#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:40:40 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126416.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_7126416
loop_
_publ_author_name
'Li, Peng'
'Sui, Qi'
'Guo, Meng-Yue'
'Yang, Shuai-Liang'
'Bu, Ran'
'Gao, En-Qing'
_publ_section_title
;
 Selective chemochromic and chemically-induced photochromic response of a
 metal-organic framework.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5929
_journal_page_last               5932
_journal_paper_doi               10.1039/d0cc01627f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C94 H58 N8 O24 Zn3'
_chemical_formula_weight         1879.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-02-07 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.25(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.652(4)
_cell_length_b                   18.915(4)
_cell_length_c                   21.672(5)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      67.14
_cell_measurement_theta_min      3.15
_cell_volume                     5004(2)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'Bruker SMART'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.453
_diffrn_reflns_theta_min         3.150
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL t_a.res in P2(1)                       New:P21
CELL   12.6520   18.9150   21.6720     90.00    105.25     90.00
SPGR P21
# Solvent Accessible Volume =      1426
# Electrons Found in S.A.V. =       340
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.450 0.239 0.431 !       4.78 eA-3
C102 0.346 0.669 0.846 !       4.09 eA-3
Q103 0.178 0.734 0.897 !       3.75 eA-3
C104 0.361 0.421 0.268 !       3.58 eA-3
C105 0.766 0.746 0.168 !       3.44 eA-3
C106 0.948 0.685 0.262 !       3.22 eA-3
C107 0.513 0.548 0.752 !       2.81 eA-3
C108 0.419 0.859 0.162 !       2.80 eA-3
C109 0.798 0.252 0.961 !       2.77 eA-3
C110 0.498 0.064 0.230 !       2.70 eA-3
Q111 0.129 0.763 0.154 !       2.48 eA-3
C112 0.582 0.702 0.882 !       2.48 eA-3
C113 0.057 0.689 0.388 !       2.33 eA-3
C114 0.344 0.937 0.262 !       2.14 eA-3
C115 0.658 0.809 0.838 !       2.11 eA-3
C116 0.980 0.550 0.370 !       2.01 eA-3
Q117 0.783 0.389 0.931 !       1.88 eA-3
Q118 0.127 0.092 0.465 !       1.83 eA-3
C119 0.812 0.485 0.905 !       1.82 eA-3
C120 0.317 0.094 0.155 !       1.71 eA-3
C121 0.504 0.235 0.785 !       1.67 eA-3
C122 0.799 0.625 0.525 !       1.44 eA-3
C123 0.955 0.220 0.479 !       1.43 eA-3
C124 0.658 0.217 0.819 !       1.27 eA-3
Q125 0.862 0.548 0.526 !       1.25 eA-3
C126 0.889 0.249 0.448 !       1.25 eA-3
C127 0.142 0.980 0.154 !       1.11 eA-3
C128 0.030 0.176 0.407 !       1.04 eA-3
Q129 0.473 0.425 0.388 !       1.02 eA-3
C130 0.513 0.190 0.151 !       0.97 eA-3
Q131 0.471 0.986 0.444 !       0.90 eA-3
Q132 0.909 0.499 0.318 !       0.89 eA-3
C133 0.716 0.203 0.825 !       0.79 eA-3
Q134 0.872 0.972 0.194 !       0.77 eA-3
C135 0.734 0.217 0.855 !       0.74 eA-3
Q136 0.842 0.955 0.152 !       0.73 eA-3
Q137 0.559 0.814 0.159 !       0.71 eA-3
C138 0.149 0.687 0.518 !       0.70 eA-3
C139 0.959 0.576 0.471 !       0.68 eA-3
Q140 0.517 0.496 0.498 !       0.68 eA-3
Q141 0.877 0.482 0.138 !       0.66 eA-3
Q142 0.233 0.688 0.512 !       0.66 eA-3
Q143 0.299 0.010 0.416 !       0.64 eA-3
C144 0.043 0.654 0.477 !       0.62 eA-3
C145 0.193 0.188 0.464 !       0.61 eA-3
C146 0.970 0.661 0.471 !       0.61 eA-3
C147 0.202 0.049 0.167 !       0.60 eA-3
Q148 0.966 0.471 0.863 !       0.59 eA-3
Q149 1.001 0.481 0.162 !       0.58 eA-3
Q150 0.882 0.623 0.471 !       0.56 eA-3
Q151 0.716 0.971 0.167 !       0.55 eA-3
Q152 0.140 0.951 0.709 !       0.55 eA-3
Q153 0.859 0.485 0.170 !       0.55 eA-3
Q154 0.704 0.202 0.484 !       0.54 eA-3
;
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         18294
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1231P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13836
_reflns_number_total             18294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01627f2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7126416.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7126416
_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.
;
_shelxl_version_number           2014-3
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.20308(8) 0.46680(5) -0.17129(4) 0.0726(3) Uani 1 1 d . . . . .
Zn2 Zn 0.94493(7) 0.48228(5) 0.17898(4) 0.0702(2) Uani 1 1 d . . . . .
Zn3 Zn 0.57209(10) 0.48544(6) -0.47194(5) 0.0860(3) Uani 1 1 d . . . . .
O1 O 0.5047(7) 0.3234(4) -0.4627(4) 0.111(2) Uani 1 1 d D . . . .
O2 O 0.4916(12) 0.4282(4) -0.4224(5) 0.158(5) Uani 1 1 d D . . . .
O3 O 0.3115(7) 0.4696(3) -0.2576(3) 0.111(2) Uani 1 1 d . . . . .
O4 O 0.2211(6) 0.3846(3) -0.2273(3) 0.0942(16) Uani 1 1 d . . . . .
O7 O 1.0258(6) 0.4343(3) 0.1260(3) 0.0914(15) Uani 1 1 d . . . . .
O8 O 0.9854(7) 0.3300(4) 0.1577(3) 0.107(2) Uani 1 1 d . . . . .
O9 O 0.4382(6) -0.5634(4) -0.1085(4) 0.109(2) Uani 1 1 d . . . . .
O10 O 0.3198(5) -0.4756(4) -0.1165(3) 0.0997(18) Uani 1 1 d . . . . .
O11 O 0.8156(7) -0.5268(7) 0.0360(4) 0.159(4) Uani 1 1 d D . . . .
O12 O 0.8252(5) -0.4600(3) 0.1215(3) 0.0835(14) Uani 1 1 d D . . . .
O13 O 0.0796(5) 0.5193(3) -0.2259(3) 0.0864(14) Uani 1 1 d . . . . .
O14 O 0.1013(6) 0.6083(4) -0.1569(3) 0.110(2) Uani 1 1 d . . . . .
