@ccp-nc/crystvis-js 0.4.13

package/test/test-html/examples.js

@@ -0,0 +1,1485 @@
+'use strict';
+
+// Convenience file to store the test input files as variables
+var exampleFiles = {};
+
+exampleFiles['si8.xyz'] = `8
+Lattice="5.44 0.0 0.0 0.0 5.44 0.0 0.0 0.0 5.44" Properties=species:S:1:pos:R:3:spin:R:1 Time=0.0
+Si        0.00000000      0.00000000      0.00000000    1.0
+Si        1.36000000      1.36000000      1.36000000    0.0
+Si        2.72000000      2.72000000      0.00000000    0.0
+Si        4.08000000      4.08000000      1.36000000    0.0
+Si        2.72000000      0.00000000      2.72000000    0.0
+Si        4.08000000      1.36000000      4.08000000    0.0
+Si        0.00000000      2.72000000      2.72000000    0.0
+Si        1.36000000      4.08000000      4.08000000    0.0`;
+
+exampleFiles['H2O.xyz'] = `6
+Lattice="10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0" Properties=species:S:1:pos:R:3 pbc="T T T"
+O        0.00000000       0.00000000       0.11926200
+H        0.00000000       0.76323900      -0.47704700
+H        0.00000000      -0.76323900      -0.47704700
+O        5.00000000       0.00000000       0.11926200
+H        5.00000000       0.76323900       9.522953
+H        5.00000000       9.236761         9.522953`;
+
+exampleFiles['org.cif'] = `#------------------------------------------------------------------------------
+#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
+#$Revision: 176729 $
+#$URL: svn://www.crystallography.net/cod/cif/1/50/19/1501936.cif $
+#------------------------------------------------------------------------------
+#
+# This file is available in the Crystallography Open Database (COD),
+# http://www.crystallography.net/
+#
+# All data on this site have been placed in the public domain by the
+# contributors.
+#
+data_1501936
+loop_
+_publ_author_name
+'Stewart, Craig'
+'McDonald, Robert'
+'West, F. G.'
+_publ_section_title
+;
+ Expedient route to the tigliane-daphnane skeleton via oxonium ylide
+ [1,2]-shift.
+;
+_journal_issue                   4
+_journal_name_full               'Organic letters'
+_journal_page_first              720
+_journal_page_last               723
+_journal_paper_doi               10.1021/ol102953s
+_journal_volume                  13
+_journal_year                    2011
+_chemical_formula_moiety         'C21 H26 O4'
+_chemical_formula_sum            'C21 H26 O4'
+_chemical_formula_weight         342.42
+_chemical_name_systematic
+; 
+ ? 
+;
+_space_group_IT_number           2
+_symmetry_cell_setting           triclinic
+_symmetry_space_group_name_Hall  '-P 1'
+_symmetry_space_group_name_H-M   'P -1'
+_atom_sites_solution_hydrogens   geom
+_atom_sites_solution_primary     direct
+_atom_sites_solution_secondary   difmap
+_audit_creation_method           SHELXL-97
+_cell_angle_alpha                79.9846(4)
+_cell_angle_beta                 82.2194(4)
+_cell_angle_gamma                77.7988(4)
+_cell_formula_units_Z            2
+_cell_length_a                   8.2302(3)
+_cell_length_b                   8.2837(3)
+_cell_length_c                   13.1837(4)
+_cell_measurement_reflns_used    7347
+_cell_measurement_temperature    173(2)
+_cell_measurement_theta_max      27.48
+_cell_measurement_theta_min      2.54
+_cell_volume                     860.57(5)
+_computing_cell_refinement       'Bruker SAINT'
+_computing_data_collection       'Bruker APEX2'
+_computing_data_reduction        'Bruker SAINT'
+_computing_molecular_graphics    'Bruker SHELXTL'
+_computing_publication_material  'Bruker SHELXTL'
+_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
+_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
+_diffrn_ambient_temperature      173(2)
+_diffrn_measured_fraction_theta_full 0.986
+_diffrn_measured_fraction_theta_max 0.986
+_diffrn_measurement_device_type  'Bruker APEX-II CCD'
+_diffrn_measurement_method       '\f and \w scans'
+_diffrn_radiation_monochromator  graphite
+_diffrn_radiation_source         'fine-focus sealed tube'
+_diffrn_radiation_type           MoK\a
+_diffrn_radiation_wavelength     0.71073
+_diffrn_reflns_av_R_equivalents  0.0099
+_diffrn_reflns_av_sigmaI/netI    0.0146
+_diffrn_reflns_limit_h_max       10
+_diffrn_reflns_limit_h_min       -10
+_diffrn_reflns_limit_k_max       10
+_diffrn_reflns_limit_k_min       -10
+_diffrn_reflns_limit_l_max       17
+_diffrn_reflns_limit_l_min       -17
+_diffrn_reflns_number            7543
+_diffrn_reflns_theta_full        27.48
+_diffrn_reflns_theta_max         27.48
+_diffrn_reflns_theta_min         1.58
+_exptl_absorpt_coefficient_mu    0.090
+_exptl_absorpt_correction_T_max  0.9723
+_exptl_absorpt_correction_T_min  0.9471
+_exptl_absorpt_correction_type   integration
+_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
+_exptl_crystal_colour            colourless
+_exptl_crystal_density_diffrn    1.321
+_exptl_crystal_density_method    'not measured'
+_exptl_crystal_description       prism
+_exptl_crystal_F_000             368
+_exptl_crystal_size_max          0.61
+_exptl_crystal_size_mid          0.35
+_exptl_crystal_size_min          0.31
+_refine_diff_density_max         0.347
+_refine_diff_density_min         -0.262
+_refine_diff_density_rms         0.054
+_refine_ls_extinction_method     none
+_refine_ls_goodness_of_fit_ref   1.029
+_refine_ls_hydrogen_treatment    constr
+_refine_ls_matrix_type           full
+_refine_ls_number_parameters     227
+_refine_ls_number_reflns         3894
+_refine_ls_number_restraints     0
+_refine_ls_restrained_S_all      1.029
+_refine_ls_R_factor_all          0.0447
+_refine_ls_R_factor_gt           0.0418
+_refine_ls_shift/su_max          0.000
+_refine_ls_shift/su_mean         0.000
+_refine_ls_structure_factor_coef Fsqd
+_refine_ls_weighting_details
+'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.2631P] where P=(Fo^2^+2Fc^2^)/3'
+_refine_ls_weighting_scheme      calc
+_refine_ls_wR_factor_gt          0.1105
+_refine_ls_wR_factor_ref         0.1138
+_reflns_number_gt                3564
+_reflns_number_total             3894
+_reflns_threshold_expression     I>2\s(I)
+_cod_data_source_file            ol102953s_si_002.cif
+_cod_data_source_block           16
+_cod_depositor_comments
+;
+The following automatic conversions were performed:
+
+'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
+according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
+dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
+
+Automatic conversion script
+Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
+;
+_cod_database_code               1501936
+loop_
+_symmetry_equiv_pos_as_xyz
+'x, y, z'
+'-x, -y, -z'
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_U_iso_or_equiv
+_atom_site_adp_type
+_atom_site_occupancy
+_atom_site_symmetry_multiplicity
+_atom_site_calc_flag
+_atom_site_refinement_flags
+O1 O 0.43325(9) 0.00289(10) 0.22205(6) 0.02475(18) Uani 1 1 d .
+O2 O 0.25690(11) 0.06668(12) 0.48190(6) 0.0318(2) Uani 1 1 d .
+H2O H 0.1572 0.0969 0.4682 0.048 Uiso 1 1 calc R
+O3 O 0.03180(9) 0.07400(10) 0.35068(6) 0.02243(18) Uani 1 1 d .
+O4 O -0.05742(9) 0.12277(10) 0.18848(6) 0.02204(18) Uani 1 1 d .
+C1 C 0.23130(16) 0.31699(15) 0.05350(9) 0.0292(3) Uani 1 1 d .
+H1A H 0.1668 0.2801 0.0066 0.035 Uiso 1 1 calc R
+H1B H 0.1966 0.4394 0.0512 0.035 Uiso 1 1 calc R
+C2 C 0.41826(17) 0.26953(18) 0.02240(10) 0.0362(3) Uani 1 1 d .
+H2A H 0.4570 0.3551 -0.0324 0.043 Uiso 1 1 calc R
+H2B H 0.4466 0.1600 -0.0026 0.043 Uiso 1 1 calc R
+C3 C 0.49496(16) 0.26142(18) 0.12251(10) 0.0346(3) Uani 1 1 d .
+H3A H 0.5020 0.3746 0.1340 0.041 Uiso 1 1 calc R
+H3B H 0.6086 0.1915 0.1204 0.041 Uiso 1 1 calc R
+C4 C 0.37765(13) 0.18364(14) 0.20769(9) 0.0236(2) Uani 1 1 d .
+C5 C 0.37169(15) 0.22671(15) 0.31723(9) 0.0278(2) Uani 1 1 d .
+H5A H 0.2716 0.3123 0.3326 0.033 Uiso 1 1 calc R
+H5B H 0.4728 0.2685 0.3250 0.033 Uiso 1 1 calc R
+C6 C 0.36401(14) 0.05939(14) 0.38863(9) 0.0249(2) Uani 1 1 d .
+H6 H 0.4795 0.0130 0.4087 0.030 Uiso 1 1 calc R
+C7 C 0.33164(13) -0.05107(13) 0.31315(8) 0.0221(2) Uani 1 1 d .
+H7 H 0.3766 -0.1709 0.3390 0.026 Uiso 1 1 calc R
+C8 C 0.14955(13) -0.03284(13) 0.28705(8) 0.0200(2) Uani 1 1 d .
+C9 C 0.09823(15) -0.20349(14) 0.30165(9) 0.0274(2) Uani 1 1 d .
+H9A H 0.1342 -0.2692 0.3677 0.033 Uiso 1 1 calc R
+H9B H -0.0251 -0.1870 0.3061 0.033 Uiso 1 1 calc R
+C10 C 0.17450(18) -0.30157(15) 0.21329(10) 0.0335(3) Uani 1 1 d .
+H10A H 0.2980 -0.3217 0.2093 0.040 Uiso 1 1 calc R
+H10B H 0.1393 -0.4111 0.2257 0.040 Uiso 1 1 calc R
+C11 C 0.11557(18) -0.20110(15) 0.11223(10) 0.0320(3) Uani 1 1 d .
+H11A H -0.0079 -0.1821 0.1166 0.038 Uiso 1 1 calc R
+H11B H 0.1615 -0.2652 0.0546 0.038 Uiso 1 1 calc R
+C12 C 0.17208(14) -0.03337(14) 0.09030(8) 0.0243(2) Uani 1 1 d .
+H12A H 0.2952 -0.0536 0.0750 0.029 Uiso 1 1 calc R
+H12B H 0.1235 0.0326 0.0277 0.029 Uiso 1 1 calc R
+C13 C 0.12298(12) 0.06918(12) 0.17872(8) 0.0190(2) Uani 1 1 d .
+C14 C 0.20338(13) 0.22587(13) 0.16509(8) 0.0210(2) Uani 1 1 d .
+H14 H 0.1286 0.3076 0.2067 0.025 Uiso 1 1 calc R
+C15 C -0.11096(13) 0.13931(14) 0.29369(8) 0.0222(2) Uani 1 1 d .
+H15 H -0.1989 0.0710 0.3197 0.027 Uiso 1 1 calc R
+C16 C -0.17827(13) 0.31719(14) 0.31250(9) 0.0246(2) Uani 1 1 d .
+C17 C -0.21011(15) 0.44865(15) 0.23268(10) 0.0285(2) Uani 1 1 d .
+H17 H -0.1901 0.4287 0.1628 0.034 Uiso 1 1 calc R
+C18 C -0.27164(16) 0.61039(16) 0.25492(11) 0.0356(3) Uani 1 1 d .
+H18 H -0.2950 0.7001 0.2001 0.043 Uiso 1 1 calc R
+C19 C -0.29871(16) 0.64062(17) 0.35582(12) 0.0402(3) Uani 1 1 d .
+H19 H -0.3359 0.7515 0.3706 0.048 Uiso 1 1 calc R
+C20 C -0.2715(2) 0.5084(2) 0.43574(13) 0.0532(4) Uani 1 1 d .
+H20 H -0.2928 0.5283 0.5056 0.064 Uiso 1 1 calc R
+C21 C -0.2133(2) 0.34710(19) 0.41411(11) 0.0450(4) Uani 1 1 d .
