#------------------------------------------------------------------------------
#$Date: 2017-10-03 05:15:13 +0300 (Tue, 03 Oct 2017) $
#$Revision: 201570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/07/7120731.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_7120731
loop_
_publ_author_name
'Song, JX'
'zhang, senmiao'
'Kim, Jun Oh'
'Li, Yajie'
'Wen, Bin'
'Zhou, Mingbo'
'Liu, Shubin'
'Aratani, Naoki'
'Xu, Ling'
'Kim, Dongho'
_publ_section_title
;
 Meso-to-meso 2,5-Pyrrolylene Bridged Zig-zag Porphyrin Arrays
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06793C
_journal_year                    2017
_chemical_formula_moiety         'C81 H84 N8 Zn1.5'
_chemical_formula_sum            'C81 H84 N8 Zn1.5'
_chemical_formula_weight         1267.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                95.630(3)
_cell_angle_beta                 95.061(3)
_cell_angle_gamma                104.331(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3496(4)
_cell_length_b                   15.1615(5)
_cell_length_c                   30.0085(12)
_cell_measurement_reflns_used    5444
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.7950
_cell_measurement_theta_min      4.5140
_cell_volume                     4073.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  supernova
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.399
_diffrn_reflns_theta_max         67.399
_diffrn_reflns_theta_min         4.510
_exptl_absorpt_coefficient_mu    0.891
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_description       block
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14618
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.1137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3150
_refine_ls_wR_factor_ref         0.3688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7397
_reflns_number_total             14618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06793c2.cif
_cod_data_source_block           exp_19_1_smart_sq
_cod_original_formula_sum        'C81 H84 N8 Zn1.50'
_cod_database_code               7120731
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C85) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), N0AA(H0AA), C30(H30), C36(H36), C41(H41), C46(H46), C55(H55),
 C60(H60), C63(H63), C65(H65), C71(H71), C73(H73), C1CA(H1CA), C4CA(H4CA),
 C0CA(H0CA), C2CA(H2CA), C22(H22), C29(H29), C6AA(H6AA), C33(H33), C0BA(H0BA),
 C1AA(H1AA), C52(H52), C76(H76), C90(H90), C6(H6), C8(H8), C10(H10), C11(H11),
 C13(H13)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1BA(H1BA,H1BB,H1BC), C2BA(H2BA,H2BB,H2BC), C38(H38A,H38B,
 H38C), C5AA(H5AA,H5AB,H5AC), C19(H19A,H19B,H19C), C57(H57A,H57B,H57C),
 C3AA(H3AA,H3AB,H3AC), C3BA(H3BA,H3BB,H3BC), C69(H69A,H69B,H69C), C84(H84A,H84B,
 H84C), C85(H85A,H85B,H85C), C94(H94A,H94B,H94C), C9BA(H9BA,H9BB,H9BC),
 C6BA(H6BA,H6BB,H6BC), C4BA(H4BA,H4BB,H4BC), C5CA(H5CA,H5CB,H5CC), C7BA(H7BA,
 H7BB,H7BC)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.00888(13) 0.82098(6) 0.35190(3) 0.0832(4) Uani 1 1 d . . .
Zn3 Zn 0.0000 1.0000 0.0000 0.0734(4) Uani 1 2 d S T P
C1 C 0.6068(6) 1.6069(4) 0.1144(2) 0.0609(16) Uani 1 1 d . . .
H1A H 0.5813 1.6615 0.1261 0.091 Uiso 1 1 calc GR . .
H1B H 0.6651 1.6197 0.0899 0.091 Uiso 1 1 calc GR . .
H1C H 0.6631 1.5866 0.1377 0.091 Uiso 1 1 calc GR . .
C4 C -0.3443(7) 0.4553(4) 0.2719(2) 0.0614(16) Uani 1 1 d . . .
H4 H -0.2467 0.4518 0.2711 0.074 Uiso 1 1 calc R . .
C5BA C 0.4796(11) 1.3514(6) 0.4420(5) 0.133(5) Uani 1 1 d . . .
C1BA C 0.3756(7) 1.5150(4) 0.1379(3) 0.074(2) Uani 1 1 d . . .
H1BA H 0.4291 1.4895 0.1598 0.111 Uiso 1 1 calc GR . .
H1BB H 0.2805 1.4730 0.1279 0.111 Uiso 1 1 calc GR . .
H1BC H 0.3618 1.5721 0.1512 0.111 Uiso 1 1 calc GR . .