C33 C 1.0803(16) 0.3878(12) -0.1019(6) 0.101(5) Uani 0.619(12) 1 d D . P A 1
C55 C -0.3162(17) 0.5636(14) -0.3746(15) 0.093(5) Uani 0.497(11) 1 d D . P B 1
O5 O 1.0220(19) 0.3634(17) -0.1518(7) 0.238(14) Uani 0.619(12) 1 d D . P A 1
O6 O 1.1581(11) 0.4274(6) -0.0982(6) 0.087(3) Uani 0.619(12) 1 d D . P A 1
O15 O -0.4126(15) 0.5753(9) -0.3835(13) 0.145(6) Uani 0.497(11) 1 d D . P B 1
O16 O -0.2855(13) 0.5161(9) -0.4055(8) 0.112(3) Uani 0.497(11) 1 d D . P B 1
C33' C 1.088(2) 0.4089(14) -0.0838(11) 0.101(5) Uani 0.381(12) 1 d D . P A 2
C55' C -0.294(2) 0.5376(10) -0.3664(13) 0.093(5) Uani 0.503(11) 1 d D . P B 2
O5' O 1.015(3) 0.452(2) -0.1064(13) 0.238(14) Uani 0.381(12) 1 d D . P A 2
O6' O 1.158(2) 0.3981(10) -0.1127(11) 0.087(3) Uani 0.381(12) 1 d D . P A 2
O15' O -0.2854(14) 0.4728(8) -0.3569(10) 0.145(6) Uani 0.503(11) 1 d D . P B 2
O16' O -0.3657(16) 0.5630(9) -0.4125(8) 0.112(3) Uani 0.503(11) 1 d D . P B 2
O17 O -0.3626(7) 1.4358(5) -0.5299(4) 0.118(2) Uani 1 1 d . . . . .
O18 O -0.2426(15) 1.5063(6) -0.5565(6) 0.191(6) Uani 1 1 d . . . . .
O19 O -0.1206(6) 1.4496(5) -0.7540(4) 0.110(2) Uani 1 1 d . . . . .
O20 O -0.2370(8) 1.3911(5) -0.8270(4) 0.123(2) Uani 1 1 d . . . . .
O21 O 0.0431(5) 0.5620(3) -0.7755(3) 0.0844(14) Uani 1 1 d . . . . .
O22 O 0.1434(7) 0.4734(3) -0.7300(4) 0.116(2) Uani 1 1 d . . . . .
O23 O 0.4376(6) 0.5251(4) -0.5285(4) 0.107(2) Uani 1 1 d . . . . .
O24 O 0.5404(6) 0.6175(4) -0.5374(4) 0.109(2) Uani 1 1 d . . . . .
N1 N 0.3101(6) 0.1255(3) -0.3212(3) 0.0789(16) Uani 1 1 d . . . . .
N2 N 0.6689(6) -0.0310(4) -0.0573(4) 0.0912(18) Uani 1 1 d . . . . .
N3 N 1.0076(6) 0.1202(4) -0.0165(4) 0.089(2) Uani 1 1 d . . . . .
N4 N 0.5017(6) -0.2373(3) 0.0225(4) 0.0853(18) Uani 1 1 d . . . . .
N5 N 0.2019(6) 0.8220(3) -0.6644(4) 0.0854(19) Uani 1 1 d . . . . .
C63 C -0.1806(7) 0.9758(5) -0.5270(4) 0.087(2) Uani 1 1 d . . . . .
H63A H -0.2320 0.9959 -0.5085 0.104 Uiso 1 1 calc R U . . .
N7 N -0.3616(8) 1.1757(5) -0.6674(6) 0.115(3) Uani 1 1 d . . . . .
N8 N -0.1745(7) 0.8251(4) -0.3310(4) 0.090(2) Uani 1 1 d . . . . .
C1 C 0.4708(8) 0.3634(4) -0.4299(4) 0.085(2) Uani 1 1 d D . . . .
C2 C 0.3943(7) 0.3374(4) -0.3931(4) 0.0742(17) Uani 1 1 d . . . . .
C3 C 0.3508(6) 0.2701(4) -0.4013(4) 0.0742(17) Uani 1 1 d . . . . .
H3A H 0.3680 0.2401 -0.4312 0.089 Uiso 1 1 calc R U . . .
C4 C 0.2565(8) 0.2903(5) -0.3210(5) 0.087(2) Uani 1 1 d . . . . .
H4A H 0.2099 0.2745 -0.2971 0.104 Uiso 1 1 calc R U . . .
C5 C 0.2820(7) 0.2467(4) -0.3656(4) 0.0750(17) Uani 1 1 d . . . . .
C6 C 0.3020(7) 0.3605(4) -0.3112(4) 0.080(2) Uani 1 1 d . . . . .
C7 C 0.3681(8) 0.3814(4) -0.3477(4) 0.082(2) Uani 1 1 d . . . . .
H7A H 0.3971 0.4268 -0.3424 0.099 Uiso 1 1 calc R U . . .
C8 C 0.2772(8) 0.4099(4) -0.2623(5) 0.087(2) Uani 1 1 d . . . . .
C9 C 0.2416(7) 0.1700(5) -0.3721(4) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.1661 0.1684 -0.3697 0.104 Uiso 1 1 calc R U . . .
H9B H 0.2440 0.1516 -0.4135 0.104 Uiso 1 1 calc R U . . .
C10 C 0.2719(8) 0.1030(4) -0.2731(4) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.1998 0.1118 -0.2727 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3428(7) 0.0656(4) -0.2227(4) 0.0793(19) Uani 1 1 d . . . . .
H11A H 0.3152 0.0473 -0.1902 0.095 Uiso 1 1 calc R U . . .
C12 C 0.4140(9) 0.1118(5) -0.3221(5) 0.099(3) Uani 1 1 d . . . . .
H12A H 0.4383 0.1259 -0.3572 0.119 Uiso 1 1 calc R U . . .
C13 C 0.4843(9) 0.0775(5) -0.2726(5) 0.100(3) Uani 1 1 d . . . . .
H13A H 0.5560 0.0688 -0.2740 0.120 Uiso 1 1 calc R U . . .
C14 C 0.4493(7) 0.0554(4) -0.2201(4) 0.080(2) Uani 1 1 d . . . . .
C15 C 0.5274(7) 0.0228(4) -0.1642(4) 0.0773(18) Uani 1 1 d . . . . .
C16 C 0.4976(7) -0.0345(4) -0.1332(4) 0.0790(18) Uani 1 1 d . . . . .
H16A H 0.4285 -0.0546 -0.1479 0.095 Uiso 1 1 calc R U . . .
C17 C 0.5714(7) -0.0614(4) -0.0805(4) 0.080(2) Uani 1 1 d . . . . .
C18 C 0.6967(8) 0.0275(4) -0.0893(4) 0.081(2) Uani 1 1 d . . . . .
C19 C 0.6267(7) 0.0530(4) -0.1421(4) 0.0731(17) Uani 1 1 d . . . . .
H19A H 0.6464 0.0914 -0.1634 0.088 Uiso 1 1 calc R U . . .
C20 C 0.8049(7) 0.0602(4) -0.0630(4) 0.0740(17) Uani 1 1 d . . . . .