+H21 H -0.1973 0.2566 0.4692 0.054 Uiso 1 1 calc R
+loop_
+_atom_site_aniso_label
+_atom_site_aniso_U_11
+_atom_site_aniso_U_22
+_atom_site_aniso_U_33
+_atom_site_aniso_U_23
+_atom_site_aniso_U_13
+_atom_site_aniso_U_12
+O1 0.0204(4) 0.0269(4) 0.0259(4) -0.0057(3) -0.0017(3) -0.0012(3)
+O2 0.0315(4) 0.0438(5) 0.0215(4) -0.0075(4) -0.0049(3) -0.0067(4)
+O3 0.0201(4) 0.0270(4) 0.0189(4) -0.0043(3) -0.0034(3) 0.0000(3)
+O4 0.0195(4) 0.0265(4) 0.0204(4) -0.0038(3) -0.0048(3) -0.0031(3)
+C1 0.0362(6) 0.0255(5) 0.0262(6) 0.0017(4) -0.0051(5) -0.0101(5)
+C2 0.0391(7) 0.0386(7) 0.0290(6) 0.0001(5) 0.0050(5) -0.0127(5)
+C3 0.0282(6) 0.0416(7) 0.0349(6) -0.0006(5) 0.0006(5) -0.0155(5)
+C4 0.0217(5) 0.0248(5) 0.0253(5) -0.0034(4) -0.0030(4) -0.0068(4)
+C5 0.0307(6) 0.0285(6) 0.0277(6) -0.0061(4) -0.0078(4) -0.0092(4)
+C6 0.0234(5) 0.0292(6) 0.0230(5) -0.0055(4) -0.0074(4) -0.0028(4)
+C7 0.0214(5) 0.0223(5) 0.0218(5) -0.0028(4) -0.0056(4) -0.0008(4)
+C8 0.0213(5) 0.0196(5) 0.0191(5) -0.0029(4) -0.0035(4) -0.0031(4)
+C9 0.0341(6) 0.0219(5) 0.0272(6) 0.0021(4) -0.0083(5) -0.0093(4)
+C10 0.0480(7) 0.0194(5) 0.0349(6) -0.0034(5) -0.0132(5) -0.0058(5)
+C11 0.0472(7) 0.0235(6) 0.0294(6) -0.0073(4) -0.0117(5) -0.0083(5)
+C12 0.0299(5) 0.0235(5) 0.0205(5) -0.0059(4) -0.0041(4) -0.0040(4)
+C13 0.0188(5) 0.0189(5) 0.0196(5) -0.0026(4) -0.0039(4) -0.0027(4)
+C14 0.0219(5) 0.0200(5) 0.0217(5) -0.0024(4) -0.0034(4) -0.0051(4)
+C15 0.0188(5) 0.0261(5) 0.0212(5) -0.0015(4) -0.0033(4) -0.0038(4)
+C16 0.0187(5) 0.0278(5) 0.0268(5) -0.0059(4) -0.0028(4) -0.0020(4)
+C17 0.0250(5) 0.0286(6) 0.0312(6) -0.0035(5) -0.0044(4) -0.0032(4)
+C18 0.0289(6) 0.0276(6) 0.0484(8) -0.0032(5) -0.0076(5) -0.0008(5)
+C19 0.0284(6) 0.0338(7) 0.0599(9) -0.0201(6) -0.0106(6) 0.0049(5)
+C20 0.0639(10) 0.0522(9) 0.0397(8) -0.0233(7) -0.0113(7) 0.0147(8)
+C21 0.0585(9) 0.0408(8) 0.0282(7) -0.0085(6) -0.0068(6) 0.0113(6)
+loop_
+_atom_type_symbol
+_atom_type_description
+_atom_type_scat_dispersion_real
+_atom_type_scat_dispersion_imag
+_atom_type_scat_source
+C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+loop_
+_geom_angle_atom_site_label_1
+_geom_angle_atom_site_label_2
+_geom_angle_atom_site_label_3
+_geom_angle
+C7 O1 C4 102.79(8)
+C15 O3 C8 106.30(7)
+C15 O4 C13 107.90(7)
+C2 C1 C14 105.14(9)
+C1 C2 C3 103.37(10)
+C2 C3 C4 105.12(10)
+O1 C4 C3 108.63(9)
+O1 C4 C5 103.13(9)
+C3 C4 C5 117.53(10)
+O1 C4 C14 108.27(8)
+C3 C4 C14 105.59(9)
+C5 C4 C14 113.35(9)
+C4 C5 C6 103.88(9)
+O2 C6 C5 116.61(10)
+O2 C6 C7 117.45(10)
+C5 C6 C7 102.19(9)
+O1 C7 C6 100.99(9)
+O1 C7 C8 109.50(8)
+C6 C7 C8 118.01(9)
+O3 C8 C9 108.90(9)
+O3 C8 C13 99.92(8)
+C9 C8 C13 113.17(9)
+O3 C8 C7 111.63(8)
+C9 C8 C7 111.12(9)
+C13 C8 C7 111.61(8)
+C10 C9 C8 112.28(10)
+C11 C10 C9 108.77(10)
+C10 C11 C12 110.83(10)
+C13 C12 C11 114.11(9)
+O4 C13 C12 108.21(8)
+O4 C13 C8 100.85(8)
+C12 C13 C8 114.25(8)
+O4 C13 C14 108.43(8)
+C12 C13 C14 114.66(9)
+C8 C13 C14 109.39(8)
+C1 C14 C13 116.60(9)
+C1 C14 C4 105.76(9)
+C13 C14 C4 111.64(8)
+O4 C15 O3 107.05(8)
+O4 C15 C16 114.21(9)
+O3 C15 C16 108.24(8)
+C17 C16 C21 119.43(11)
+C17 C16 C15 122.58(10)
+C21 C16 C15 117.97(11)
+C16 C17 C18 119.94(12)
+C19 C18 C17 120.39(12)
+C18 C19 C20 119.60(13)
+C19 C20 C21 120.19(14)
+C16 C21 C20 120.35(13)
+loop_
+_geom_bond_atom_site_label_1
+_geom_bond_atom_site_label_2
+_geom_bond_distance
+O1 C7 1.4286(13)
+O1 C4 1.4568(13)
+O2 C6 1.4152(14)
+O3 C15 1.4376(12)
+O3 C8 1.4498(12)
+O4 C15 1.4184(13)
+O4 C13 1.4518(12)
+C1 C2 1.5232(18)
+C1 C14 1.5436(15)
+C2 C3 1.5236(19)
+C3 C4 1.5252(16)
+C4 C5 1.5387(15)
+C4 C14 1.5597(14)
+C5 C6 1.5422(16)
+C6 C7 1.5459(15)
+C7 C8 1.5534(14)
+C8 C9 1.5328(15)
+C8 C13 1.5454(14)
+C9 C10 1.5254(17)
+C10 C11 1.5237(17)
+C11 C12 1.5256(16)
+C12 C13 1.5217(14)
+C13 C14 1.5507(14)
+C15 C16 1.5115(15)
+C16 C17 1.3847(16)
+C16 C21 1.3854(17)
+C17 C18 1.3954(17)
+C18 C19 1.376(2)
+C19 C20 1.385(2)
+C20 C21 1.386(2)
+loop_
+_geom_hbond_atom_site_label_D
+_geom_hbond_atom_site_label_H
+_geom_hbond_atom_site_label_A
+_geom_hbond_distance_DH
+_geom_hbond_distance_HA
+_geom_hbond_distance_DA
+_geom_hbond_angle_DHA
+O2 H2O O3 0.84 2.03 2.6856(11) 134.4
+loop_
+_geom_torsion_atom_site_label_1
+_geom_torsion_atom_site_label_2
+_geom_torsion_atom_site_label_3
+_geom_torsion_atom_site_label_4
+_geom_torsion
+C14 C1 C2 C3 -36.03(12)
+C1 C2 C3 C4 38.59(13)
+C7 O1 C4 C3 171.08(9)
+C7 O1 C4 C5 45.66(10)
+C7 O1 C4 C14 -74.71(10)
+C2 C3 C4 O1 90.00(11)
+C2 C3 C4 C5 -153.50(11)
+C2 C3 C4 C14 -25.95(13)
+O1 C4 C5 C6 -19.76(11)
+C3 C4 C5 C6 -139.21(10)
+C14 C4 C5 C6 97.07(10)
+C4 C5 C6 O2 -140.12(9)
+C4 C5 C6 C7 -10.64(11)
+C4 O1 C7 C6 -52.55(9)
+C4 O1 C7 C8 72.65(10)
+O2 C6 C7 O1 167.08(9)
+C5 C6 C7 O1 38.13(10)
+O2 C6 C7 C8 47.83(13)
+C5 C6 C7 C8 -81.11(11)
+C15 O3 C8 C9 -81.23(10)
+C15 O3 C8 C13 37.59(9)
+C15 O3 C8 C7 155.72(8)
+O1 C7 C8 O3 -122.30(9)
+C6 C7 C8 O3 -7.63(13)
+O1 C7 C8 C9 115.92(10)
+C6 C7 C8 C9 -129.40(10)
+O1 C7 C8 C13 -11.42(12)
+C6 C7 C8 C13 103.25(11)
+O3 C8 C9 C10 160.32(9)
+C13 C8 C9 C10 50.17(12)
+C7 C8 C9 C10 -76.32(11)
+C8 C9 C10 C11 -59.99(13)
+C9 C10 C11 C12 60.93(14)
+C10 C11 C12 C13 -53.49(14)
+C15 O4 C13 C12 150.64(9)
+C15 O4 C13 C8 30.42(9)
+C15 O4 C13 C14 -84.43(9)
+C11 C12 C13 O4 -68.27(11)
+C11 C12 C13 C8 43.17(13)
+C11 C12 C13 C14 170.58(9)
+O3 C8 C13 O4 -40.93(9)
+C9 C8 C13 O4 74.70(10)
+C7 C8 C13 O4 -159.07(8)
+O3 C8 C13 C12 -156.73(8)
+C9 C8 C13 C12 -41.11(12)
+C7 C8 C13 C12 85.12(11)
+O3 C8 C13 C14 73.20(9)
+C9 C8 C13 C14 -171.18(9)
+C7 C8 C13 C14 -44.95(11)
+C2 C1 C14 C13 -104.72(11)
+C2 C1 C14 C4 20.01(12)
+O4 C13 C14 C1 -86.70(11)
+C12 C13 C14 C1 34.33(13)
+C8 C13 C14 C1 164.18(9)
+O4 C13 C14 C4 151.61(8)
+C12 C13 C14 C4 -87.37(11)
+C8 C13 C14 C4 42.48(11)
+O1 C4 C14 C1 -112.58(9)
+C3 C4 C14 C1 3.62(12)
+C5 C4 C14 C1 133.64(10)
+O1 C4 C14 C13 15.19(11)
+C3 C4 C14 C13 131.38(10)
+C5 C4 C14 C13 -98.59(10)
+C13 O4 C15 O3 -7.90(10)
+C13 O4 C15 C16 111.90(9)
+C8 O3 C15 O4 -20.10(10)
+C8 O3 C15 C16 -143.65(9)
+O4 C15 C16 C17 9.96(15)
+O3 C15 C16 C17 129.09(11)
+O4 C15 C16 C21 -171.89(11)
+O3 C15 C16 C21 -52.76(14)
+C21 C16 C17 C18 2.13(19)
+C15 C16 C17 C18 -179.75(10)
+C16 C17 C18 C19 0.94(19)
+C17 C18 C19 C20 -2.8(2)
+C18 C19 C20 C21 1.6(3)
+C17 C16 C21 C20 -3.3(2)
+C15 C16 C21 C20 178.47(14)
+C19 C20 C21 C16 1.5(3)
+`
+
+exampleFiles['example_single.cif'] = `#########################################################################
+#                                   #
+#           THIS IS AN EXAMPLE OF A CIF REPORTING A SINGLE      #
+#       STRUCTURE AND INCLUDING USER-DEFINABLE TEXT         #
+#       SECTIONS                            #
+#                                   #
+#########################################################################
+
+data_global
+
+loop_
+_publ_body_element
+_publ_body_title
+_publ_body_contents
+
+ section . 
+;
+?
+;
+ section 
+;
+Introduction
+; 
+;\
+INTRODUCTION TEXT HERE
+;
+ section Experimental 
+;
+?
+;
+ subsection 'Synthesis and crystallization'
+;
+TEXT HERE
+;
+
+ subsection Refinement
+;
+TEXT HERE
+;
+
+ section 'Results and discussion'
+;
+TEXT HERE
+;
+
+#=============================================================
+
+_audit_creation_date        'June 17, 2013'
+_audit_creation_method      'from SHELXL-97'
+_audit_update_record
+;
+;
+
+#===================================================================
+# 1. SUBMISSION DETAILS
+
+_publ_contact_author_name       'NAME'
+_publ_contact_author_address
+;
+ADDRESS
+;
+
+_publ_contact_author_phone      ?
+_publ_contact_author_fax        ?
+_publ_contact_author_email      ?
+
+_publ_requested_journal         'Acta Crystallographica C'
+_publ_requested_category        FA
+_publ_requested_coeditor_name   ?