C2BA C 0.9235(11) 1.2398(9) 0.3750(4) 0.142(5) Uani 1 1 d . . .
H2BA H 0.8831 1.2211 0.3440 0.213 Uiso 1 1 calc GR . .
H2BB H 1.0283 1.2447 0.3780 0.213 Uiso 1 1 calc GR . .
H2BC H 0.9067 1.2982 0.3848 0.213 Uiso 1 1 calc GR . .
N0AA N -0.0990(6) 0.9537(3) 0.18090(18) 0.0631(14) Uani 1 1 d . . .
H0AA H -0.0604 0.9096 0.1726 0.076 Uiso 1 1 calc R . .
N13 N 0.1906(10) 0.8551(5) 0.3999(2) 0.105(3) Uani 1 1 d . . .
N16 N 0.0647(5) 1.0924(3) 0.05720(19) 0.0577(13) Uani 1 1 d . . .
C18 C 0.6691(6) 1.3488(4) 0.0615(2) 0.0510(13) Uani 1 1 d . . .
C20 C -0.1004(7) 1.0091(4) 0.1073(2) 0.0611(16) Uani 1 1 d . . .
C21 C 0.5127(8) 1.2606(5) 0.4279(3) 0.080(2) Uani 1 1 d . . .
C23 C -0.4616(8) 0.3774(4) 0.2562(2) 0.0693(18) Uani 1 1 d . . .
C25 C 0.6913(8) 1.1736(5) 0.4070(2) 0.0735(19) Uani 1 1 d . . .
C28 C -0.1355(7) 1.0118(4) 0.1537(3) 0.0660(17) Uani 1 1 d . . .
C30 C -0.1923(11) 1.0714(6) 0.1803(3) 0.099(3) Uani 1 1 d . . .
H30 H -0.2260 1.1201 0.1708 0.119 Uiso 1 1 calc R . .
C32 C 0.4644(5) 1.5317(3) 0.0974(2) 0.0516(14) Uani 1 1 d . . .
C36 C -0.6034(8) 0.3844(6) 0.2581(3) 0.089(3) Uani 1 1 d . . .
H36 H -0.6814 0.3328 0.2482 0.107 Uiso 1 1 calc R . .
C38 C 0.3769(6) 1.5653(4) 0.0605(3) 0.0668(19) Uani 1 1 d . . .
H38A H 0.3597 1.6229 0.0717 0.100 Uiso 1 1 calc GR . .
H38B H 0.2834 1.5211 0.0514 0.100 Uiso 1 1 calc GR . .
H38C H 0.4325 1.5733 0.0351 0.100 Uiso 1 1 calc GR . .
N39 N 0.0900(7) 0.9460(4) 0.3297(2) 0.0749(17) Uani 1 1 d . . .
C41 C 0.5465(6) 1.2752(3) 0.0460(2) 0.0522(14) Uani 1 1 d . . .
H41 H 0.5617 1.2191 0.0351 0.063 Uiso 1 1 calc R . .
C44 C 0.4023(6) 1.2839(3) 0.0466(2) 0.0536(15) Uani 1 1 d . . .
C46 C 0.6395(5) 1.4317(3) 0.07778(19) 0.0469(13) Uani 1 1 d . . .
H46 H 0.7195 1.4819 0.0881 0.056 Uiso 1 1 calc R . .
C48 C 0.4969(6) 1.4425(3) 0.0793(2) 0.0510(14) Uani 1 1 d . . .
C49 C -0.0879(9) 0.9254(5) 0.2617(2) 0.075(2) Uani 1 1 d . . .
C51 C -0.3714(7) 0.5358(4) 0.2883(2) 0.0661(17) Uani 1 1 d . . .
C55 C 0.6590(8) 1.2531(5) 0.4228(2) 0.0730(19) Uani 1 1 d . . .
H55 H 0.7372 1.3054 0.4306 0.088 Uiso 1 1 calc R . .
N57 N -0.1349(7) 0.7802(4) 0.2932(2) 0.0783(18) Uani 1 1 d . . .
C60 C 0.3351(15) 0.8508(8) 0.4642(3) 0.140(5) Uani 1 1 d . . .
H60 H 0.3742 0.8303 0.4896 0.168 Uiso 1 1 calc R . .
C62 C -0.1323(9) 0.9747(5) 0.2242(2) 0.075(2) Uani 1 1 d . . .
C63 C 0.1376(13) 0.7088(7) 0.4308(3) 0.122(4) Uani 1 1 d . . .