C21 C 0.8524(8) 0.0643(5) 0.0025(4) 0.087(2) Uani 1 1 d . . . . .
H21A H 0.8156 0.0466 0.0311 0.104 Uiso 1 1 calc R U . . .
C22 C 0.9530(10) 0.0943(5) 0.0247(5) 0.098(3) Uani 1 1 d . . . . .
H22A H 0.9847 0.0970 0.0685 0.117 Uiso 1 1 calc R U . . .
C23 C 0.9629(9) 0.1179(6) -0.0795(5) 0.097(3) Uani 1 1 d . . . . .
H23A H 1.0010 0.1362 -0.1072 0.117 Uiso 1 1 calc R U . . .
C24 C 0.8626(9) 0.0890(5) -0.1035(4) 0.093(2) Uani 1 1 d . . . . .
H24A H 0.8318 0.0884 -0.1475 0.112 Uiso 1 1 calc R U . . .
C25 C 1.1163(8) 0.1556(5) 0.0113(6) 0.105(3) Uani 1 1 d . . . . .
H25A H 1.1662 0.1449 -0.0146 0.125 Uiso 1 1 calc R U . . .
H25B H 1.1484 0.1383 0.0543 0.125 Uiso 1 1 calc R U . . .
C26 C 1.0987(7) 0.2345(5) 0.0128(4) 0.083(2) Uani 1 1 d . . . . .
C27 C 1.0718(6) 0.2656(4) 0.0643(4) 0.0749(17) Uani 1 1 d . . . . .
H27A H 1.0688 0.2380 0.0993 0.090 Uiso 1 1 calc R U . . .
C28 C 1.0492(7) 0.3371(4) 0.0645(4) 0.0763(18) Uani 1 1 d . . . . .
C29 C 1.0522(8) 0.3790(4) 0.0117(4) 0.084(2) Uani 1 1 d . . . . .
H29A H 1.0360 0.4270 0.0119 0.101 Uiso 1 1 calc R U . . .
C30 C 1.0784(8) 0.3502(6) -0.0397(4) 0.096(3) Uani 1 1 d D . . . .
C31 C 1.1023(7) 0.2778(6) -0.0394(4) 0.094(3) Uani 1 1 d . . . . .
H31A H 1.1209 0.2580 -0.0744 0.113 Uiso 1 1 calc R U . . .
C32 C 1.0172(7) 0.3689(4) 0.1212(4) 0.080(2) Uani 1 1 d . . . . .
C34 C 0.5444(7) -0.1250(4) -0.0457(4) 0.0791(19) Uani 1 1 d . . . . .
C35 C 0.4414(8) -0.1535(5) -0.0581(5) 0.091(2) Uani 1 1 d . . . . .
H35A H 0.3841 -0.1346 -0.0898 0.109 Uiso 1 1 calc R U . . .
C36 C 0.4243(8) -0.2115(5) -0.0223(5) 0.096(3) Uani 1 1 d . . . . .
H36A H 0.3551 -0.2320 -0.0311 0.115 Uiso 1 1 calc R U . . .
C37 C 0.6023(9) -0.2121(5) 0.0361(6) 0.104(3) Uani 1 1 d . . . . .
H37A H 0.6581 -0.2334 0.0671 0.125 Uiso 1 1 calc R U . . .
C38 C 0.6229(9) -0.1534(6) 0.0032(7) 0.123(4) Uani 1 1 d . . . . .
H38A H 0.6921 -0.1329 0.0147 0.148 Uiso 1 1 calc R U . . .
C39 C 0.4810(9) -0.3016(4) 0.0602(5) 0.088(2) Uani 1 1 d . . . . .
H39A H 0.5176 -0.2953 0.1051 0.106 Uiso 1 1 calc R U . . .
H39B H 0.4030 -0.3062 0.0559 0.106 Uiso 1 1 calc R U . . .
C40 C 0.5227(7) -0.3675(4) 0.0358(4) 0.0775(19) Uani 1 1 d . . . . .
C41 C 0.4533(7) -0.4027(4) -0.0155(4) 0.0777(18) Uani 1 1 d . . . . .
H41A H 0.3827 -0.3858 -0.0332 0.093 Uiso 1 1 calc R U . . .
C42 C 0.4905(7) -0.4643(4) -0.0408(4) 0.0768(18) Uani 1 1 d . . . . .
C43 C 0.5954(6) -0.4878(4) -0.0147(4) 0.0742(17) Uani 1 1 d . . . . .
H43A H 0.6208 -0.5275 -0.0316 0.089 Uiso 1 1 calc R U . . .
C44 C 0.6643(6) -0.4525(4) 0.0369(4) 0.0741(17) Uani 1 1 d . . . . .
C45 C 0.6270(7) -0.3936(4) 0.0616(4) 0.0747(18) Uani 1 1 d . . . . .
H45A H 0.6730 -0.3707 0.0964 0.090 Uiso 1 1 calc R U . . .
C46 C 0.4096(7) -0.5046(4) -0.0923(4) 0.0804(19) Uani 1 1 d . . . . .
C47 C 0.7758(7) -0.4828(5) 0.0670(4) 0.090(2) Uani 1 1 d D . . . .
C48 C 0.0516(7) 0.5782(4) -0.2063(4) 0.0745(17) Uani 1 1 d . . . . .
C49 C -0.0518(6) 0.6089(4) -0.2468(3) 0.0710(16) Uani 1 1 d . . . . .
C50 C -0.1289(7) 0.5678(5) -0.2899(4) 0.085(2) Uani 1 1 d . . . . .
H50A H -0.1142 0.5202 -0.2946 0.101 Uiso 1 1 calc R U . . .
C51 C -0.2254(7) 0.5956(6) -0.3254(4) 0.090(2) Uani 1 1 d D . . . .
C52 C -0.2461(8) 0.6660(6) -0.3184(4) 0.095(3) Uani 1 1 d . . . . .
H52A H -0.3129 0.6847 -0.3414 0.114 Uiso 1 1 calc R U . . .
C53 C -0.1707(7) 0.7103(4) -0.2783(4) 0.082(2) Uani 1 1 d . . . . .
C54 C -0.0736(6) 0.6813(4) -0.2419(3) 0.0743(17) Uani 1 1 d . . . . .
H54A H -0.0226 0.7098 -0.2141 0.089 Uiso 1 1 calc R U . . .
C56 C -0.1953(11) 0.7879(6) -0.2760(5) 0.107(3) Uani 1 1 d . . . . .
H56A H -0.2713 0.7942 -0.2760 0.129 Uiso 1 1 calc R U . . .
H56B H -0.1499 0.8081 -0.2368 0.129 Uiso 1 1 calc R U . . .
C57 C -0.0702(10) 0.8326(6) -0.3377(7) 0.122(4) Uani 1 1 d . . . . .
H57A H -0.0111 0.8174 -0.3049 0.147 Uiso 1 1 calc R U . . .