+
+_publ_contact_letter
+;
+;
+
+#=====================================================================
+# 2. PROCESSING SUMMARY  (IUCr Office Use Only)
+
+_journal_date_recd_electronic     ?
+_journal_date_to_coeditor         ?
+_journal_date_from_coeditor       ?
+_journal_date_accepted            ?
+_journal_date_printers_first      ?
+_journal_date_printers_final      ?
+_journal_date_proofs_out          ?
+_journal_date_proofs_in           ?
+_journal_coeditor_name            ?
+_journal_coeditor_code            ?
+_journal_paper_doi                ?
+_journal_paper_category           FA
+_journal_coeditor_notes           ?
+_journal_techeditor_code          ?
+_iucr_compatibility_tag           ACTA95
+_journal_techeditor_notes         ?
+_journal_coden_ASTM               ACSCGG
+_journal_name_full                'Acta Crystallographica, Section C'
+_journal_year                     ?
+_journal_volume                   ?
+_journal_issue                    ?
+_journal_page_first               ?
+_journal_page_last                ?
+_journal_suppl_publ_number        ?
+_journal_suppl_publ_pages         ?
+
+#=====================================================================
+# 3. TITLE AND AUTHOR LIST
+
+_publ_section_title
+;
+TITLE
+;
+
+loop_
+_publ_author_name
+_publ_author_address
+_publ_author_email
+_publ_author_footnote
+'NAME'
+;  
+ADDRESS
+;
+? ?
+
+#======================================================================
+# 4. TEXT
+
+_publ_section_synopsis
+;
+TEXT HERE
+;
+
+_publ_section_keywords
+;
+TEXT HERE
+;
+
+_publ_section_abstract
+;
+TEXT HERE
+;
+
+_publ_section_references
+;
+REFERENCES HERE
+;
+
+_publ_section_figure_captions  
+;
+FIGURE CAPTIONS HERE
+;
+
+_publ_section_table_legends
+;
+TABLE CAPTIONS HERE
+;
+
+_publ_section_acknowledgements
+;
+ACKNOWLEDGEMENTS HERE
+;
+
+#=====================================================================
+
+data_I
+
+#=====================================================================
+# 5. Chemical Data
+
+_chemical_name_systematic
+;\
+(6<i>R</i>*,11<i>R</i>*)-5-Acetyl-11-ethyl-6,11-dihydro-5<i>H</i>-\
+dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxylic acid
+;
+_chemical_name_common             ?
+_chemical_melting_point           ?
+_chemical_formula_moiety          'C19 H19 N O3' 
+_chemical_formula_sum             'C19 H19 N O3' 
+_chemical_formula_weight          309.35 
+_chemical_compound_source         'synthesised by authors, see text'
+_chemical_formula_iupac           'C19 H19 N O3' 
+
+loop_
+ _atom_type_symbol
+ _atom_type_description
+ _atom_type_scat_dispersion_real
+ _atom_type_scat_dispersion_imag
+ _atom_type_scat_source
+ 'C'  'C'   0.0033   0.0016
+ 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+ 'H'  'H'   0.0000   0.0000
+ 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
+ 'N'  'N'   0.0061   0.0033
+ 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+ 'O'  'O'   0.0106   0.0060
+ 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+
+
+_symmetry_cell_setting            monoclinic
+_symmetry_space_group_name_H-M    'P 21'
+_symmetry_space_group_name_Hall   'P 2yb'
+
+loop_
+ _symmetry_equiv_pos_as_xyz
+'x, y, z' 
+ '-x, y+1/2, -z' 
+
+_cell_length_a                    8.8053(3) 
+_cell_length_b                    10.9821(4) 
+_cell_length_c                    9.0080(6) 
+_cell_angle_alpha                 90.00 
+_cell_angle_beta                  118.510(3) 
+_cell_angle_gamma                 90.00 
+_cell_volume                      765.45(6) 
+_cell_formula_units_Z             2 
+_cell_measurement_temperature     120(2)
+_cell_measurement_reflns_used     1853
+_cell_measurement_theta_min       3.20
+_cell_measurement_theta_max       27.50
+
+_exptl_crystal_description        rod
+_exptl_crystal_colour             colourless
+_exptl_crystal_size_max           0.26
+_exptl_crystal_size_mid           0.14
+_exptl_crystal_size_min           0.10
+_exptl_crystal_density_meas       ?
+_exptl_crystal_density_diffrn     1.342
+_exptl_crystal_density_method     'not measured'
+_exptl_crystal_F_000              328
+_exptl_absorpt_coefficient_mu     0.091
+_exptl_absorpt_correction_type    multi-scan
+_exptl_absorpt_process_details    '(SADABS; Sheldrick, 2003)'
+_exptl_absorpt_correction_T_min   0.977
+_exptl_absorpt_correction_T_max   0.991
+
+_exptl_special_details
+?
+
+_diffrn_ambient_temperature       120(2)
+_diffrn_radiation_wavelength      0.71073
+_diffrn_radiation_type            'Mo K\a'
+_diffrn_radiation_source          'Bruker Nonius FR591 rotating anode'
+_diffrn_radiation_monochromator   graphite
+_diffrn_measurement_device_type   'Bruker Nonius KappaCCD area-detector'
+_diffrn_measurement_method        '\f and \w'
+_diffrn_detector_area_resol_mean  9.091
+_diffrn_standards_interval_count  0
+_diffrn_standards_interval_time   0
+_diffrn_standards_number          0
+_diffrn_standards_decay_%         0
+
+_diffrn_reflns_number             13276 
+_diffrn_reflns_av_R_equivalents   0.0486 
+_diffrn_reflns_av_sigmaI/netI     0.0321 
+_diffrn_reflns_limit_h_min       -11 
+_diffrn_reflns_limit_h_max        11 
+_diffrn_reflns_limit_k_min       -14 
+_diffrn_reflns_limit_k_max        14 
+_diffrn_reflns_limit_l_min       -11 
+_diffrn_reflns_limit_l_max        11 
+_diffrn_reflns_theta_min          3.71
+_diffrn_reflns_theta_max          27.50
+_diffrn_reflns_theta_full              27.50
+_diffrn_measured_fraction_theta_max    0.997
+_diffrn_measured_fraction_theta_full   0.997
+_reflns_number_total              1851
+_reflns_number_gt                 1638
+_reflns_threshold_expression      I>2\s(I)
+
+_computing_data_collection        'COLLECT (Nonius, 1998)' 
+_computing_cell_refinement        
+'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
+_computing_data_reduction         
+'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
+_computing_structure_solution     'SIR2004 (Burla et al., 2005)'
+_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'  
+_computing_molecular_graphics     'PLATON (Spek, 2009)'
+_computing_publication_material 
+'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
+
+#=========================================================================
+# 8. Refinement Data
+
+_refine_ls_structure_factor_coef  Fsqd
+_refine_ls_matrix_type            full
+_refine_ls_weighting_scheme       calc
+_refine_ls_weighting_details
+'w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.1657P] where P=(Fo^2^+2Fc^2^)/3' 
+_atom_sites_solution_primary      direct
+_atom_sites_solution_secondary    difmap
+_atom_sites_solution_hydrogens    geom
+_refine_ls_hydrogen_treatment     constr
+_refine_ls_extinction_method      none
+_refine_ls_extinction_coef        ?
+_chemical_absolute_configuration  unk
+_refine_ls_number_reflns          1851 
+_refine_ls_number_parameters      210 
+_refine_ls_number_restraints      1 
+_refine_ls_R_factor_all           0.0455 
+_refine_ls_R_factor_gt            0.0360 
+_refine_ls_wR_factor_ref          0.0807 
+_refine_ls_wR_factor_gt           0.0772 
+_refine_ls_goodness_of_fit_ref    1.146 
+_refine_ls_restrained_S_all       1.146 
+_refine_ls_shift/su_max           0.001
+_refine_ls_shift/su_mean          0.000
+_refine_diff_density_max          0.209
+_refine_diff_density_min         -0.240
+
+#=========================================================================
+# 9. Atomic Coordinates and Displacement Parameters
+
+loop_
+ _atom_site_label
+ _atom_site_type_symbol
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_U_iso_or_equiv
+ _atom_site_adp_type
+ _atom_site_occupancy
+ _atom_site_symmetry_multiplicity
+ _atom_site_calc_flag
+ _atom_site_refinement_flags
+ _atom_site_disorder_assembly
+ _atom_site_disorder_group
+C1 C 0.6424(3) 0.5942(2) 0.7939(3) 0.0186(5) Uani 1 1 d . . . 
+H1 H 0.6599 0.6154 0.9031 0.022 Uiso 1 1 calc R . . 
+C2 C 0.7828(3) 0.5595(2) 0.7731(3) 0.0211(5) Uani 1 1 d . . . 
+H2 H 0.8953 0.5589 0.8678 0.025 Uiso 1 1 calc R . . 
+C3 C 0.7604(3) 0.5255(2) 0.6149(3) 0.0202(5) Uani 1 1 d . . . 
+H3 H 0.8563 0.4993 0.6019 0.024 Uiso 1 1 calc R . . 
+C4 C 0.5955(3) 0.5306(2) 0.4757(3) 0.0166(5) Uani 1 1 d . . . 
+H4 H 0.5780 0.5079 0.3669 0.020 Uiso 1 1 calc R . . 
+C4a C 0.4576(3) 0.5687(2) 0.4973(3) 0.0142(5) Uani 1 1 d . . . 
+N5 N 0.2883(2) 0.58197(17) 0.3533(2) 0.0132(4) Uani 1 1 d . . . 
+C6 C 0.1469(3) 0.4966(2) 0.3244(3) 0.0128(4) Uani 1 1 d . . . 
+H6 H 0.0389 0.5461 0.2831 0.015 Uiso 1 1 calc R . . 
+C6a C 0.1714(3) 0.4295(2) 0.4842(3) 0.0145(5) Uani 1 1 d . . . 
+C7 C 0.1243(3) 0.3077(2) 0.4737(3) 0.0174(5) Uani 1 1 d . . . 
+H7 H 0.0884 0.2652 0.3704 0.021 Uiso 1 1 calc R . . 
+C8 C 0.1286(3) 0.2465(2) 0.6107(3) 0.0189(5) Uani 1 1 d . . . 
+H8 H 0.0977 0.1628 0.6008 0.023 Uiso 1 1 calc R . . 
+C9 C 0.1780(3) 0.3073(2) 0.7616(3) 0.0188(5) Uani 1 1 d . . . 
+H9 H 0.1759 0.2670 0.8540 0.023 Uiso 1 1 calc R . . 
+C10 C 0.2305(3) 0.4277(2) 0.7762(3) 0.0185(5) Uani 1 1 d . . . 
+H10 H 0.2674 0.4685 0.8808 0.022 Uiso 1 1 calc R . . 
+C10a C 0.2307(3) 0.4909(2) 0.6412(3) 0.0151(5) Uani 1 1 d . . . 
+C11 C 0.3097(3) 0.6185(2) 0.6677(3) 0.0150(5) Uani 1 1 d . . . 
+H11 H 0.2307 0.6694 0.5686 0.018 Uiso 1 1 calc R . . 
+C11a C 0.4763(3) 0.5982(2) 0.6566(3) 0.0145(5) Uani 1 1 d . . . 
+C51 C 0.2534(3) 0.6720(2) 0.2388(3) 0.0142(5) Uani 1 1 d . . . 
+O51 O 0.10670(19) 0.68043(16) 0.11339(19) 0.0180(4) Uani 1 1 d . . . 
+C52 C 0.3950(3) 0.7609(2) 0.2675(3) 0.0189(5) Uani 1 1 d . . . 
+H52A H 0.4784 0.7219 0.2397 0.028 Uiso 1 1 calc R . . 
+H52B H 0.4537 0.7862 0.3862 0.028 Uiso 1 1 calc R . . 
+H52C H 0.3452 0.8324 0.1952 0.028 Uiso 1 1 calc R . . 
+C61 C 0.1208(3) 0.4093(2) 0.1806(3) 0.0145(5) Uani 1 1 d . . . 
+O61 O -0.0387(2) 0.36474(17) 0.10291(19) 0.0186(4) Uani 1 1 d . . . 
+H61 H -0.0487 0.3107 0.0297 0.028 Uiso 1 1 d R . . 
+O62 O 0.2327(2) 0.38608(17) 0.1438(2) 0.0224(4) Uani 1 1 d . . . 
+C111 C 0.3325(3) 0.6837(2) 0.8280(3) 0.0202(5) Uani 1 1 d . . . 
+H11A H 0.2247 0.6761 0.8362 0.024 Uiso 1 1 calc R . . 
+H11B H 0.4266 0.6440 0.9284 0.024 Uiso 1 1 calc R . . 
+C112 C 0.3752(3) 0.8181(2) 0.8272(3) 0.0229(5) Uani 1 1 d . . . 