H63 H 0.1640 0.6794 0.4548 0.147 Uiso 1 1 calc R . .
C65 C 0.5711(8) 1.0949(5) 0.3967(2) 0.0757(19) Uani 1 1 d . . .
H65 H 0.5890 1.0391 0.3865 0.091 Uiso 1 1 calc R . .
C68 C 0.0141(7) 1.0830(4) 0.0980(2) 0.0562(15) Uani 1 1 d . . .
N70 N -0.0368(9) 0.6861(4) 0.3636(2) 0.095(2) Uani 1 1 d . . .
C71 C 0.3777(6) 1.3660(3) 0.0626(2) 0.0527(14) Uani 1 1 d . . .
H71 H 0.2807 1.3713 0.0625 0.063 Uiso 1 1 calc R . .
C73 C -0.1905(12) 1.0461(6) 0.2238(3) 0.103(3) Uani 1 1 d . . .
H73 H -0.2242 1.0743 0.2482 0.124 Uiso 1 1 calc R . .
C75 C -0.1778(7) 0.9340(4) 0.0768(2) 0.0639(17) Uani 1 1 d . . .
C77 C -0.4288(9) 0.2891(5) 0.2373(3) 0.081(2) Uani 1 1 d . . .
C1CA C 0.2224(9) 1.0925(5) 0.3226(3) 0.085(2) Uani 1 1 d . . .
H1CA H 0.2940 1.1483 0.3286 0.102 Uiso 1 1 calc R . .
C4CA C 0.0996(7) 1.1554(4) 0.1306(2) 0.0639(16) Uani 1 1 d . . .
H4CA H 0.0853 1.1650 0.1607 0.077 Uiso 1 1 calc R . .
N6 N 0.1528(6) 1.0818(3) -0.03260(19) 0.0604(13) Uani 1 1 d . . .
C0CA C 0.4027(8) 1.1791(5) 0.4170(3) 0.082(2) Uani 1 1 d . . .
H0CA H 0.3054 1.1799 0.4208 0.098 Uiso 1 1 calc R . .
C9AA C 0.8292(6) 1.3407(4) 0.0609(2) 0.0603(16) Uani 1 1 d . . .
C2CA C 0.3805(13) 0.9358(7) 0.4516(3) 0.122(4) Uani 1 1 d . . .
H2CA H 0.4578 0.9835 0.4665 0.146 Uiso 1 1 calc R . .
C3CA C 0.8518(10) 1.1726(7) 0.4024(3) 0.094(3) Uani 1 1 d . . .
C5AA C 0.9135(8) 1.4126(7) 0.0355(4) 0.110(4) Uani 1 1 d . . .
H5AA H 0.8916 1.3924 0.0037 0.165 Uiso 1 1 calc GR . .
H5AB H 1.0181 1.4230 0.0443 0.165 Uiso 1 1 calc GR . .
H5AC H 0.8847 1.4686 0.0422 0.165 Uiso 1 1 calc GR . .
C19 C -0.5760(13) 0.2110(6) 0.2252(4) 0.136(4) Uani 1 1 d . . .
H19A H -0.6392 0.2136 0.2486 0.205 Uiso 1 1 calc GR . .
H19B H -0.5530 0.1525 0.2225 0.205 Uiso 1 1 calc GR . .
H19C H -0.6261 0.2189 0.1971 0.205 Uiso 1 1 calc GR . .
C22 C -0.2823(9) 0.7826(5) 0.2292(3) 0.080(2) Uani 1 1 d . . .
H22 H -0.3221 0.8036 0.2040 0.096 Uiso 1 1 calc R . .
C24 C 0.1842(7) 1.1696(4) 0.0632(2) 0.0606(16) Uani 1 1 d . . .
C26 C 0.4281(8) 1.0991(5) 0.4014(3) 0.079(2) Uani 1 1 d . . .
C2AA C -0.1645(9) 0.8340(5) 0.2616(3) 0.077(2) Uani 1 1 d . . .
C29 C -0.5178(9) 0.5392(6) 0.2893(3) 0.090(3) Uani 1 1 d . . .
H29 H -0.5372 0.5937 0.3008 0.108 Uiso 1 1 calc R . .
C6AA C 0.2045(7) 1.2072(4) 0.1099(2) 0.0691(18) Uani 1 1 d . . .
H6AA H 0.2777 1.2586 0.1233 0.083 Uiso 1 1 calc R . .
C33 C 0.2975(8) 1.1382(4) -0.0872(3) 0.074(2) Uani 1 1 d . . .
