@ccp-nc/crystvis-js 0.4.13

package/test/data/example_single.cif

@@ -0,0 +1,789 @@
+#########################################################################
+#									#
+#           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
+#======================================================================
+