+H12A H 0.4821 0.8260 0.8195 0.034 Uiso 1 1 calc R . . 
+H12B H 0.3905 0.8565 0.9317 0.034 Uiso 1 1 calc R . . 
+H12C H 0.2804 0.8583 0.7300 0.034 Uiso 1 1 calc R . . 
+
+loop_
+ _atom_site_aniso_label
+ _atom_site_aniso_U_11
+ _atom_site_aniso_U_22
+ _atom_site_aniso_U_33
+ _atom_site_aniso_U_23
+ _atom_site_aniso_U_13
+ _atom_site_aniso_U_12
+C1 0.0214(12) 0.0168(12) 0.0133(11) -0.0003(10) 0.0048(10) -0.0021(10) 
+C2 0.0163(12) 0.0170(13) 0.0222(13) 0.0035(10) 0.0027(10) -0.0025(9) 
+C3 0.0158(11) 0.0198(13) 0.0252(13) 0.0052(10) 0.0101(11) 0.0018(10) 
+C4 0.0191(11) 0.0145(12) 0.0168(11) 0.0012(9) 0.0091(10) -0.0002(9) 
+C4a 0.0138(11) 0.0128(12) 0.0136(11) 0.0021(9) 0.0045(10) -0.0010(8) 
+N5 0.0120(9) 0.0137(10) 0.0117(9) 0.0010(8) 0.0038(8) -0.0010(7) 
+C6 0.0117(10) 0.0148(11) 0.0113(10) -0.0002(9) 0.0049(9) -0.0006(8) 
+C6a 0.0133(11) 0.0176(12) 0.0136(11) 0.0004(9) 0.0071(9) 0.0010(9) 
+C7 0.0156(11) 0.0201(12) 0.0151(11) -0.0019(9) 0.0061(9) -0.0004(9) 
+C8 0.0177(12) 0.0162(12) 0.0217(12) 0.0009(10) 0.0085(10) -0.0028(10) 
+C9 0.0173(12) 0.0222(13) 0.0183(12) 0.0054(10) 0.0097(10) 0.0008(10) 
+C10 0.0172(12) 0.0242(13) 0.0135(11) -0.0006(10) 0.0069(10) 0.0020(10) 
+C10a 0.0125(10) 0.0167(11) 0.0162(11) 0.0002(9) 0.0068(9) 0.0006(9) 
+C11 0.0152(11) 0.0167(12) 0.0135(11) -0.0015(9) 0.0073(9) -0.0009(9) 
+C11a 0.0184(12) 0.0098(10) 0.0156(11) 0.0006(9) 0.0083(10) -0.0010(9) 
+C51 0.0168(11) 0.0142(11) 0.0121(11) -0.0020(9) 0.0074(9) 0.0004(9) 
+O51 0.0161(8) 0.0186(9) 0.0150(8) 0.0025(7) 0.0040(7) 0.0005(7) 
+C52 0.0207(12) 0.0162(12) 0.0194(12) 0.0029(10) 0.0092(10) -0.0010(10) 
+C61 0.0176(11) 0.0127(11) 0.0117(10) 0.0022(9) 0.0058(9) 0.0001(9) 
+O61 0.0176(8) 0.0213(9) 0.0150(8) -0.0065(7) 0.0062(7) -0.0045(7) 
+O62 0.0221(9) 0.0252(10) 0.0241(9) -0.0062(8) 0.0144(8) -0.0024(7) 
+C111 0.0243(12) 0.0195(13) 0.0176(12) -0.0036(11) 0.0106(10) -0.0018(11) 
+C112 0.0265(13) 0.0208(13) 0.0248(13) -0.0065(10) 0.0151(11) -0.0031(10) 
+
+#=========================================================================
+# 10. Molecular Geometry
+
+loop_
+ _geom_bond_atom_site_label_1
+ _geom_bond_atom_site_label_2
+ _geom_bond_distance
+ _geom_bond_site_symmetry_2
+ _geom_bond_publ_flag
+C1 C2 1.388(4) . ? 
+C1 C11a 1.395(3) . ? 
+C1 H1 0.9500 . ? 
+C2 C3 1.393(4) . ? 
+C2 H2 0.9500 . ? 
+C3 C4 1.395(3) . ? 
+C3 H3 0.9500 . ? 
+C4 C4a 1.383(3) . ? 
+C4 H4 0.9500 . ? 
+C4a C11a 1.402(3) . ? 
+C4a N5 1.442(3) . ? 
+N5 C51 1.354(3) . ? 
+N5 C6 1.479(3) . ? 
+C6 C6a 1.538(3) . ? 
+C6 C61 1.538(3) . ? 
+C6 H6 1.0000 . ? 
+C6a C7 1.390(3) . ? 
+C6a C10a 1.423(3) . ? 
+C7 C8 1.390(3) . ? 
+C7 H7 0.9500 . ? 
+C8 C9 1.386(3) . ? 
+C8 H8 0.9500 . ? 
+C9 C10 1.386(3) . ? 
+C9 H9 0.9500 . ? 
+C10 C10a 1.401(3) . ? 
+C10 H10 0.9500 . ? 
+C10a C11 1.532(3) . ? 
+C11 C11a 1.533(3) . ? 
+C11 C111 1.536(3) . ? 
+C11 H11 1.0000 . ? 
+C51 O51 1.249(3) . ? 
+C51 C52 1.506(3) . ? 
+C52 H52A 0.9800 . ? 
+C52 H52B 0.9800 . ? 
+C52 H52C 0.9800 . ? 
+C61 O62 1.207(3) . ? 
+C61 O61 1.328(3) . ? 
+O61 H61 0.8602 . ? 
+C111 C112 1.523(4) . ? 
+C111 H11A 0.9900 . ? 
+C111 H11B 0.9900 . ? 
+C112 H12A 0.9800 . ? 
+C112 H12B 0.9800 . ? 
+C112 H12C 0.9800 . ? 
+
+loop_
+ _geom_angle_atom_site_label_1
+ _geom_angle_atom_site_label_2
+ _geom_angle_atom_site_label_3
+ _geom_angle
+ _geom_angle_site_symmetry_1
+ _geom_angle_site_symmetry_3
+ _geom_angle_publ_flag
+C2 C1 C11a 120.9(2) . . ? 
+C2 C1 H1 119.5 . . ? 
+C11a C1 H1 119.5 . . ? 
+C1 C2 C3 120.7(2) . . ? 
+C1 C2 H2 119.6 . . ? 
+C3 C2 H2 119.6 . . ? 
+C2 C3 C4 119.1(2) . . ? 
+C2 C3 H3 120.4 . . ? 
+C4 C3 H3 120.4 . . ? 
+C4a C4 C3 119.6(2) . . ? 
+C4a C4 H4 120.2 . . ? 
+C3 C4 H4 120.2 . . ? 
+C4 C4a C11a 122.1(2) . . ? 
+C4 C4a N5 120.27(19) . . ? 
+C11a C4a N5 117.61(19) . . ? 
+C51 N5 C4a 121.36(18) . . ? 
+C51 N5 C6 117.57(18) . . ? 
+C4a N5 C6 121.06(17) . . ? 
+N5 C6 C6a 114.16(18) . . ? 
+N5 C6 C61 108.54(17) . . ? 
+C6a C6 C61 112.80(19) . . ? 
+N5 C6 H6 107.0 . . ? 
+C6a C6 H6 107.0 . . ? 
+C61 C6 H6 107.0 . . ? 
+C7 C6a C10a 118.7(2) . . ? 
+C7 C6a C6 119.6(2) . . ? 
+C10a C6a C6 121.6(2) . . ? 
+C8 C7 C6a 121.6(2) . . ? 
+C8 C7 H7 119.2 . . ? 
+C6a C7 H7 119.2 . . ? 
+C9 C8 C7 120.0(2) . . ? 
+C9 C8 H8 120.0 . . ? 
+C7 C8 H8 120.0 . . ? 
+C8 C9 C10 119.2(2) . . ? 
+C8 C9 H9 120.4 . . ? 
+C10 C9 H9 120.4 . . ? 
+C9 C10 C10a 122.0(2) . . ? 
+C9 C10 H10 119.0 . . ? 
+C10a C10 H10 119.0 . . ? 
+C10 C10a C6a 118.4(2) . . ? 
+C10 C10a C11 120.5(2) . . ? 
+C6a C10a C11 120.8(2) . . ? 
+C10a C11 C11a 103.51(18) . . ? 
+C10a C11 C111 114.78(19) . . ? 
+C11a C11 C111 115.41(19) . . ? 
+C10a C11 H11 107.6 . . ? 
+C11a C11 H11 107.6 . . ? 
+C111 C11 H11 107.6 . . ? 
+C1 C11a C4a 117.4(2) . . ? 
+C1 C11a C11 125.3(2) . . ? 
+C4a C11a C11 116.87(19) . . ? 
+O51 C51 N5 120.3(2) . . ? 
+O51 C51 C52 121.4(2) . . ? 
+N5 C51 C52 118.30(19) . . ? 
+C51 C52 H52A 109.5 . . ? 
+C51 C52 H52B 109.5 . . ? 
+H52A C52 H52B 109.5 . . ? 
+C51 C52 H52C 109.5 . . ? 
+H52A C52 H52C 109.5 . . ? 
+H52B C52 H52C 109.5 . . ? 
+O62 C61 O61 125.0(2) . . ? 
+O62 C61 C6 123.3(2) . . ? 
+O61 C61 C6 111.64(18) . . ? 
+C61 O61 H61 110.7 . . ? 
+C112 C111 C11 111.7(2) . . ? 
+C112 C111 H11A 109.3 . . ? 
+C11 C111 H11A 109.3 . . ? 
+C112 C111 H11B 109.3 . . ? 
+C11 C111 H11B 109.3 . . ? 
+H11A C111 H11B 108.0 . . ? 
+C111 C112 H12A 109.5 . . ? 
+C111 C112 H12B 109.5 . . ? 
+H12A C112 H12B 109.5 . . ? 
+C111 C112 H12C 109.5 . . ? 
+H12A C112 H12C 109.5 . . ? 
+H12B C112 H12C 109.5 . . ? 
+
+loop_
+ _geom_torsion_atom_site_label_1
+ _geom_torsion_atom_site_label_2
+ _geom_torsion_atom_site_label_3
+ _geom_torsion_atom_site_label_4
+ _geom_torsion
+ _geom_torsion_site_symmetry_1
+ _geom_torsion_site_symmetry_2
+ _geom_torsion_site_symmetry_3
+ _geom_torsion_site_symmetry_4
+ _geom_torsion_publ_flag
+C11a C1 C2 C3 -1.3(4) . . . . ? 
+C1 C2 C3 C4 2.1(4) . . . . ? 
+C2 C3 C4 C4a -0.1(4) . . . . ? 
+C3 C4 C4a C11a -2.7(4) . . . . ? 
+C3 C4 C4a N5 176.0(2) . . . . ? 
+C4 C4a N5 C51 -70.0(3) . . . . ? 
+C11a C4a N5 C51 108.7(2) . . . . ? 
+C4 C4a N5 C6 109.3(2) . . . . ? 
+C11a C4a N5 C6 -72.0(3) . . . . ? 
+C51 N5 C6 C6a -158.55(19) . . . . ? 
+C4a N5 C6 C6a 22.1(3) . . . . ? 
+C51 N5 C6 C61 74.7(2) . . . . ? 
+C4a N5 C6 C61 -104.7(2) . . . . ? 
+N5 C6 C6a C7 -141.2(2) . . . . ? 
+C61 C6 C6a C7 -16.7(3) . . . . ? 
+N5 C6 C6a C10a 42.9(3) . . . . ? 
+C61 C6 C6a C10a 167.43(19) . . . . ? 
+C10a C6a C7 C8 2.2(3) . . . . ? 
+C6 C6a C7 C8 -173.8(2) . . . . ? 
+C6a C7 C8 C9 1.0(4) . . . . ? 
+C7 C8 C9 C10 -3.0(3) . . . . ? 
+C8 C9 C10 C10a 1.8(3) . . . . ? 
+C9 C10 C10a C6a 1.4(3) . . . . ? 
+C9 C10 C10a C11 -172.7(2) . . . . ? 
+C7 C6a C10a C10 -3.4(3) . . . . ? 
+C6 C6a C10a C10 172.6(2) . . . . ? 
+C7 C6a C10a C11 170.7(2) . . . . ? 
+C6 C6a C10a C11 -13.4(3) . . . . ? 
+C10 C10a C11 C11a 108.4(2) . . . . ? 
+C6a C10a C11 C11a -65.6(3) . . . . ? 
+C10 C10a C11 C111 -18.3(3) . . . . ? 
+C6a C10a C11 C111 167.7(2) . . . . ? 
+C2 C1 C11a C4a -1.4(3) . . . . ? 
+C2 C1 C11a C11 171.5(2) . . . . ? 
+C4 C4a C11a C1 3.4(3) . . . . ? 