H33 H 0.3351 1.1434 -0.1148 0.089 Uiso 1 1 calc R . .
C7AA C 0.2875(12) 0.9397(6) 0.4107(3) 0.104(3) Uani 1 1 d . . .
C8AA C 0.2174(13) 0.7987(6) 0.4317(3) 0.114(4) Uani 1 1 d . . .
C45 C 0.0304(8) 0.9762(5) 0.2930(3) 0.073(2) Uani 1 1 d . . .
C0BA C 0.1168(9) 1.0682(5) 0.2884(3) 0.078(2) Uani 1 1 d . . .
H0BA H 0.1005 1.1032 0.2656 0.094 Uiso 1 1 calc R . .
C1AA C -0.1574(12) 0.5360(6) 0.3663(3) 0.106(3) Uani 1 1 d . . .
H1AA H -0.2231 0.4782 0.3590 0.127 Uiso 1 1 calc R . .
C52 C -0.0514(14) 0.5610(7) 0.4012(3) 0.123(4) Uani 1 1 d . . .
H52 H -0.0298 0.5245 0.4226 0.148 Uiso 1 1 calc R . .
C53 C 0.0233(13) 0.6557(6) 0.3992(3) 0.115(4) Uani 1 1 d . . .
C56 C 0.3015(9) 1.0135(5) 0.3869(3) 0.080(2) Uani 1 1 d . . .
C57 C -0.3684(16) 0.3033(7) 0.1949(5) 0.152(5) Uani 1 1 d . . .
H57A H -0.4102 0.3466 0.1806 0.229 Uiso 1 1 calc GR . .
H57B H -0.3927 0.2460 0.1756 0.229 Uiso 1 1 calc GR . .
H57C H -0.2624 0.3265 0.2005 0.229 Uiso 1 1 calc GR . .
C0AA C -0.6361(8) 0.4644(7) 0.2739(3) 0.092(3) Uani 1 1 d . . .
C3AA C 0.3486(19) 1.3399(8) 0.4659(7) 0.265(13) Uani 1 1 d . . .
H3AA H 0.2649 1.2994 0.4472 0.398 Uiso 1 1 calc GR . .
H3AB H 0.3285 1.3984 0.4731 0.398 Uiso 1 1 calc GR . .
H3AC H 0.3661 1.3142 0.4933 0.398 Uiso 1 1 calc GR . .
C3BA C 0.9090(9) 1.3628(8) 0.1085(4) 0.117(4) Uani 1 1 d . . .
H3BA H 0.9193 1.4262 0.1191 0.175 Uiso 1 1 calc GR . .
H3BB H 1.0056 1.3516 0.1085 0.175 Uiso 1 1 calc GR . .
H3BC H 0.8526 1.3247 0.1279 0.175 Uiso 1 1 calc GR . .
C4AA C 0.2732(6) 1.2013(3) 0.0312(2) 0.0514(14) Uani 1 1 d . . .
C69 C 0.6146(17) 1.4237(10) 0.4615(8) 0.267(13) Uani 1 1 d . . .
H69A H 0.6324 1.4211 0.4933 0.401 Uiso 1 1 calc GR . .
H69B H 0.6007 1.4828 0.4566 0.401 Uiso 1 1 calc GR . .
H69C H 0.6984 1.4141 0.4472 0.401 Uiso 1 1 calc GR . .
C74 C 0.2070(9) 1.0168(5) 0.3490(3) 0.076(2) Uani 1 1 d . . .
C76 C 0.3446(7) 1.1974(4) -0.0486(3) 0.0731(19) Uani 1 1 d . . .
H76 H 0.4207 1.2512 -0.0451 0.088 Uiso 1 1 calc R . .
C78 C -0.2461(8) 0.6194(4) 0.3047(2) 0.0690(19) Uani 1 1 d . . .
C84 C 0.8358(9) 1.2465(6) 0.0448(5) 0.153(6) Uani 1 1 d . . .
H84A H 0.7998 1.2061 0.0664 0.229 Uiso 1 1 calc GR . .
H84B H 0.9367 1.2463 0.0412 0.229 Uiso 1 1 calc GR . .
H84C H 0.7752 1.2259 0.0163 0.229 Uiso 1 1 calc GR . .
C85 C -0.8058(18) 0.5650(14) 0.2954(7) 0.226(8) Uani 1 1 d . U .
H85A H -0.7579 0.5755 0.3258 0.338 Uiso 1 1 calc GR . .
H85B H -0.9070 0.5683 0.2956 0.338 Uiso 1 1 calc GR . .