C58 C -0.0507(10) 0.8628(7) -0.3930(7) 0.122(4) Uani 1 1 d . . . . .
H58A H 0.0198 0.8652 -0.3982 0.146 Uiso 1 1 calc R U . . .
C59 C -0.1380(7) 0.8883(4) -0.4387(5) 0.091(2) Uani 1 1 d . . . . .
C60 C -0.2429(8) 0.8845(5) -0.4306(4) 0.095(3) Uani 1 1 d . . . . .
H60A H -0.3018 0.9038 -0.4611 0.113 Uiso 1 1 calc R U . . .
C61 C -0.2592(8) 0.8519(5) -0.3773(5) 0.096(3) Uani 1 1 d . . . . .
H61A H -0.3301 0.8480 -0.3728 0.115 Uiso 1 1 calc R U . . .
C62 C -0.1201(9) 0.9193(5) -0.4984(5) 0.098(3) Uani 1 1 d . . . . .
N6 N -0.0909(7) 0.9744(4) -0.6080(4) 0.104(2) Uani 1 1 d . . . . .
C64 C -0.0271(8) 0.9166(4) -0.5804(5) 0.096(3) Uani 1 1 d . . . . .
C65 C -0.0420(8) 0.8898(5) -0.5240(5) 0.094(2) Uani 1 1 d . . . . .
H65A H 0.0004 0.8522 -0.5036 0.112 Uiso 1 1 calc R U . . .
C66 C -0.1662(8) 1.0026(4) -0.5817(5) 0.087(2) Uani 1 1 d . . . . .
C67 C -0.2325(8) 1.0637(5) -0.6119(5) 0.095(3) Uani 1 1 d . . . . .
C68 C -0.2092(11) 1.0996(6) -0.6610(6) 0.118(4) Uani 1 1 d . . . . .
H68A H -0.1498 1.0865 -0.6761 0.142 Uiso 1 1 calc R U . . .
C69 C -0.2746(16) 1.1557(8) -0.6882(7) 0.140(5) Uani 1 1 d . . . . .
H69A H -0.2583 1.1804 -0.7216 0.167 Uiso 1 1 calc R U . . .
C70 C -0.3842(16) 1.1418(10) -0.6203(12) 0.187(9) Uani 1 1 d . . . . .
H70A H -0.4385 1.1579 -0.6021 0.225 Uiso 1 1 calc R U . . .
C71 C -0.3256(16) 1.0810(7) -0.5980(11) 0.174(9) Uani 1 1 d . . . . .
H71A H -0.3527 1.0508 -0.5719 0.209 Uiso 1 1 calc R U . . .
C72 C -0.4363(12) 1.2331(6) -0.6992(9) 0.140(5) Uani 1 1 d . . . . .
H72A H -0.4977 1.2372 -0.6804 0.167 Uiso 1 1 calc R U . . .
H72B H -0.4646 1.2229 -0.7445 0.167 Uiso 1 1 calc R U . . .
C73 C -0.3700(9) 1.3023(6) -0.6898(7) 0.108(3) Uani 1 1 d . . . . .
C74 C -0.3142(11) 1.3283(5) -0.7320(6) 0.107(3) Uani 1 1 d . . . . .
H74A H -0.3172 1.3032 -0.7693 0.129 Uiso 1 1 calc R U . . .
C75 C -0.2570(8) 1.3876(5) -0.7214(5) 0.094(2) Uani 1 1 d D . . . .
C76 C -0.2510(9) 1.4247(5) -0.6674(6) 0.103(3) Uani 1 1 d . . . . .
H76A H -0.2066 1.4646 -0.6593 0.124 Uiso 1 1 calc R U . . .
C77 C -0.3090(11) 1.4055(5) -0.6230(5) 0.111(4) Uani 1 1 d . . . . .
C78 C -0.3692(10) 1.3439(5) -0.6338(6) 0.109(3) Uani 1 1 d . . . . .
H78A H -0.4087 1.3293 -0.6054 0.131 Uiso 1 1 calc R U . . .
C79 C -0.1977(9) 1.4112(6) -0.7716(5) 0.102(3) Uani 1 1 d D . . . .
C80 C -0.3021(12) 1.4530(7) -0.5663(6) 0.120(4) Uani 1 1 d . . . . .
C81 C 0.0526(7) 0.8848(4) -0.6098(5) 0.091(2) Uani 1 1 d . . . . .
C82 C 0.1540(9) 0.8603(5) -0.5738(6) 0.104(3) Uani 1 1 d . . . . .
H82A H 0.1716 0.8648 -0.5295 0.124 Uiso 1 1 calc R U . . .
C83 C 0.2259(8) 0.8310(5) -0.6001(5) 0.094(3) Uani 1 1 d . . . . .
H83A H 0.2934 0.8164 -0.5745 0.113 Uiso 1 1 calc R U . . .
C84 C 0.1075(9) 0.8439(6) -0.7022(6) 0.103(3) Uani 1 1 d . . . . .
H84A H 0.0916 0.8365 -0.7461 0.123 Uiso 1 1 calc R U . . .
C85 C 0.0339(9) 0.8773(6) -0.6763(6) 0.107(3) Uani 1 1 d . . . . .
H85A H -0.0301 0.8955 -0.7032 0.129 Uiso 1 1 calc R U . . .
C86 C 0.2803(8) 0.7852(5) -0.6932(5) 0.092(2) Uani 1 1 d . . . . .
H86A H 0.3526 0.8058 -0.6772 0.110 Uiso 1 1 calc R U . . .
H86B H 0.2581 0.7913 -0.7393 0.110 Uiso 1 1 calc R U . . .
C87 C 0.2848(7) 0.7064(4) -0.6771(5) 0.081(2) Uani 1 1 d . . . . .
C88 C 0.2066(7) 0.6598(5) -0.7142(4) 0.083(2) Uani 1 1 d . . . . .
H88A H 0.1543 0.6763 -0.7500 0.099 Uiso 1 1 calc R U . . .
C89 C 0.2086(7) 0.5878(4) -0.6965(4) 0.082(2) Uani 1 1 d . . . . .
C90 C 0.3607(7) 0.6800(4) -0.6248(4) 0.0812(19) Uani 1 1 d . . . . .
H90A H 0.4116 0.7108 -0.5997 0.097 Uiso 1 1 calc R U . . .
C91 C 0.3640(7) 0.6094(4) -0.6083(4) 0.0780(19) Uani 1 1 d . . . . .
C92 C 0.2861(7) 0.5652(4) -0.6440(4) 0.0802(19) Uani 1 1 d . . . . .
H92A H 0.2861 0.5180 -0.6319 0.096 Uiso 1 1 calc R U . . .
C93 C 0.1253(8) 0.5377(5) -0.7365(4) 0.085(2) Uani 1 1 d . . . . .
C94 C 0.4544(8) 0.5828(5) -0.5531(5) 0.087(2) Uani 1 1 d . . . . .