+N5 C4a C11a C1 -175.3(2) . . . . ? 
+C4 C4a C11a C11 -170.1(2) . . . . ? 
+N5 C4a C11a C11 11.2(3) . . . . ? 
+C10a C11 C11a C1 -103.1(3) . . . . ? 
+C111 C11 C11a C1 23.1(4) . . . . ? 
+C10a C11 C11a C4a 69.8(2) . . . . ? 
+C111 C11 C11a C4a -163.9(2) . . . . ? 
+C4a N5 C51 O51 178.7(2) . . . . ? 
+C6 N5 C51 O51 -0.7(3) . . . . ? 
+C4a N5 C51 C52 -1.5(3) . . . . ? 
+C6 N5 C51 C52 179.1(2) . . . . ? 
+N5 C6 C61 O62 24.4(3) . . . . ? 
+C6a C6 C61 O62 -103.1(3) . . . . ? 
+N5 C6 C61 O61 -155.01(18) . . . . ? 
+C6a C6 C61 O61 77.5(2) . . . . ? 
+C10a C11 C111 C112 -168.0(2) . . . . ? 
+C11a C11 C111 C112 71.7(3) . . . . ? 
+
+loop_
+ _geom_hbond_atom_site_label_D
+ _geom_hbond_atom_site_label_H
+ _geom_hbond_atom_site_label_A
+ _geom_hbond_distance_DH
+ _geom_hbond_distance_HA
+ _geom_hbond_distance_DA
+ _geom_hbond_angle_DHA
+ _geom_hbond_site_symmetry_A
+ _geom_hbond_publ_flag
+#
+# Hydrogen bonding scheme
+# ======== ======= ======
+#
+# D   H    A   D-H   H...A  D...A    D-H...A  symm  publ
+# -   -    -   ---   -----  -----    -------  ----  ----
+ O61  H61  O51 0.86  1.83   2.672(2) 167      2_545 no
+ C2   H2   O51 0.95  2.49   3.309(3) 144      1_656 no
+ C112 H12A O62 0.98  2.46   3.418(4) 165      2_656 no
+
+#======================================================================
+
+
+_iucr_refine_instructions_details
+;
+TITL CM45F8
+CELL  0.71073   8.8053  10.9821   9.0080   90.000  118.510   90.000
+ZERR     2.00   0.0003   0.0004   0.0006    0.000    0.003    0.000
+LATT  -1
+SYMM  - X, 1/2 + Y, - Z
+SFAC  C    H    N    O
+UNIT  38   38   2    6
+MERG   4
+OMIT    -2.00 55.00
+FMAP   2
+PLAN   20
+SIZE     0.10   0.14   0.26
+ACTA
+BOND   $H
+CONF
+HTAB
+OMIT 1 1 0
+OMIT -1 1 1
+LIST   4
+L.S.   8
+TEMP  -153.00
+WGHT    0.035100    0.165700
+FVAR       1.39751
+C1    1    0.642443    0.594154    0.793875    11.00000    0.02140    0.01683 =
+         0.01327   -0.00034    0.00478   -0.00213
+AFIX  43
+H1    2    0.659873    0.615425    0.903129    11.00000   -1.20000
+AFIX   0
+C2    1    0.782781    0.559463    0.773119    11.00000    0.01629    0.01699 =
+         0.02217    0.00353    0.00273   -0.00253
+AFIX  43
+H2    2    0.895282    0.558863    0.867841    11.00000   -1.20000
+AFIX   0
+C3    1    0.760432    0.525515    0.614880    11.00000    0.01584    0.01980 =
+         0.02524    0.00519    0.01015    0.00176
+AFIX  43
+H3    2    0.856262    0.499287    0.601936    11.00000   -1.20000
+AFIX   0
+C4    1    0.595473    0.530554    0.475729    11.00000    0.01912    0.01446 =
+         0.01678    0.00125    0.00906   -0.00022
+AFIX  43
+H4    2    0.577979    0.507917    0.366895    11.00000   -1.20000
+AFIX   0
+C4a   1    0.457563    0.568724    0.497261    11.00000    0.01382    0.01282 =
+         0.01356    0.00214    0.00450   -0.00103
+N5    3    0.288314    0.581975    0.353266    11.00000    0.01198    0.01373 =
+         0.01166    0.00100    0.00383   -0.00105
+C6    1    0.146917    0.496600    0.324411    11.00000    0.01169    0.01480 =
+         0.01126   -0.00015    0.00490   -0.00064
+AFIX  13
+H6    2    0.038938    0.546079    0.283111    11.00000   -1.20000
+AFIX   0
+C6a   1    0.171355    0.429513    0.484153    11.00000    0.01329    0.01757 =
+         0.01355    0.00044    0.00709    0.00104
+C7    1    0.124326    0.307677    0.473724    11.00000    0.01560    0.02008 =
+         0.01506   -0.00192    0.00609   -0.00038
+AFIX  43
+H7    2    0.088369    0.265234    0.370398    11.00000   -1.20000
+AFIX   0
+C8    1    0.128614    0.246451    0.610695    11.00000    0.01770    0.01619 =
+         0.02174    0.00087    0.00851   -0.00276
+AFIX  43
+H8    2    0.097654    0.162826    0.600826    11.00000   -1.20000
+AFIX   0
+C9    1    0.178015    0.307296    0.761647    11.00000    0.01733    0.02220 =
+         0.01834    0.00538    0.00971    0.00082
+AFIX  43
+H9    2    0.175933    0.267006    0.853983    11.00000   -1.20000
+AFIX   0
+C10   1    0.230502    0.427676    0.776204    11.00000    0.01718    0.02418 =
+         0.01352   -0.00059    0.00685    0.00203
+AFIX  43
+H10   2    0.267411    0.468531    0.880811    11.00000   -1.20000
+AFIX   0
+C10a  1    0.230749    0.490913    0.641243    11.00000    0.01246    0.01667 =
+         0.01623    0.00016    0.00684    0.00056
+C11   1    0.309683    0.618540    0.667747    11.00000    0.01523    0.01672 =
+         0.01353   -0.00154    0.00732   -0.00093
+AFIX  13
+H11   2    0.230748    0.669420    0.568637    11.00000   -1.20000
+AFIX   0
+C11a  1    0.476255    0.598216    0.656614    11.00000    0.01843    0.00976 =
+         0.01565    0.00055    0.00829   -0.00105
+ 
+C51   1    0.253368    0.672019    0.238787    11.00000    0.01680    0.01421 =
+         0.01210   -0.00198    0.00743    0.00042
+O51   4    0.106700    0.680430    0.113386    11.00000    0.01608    0.01859 =
+         0.01499    0.00249    0.00402    0.00048
+C52   1    0.395047    0.760869    0.267480    11.00000    0.02070    0.01620 =
+         0.01940    0.00286    0.00916   -0.00096
+AFIX 137
+H52A  2    0.478434    0.721879    0.239710    11.00000   -1.50000
+H52B  2    0.453745    0.786182    0.386198    11.00000   -1.50000
+H52C  2    0.345169    0.832372    0.195207    11.00000   -1.50000
+AFIX   0
+ 
+C61   1    0.120819    0.409307    0.180594    11.00000    0.01761    0.01275 =
+         0.01168    0.00224    0.00579    0.00012
+O61   4   -0.038667    0.364738    0.102914    11.00000    0.01765    0.02128 =
+         0.01495   -0.00650    0.00617   -0.00452
+AFIX   3
+H61   2   -0.048669    0.310674    0.029683    11.00000   -1.50000
+AFIX   0
+O62   4    0.232707    0.386081    0.143759    11.00000    0.02212    0.02519 =
+         0.02409   -0.00624    0.01436   -0.00241
+ 
+C111  1    0.332488    0.683745    0.827992    11.00000    0.02428    0.01948 =
+         0.01756   -0.00357    0.01064   -0.00184
+AFIX  23
+H11A  2    0.224713    0.676059    0.836195    11.00000   -1.20000
+H11B  2    0.426599    0.644010    0.928445    11.00000   -1.20000
+AFIX   0
+C112  1    0.375182    0.818096    0.827218    11.00000    0.02653    0.02084 =
+         0.02483   -0.00653    0.01506   -0.00313
+AFIX 137
+H12A  2    0.482058    0.825982    0.819501    11.00000   -1.50000
+H12B  2    0.390518    0.856476    0.931702    11.00000   -1.50000
+H12C  2    0.280435    0.858256    0.729953    11.00000   -1.50000
+HKLF 4
+ 
+REM  CM45F8
+REM R1 =  0.0360 for   1638 Fo > 4sig(Fo)  and  0.0455 for all   1851 data
+REM    210 parameters refined using      1 restraints
+ 
+END  
+     
+WGHT      0.0351      0.1657 
+REM Highest difference peak  0.209,  deepest hole -0.240,  1-sigma level  0.047
+Q1    1   0.1374  0.4513  0.2451  11.00000  0.05    0.21
+Q2    1   0.5006  0.7306  0.7023  11.00000  0.05    0.18
+Q3    1   0.2063  0.4551  0.5588  11.00000  0.05    0.18
+Q4    1   0.2180  0.5354  0.3391  11.00000  0.05    0.17
+Q5    1   0.6831  0.6851  0.9667  11.00000  0.05    0.17
+Q6    1   0.0732  0.0693  0.6018  11.00000  0.05    0.17
+Q7    1   0.6020  0.8659  0.3678  11.00000  0.05    0.17
+Q8    1   0.5105  0.9084  0.2589  11.00000  0.05    0.16
+Q9    1   0.5204  0.7451  0.5750  11.00000  0.05    0.16
+Q10   1   0.4683  0.5985  0.5722  11.00000  0.05    0.16
+Q11   1   0.6412  0.7835  0.4017  11.00000  0.05    0.15
+Q12   1   0.1569  0.5382  0.0448  11.00000  0.05    0.15
+Q13   1   0.4688  0.7959  0.5012  11.00000  0.05    0.15
+Q14   1   0.7544  0.4002  0.4802  11.00000  0.05    0.15
+Q15   1   0.5796  0.8187  0.5697  11.00000  0.05    0.15
+Q16   1   0.3044  0.2205  0.6197  11.00000  0.05    0.15
+Q17   1   0.1886  0.2243  1.0318  11.00000  0.05    0.15
+Q18   1   0.2287  0.7530  0.4991  11.00000  0.05    0.14
+Q19   1   0.8512  0.4325  0.9053  11.00000  0.05    0.14
+Q20   1   0.5138  0.7749  0.3766  11.00000  0.05    0.14
+;
+
+# start Validation Reply Form
+_vrf_PUBL005_GLOBAL
+;
+PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
+RESPONSE: Example CIF
+;
+# end Validation Reply Form
+
+#======================================================================
+#                         END of CIF
+#======================================================================
+
+`
+
+exampleFiles['ethanol.magres'] = `#$magres-abinitio-v1.0
+# Generated by format.py. For format definition and code samples see http://www.ccpnc.ac.uk/pmwiki.php/CCPNC/Fileformat
+[calculation]
+calc_code CASTEP
+calc_code_version 7.0
+calc_comment 
+calc_kpoint_mp_grid 1 1 1
+calc_code_hgversion 0d37235409d7+ magres-efg 2013-02-07
+calc_cutoffenergy 4.0000000000000000E+01
+calc_xcfunctional PBE
+calc_kpoint_mp_offset 0.25000000 0.25000000 0.25000000
+calc_code_platform linux_x86_64_ifort12
+units calc_cutoffenergy Hartree
+calc_name ethanol
+[/calculation]
+[atoms]
+  units lattice Angstrom
+  units atom Angstrom
+  lattice 6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0
+  symmetry P1
+atom    H   H   1   2.129659    2.823711    2.349943
+atom    H   H   2   3.182454    2.075799    3.559623
+atom    H   H   3   3.86813 3.197626    2.370217
+atom    H   H   4   1.869295    3.974874    4.564773
+atom    H   H   5   2.561231    5.078941    3.371865
+atom    H   H   6   4.060671    3.677653    5.297066
+atom    C   C   1   2.996   2.996   2.996
+atom    C   C   2   2.752085    4.164107    3.937396
+atom    O   O   1   3.895314    4.458074    4.741964
+[/atoms]
+[magres]
+  units sus 10^-6.cm^3.mol^-1
+  units ms ppm
+  units efg au
+  units isc_fc 10^19.T^2.J^-1
+  units isc 10^19.T^2.J^-1
+  sus 1   0   0   0   1   0   0   0   1
+  ms H 1 30.2981796159 1.2051069281 3.67274492938 1.96313294552 27.5765250451 2.57545224195 4.21834131673 2.16271307552 30.9031525163
+  ms H 2 26.9742092612 -0.420221330647 0.603628166501 -0.387611330052 35.3313827464 -1.80447967738 -0.578564493964 -1.44841641969 28.4625610177