H85C H -0.7544 0.6108 0.2784 0.338 Uiso 1 1 calc GR . .
C88 C -0.2349(8) 0.6933(5) 0.2814(3) 0.075(2) Uani 1 1 d . . .
C90 C -0.3267(9) 0.6967(5) 0.2414(3) 0.082(2) Uani 1 1 d . . .
H90 H -0.4034 0.6488 0.2264 0.098 Uiso 1 1 calc R . .
C94 C -0.3442(16) 0.2582(7) 0.2733(5) 0.169(6) Uani 1 1 d . . .
H94A H -0.2401 0.2771 0.2702 0.253 Uiso 1 1 calc GR . .
H94B H -0.3753 0.1926 0.2714 0.253 Uiso 1 1 calc GR . .
H94C H -0.3617 0.2848 0.3021 0.253 Uiso 1 1 calc GR . .
C95 C -0.1527(10) 0.6149(5) 0.3416(3) 0.084(2) Uani 1 1 d . . .
C98 C 0.2561(7) 1.1624(4) -0.0144(2) 0.0606(16) Uani 1 1 d . . .
C8BA C -0.8029(11) 0.4668(9) 0.2730(5) 0.127(4) Uani 1 1 d . . .
C9BA C -0.8679(11) 0.4131(11) 0.3084(5) 0.170(6) Uani 1 1 d . . .
H9BA H -0.9098 0.3503 0.2957 0.255 Uiso 1 1 calc GR . .
H9BB H -0.9444 0.4380 0.3197 0.255 Uiso 1 1 calc GR . .
H9BC H -0.7917 0.4162 0.3325 0.255 Uiso 1 1 calc GR . .
C6BA C -0.8744(13) 0.4602(13) 0.2306(6) 0.201(9) Uani 1 1 d . . .
H6BA H -0.8075 0.4938 0.2120 0.301 Uiso 1 1 calc GR . .
H6BB H -0.9589 0.4852 0.2320 0.301 Uiso 1 1 calc GR . .
H6BC H -0.9068 0.3969 0.2179 0.301 Uiso 1 1 calc GR . .
C4BA C 0.445(3) 1.3939(14) 0.4004(8) 0.306(18) Uani 1 1 d . . .
H4BA H 0.4852 1.3677 0.3755 0.458 Uiso 1 1 calc GR . .
H4BB H 0.4887 1.4589 0.4057 0.458 Uiso 1 1 calc GR . .
H4BC H 0.3393 1.3822 0.3936 0.458 Uiso 1 1 calc GR . .
C5CA C 0.8503(14) 1.0710(11) 0.3793(7) 0.213(9) Uani 1 1 d . . .
H5CA H 0.8016 1.0609 0.3490 0.319 Uiso 1 1 calc GR . .
H5CB H 0.7978 1.0258 0.3964 0.319 Uiso 1 1 calc GR . .
H5CC H 0.9506 1.0661 0.3788 0.319 Uiso 1 1 calc GR . .
C7BA C 0.9324(12) 1.1856(14) 0.4469(4) 0.189(8) Uani 1 1 d . . .
H7BA H 1.0371 1.1982 0.4445 0.284 Uiso 1 1 calc GR . .
H7BB H 0.9017 1.1310 0.4611 0.284 Uiso 1 1 calc GR . .
H7BC H 0.9120 1.2363 0.4647 0.284 Uiso 1 1 calc GR . .
N2 N -0.1355(15) 0.8508(6) 0.3997(4) 0.145(4) Uani 1 1 d . . .
C6 C -0.268(2) 0.8248(14) 0.3887(6) 0.217(11) Uani 1 1 d . . .
H6 H -0.3089 0.8023 0.3592 0.261 Uiso 1 1 calc R . .
C8 C -0.349(2) 0.8307(12) 0.4212(5) 0.216(9) Uani 1 1 d . . .
H8 H -0.4492 0.8026 0.4135 0.260 Uiso 1 1 calc R . .
C10 C -0.162(2) 0.8970(11) 0.4724(5) 0.158(5) Uani 1 1 d . . .
H10 H -0.1188 0.9270 0.5008 0.190 Uiso 1 1 calc R . .
C11 C -0.074(2) 0.8838(11) 0.4439(3) 0.184(8) Uani 1 1 d . . .
H11 H 0.0282 0.8958 0.4523 0.221 Uiso 1 1 calc R . .
C13 C -0.311(2) 0.8713(12) 0.4651(6) 0.180(7) Uani 1 1 d . . .