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'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
O10 Zn1 O13 115.9(3) 1_565 . ?
O10 Zn1 O6 93.1(4) 1_565 1_455 ?
O13 Zn1 O6 108.9(4) . 1_455 ?
O10 Zn1 O6' 105.7(8) 1_565 1_455 ?
O13 Zn1 O6' 113.2(7) . 1_455 ?
O10 Zn1 O4 127.2(3) 1_565 . ?
O13 Zn1 O4 103.0(3) . . ?
O6 Zn1 O4 107.1(4) 1_455 . ?
O6' Zn1 O4 88.8(6) 1_455 . ?
O7 Zn2 O19 133.0(3) . 1_646 ?
O7 Zn2 O12 108.3(3) . 1_565 ?
O19 Zn2 O12 103.6(3) 1_646 1_565 ?
O7 Zn2 O21 106.4(3) . 1_656 ?
O19 Zn2 O21 101.4(3) 1_646 1_656 ?
O12 Zn2 O21 99.3(3) 1_565 1_656 ?
O17 Zn3 O23 103.3(4) 1_645 . ?
O17 Zn3 O16' 128.6(7) 1_645 1_655 ?
O23 Zn3 O16' 104.7(6) . 1_655 ?
O17 Zn3 O2 117.2(4) 1_645 . ?
O23 Zn3 O2 93.6(5) . . ?
O16' Zn3 O2 103.1(6) 1_655 . ?
O17 Zn3 O16 98.4(5) 1_645 1_655 ?
O23 Zn3 O16 141.1(5) . 1_655 ?
O2 Zn3 O16 104.7(7) . 1_655 ?
C1 O2 Zn3 125.7(7) . . ?
C8 O4 Zn1 103.8(6) . . ?
C32 O7 Zn2 117.6(6) . . ?
C46 O10 Zn1 117.9(6) . 1_545 ?
C47 O12 Zn2 120.1(6) . 1_545 ?
C48 O13 Zn1 119.1(5) . . ?
O6 C33 O5 125.0(16) . . ?
O6 C33 C30 115.2(11) . . ?
O5 C33 C30 117.2(15) . . ?
O15 C55 O16 120(2) . . ?
O15 C55 C51 127.1(19) . . ?
O16 C55 C51 113.0(16) . . ?
C33 O6 Zn1 125.3(11) . 1_655 ?
C55 O16 Zn3 103.8(13) . 1_455 ?
O6' C33' O5' 118(2) . . ?
O6' C33' C30 113(2) . . ?
O5' C33' C30 125(3) . . ?
O15' C55' O16' 121.7(18) . . ?
O15' C55' C51 126.7(17) . . ?
O16' C55' C51 111.6(15) . . ?
C33' O6' Zn1 125.5(18) . 1_655 ?
C55' O16' Zn3 108.3(13) . 1_455 ?
C80 O17 Zn3 135.2(9) . 1_465 ?
C79 O19 Zn2 115.1(7) . 1_464 ?
C93 O21 Zn2 110.6(6) . 1_454 ?
C94 O23 Zn3 112.4(6) . . ?
C10 N1 C12 120.6(8) . . ?
C10 N1 C9 120.5(7) . . ?
C12 N1 C9 118.8(7) . . ?
C17 N2 C18 118.9(8) . . ?
C23 N3 C22 120.7(9) . . ?
C23 N3 C25 121.3(9) . . ?
C22 N3 C25 117.9(9) . . ?
C36 N4 C37 122.2(8) . . ?
C36 N4 C39 120.3(8) . . ?
C37 N4 C39 117.5(8) . . ?
C84 N5 C83 121.2(9) . . ?
C84 N5 C86 118.8(9) . . ?
C83 N5 C86 120.0(8) . . ?
C66 C63 C62 120.4(9) . . ?
C66 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C70 N7 C69 119.4(11) . . ?
C70 N7 C72 118.8(13) . . ?
C69 N7 C72 121.7(12) . . ?
C61 N8 C57 118.4(10) . . ?
C61 N8 C56 120.3(9) . . ?
C57 N8 C56 121.2(9) . . ?
O1 C1 O2 126.9(9) . . ?
O1 C1 C2 119.7(7) . . ?
O2 C1 C2 113.4(8) . . ?
C3 C2 C7 118.7(8) . . ?
C3 C2 C1 121.9(7) . . ?
C7 C2 C1 119.3(7) . . ?
C5 C3 C2 120.9(7) . . ?
C5 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C5 C4 C6 119.9(9) . . ?
C5 C4 H4A 120.0 . . ?
C6 C4 H4A 120.0 . . ?
C4 C5 C3 120.1(8) . . ?
C4 C5 C9 120.0(8) . . ?
C3 C5 C9 119.7(7) . . ?
C7 C6 C4 117.9(8) . . ?
C7 C6 C8 120.4(8) . . ?
C4 C6 C8 121.8(8) . . ?
C6 C7 C2 122.5(8) . . ?
C6 C7 H7A 118.7 . . ?
C2 C7 H7A 118.7 . . ?
O3 C8 O4 123.5(9) . . ?
O3 C8 C6 120.3(9) . . ?
O4 C8 C6 116.2(8) . . ?
N1 C9 C5 110.8(7) . . ?
N1 C9 H9A 109.5 . . ?
C5 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C11 118.7(8) . . ?
N1 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
C14 C11 C10 122.0(7) . . ?
C14 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
N1 C12 C13 121.1(8) . . ?
N1 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C14 120.3(8) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C11 C14 C13 117.0(8) . . ?
C11 C14 C15 122.5(7) . . ?
C13 C14 C15 120.5(8) . . ?
C19 C15 C16 120.5(8) . . ?
C19 C15 C14 118.3(7) . . ?
C16 C15 C14 121.1(8) . . ?
C17 C16 C15 119.0(7) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
N2 C17 C16 120.9(7) . . ?
N2 C17 C34 117.7(8) . . ?
C16 C17 C34 121.3(7) . . ?
C19 C18 N2 120.8(8) . . ?
C19 C18 C20 121.3(7) . . ?
N2 C18 C20 118.0(8) . . ?
C18 C19 C15 119.9(7) . . ?
C18 C19 H19A 120.1 . . ?
C15 C19 H19A 120.1 . . ?
C21 C20 C24 117.7(8) . . ?
C21 C20 C18 121.8(7) . . ?
C24 C20 C18 120.5(8) . . ?
C22 C21 C20 119.8(8) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
N3 C22 C21 120.7(9) . . ?
N3 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
N3 C23 C24 120.5(8) . . ?
N3 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C23 C24 C20 120.7(9) . . ?
C23 C24 H24A 119.7 . . ?
C20 C24 H24A 119.7 . . ?
N3 C25 C26 108.9(8) . . ?
N3 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
N3 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C27 C26 C31 118.0(8) . . ?
C27 C26 C25 120.5(9) . . ?