+  ms H 3 29.9943370458 0.804017870839 -3.41596793698 -0.538358436872 27.8109854077 -0.130246475692 -3.56604211569 -0.0418632950686 32.5029379989
+  ms H 4 32.2898154856 0.584330480731 -1.63639006642 0.778952021344 22.6711049351 1.80797334282 -0.0810936558433 2.01393309009 25.9791612443
+  ms H 5 25.946849893 -2.77588906551 3.75442739434 -1.77463107727 29.7225814726 -0.398037457666 3.04599241075 -1.46601607492 26.5018075671
+  ms H 6 28.6085193533 -2.06023026024 4.73450589133 -0.308253194156 32.9520121318 -6.48661920164 4.68678352951 -5.89383717672 34.3943957639
+  ms C 1 150.363398078 -10.1551572591 -0.228392095331 0.262621541636 160.896219614 23.0932964082 7.6058979745 15.6796898709 158.142036855
+  ms C 2 133.676840084 0.262423773157 30.3803502689 3.67357096609 87.087341646 13.766471363 33.4352726046 12.5980254544 108.80723859
+  ms O 1 246.617726076 4.67835886314 23.439961146 -25.5598430959 289.39716395 -21.152670085 18.297484257 -4.25541343242 268.070670505
+  efg_local H 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local H 2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local H 3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local H 4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local H 5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local H 6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
+  efg_local C 1 -0.0250863245422 -0.0201770085446 -0.00412773044863 -0.0201770085446 0.019590013125 0.034603122236 -0.00412773044863 0.034603122236 0.00549631141718
+  efg_local C 2 0.18069118986 0.0616787382743 0.26613664065 0.0616787382743 -0.179575675203 0.11466220516 0.26613664065 0.11466220516 -0.00111551465673
+  efg_local O 1 0.118861288007 0.135560088603 1.49199510969 0.135560088603 0.0010287580134 -0.861525967236 1.49199510969 -0.861525967236 -0.11989004602
+  efg_nonlocal H 1 -0.248884029127 -0.15886792949 -0.510061683836 -0.15886792949 0.31790645627 -0.164617997629 -0.510061683836 -0.164617997629 -0.0690224271437
+  efg_nonlocal H 2 0.413666682454 0.14659469133 -0.101224264464 0.14659469133 -0.557394043688 0.377626548075 -0.101224264464 0.377626548075 0.143727361235
+  efg_nonlocal H 3 -0.240472505532 -0.1201678195 0.512637552144 -0.1201678195 0.352737517928 0.0258286832003 0.512637552144 0.0258286832003 -0.112265012396
+  efg_nonlocal H 4 -0.47263265592 -0.148232439756 0.491190116538 -0.148232439756 0.40383299567 0.0474885223735 0.491190116538 0.0474885223735 0.06879966025
+  efg_nonlocal H 5 0.345536759085 0.227490107486 -0.192663085782 0.227490107486 -0.428940178047 0.468128657615 -0.192663085782 0.468128657615 0.083403418962
+  efg_nonlocal H 6 0.682455309103 0.347422629338 -0.345110329811 0.347422629338 -0.57839260253 1.04274527009 -0.345110329811 1.04274527009 -0.104062706573
+  efg_nonlocal C 1 0.130515539747 -0.00113106162527 -0.0103315568603 -0.00113106162527 -0.0778325541782 -0.186058494954 -0.0103315568603 -0.186058494954 -0.0526829855687
+  efg_nonlocal C 2 -0.10120809182 -0.0606319177341 -0.25184927724 -0.0606319177341 0.10366108656 -0.201110715697 -0.25184927724 -0.201110715697 -0.00245299473989
+  efg_nonlocal O 1 -0.0499340762424 -0.0597999337628 -0.341995493801 -0.0597999337628 0.070460923598 0.0611629807928 -0.341995493801 0.0611629807928 -0.0205268473556
+  efg H 1 0.12793404309 0.0514298737569 0.20226839328 0.0514298737569 -0.133531745662 0.0414560149276 0.20226839328 0.0414560149276 0.00559770257191
+  efg H 2 -0.133979130361 -0.0609040781878 0.0374120243967 -0.0609040781878 0.157638296763 -0.184442244602 0.0374120243967 -0.184442244602 -0.0236591664019
+  efg H 3 0.12986839977 0.0652645621537 -0.201061065166 0.0652645621537 -0.128376570683 -0.0454082281587 -0.201061065166 -0.0454082281587 -0.00149182908676
+  efg H 4 0.125522205339 0.060319384091 -0.183473060621 0.060319384091 -0.129847323513 -0.040585650492 -0.183473060621 -0.040585650492 0.00432511817317
+  efg H 5 -0.126596501712 -0.0582754965986 0.0467662219879 -0.0582754965986 0.15405837804 -0.184288654121 0.0467662219879 -0.184288654121 -0.0274618763279
+  efg H 6 -0.190199778929 -0.0789692888392 0.0920151083512 -0.0789692888392 0.199082123801 -0.306948344129 0.0920151083512 -0.306948344129 -0.00888234487242
+  efg C 1 -0.0173552373 -0.0176045247437 -0.000136955319678 -0.0176045247437 0.0135099098682 0.0274798976768 -0.000136955319678 0.0274798976768 0.00384532743183
+  efg C 2 0.184546017444 0.0651728710368 0.269047132476 0.0651728710368 -0.18101177765 0.104663940666 0.269047132476 0.104663940666 -0.0035342397939
+  efg O 1 0.103201288239 0.138401445413 1.52917490275 0.138401445413 0.023733007643 -0.902715992177 1.52917490275 -0.902715992177 -0.126934295882
+  isc_fc C 1 H 1 35.9946358421 1.08660078313 4.35110864214 1.08660078175 30.2365892665 0.812257453852 4.35110864168 0.812257453841 33.2357617836
+  isc_fc C 1 H 2 31.1380312992 -1.21890555465 0.824294625004 -1.21890555432 37.2471446158 -4.19417641023 0.82429462563 -4.19417640926 33.6716733223
+  isc_fc C 1 H 3 37.3134614796 1.5695753567 -4.23203198436 1.56957535695 31.7651945551 -1.13050653797 -4.23203198415 -1.13050653608 34.3953843096
+  isc_fc C 1 H 4 1.171394881 -0.00245959281176 0.0888907042389 -0.00245959297273 1.4655854168 0.1064401538 0.0888907048839 0.106440153617 1.2444823826
+  isc_fc C 1 H 5 0.480278947603 0.00779303492979 -0.0370551454302 0.00779303431011 0.372884818496 0.142437254584 -0.0370551459683 0.142437254725 0.589135204716
+  isc_fc C 1 H 6 0.263119906174 0.00342470624062 -0.0207661093985 0.00342470637378 0.33742556529 0.0544173442504 -0.0207661083489 0.0544173453321 0.256170911424
+  isc_fc C 1 C 1 -2802.07279605 -0.191050131725 -0.152689735333 -0.191050131709 -2801.10464395 0.728294531712 -0.152689742695 0.728294528496 -2801.44000714
+  isc_fc C 1 C 2 31.8521200277 -1.73214565844 -1.45770280596 -1.73214565845 42.6480074009 9.04909872335 -1.45770280301 9.04909872098 39.1202320354
+  isc_fc C 1 O 1 2.81101504079 -0.0406937892024 0.356042705931 -0.0406938003965 2.09289123888 -0.0442360147 0.356042706141 -0.0442360168606 1.6706317224
+  isc_fc C 2 H 1 1.14414565227 -0.173500290471 -0.166894404479 -0.17350029037 1.20586181655 -0.0469014051319 -0.166894404049 -0.046901405484 0.99485526508
+  isc_fc C 2 H 2 -0.488019233922 0.12451758949 -0.0119954139149 0.124517589368 -0.483092341025 0.170094957926 -0.0119954137686 0.170094958286 -0.39073770577
+  isc_fc C 2 H 3 -0.765860440993 0.048712148947 0.12378979193 0.0487121484793 -0.509352319826 0.0759724695125 0.123789792317 0.0759724700755 -0.518874555715
+  isc_fc C 2 H 4 40.0379264054 1.553077095 -4.84993950481 1.55307709563 34.8065771989 -1.3555725686 -4.84993950378 -1.35557256943 38.4908234851
+  isc_fc C 2 H 5 34.9351080721 -1.05253139779 0.61218469604 -1.05253139791 42.2757584933 -4.60210322886 0.612184696098 -4.60210322888 37.660158525
+  isc_fc C 2 H 6 0.216361013817 0.0878406280712 0.224067616248 0.087840628522 -0.180013124411 0.13394126665 0.224067616503 0.13394126723 0.0283503474047
+  isc_fc C 2 C 1 33.0988763926 -4.00479724423 -2.88426386109 -4.0047972431 42.8683144345 8.13181995887 -2.88426386415 8.13181996122 37.6928670983
+  isc_fc C 2 C 2 -2836.37598024 0.421303044923 1.97222480333 0.421303041951 -2838.74178312 1.08252819987 1.97222480915 1.08252819921 -2837.65686816
+  isc_fc C 2 O 1 -43.4631275515 -2.04626259138 3.64667833856 -2.04626259518 -48.2972063886 -1.11218080624 3.6466783468 -1.11218080326 -44.1432517463
+  isc_fc H 1 H 1 -80.4096038787 0.149883072227 0.611882525888 0.149883072227 -81.2026660922 0.118043734733 0.611882525762 0.118043734733 -80.8027508182
+  isc_fc H 1 H 2 -0.418303238482 0.137900147953 0.183196353353 0.137900147953 -0.581477432275 0.0435438482087 0.183196353356 0.0435438482087 -0.578994457654
+  isc_fc H 1 H 3 -0.397504641289 0.0455001721399 0.180618168528 0.0455001721399 -0.647001117992 0.0199822757169 0.180618168543 0.0199822757169 -0.302003339512
+  isc_fc H 1 H 4 0.084047515237 0.0312449952927 0.0426071191305 0.0312449952927 0.100455890346 0.0165292920602 0.0426071191739 0.0165292920602 0.0532479494699
+  isc_fc H 1 H 5 0.127091022129 0.00487819149814 0.0229593387828 0.00487819149814 0.0820570806384 0.0180925271879 0.0229593385842 0.0180925271879 0.184008397438
+  isc_fc H 1 H 6 -0.0310705116171 0.00753702820518 0.0249028119296 0.00753702820518 -0.010987989109 0.0209945403493 0.0249028117287 0.0209945403493 -0.0328719933904
+  isc_fc H 1 C 1 29.1554766966 -1.65738145349 -6.30546124516 -1.65738145349 37.3052973069 -1.25168052919 -6.30546124495 -1.25168052919 32.859953062
+  isc_fc H 1 C 2 1.734529092 -0.263244735784 0.220776022455 -0.263244735784 0.827600940808 -0.183475111672 0.220776021931 -0.183475111672 0.80909698424
+  isc_fc H 1 O 1 3.07272640793 -0.0223030691327 -0.0749119025458 -0.0223030691327 3.09892619176 -0.0734018542939 -0.0749119005415 -0.0734018542939 2.95859229252
+  isc_fc H 2 H 1 -0.66231601841 0.0369393704404 0.0262127745375 0.0369393704404 -0.282206881192 -0.154133183044 0.0262127745375 -0.154133183044 -0.633477997403
+  isc_fc H 2 H 2 -81.2821474664 -0.181179389648 0.0772948566004 -0.181179389648 -80.3446467464 -0.575462031071 0.0772948566004 -0.575462031071 -81.0551624919
+  isc_fc H 2 H 3 -0.414025108949 -0.140866775063 0.024200882331 -0.140866775063 -0.221785073806 -0.16496052298 0.024200882331 -0.16496052298 -0.478012773656
+  isc_fc H 2 H 4 0.302163789208 0.0186101115393 0.0150453044275 0.0186101115393 0.404493397488 -0.0131929554751 0.0150453044275 -0.0131929554751 0.317364050861
+  isc_fc H 2 H 5 0.930066163717 -0.0413616645029 -0.00685575482673 -0.0413616645029 0.99067204749 0.0292961488218 -0.00685575482673 0.0292961488218 0.941925708619
+  isc_fc H 2 H 6 0.016970527038 -0.0129209518533 -0.0183760302242 -0.0129209518533 0.059747319775 -0.0270217896573 -0.0183760302242 -0.0270217896573 -0.0268260441406
+  isc_fc H 2 C 1 38.0862853063 1.90071650892 -1.15007103043 1.90071650892 28.8244414725 5.83840059784 -1.15007103043 5.83840059784 34.9955858012