H13 H -0.3767 0.8795 0.4858 0.216 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N13 Zn1 N39 87.5(3) . .
N13 Zn1 N57 165.5(3) . .
N13 Zn1 N70 91.2(3) . .
N13 Zn1 N2 92.5(4) . .
N39 Zn1 N57 89.2(2) . .
N39 Zn1 N2 102.9(3) . .
N57 Zn1 N2 102.0(4) . .
N70 Zn1 N39 165.6(3) . .
N70 Zn1 N57 88.4(3) . .
N70 Zn1 N2 91.4(3) . .
N16 Zn3 N16 180.0(3) 2_575 .
N6 Zn3 N16 90.0(2) 2_575 2_575
N6 Zn3 N16 90.0(2) 2_575 .
N6 Zn3 N16 90.0(2) . .
N6 Zn3 N16 90.0(2) . 2_575
N6 Zn3 N6 180.0 2_575 .
C51 C4 C23 121.1(6) . .
C3AA C5BA C21 111.9(9) . .
C3AA C5BA C69 118.1(13) . .
C3AA C5BA C4BA 106.2(15) . .
C69 C5BA C21 112.7(10) . .
C69 C5BA C4BA 97.5(15) . .
C4BA C5BA C21 108.9(12) . .
C28 N0AA C62 110.4(6) . .
C7AA N13 Zn1 126.1(7) . .
C7AA N13 C8AA 109.3(8) . .
C8AA N13 Zn1 123.7(6) . .
C68 N16 Zn3 126.7(4) . .
C68 N16 C24 106.9(5) . .
C24 N16 Zn3 125.8(5) . .
C41 C18 C46 116.8(5) . .
C41 C18 C9AA 122.2(5) . .
C46 C18 C9AA 121.0(5) . .
C68 C20 C28 116.1(5) . .
C75 C20 C28 117.9(6) . .
C75 C20 C68 126.0(7) . .
C55 C21 C5BA 122.3(6) . .
C0CA C21 C5BA 122.9(7) . .
C0CA C21 C55 114.7(7) . .
C4 C23 C77 120.1(7) . .
C36 C23 C4 118.2(7) . .
C36 C23 C77 121.7(6) . .
C55 C25 C65 116.9(7) . .
C55 C25 C3CA 119.9(7) . .
C65 C25 C3CA 123.2(8) . .
N0AA C28 C20 121.1(6) . .
N0AA C28 C30 106.0(7) . .
C30 C28 C20 132.5(7) . .
C28 C30 C73 108.2(8) . .
C1 C32 C1BA 106.9(5) . .
C38 C32 C1 108.6(5) . .
C38 C32 C1BA 110.6(5) . .
C48 C32 C1 112.1(5) . .
C48 C32 C1BA 108.8(5) . .
C48 C32 C38 109.7(5) . .
C23 C36 C0AA 122.8(7) . .
C45 N39 Zn1 125.6(5) . .
C45 N39 C74 105.9(6) . .
C74 N39 Zn1 128.4(6) . .
C44 C41 C18 121.4(5) . .
C41 C44 C4AA 119.5(5) . .
C71 C44 C41 120.1(5) . .
C71 C44 C4AA 120.4(5) . .
C48 C46 C18 123.2(4) . .
C46 C48 C32 123.4(4) . .
C46 C48 C71 117.2(5) . .
C71 C48 C32 119.4(5) . .
C2AA C49 C62 117.8(7) . .
C2AA C49 C45 126.4(8) . .
C45 C49 C62 115.8(6) . .
C4 C51 C29 118.3(6) . .
C4 C51 C78 121.1(6) . .
C29 C51 C78 120.6(7) . .
C25 C55 C21 123.7(6) . .
C2AA N57 Zn1 127.1(5) . .
C2AA N57 C88 107.1(7) . .
C88 N57 Zn1 125.4(5) . .
C2CA C60 C8AA 107.8(10) . .
N0AA C62 C49 120.4(7) . .
C73 C62 N0AA 107.3(7) . .
C73 C62 C49 132.0(7) . .
C8AA C63 C53 129.5(10) . .
C26 C65 C25 121.2(7) . .
N16 C68 C20 125.1(5) . .
N16 C68 C4CA 109.8(5) . .
C20 C68 C4CA 125.0(6) . .
C53 N70 Zn1 124.8(5) . .
C53 N70 C95 108.0(7) . .
C95 N70 Zn1 126.2(6) . .