C31 C26 C25 121.5(8) . . ?
C26 C27 C28 121.0(8) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C29 120.1(7) . . ?
C27 C28 C32 119.4(7) . . ?
C29 C28 C32 120.5(7) . . ?
C30 C29 C28 120.5(9) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 119.2(8) . . ?
C29 C30 C33' 107.9(13) . . ?
C31 C30 C33' 132.5(13) . . ?
C29 C30 C33 127.0(14) . . ?
C31 C30 C33 113.8(13) . . ?
C30 C31 C26 121.3(8) . . ?
C30 C31 H31A 119.4 . . ?
C26 C31 H31A 119.4 . . ?
O8 C32 O7 125.6(8) . . ?
O8 C32 C28 119.2(7) . . ?
O7 C32 C28 115.2(8) . . ?
C38 C34 C35 117.4(8) . . ?
C38 C34 C17 119.4(8) . . ?
C35 C34 C17 123.1(8) . . ?
C34 C35 C36 118.7(9) . . ?
C34 C35 H35A 120.7 . . ?
C36 C35 H35A 120.7 . . ?
N4 C36 C35 121.5(8) . . ?
N4 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
N4 C37 C38 118.6(9) . . ?
N4 C37 H37A 120.7 . . ?
C38 C37 H37A 120.7 . . ?
C34 C38 C37 121.4(9) . . ?
C34 C38 H38A 119.3 . . ?
C37 C38 H38A 119.3 . . ?
C40 C39 N4 110.4(6) . . ?
C40 C39 H39A 109.6 . . ?
N4 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
N4 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C45 C40 C41 119.1(8) . . ?
C45 C40 C39 122.8(8) . . ?
C41 C40 C39 118.1(8) . . ?
C40 C41 C42 119.8(7) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C43 C42 C41 119.3(7) . . ?
C43 C42 C46 122.5(7) . . ?
C41 C42 C46 118.1(7) . . ?
C42 C43 C44 120.6(7) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C45 C44 C43 119.7(7) . . ?
C45 C44 C47 121.3(7) . . ?
C43 C44 C47 118.9(7) . . ?
C44 C45 C40 121.5(8) . . ?
C44 C45 H45A 119.2 . . ?
C40 C45 H45A 119.2 . . ?
O10 C46 O9 125.0(8) . . ?
O10 C46 C42 117.1(7) . . ?
O9 C46 C42 117.9(8) . . ?
O12 C47 O11 124.0(8) . . ?
O12 C47 C44 117.0(8) . . ?
O11 C47 C44 118.9(8) . . ?
O14 C48 O13 124.9(8) . . ?
O14 C48 C49 120.1(7) . . ?
O13 C48 C49 114.9(7) . . ?
C50 C49 C54 118.4(7) . . ?
C50 C49 C48 121.9(7) . . ?
C54 C49 C48 119.6(6) . . ?
C51 C50 C49 121.8(8) . . ?
C51 C50 H50A 119.1 . . ?
C49 C50 H50A 119.1 . . ?
C50 C51 C52 118.7(8) . . ?
C50 C51 C55 131.3(12) . . ?
C52 C51 C55 110.0(12) . . ?
C50 C51 C55' 109.8(11) . . ?
C52 C51 C55' 131.5(11) . . ?
C51 C52 C53 122.3(9) . . ?
C51 C52 H52A 118.9 . . ?
C53 C52 H52A 118.9 . . ?
C54 C53 C52 118.5(8) . . ?
C54 C53 C56 121.8(8) . . ?
C52 C53 C56 119.6(9) . . ?
C53 C54 C49 120.3(7) . . ?
C53 C54 H54A 119.9 . . ?
C49 C54 H54A 119.9 . . ?
N8 C56 C53 111.1(8) . . ?
N8 C56 H56A 109.4 . . ?
C53 C56 H56A 109.4 . . ?
N8 C56 H56B 109.4 . . ?
C53 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
N8 C57 C58 121.4(9) . . ?
N8 C57 H57A 119.3 . . ?
C58 C57 H57A 119.3 . . ?
C59 C58 C57 118.3(12) . . ?
C59 C58 H58A 120.9 . . ?
C57 C58 H58A 120.9 . . ?
C58 C59 C60 120.6(11) . . ?
C58 C59 C62 119.4(10) . . ?
C60 C59 C62 120.0(8) . . ?
C61 C60 C59 119.4(8) . . ?
C61 C60 H60A 120.3 . . ?
C59 C60 H60A 120.3 . . ?
N8 C61 C60 121.7(10) . . ?
N8 C61 H61A 119.1 . . ?
C60 C61 H61A 119.1 . . ?
C63 C62 C65 120.8(10) . . ?
C63 C62 C59 120.4(10) . . ?
C65 C62 C59 118.8(9) . . ?
C66 N6 C64 121.6(9) . . ?
C65 C64 N6 117.9(10) . . ?
C65 C64 C81 120.5(8) . . ?
N6 C64 C81 121.7(9) . . ?
C62 C65 C64 119.3(9) . . ?
C62 C65 H65A 120.4 . . ?
C64 C65 H65A 120.4 . . ?
N6 C66 C63 120.0(8) . . ?
N6 C66 C67 120.4(8) . . ?
C63 C66 C67 119.6(8) . . ?
C71 C67 C68 116.2(11) . . ?
C71 C67 C66 121.7(10) . . ?
C68 C67 C66 121.6(9) . . ?
C67 C68 C69 119.4(11) . . ?
C67 C68 H68A 120.3 . . ?
C69 C68 H68A 120.3 . . ?
N7 C69 C68 121.6(11) . . ?
N7 C69 H69A 119.2 . . ?
C68 C69 H69A 119.2 . . ?
N7 C70 C71 118.5(14) . . ?
N7 C70 H70A 120.8 . . ?
C71 C70 H70A 120.8 . . ?
C67 C71 C70 123.3(12) . . ?
C67 C71 H71A 118.4 . . ?
C70 C71 H71A 118.4 . . ?
N7 C72 C73 107.6(11) . . ?
N7 C72 H72A 110.2 . . ?
C73 C72 H72A 110.2 . . ?
N7 C72 H72B 110.2 . . ?
C73 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?
C74 C73 C78 118.0(10) . . ?
C74 C73 C72 124.8(14) . . ?
C78 C73 C72 117.2(12) . . ?
C75 C74 C73 122.6(11) . . ?
C75 C74 H74A 118.7 . . ?
C73 C74 H74A 118.7 . . ?
C74 C75 C76 119.6(9) . . ?
C74 C75 C79 117.9(10) . . ?
C76 C75 C79 122.4(9) . . ?
C75 C76 C77 122.7(10) . . ?
C75 C76 H76A 118.6 . . ?
C77 C76 H76A 118.6 . . ?
C78 C77 C76 117.9(10) . . ?
C78 C77 C80 123.6(12) . . ?
C76 C77 C80 118.4(12) . . ?