+  isc_fc H 2 C 2 -0.670723937155 -0.00221650319796 0.0926147674354 -0.00221650319796 -0.633539495181 -0.508048165916 0.0926147674354 -0.508048165916 0.0135831545625
+  isc_fc H 2 O 1 1.05616826986 -0.206099718551 -0.0348444548437 -0.206099718551 0.898789961011 -0.45488862466 -0.0348444548437 -0.45488862466 0.946335714987
+  isc_fc H 3 H 1 -0.40193882643 0.0402871017665 -0.18656544491 0.0402871017665 -0.646037042956 -0.0443650006067 -0.18656544515 -0.0443650006067 -0.298212167961
+  isc_fc H 3 H 2 -0.16373361742 -0.0405618710004 -0.180793118191 -0.0405618710004 -0.519173323808 -0.0256220082013 -0.180793118322 -0.0256220082013 -0.434699008665
+  isc_fc H 3 H 3 -80.5288242944 0.175173711737 -0.6374356724 0.175173711737 -81.3095199213 -0.128395955318 -0.637435672459 -0.128395955318 -80.9576612441
+  isc_fc H 3 H 4 0.864078801821 -0.0221374743923 -0.0230557022304 -0.0221374743923 0.895025540207 0.0403874423288 -0.02305570302 0.0403874423288 0.902853260543
+  isc_fc H 3 H 5 0.306654458517 0.0148856222385 -0.0319770898156 0.0148856222385 0.268852574072 0.00791242081942 -0.0319770899768 0.00791242081942 0.368147409739
+  isc_fc H 3 H 6 -0.0101844838398 -0.00446173831157 -0.00147256764325 -0.00446173831157 0.0153173504558 0.0399350753936 -0.00147256797792 0.0399350753936 -0.0194218946657
+  isc_fc H 3 C 1 30.2443046939 -1.94975227185 6.22415862697 -1.94975227185 38.5982130023 1.38720777447 6.22415862971 1.38720777447 34.4897800259
+  isc_fc H 3 C 2 -0.19880296059 0.438712845314 -0.145508347848 0.438712845314 -0.598616089676 -0.277628938869 -0.145508341619 -0.277628938869 -0.928476165741
+  isc_fc H 3 O 1 0.640396080472 0.0293632367605 -0.0384275434241 0.0293632367605 0.57276247316 -0.216368515132 -0.0384275434282 -0.216368515132 0.19332745443
+  isc_fc H 4 H 1 0.115432349652 -0.0274254537727 -0.0399001718982 -0.0274254537727 0.0725729133224 0.000398902062753 -0.0399001718982 0.000398902062753 0.050124807085
+  isc_fc H 4 H 2 0.332797505051 0.0174904166056 -0.0341981033723 0.0174904166056 0.29452193357 0.00483025039424 -0.0341981033723 0.00483025039424 0.398687483367
+  isc_fc H 4 H 3 0.86729670008 -0.0132967375365 -0.0173383763877 -0.0132967375365 0.903523041131 0.0460532206996 -0.0173383763877 0.0460532206996 0.904834677813
+  isc_fc H 4 H 4 -81.2555072153 0.153872706013 -0.685339904971 0.153872706013 -82.2234214031 -0.110395312078 -0.685339904971 -0.110395312078 -81.8406876385
+  isc_fc H 4 H 5 -0.155732122776 -0.018513819961 -0.213318672748 -0.018513819961 -0.498581117291 -0.0178409583301 -0.213318672748 -0.0178409583301 -0.439716506638
+  isc_fc H 4 H 6 0.20514243811 0.067185184809 -0.0368638493138 0.067185184809 0.166921582356 0.00286570721737 -0.0368638493138 0.00286570721737 0.138683638356
+  isc_fc H 4 C 1 1.62578216221 0.438578952894 -0.125146861871 0.438578952894 1.34280743832 -0.323267549731 -0.125146861871 -0.323267549731 0.968845779205
+  isc_fc H 4 C 2 33.0410120247 -1.87899129301 6.21870148053 -1.87899129301 41.9761075274 1.24863962808 6.21870148053 1.24863962808 38.1201992698
+  isc_fc H 4 O 1 0.119032028193 -0.0830508639084 -0.393493268791 -0.0830508639084 1.38991636365 -0.182878787416 -0.393493268791 -0.182878787416 1.80634790014
+  isc_fc H 5 H 1 0.128142765943 -0.0507095555574 -0.00553428862136 -0.0507095553876 0.159278930483 -0.0180262845993 -0.00553428862136 -0.0180262845993 0.105199182295
+  isc_fc H 5 H 2 0.922517061298 -0.0320114896682 -0.00122112410506 -0.0320114896513 0.989422814896 0.0351675775728 -0.00122112410506 0.0351675775728 0.952402403412
+  isc_fc H 5 H 3 0.275037883241 0.023834591733 0.0189243618617 0.0238345916392 0.378469409279 -0.0145227842872 0.0189243618617 -0.0145227842872 0.293002027715
+  isc_fc H 5 H 4 -0.46097141559 -0.14587707387 0.0320782587402 -0.145877073745 -0.188930097101 -0.172511357963 0.0320782587402 -0.172511357963 -0.439288472805
+  isc_fc H 5 H 5 -82.3014644003 -0.233909940763 0.107979032447 -0.233909940741 -81.1961488716 -0.651205691174 0.107979032447 -0.651205691174 -81.908381125
+  isc_fc H 5 H 6 1.08746497419 -0.00599920974961 0.0799762892154 -0.00599920964567 0.986539831075 -0.00847239074046 0.0799762892154 -0.00847239074046 1.05422324058
+  isc_fc H 5 C 1 0.293598232471 0.0147788785283 0.0323754527537 0.0147788783734 0.269817979099 -0.536990752891 0.0323754527537 -0.536990752891 0.929480081505
+  isc_fc H 5 C 2 42.4373722641 2.12304059987 -1.32480992266 2.12304059931 33.1742224324 6.03669590303 -1.32480992266 6.03669590303 39.0606391252
+  isc_fc H 5 O 1 7.25091182776 0.714418823708 -0.393174378331 0.714418822882 7.90610440741 0.348419487736 -0.393174378331 0.348419487736 6.76314735401
+  isc_fc H 6 H 1 -0.0790749427707 -0.00597798771424 0.0428739306774 -0.00597798771424 -0.0322300916264 -0.0154691113856 0.042873930877 -0.0154691114349 0.0345512814988
+  isc_fc H 6 H 2 0.0193420070102 -0.0208260884672 0.0077448820206 -0.0208260884672 -0.0196464320666 -0.035717245971 0.00774488187399 -0.0357172459378 0.0513732243497
+  isc_fc H 6 H 3 0.00556853142401 0.00487575152267 0.0299484133238 0.00487575152267 -0.00569335888287 0.00933369589253 0.0299484133098 0.00933369587102 -0.0147006264813
+  isc_fc H 6 H 4 0.101057704676 -0.035410595865 0.048252635576 -0.035410595865 0.198311589287 -0.0606924435449 0.0482526354333 -0.0606924435911 0.212636795714
+  isc_fc H 6 H 5 1.08011375693 -0.00235238149958 0.0562519977436 -0.00235238149958 1.00023897145 0.00213383397724 0.0562519978341 0.00213383414886 1.06013686727
+  isc_fc H 6 H 6 -76.1520399177 -0.386524722003 0.258698967656 -0.386524722003 -74.5283841675 -1.19290270829 0.258698967387 -1.19290270843 -75.2341934631
+  isc_fc H 6 C 1 0.11572846219 -0.12954713589 -0.0977153248697 -0.12954713589 0.493091976094 -0.440879233209 -0.0977153258059 -0.440879233504 0.26140820131
+  isc_fc H 6 C 2 -0.630581086648 0.407386434929 -0.516402096764 0.407386434929 1.19595054213 -0.412730905454 -0.516402098179 -0.412730904561 -0.496062743593
+  isc_fc H 6 O 1 38.6730109349 4.30417073382 -2.66187005416 4.30417073382 23.135327443 12.2157309697 -2.66187005254 12.2157309689 30.2017435524
+  isc_fc O 1 H 1 2.60189226952 0.59817536073 0.685702151379 0.59817536102 3.28654608842 1.02048157374 0.685702150624 1.02048157499 3.27276411934
+  isc_fc O 1 H 2 0.912577362547 0.110676102515 0.104816901032 0.110676102273 1.03968300415 0.156325142106 0.104816901643 0.156325141282 0.961848810742
+  isc_fc O 1 H 3 0.423069460078 0.108298990871 0.136873523868 0.108298991048 0.442508002046 0.110214389081 0.136873523683 0.110214391262 0.532153941646
+  isc_fc O 1 H 4 2.27738466926 0.222750161295 -1.27088366541 0.222750161815 0.175201683296 -0.189916005893 -1.27088366475 -0.189916006338 0.916470854642
+  isc_fc O 1 H 5 7.06711080714 0.107354767541 -0.169983143249 0.107354767061 7.58146214838 -0.0945679058677 -0.16998314345 -0.0945679056269 7.15461234737
+  isc_fc O 1 H 6 18.8295958032 -3.84312327277 2.6181181416 -3.8431232729 43.9079775857 -17.1016133405 2.6181181405 -17.101613341 29.609512626
+  isc_fc O 1 C 1 -2.11898036455 -3.95399920463 -3.54990244715 -3.9539992063 4.89444822118 7.93866826737 -3.54990244996 7.93866826656 3.75975465523
+  isc_fc O 1 C 2 -29.8298821814 11.7198058238 21.5409281497 11.7198058291 -58.0892957502 7.6245261962 21.5409281498 7.62452619875 -48.0513704856
+  isc_fc O 1 O 1 -11708.3401329 45.8905699273 2.10208369147 45.8905699241 -11659.5098869 -8.20553737349 2.10208369294 -8.20553738151 -11736.131338
+  isc C 1 H 1 30.6826678444 -1.62975719737 -5.48015039636 -1.57659364137 37.4487199089 -1.18603354744 -5.44203254428 -1.20427495723 33.5914667613
+  isc C 1 H 2 38.1939847986 1.80906837627 -1.00896264204 1.78698814802 30.123069688 4.83818876366 -1.0579723074 4.91530472337 35.9741194479
+  isc C 1 H 3 31.5792071064 -1.45775468352 5.45503557239 -1.51896704435 38.9040980182 1.09338844913 5.41420686054 1.09742561781 35.1845328299
+  isc C 1 H 4 1.49045503749 0.640802986263 0.0564090745134 0.558318551113 1.62034708178 -0.327857401277 0.0597938688448 -0.357106525719 0.737157643099
+  isc C 1 H 5 0.351443385545 -0.00552353321262 0.0383607452002 0.0320753460182 -0.144325901487 -0.449501112964 -0.0151350052527 -0.384315238715 1.23290172147
+  isc C 1 H 6 0.214783366703 -0.0918896762745 -0.105158018894 -0.0406903764847 0.596319610649 -0.376254013685 -0.196456305509 -0.541913474443 0.227998628905
+  isc C 1 C 1 -2967.15897373 -0.0567797533567 -0.253895528567 -0.0427306188074 -2965.7944856 0.986726899261 -0.252603057537 0.983872712214 -2966.22024839
+  isc C 1 C 2 27.7189556609 -6.4449869178 -4.00615165115 -6.40221256585 48.1439909835 18.3175598986 -3.89028772154 18.3051868033 39.1397675446
+  isc C 1 O 1 -5.16909230347 -3.57645970541 -4.2479653284 -3.96726534402 4.19637912733 8.30275269583 -2.56474178964 8.41482324898 2.82924647793
+  isc C 2 H 1 2.05022964856 -0.639291161367 0.0149130109705 -0.670861344044 0.980676265707 -0.387128999111 -0.0065763797666 -0.383782114346 0.579389710985
+  isc C 2 H 2 -0.550515570171 0.0802627736288 0.14750286673 0.179102072927 -1.01393757159 -0.386069684761 0.0514614188944 -0.285598808935 0.315346623319
+  isc C 2 H 3 -0.382575390568 0.685576895304 0.123193184207 0.540902590659 -0.317871613199 -0.231216545328 0.15669723815 -0.337552386225 -0.969953828999
+  isc C 2 H 4 33.4723624677 -1.32821090621 4.86819073335 -1.32789670884 41.4605686848 0.658998183375 4.99706193394 0.698947247295 39.7469627326
+  isc C 2 H 5 41.872535955 2.5731289266 -1.28067669934 2.68117630449 34.9743795357 4.863876123 -1.3343721286 4.78756109976 39.2686060364
+  isc C 2 H 6 -0.277593622598 0.648066417286 -0.534666352821 1.05409011646 1.5298817447 -0.0365924505193 -0.747530893431 -0.28414228215 -0.523664701047
+  isc C 2 C 1 27.8124299673 -6.41599539941 -3.89643169542 -6.44208619509 48.1687111086 18.3096732363 -4.00427666381 18.2807417781 39.1469587798
+  isc C 2 C 2 -2997.42946986 0.0968084747702 -0.0624244779836 0.0995468206394 -2995.42057109 0.336167323973 -0.032748271037 0.33683813873 -2996.06812132