C44 C71 C48 121.1(5) . .
C62 C73 C30 108.0(7) . .
C20 C75 C33 124.2(7) . 2_575
N6 C75 C20 125.4(6) 2_575 .
N6 C75 C33 110.4(5) 2_575 2_575
C23 C77 C19 110.5(8) . .
C57 C77 C23 108.3(7) . .
C57 C77 C19 105.5(9) . .
C57 C77 C94 119.7(11) . .
C94 C77 C23 107.8(7) . .
C94 C77 C19 104.8(8) . .
C0BA C1CA C74 107.5(7) . .
C6AA C4CA C68 107.5(6) . .
C75 N6 Zn3 126.7(4) 2_575 .
C75 N6 C98 106.2(5) 2_575 .
C98 N6 Zn3 127.0(5) . .
C26 C0CA C21 124.0(7) . .
C5AA C9AA C18 109.7(5) . .
C5AA C9AA C3BA 104.8(7) . .
C3BA C9AA C18 109.6(6) . .
C84 C9AA C18 112.4(5) . .
C84 C9AA C5AA 113.8(8) . .
C84 C9AA C3BA 106.2(8) . .
C60 C2CA C7AA 108.2(8) . .
C2BA C3CA C25 113.0(8) . .
C2BA C3CA C5CA 109.1(10) . .
C2BA C3CA C7BA 111.3(11) . .
C25 C3CA C5CA 107.4(8) . .
C7BA C3CA C25 108.8(7) . .
C7BA C3CA C5CA 107.0(12) . .
C90 C22 C2AA 107.6(8) . .
N16 C24 C6AA 107.8(6) . .
C4AA C24 N16 126.3(6) . .
C4AA C24 C6AA 125.8(5) . .
C65 C26 C56 119.0(7) . .
C0CA C26 C65 119.4(7) . .
C0CA C26 C56 121.5(7) . .
C49 C2AA C22 126.0(8) . .
N57 C2AA C49 124.3(7) . .
N57 C2AA C22 109.7(6) . .
C0AA C29 C51 122.4(8) . .
C4CA C6AA C24 108.0(5) . .
C76 C33 C75 106.3(7) . 2_575
N13 C7AA C2CA 106.7(8) . .
N13 C7AA C56 127.5(8) . .
C56 C7AA C2CA 125.8(8) . .
N13 C8AA C60 108.0(8) . .
C63 C8AA N13 123.9(9) . .
C63 C8AA C60 128.2(10) . .
N39 C45 C49 126.3(7) . .
N39 C45 C0BA 109.8(7) . .
C49 C45 C0BA 123.8(8) . .
C1CA C0BA C45 107.0(8) . .
C52 C1AA C95 108.3(8) . .
C1AA C52 C53 106.8(9) . .
C63 C53 C52 124.9(10) . .
N70 C53 C63 124.8(9) . .
N70 C53 C52 110.3(8) . .
C7AA C56 C26 119.9(8) . .
C7AA C56 C74 124.5(7) . .
C74 C56 C26 115.6(7) . .
C36 C0AA C29 117.2(7) . .
C36 C0AA C8BA 119.1(9) . .
C29 C0AA C8BA 123.7(10) . .
C24 C4AA C44 116.5(6) . .
C24 C4AA C98 125.8(5) . .
C98 C4AA C44 117.7(5) . .
N39 C74 C1CA 109.7(7) . .
N39 C74 C56 124.7(7) . .
C56 C74 C1CA 125.5(7) . .
C33 C76 C98 108.0(5) . .
C88 C78 C51 117.4(7) . .
C88 C78 C95 125.5(7) . .
C95 C78 C51 117.2(6) . .
N57 C88 C90 107.8(7) . .
C78 C88 N57 126.4(8) . .
C78 C88 C90 125.8(6) . .
C22 C90 C88 107.8(7) . .
N70 C95 C1AA 106.6(8) . .
C78 C95 N70 126.2(7) . .
C78 C95 C1AA 127.1(7) . .
N6 C98 C4AA 124.7(6) . .
N6 C98 C76 109.1(6) . .
C4AA C98 C76 126.2(5) . .
C0AA C8BA C85 107.6(11) . .
C9BA C8BA C0AA 108.1(9) . .
C9BA C8BA C85 98.0(13) . .
C6BA C8BA C0AA 113.8(11) . .
C6BA C8BA C85 103.7(13) . .
C6BA C8BA C9BA 123.2(12) . .
C6 N2 Zn1 118.0(12) . .