C77 C78 C73 119.0(10) . . ?
C77 C78 H78A 120.5 . . ?
C73 C78 H78A 120.5 . . ?
O19 C79 O20 125.8(10) . . ?
O19 C79 C75 117.2(9) . . ?
O20 C79 C75 117.0(11) . . ?
O18 C80 O17 122.4(14) . . ?
O18 C80 C77 121.8(13) . . ?
O17 C80 C77 115.8(12) . . ?
C82 C81 C85 115.0(10) . . ?
C82 C81 C64 122.3(10) . . ?
C85 C81 C64 122.7(9) . . ?
C83 C82 C81 122.5(11) . . ?
C83 C82 H82A 118.8 . . ?
C81 C82 H82A 118.8 . . ?
C82 C83 N5 120.3(9) . . ?
C82 C83 H83A 119.9 . . ?
N5 C83 H83A 119.9 . . ?
N5 C84 C85 119.6(11) . . ?
N5 C84 H84A 120.2 . . ?
C85 C84 H84A 120.2 . . ?
C84 C85 C81 121.3(9) . . ?
C84 C85 H85A 119.4 . . ?
C81 C85 H85A 119.4 . . ?
N5 C86 C87 110.6(7) . . ?
N5 C86 H86A 109.5 . . ?
C87 C86 H86A 109.5 . . ?
N5 C86 H86B 109.5 . . ?
C87 C86 H86B 109.5 . . ?
H86A C86 H86B 108.1 . . ?
C90 C87 C88 118.6(7) . . ?
C90 C87 C86 121.3(8) . . ?
C88 C87 C86 120.1(8) . . ?
C87 C88 C89 119.2(8) . . ?
C87 C88 H88A 120.4 . . ?
C89 C88 H88A 120.4 . . ?
C92 C89 C88 119.2(8) . . ?
C92 C89 C93 121.5(8) . . ?
C88 C89 C93 119.3(8) . . ?
C87 C90 C91 122.2(8) . . ?
C87 C90 H90A 118.9 . . ?
C91 C90 H90A 118.9 . . ?
C92 C91 C90 118.5(8) . . ?
C92 C91 C94 121.8(7) . . ?
C90 C91 C94 119.6(8) . . ?
C89 C92 C91 122.2(8) . . ?
C89 C92 H92A 118.9 . . ?
C91 C92 H92A 118.9 . . ?
O22 C93 O21 122.4(9) . . ?
O22 C93 C89 118.1(9) . . ?
O21 C93 C89 119.4(8) . . ?
O24 C94 O23 125.3(10) . . ?
O24 C94 C91 117.9(8) . . ?
O23 C94 C91 116.7(8) . . ?
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
Zn1 O10 1.963(7) 1_565 ?
Zn1 O13 1.964(6) . ?
Zn1 O6 1.966(12) 1_455 ?
Zn1 O6' 2.00(2) 1_455 ?
Zn1 O4 2.022(6) . ?
Zn2 O7 1.952(6) . ?
Zn2 O19 1.953(7) 1_646 ?
Zn2 O12 2.012(6) 1_565 ?
Zn2 O21 2.036(6) 1_656 ?
Zn3 O17 1.920(8) 1_645 ?
Zn3 O23 1.965(7) . ?
Zn3 O16' 1.974(15) 1_655 ?
Zn3 O2 1.984(7) . ?
Zn3 O16 2.072(15) 1_655 ?
O1 C1 1.193(10) . ?
O2 C1 1.254(11) . ?
O3 C8 1.203(11) . ?
O4 C8 1.262(12) . ?
O7 C32 1.244(10) . ?
O8 C32 1.223(11) . ?
O9 C46 1.247(11) . ?
O10 C46 1.246(10) . ?
O10 Zn1 1.963(7) 1_545 ?
O11 C47 1.255(12) . ?
O12 C47 1.259(10) . ?
O12 Zn2 2.012(6) 1_545 ?
O13 C48 1.275(10) . ?
O14 C48 1.229(10) . ?
C33 O6 1.223(16) . ?
C33 O5 1.23(2) . ?
C33 C30 1.529(17) . ?
C55 O15 1.20(2) . ?
C55 O16 1.24(2) . ?
C55 C51 1.48(2) . ?
O6 Zn1 1.966(12) 1_655 ?
O16 Zn3 2.072(15) 1_455 ?
C33' O6' 1.22(2) . ?
C33' O5' 1.24(3) . ?
C33' C30 1.49(2) . ?
C55' O15' 1.24(2) . ?
C55' O16' 1.25(2) . ?
C55' C51 1.53(2) . ?
O6' Zn1 2.00(2) 1_655 ?
O16' Zn3 1.974(15) 1_455 ?
O17 C80 1.278(15) . ?
O17 Zn3 1.920(8) 1_465 ?
O18 C80 1.243(17) . ?
O19 C79 1.196(13) . ?
O19 Zn2 1.953(7) 1_464 ?
O20 C79 1.231(13) . ?
O21 C93 1.243(11) . ?
O21 Zn2 2.036(6) 1_454 ?
O22 C93 1.239(12) . ?
O23 C94 1.258(12) . ?
O24 C94 1.239(11) . ?
N1 C10 1.328(10) . ?
N1 C12 1.346(12) . ?
N1 C9 1.475(12) . ?
N2 C17 1.334(11) . ?
N2 C18 1.399(10) . ?
N3 C23 1.335(13) . ?
N3 C22 1.355(13) . ?
N3 C25 1.506(13) . ?
N4 C36 1.280(12) . ?
N4 C37 1.317(12) . ?
N4 C39 1.524(11) . ?
N5 C84 1.324(13) . ?
N5 C83 1.356(13) . ?
N5 C86 1.478(13) . ?
C63 C66 1.345(13) . ?
C63 C62 1.366(14) . ?
C63 H63A 0.9300 . ?
N7 C70 1.299(19) . ?
N7 C69 1.347(19) . ?
N7 C72 1.485(16) . ?
N8 C61 1.360(12) . ?
N8 C57 1.373(17) . ?
N8 C56 1.464(15) . ?
C1 C2 1.490(12) . ?
C2 C3 1.380(11) . ?
C2 C7 1.392(12) . ?
C3 C5 1.380(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(13) . ?
C4 C6 1.441(13) . ?
C4 H4A 0.9300 . ?
C5 C9 1.533(12) . ?
C6 C7 1.352(13) . ?
C6 C8 1.507(12) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.408(13) . ?
C10 H10A 0.9300 . ?
C11 C14 1.349(12) . ?
C11 H11A 0.9300 . ?
C12 C13 1.365(15) . ?
C12 H12A 0.9300 . ?
C13 C14 1.388(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.481(13) . ?
C15 C19 1.347(12) . ?
C15 C16 1.380(11) . ?
C16 C17 1.370(12) . ?
C16 H16A 0.9300 . ?
C17 C34 1.506(11) . ?