+  isc C 2 O 1 -21.5247906043 9.4620584897 24.1059733484 7.61232662301 -52.1418846015 5.54882338421 25.1860141402 6.8218292721 -40.0701132738
+  isc H 1 H 1 2.97410483503 -2.70165892166 1.50707455761 -2.7430539658 6.9658745472 0.810814767339 1.60306958778 0.890235069266 -8.5269946386
+  isc H 1 H 2 -0.498615363307 0.217200750472 0.403409922666 0.199353115064 -0.267223309797 -0.204995898897 0.404649610705 -0.184766422109 -0.675840704294
+  isc H 1 H 3 -0.169181559836 0.155921977877 0.0509658662849 0.163764458914 -0.983894731714 -0.0200731077399 0.00720217972707 -0.032035487293 -0.0182117600016
+  isc H 1 H 4 0.10333898357 0.00892814613052 0.00789750719001 -0.00991323894355 0.0689546520892 0.0692766888876 -0.0147839319182 0.060922336088 0.0372243677199
+  isc H 1 H 5 0.0865932063208 -0.0313316516112 0.036626367258 -0.0498089888109 0.143015314072 0.027756102664 0.0255542481556 0.042649692979 0.140067196824
+  isc H 1 H 6 -0.150214659126 0.00838272030295 0.0712741572671 0.0261624912664 -0.0807151575722 0.0274744545661 0.067009549412 -0.00493427877876 0.0400920483225
+  isc H 1 C 1 31.7476521007 -0.990381201009 -3.42485657825 -1.00259551278 36.0477688911 -0.7215773568 -3.49857740767 -0.737264050525 33.5988947272
+  isc H 1 C 2 1.80168809985 -0.518775744223 -0.0684002089343 -0.426694149442 0.937576616273 -0.328875866807 0.00531669849026 -0.386121582716 0.668119181714
+  isc H 1 O 1 1.97240909487 0.627202700452 0.511227750355 0.479858815939 3.07867201137 0.973264643821 0.518704043241 1.12188438016 3.03584902255
+  isc H 2 H 1 -0.542290769968 0.17331151944 0.372596437436 0.216742531282 -0.196547127496 -0.218453678223 0.355496896228 -0.257119411836 -0.677144060763
+  isc H 2 H 2 10.8778621973 -3.60475230244 -2.57372651163 -3.67610391942 7.56003441589 -4.55584847879 -2.53752171837 -4.45619007774 -13.9214687085
+  isc H 2 H 3 -0.155101364178 -0.208127093545 -0.259326990441 -0.239661618357 -0.27922702007 -0.353003279136 -0.248023505657 -0.38679128024 -0.566124815685
+  isc H 2 H 4 0.270326580539 0.00992288293244 -0.0440686803595 0.000251398962481 0.34815203204 0.0416997665363 -0.0383805023489 0.0241550036055 0.367632276639
+  isc H 2 H 5 0.825720480992 -0.0585341016811 -0.0065594122703 -0.073337230798 1.02743097586 0.0717573848063 -0.000517064783312 0.0739820215663 0.88451565739
+  isc H 2 H 6 -0.0540602673514 -0.0296157803272 -0.00726386117536 0.00999266268426 0.0240124414207 -0.0104958865771 -0.00519650500483 -0.0349399067687 -0.0267123386241
+  isc H 2 C 1 36.7569262776 1.08389286047 -0.626202499709 1.17268917271 31.5601561136 3.11475736614 -0.609091003826 2.97627169031 35.5352005124
+  isc H 2 C 2 -0.585680430616 0.198399605578 0.0128660309318 0.14550178373 -0.907858019491 -0.285523281542 0.0783800085424 -0.335664333495 0.0557699172386
+  isc H 2 O 1 0.925680308985 -0.0618160579251 0.215811770404 -0.111886715129 1.0671316834 -0.275740363057 0.107698330175 -0.233259766783 0.697811993456
+  isc H 3 H 1 -0.174486654215 0.174826215955 -0.0741710296022 0.16847313206 -0.973006462332 -0.0399365407525 -0.0205620248471 -0.0275370445833 -0.0251744585641
+  isc H 3 H 2 -0.112466301606 -0.232181800953 -0.274240622793 -0.215854567289 -0.33419133672 -0.355361886804 -0.278651307319 -0.332095480566 -0.537952533761
+  isc H 3 H 3 -11.6760610129 0.0389239648627 -4.63475457 0.0377952307334 8.60381419178 -0.464252825253 -4.82003469079 -0.473620432752 -7.90902347897
+  isc H 3 H 4 0.834823196204 -0.038484239403 -0.0440036561035 -0.0324776649979 0.908556084483 0.103255708706 -0.0475426979489 0.106119345486 0.915213244073
+  isc H 3 H 5 0.22641642479 0.00260962293405 -0.0265245430191 0.0181079061587 0.36760324601 0.0126931694775 -0.0284319079881 0.0313662159075 0.320300577274
+  isc H 3 H 6 -0.100563297934 0.00589815496076 0.00988691434754 0.0191840775719 -0.0982375428087 0.101628901438 0.0362217271075 0.0402592635805 -0.0280282008519
+  isc H 3 C 1 32.7186513826 -0.856204200421 3.38543177849 -0.767165636699 37.4690308196 0.591596523367 3.49068310529 0.622782767566 35.0946110477
+  isc H 3 C 2 -0.424821311062 0.427643320159 0.180430780063 0.512823777012 -0.485609666544 -0.313690672451 0.127950509663 -0.273952051531 -0.923863128775
+  isc H 3 O 1 -0.117691533359 0.066664328548 -0.0645599105307 -0.163390689379 0.274808540148 -0.280649206215 0.192094211638 -0.223456896036 0.240751671652
+  isc H 4 H 1 0.106264252477 -0.00329971119232 -0.0191249787247 0.00678549995373 0.0817799520549 0.0590244924063 -0.00682414753215 0.0533450062552 0.04528431874
+  isc H 4 H 2 0.279969715262 0.00234083525374 -0.0333489113071 0.00792536578491 0.376471477119 0.00429964297264 -0.0461896182454 0.0284737245065 0.350330478107
+  isc H 4 H 3 0.838739565601 -0.0298502859437 -0.0472512750264 -0.0481634676757 0.920076777302 0.105957422252 -0.0486923697372 0.0928445743941 0.925801258544
+  isc H 4 H 4 4.06040781209 -5.0256254251 -6.76437464831 -4.93420697404 7.604406207 -5.02812945735 -6.65605628281 -4.98646661419 -3.46743555013
+  isc H 4 H 5 -0.172749190825 -0.211146609184 -0.279058263758 -0.178247455502 -0.311780841075 -0.33105552977 -0.318323285828 -0.338262940313 -0.554088438447
+  isc H 4 H 6 0.180019337653 0.00754867698386 0.0611157715288 0.0642308243757 0.190250635206 -0.0383037405642 -0.000200151014689 -0.0837776487628 0.155975285186
+  isc H 4 C 1 1.46703059168 0.398593102101 0.125866170133 0.399878742422 1.47626790187 -0.200621149363 0.0624973943779 -0.228422178524 0.839943837455
+  isc H 4 C 2 34.8313806819 -0.615170286728 3.09624623454 -0.626424696804 39.9596538788 0.266388598222 2.90803201855 0.206584738846 39.2911684277
+  isc H 4 O 1 1.3756918616 0.0953832727605 -1.90202701243 -0.0590283324024 0.750814082369 -0.955568315841 -1.56491189909 -0.519120730893 1.60822403405
+  isc H 5 H 1 0.101750958421 -0.0457028114389 0.0167716714245 -0.0345635554182 0.134759310804 0.0371667504802 0.0237300616941 0.0265427112988 0.155033102305
+  isc H 5 H 2 0.774483503752 -0.0575480329385 -0.00683176219737 -0.0478506231201 1.02823780851 0.0723612860281 -0.0145408212831 0.0818549376702 0.826258285868
+  isc H 5 H 3 0.254179632739 0.0141617902454 -0.0196856331776 -0.00914104876672 0.341651366046 0.0259304982645 -0.0257433601749 0.00788129933172 0.33601231799
+  isc H 5 H 4 -0.212438267573 -0.196279247917 -0.286421161011 -0.234449145778 -0.273830677095 -0.362686393762 -0.241180503396 -0.357953310222 -0.528120584505
+  isc H 5 H 5 -7.97806815757 -4.49879685242 -5.2169180624 -4.3617836933 11.7533032524 -5.08193925503 -5.20045957363 -5.22444129025 5.36156356127
+  isc H 5 H 6 1.17984880096 -0.0261536661101 0.175061993876 0.0212188554153 1.00554925543 -0.0111366663549 0.143064084541 -0.0369574417967 1.12107905699
+  isc H 5 C 1 0.334363590358 0.0564929377599 0.0322579251143 0.0110423944319 0.00821544911402 -0.341553740772 0.0489789801213 -0.335245007716 0.948930180383
+  isc H 5 C 2 40.40334991 1.7447934796 -0.737164952269 1.60622694843 36.2347013114 2.737968833 -0.670510516191 2.87622924725 38.9327436648
+  isc H 5 O 1 7.05032760413 0.507769403213 -0.828210169009 0.782834524585 9.13176686547 0.135373787916 -0.912700759626 -0.215466033663 7.059156412
+  isc H 6 H 1 -0.14312060858 0.00754088025044 0.047738514881 -8.28454026369e-05 -0.057168555792 0.00328657266518 0.052896359173 0.0171831924333 0.0234138715999
+  isc H 6 H 2 -0.0269614765625 -0.00282460743916 0.00120461777299 -0.0338661468316 0.0421468681056 -0.0389409975216 -0.00271362673178 -0.0278373672552 -0.00428767630498
+  isc H 6 H 3 -0.0853489481656 0.010497348151 0.0383212204882 0.000568036729305 -0.0583936875691 0.0404363232804 0.0132757205897 0.072250171327 -0.023601509733
+  isc H 6 H 4 0.201311356646 0.0731058633305 -0.000950849712595 0.0327161567842 0.176467136988 -0.0835176876921 0.052756283177 -0.041629032184 0.151977611665
+  isc H 6 H 5 1.16962978918 0.0260979473149 0.14615218636 -0.00527527324828 1.02298631666 -0.0320250689503 0.166208347926 -0.0108693233221 1.10582788762
+  isc H 6 H 6 -18.7687713446 -3.67555273866 0.14451118412 -3.83817618203 6.24054408214 -2.60913691332 0.147429719909 -2.54657374015 13.8761638472
+  isc H 6 C 1 0.153531855681 -0.0493901019368 -0.256331574004 -0.0725622458316 0.506949534512 -0.444292553303 -0.1368169793 -0.358030218284 0.143969816034
+  isc H 6 C 2 -0.321656925841 0.749219957524 -0.645250780279 0.478175161648 1.25923203052 -0.228185709608 -0.517719173418 -0.0817056029894 -0.435551184552
+  isc H 6 O 1 41.5298155885 3.87053767991 2.40197075905 4.67737612025 36.5746032841 3.74944514163 1.85634117553 3.13531309597 35.992778484
+  isc O 1 H 1 2.3814248719 0.595053861624 0.716430978947 0.701021677467 3.24756470426 1.22690670403 0.762156767053 1.14304989914 3.11625214566
+  isc O 1 H 2 1.11581247064 0.0256357687188 0.0348516607744 -0.0170075572746 1.09915524615 -0.189145710671 0.122751713086 -0.0785891076516 0.883989966241
+  isc O 1 H 3 0.468501790422 -0.00213745228057 0.205446957902 0.111112452847 0.550356552054 -0.122894936675 -0.0622048938207 -0.0774607238982 0.22598974211
+  isc O 1 H 4 1.1790644819 -0.118268986872 -1.79901520629 -0.0411371680149 1.00697559969 -0.665094827746 -1.85895459625 -0.931514215033 1.77889432978
+  isc O 1 H 5 6.83529084996 1.16859534664 -1.31953936171 0.962403076145 9.59009452892 -0.120641069566 -1.28598179774 0.16897809553 6.76480531876
+  isc O 1 H 6 43.2094556559 5.56276147619 1.51735336201 5.49897369013 36.4008010217 5.09293286667 1.68008117155 5.08264113455 36.1863087744
+  isc O 1 C 1 -5.03359646533 -3.74418912421 -2.43422419175 -3.58830421782 4.11915008984 8.2735601603 -4.28015854016 8.28129073691 2.76448022907
+  isc O 1 C 2 -21.6358972308 7.5812507502 25.2542332838 9.56566888858 -52.3552660487 6.88191840075 24.0727075218 5.53536215469 -40.2888897851
+  isc O 1 O 1 -12954.4649666 59.5242259199 -49.3184606393 59.5174759308 -12913.1706944 22.3404222136 -49.6095076843 22.2358144557 -13018.8655741
+[/magres]
+`
+
+
+export { exampleFiles }