C6 N2 C11 122.9(15) . .
C11 N2 Zn1 118.1(11) . .
N2 C6 C8 114.8(16) . .
C6 C8 C13 131(2) . .
C11 C10 C13 125.8(18) . .
C10 C11 N2 117.4(18) . .
C10 C13 C8 106.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N13 2.053(8) .
Zn1 N39 2.059(6) .
Zn1 N57 2.061(7) .
Zn1 N70 2.056(7) .
Zn1 N2 2.145(9) .
Zn3 N16 2.050(5) .
Zn3 N16 2.050(5) 2_575
Zn3 N6 2.035(5) 2_575
Zn3 N6 2.035(5) .
C1 C32 1.532(6) .
C4 C23 1.407(8) .
C4 C51 1.361(9) .
C5BA C21 1.514(12) .
C5BA C3AA 1.455(14) .
C5BA C69 1.482(14) .
C5BA C4BA 1.51(2) .
C1BA C32 1.538(9) .
C2BA C3CA 1.444(12) .
N0AA C28 1.341(9) .
N0AA C62 1.388(8) .
N13 C7AA 1.365(10) .
N13 C8AA 1.390(12) .
N16 C68 1.360(8) .
N16 C24 1.387(7) .
C18 C41 1.395(7) .
C18 C46 1.404(8) .
C18 C9AA 1.533(7) .
C20 C28 1.458(10) .
C20 C68 1.413(8) .
C20 C75 1.390(8) .
C21 C55 1.420(10) .
C21 C0CA 1.387(9) .
C23 C36 1.361(11) .
C23 C77 1.514(10) .
C25 C55 1.365(10) .
C25 C65 1.409(10) .
C25 C3CA 1.522(11) .
C28 C30 1.380(10) .
C30 C73 1.398(12) .
C32 C38 1.521(9) .
C32 C48 1.518(8) .
C36 C0AA 1.374(12) .
N39 C45 1.359(10) .
N39 C74 1.367(9) .
C41 C44 1.388(8) .
C44 C71 1.370(8) .
C44 C4AA 1.510(6) .
C46 C48 1.387(7) .
C48 C71 1.409(6) .
C49 C62 1.492(11) .
C49 C2AA 1.393(9) .
C49 C45 1.398(10) .
C51 C29 1.386(10) .
C51 C78 1.503(8) .
N57 C2AA 1.363(10) .
N57 C88 1.406(8) .
C60 C2CA 1.356(13) .
C60 C8AA 1.420(13) .
C62 C73 1.327(11) .
C63 C8AA 1.378(12) .
C63 C53 1.391(13) .
C65 C26 1.373(10) .
C68 C4CA 1.419(8) .
N70 C53 1.337(12) .
N70 C95 1.391(10) .
C75 N6 1.374(9) 2_575
C75 C33 1.439(8) 2_575
C77 C19 1.565(10) .
C77 C57 1.450(14) .
C77 C94 1.465(13) .
C1CA C0BA 1.315(11) .
C1CA C74 1.444(11) .
C4CA C6AA 1.337(9) .
N6 C75 1.374(9) 2_575
N6 C98 1.385(7) .
C0CA C26 1.340(10) .
C9AA C5AA 1.496(11) .
C9AA C3BA 1.517(11) .
C9AA C84 1.481(11) .
C2CA C7AA 1.456(14) .
C3CA C5CA 1.622(18) .
C3CA C7BA 1.445(14) .
C22 C2AA 1.417(10) .
C22 C90 1.363(10) .
C24 C6AA 1.436(9) .
C24 C4AA 1.373(9) .
C26 C56 1.521(9) .
C29 C0AA 1.382(12) .
C33 C75 1.439(8) 2_575
C33 C76 1.359(10) .
C7AA C56 1.370(12) .
C45 C0BA 1.454(9) .
C1AA C52 1.332(13) .
C1AA C95 1.463(12) .
C52 C53 1.442(12) .
C56 C74 1.389(11) .
C0AA C8BA 1.567(12) .
C4AA C98 1.414(9) .
C76 C98 1.436(9) .
C78 C88 1.365(10) .
C78 C95 1.366(12) .
C85 C8BA 1.58(2) .
C88 C90 1.424(11) .
C8BA C9BA 1.481(14) .
C8BA C6BA 1.369(17) .
N2 C6 1.208(17) .
N2 C11 1.392(15) .
C6 C8 1.29(2) .
C8 C13 1.376(18) .
C10 C11 1.272(18) .
C10 C13 1.349(19) .