C18 C19 1.339(12) . ?
C18 C20 1.473(12) . ?
C19 H19A 0.9300 . ?
C20 C21 1.390(13) . ?
C20 C24 1.392(12) . ?
C21 C22 1.361(15) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.354(14) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.510(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.382(11) . ?
C26 C31 1.407(15) . ?
C27 C28 1.382(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.401(12) . ?
C28 C32 1.515(12) . ?
C29 C30 1.358(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.403(16) . ?
C31 H31A 0.9300 . ?
C34 C38 1.358(14) . ?
C34 C35 1.370(13) . ?
C35 C36 1.393(14) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.382(15) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.502(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C45 1.382(12) . ?
C40 C41 1.392(12) . ?
C41 C42 1.421(12) . ?
C41 H41A 0.9300 . ?
C42 C43 1.373(11) . ?
C42 C46 1.508(12) . ?
C43 C44 1.393(11) . ?
C43 H43A 0.9300 . ?
C44 C45 1.372(11) . ?
C44 C47 1.503(12) . ?
C45 H45A 0.9300 . ?
C48 C49 1.489(11) . ?
C49 C50 1.396(11) . ?
C49 C54 1.407(11) . ?
C50 C51 1.365(13) . ?
C50 H50A 0.9300 . ?
C51 C52 1.373(15) . ?
C52 C53 1.390(14) . ?
C52 H52A 0.9300 . ?
C53 C54 1.386(12) . ?
C53 C56 1.504(13) . ?
C54 H54A 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.41(2) . ?
C57 H57A 0.9300 . ?
C58 C59 1.364(14) . ?
C58 H58A 0.9300 . ?
C59 C60 1.386(15) . ?
C59 C62 1.490(16) . ?
C60 C61 1.372(16) . ?
C60 H60A 0.9300 . ?
C61 H61A 0.9300 . ?
C62 C65 1.371(16) . ?
N6 C66 1.343(13) . ?
N6 C64 1.396(13) . ?
C64 C65 1.382(15) . ?
C64 C81 1.456(15) . ?
C65 H65A 0.9300 . ?
C66 C67 1.476(13) . ?
C67 C71 1.332(16) . ?
C67 C68 1.358(15) . ?
C68 C69 1.379(18) . ?
C68 H68A 0.9300 . ?
C69 H69A 0.9300 . ?
C70 C71 1.38(2) . ?
C70 H70A 0.9300 . ?
C71 H71A 0.9300 . ?
C72 C73 1.539(17) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.384(16) . ?
C73 C78 1.446(19) . ?
C74 C75 1.322(16) . ?
C74 H74A 0.9300 . ?
C75 C76 1.349(16) . ?
C75 C79 1.541(11) . ?
C76 C77 1.404(17) . ?
C76 H76A 0.9300 . ?
C77 C78 1.378(18) . ?
C77 C80 1.506(18) . ?
C78 H78A 0.9300 . ?
C81 C82 1.393(13) . ?
C81 C85 1.406(16) . ?
C82 C83 1.315(16) . ?
C82 H82A 0.9300 . ?
C83 H83A 0.9300 . ?
C84 C85 1.362(17) . ?
C84 H84A 0.9300 . ?
C85 H85A 0.9300 . ?
C86 C87 1.529(11) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C90 1.372(13) . ?
C87 C88 1.408(12) . ?
C88 C89 1.413(13) . ?
C88 H88A 0.9300 . ?
C89 C92 1.363(13) . ?
C89 C93 1.509(12) . ?
C90 C91 1.381(12) . ?
C90 H90A 0.9300 . ?
C91 C92 1.367(12) . ?
C91 C94 1.508(13) . ?
C92 H92A 0.9300 . ?
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
O5_a C33_a O6_a Zn1 4(4) . . . 1_655 ?
C30 C33 O6 Zn1 165.7(11) . . . 1_655 ?
O15 C55 O16 Zn3 8(4) . . . 1_455 ?
C51 C55 O16 Zn3 -178(2) . . . 1_455 ?
O5' C33' O6' Zn1 26(4) . . . 1_655 ?
C30 C33' O6' Zn1 -175.3(15) . . . 1_655 ?
O15' C55' O16' Zn3 -13(4) . . . 1_455 ?
C51 C55' O16' Zn3 168.2(17) . . . 1_455 ?
Zn3 O2 C1 O1 8(2) . . . . ?
Zn3 O2 C1 C2 -170.9(8) . . . . ?
O1 C1 C2 C3 -7.7(13) . . . . ?
O2 C1 C2 C3 171.6(10) . . . . ?
O1 C1 C2 C7 170.5(9) . . . . ?
O2 C1 C2 C7 -10.2(13) . . . . ?
C7 C2 C3 C5 0.4(11) . . . . ?
C1 C2 C3 C5 178.6(7) . . . . ?
C6 C4 C5 C3 -0.3(12) . . . . ?
C6 C4 C5 C9 174.8(8) . . . . ?
C2 C3 C5 C4 -0.4(12) . . . . ?
C2 C3 C5 C9 -175.5(7) . . . . ?
C5 C4 C6 C7 1.0(13) . . . . ?
C5 C4 C6 C8 -179.4(8) . . . . ?
C4 C6 C7 C2 -1.0(13) . . . . ?
C8 C6 C7 C2 179.4(8) . . . . ?
C3 C2 C7 C6 0.4(12) . . . . ?
C1 C2 C7 C6 -177.9(8) . . . . ?
Zn1 O4 C8 O3 2.5(11) . . . . ?
Zn1 O4 C8 C6 -178.6(6) . . . . ?
C7 C6 C8 O3 3.7(13) . . . . ?
C4 C6 C8 O3 -175.9(9) . . . . ?
C7 C6 C8 O4 -175.2(8) . . . . ?
C4 C6 C8 O4 5.2(13) . . . . ?
C10 N1 C9 C5 106.7(8) . . . . ?
C12 N1 C9 C5 -69.2(10) . . . . ?
C4 C5 C9 N1 -78.5(10) . . . . ?
C3 C5 C9 N1 96.6(9) . . . . ?
C12 N1 C10 C11 1.0(12) . . . . ?
C9 N1 C10 C11 -174.9(7) . . . . ?
N1 C10 C11 C14 3.7(12) . . . . ?
C10 N1 C12 C13 -3.1(14) . . . . ?
C9 N1 C12 C13 172.9(9) . . . . ?
N1 C12 C13 C14 0.5(16) . . . . ?
C10 C11 C14 C13 -6.1(12) . . . . ?
C10 C11 C14 C15 173.4(7) . . . . ?
C12 C13 C14 C11 4.0(14) . . . . ?
C12 C13 C14 C15 -175.5(9) . . . . ?
C11 C14 C15 C19 -135.2(8) . . . . ?
C13 C14 C15 C19 44.3(11) . . . . ?
C11 C14 C15 C16 41.1(11) . . . . ?
C13 C14 C15 C16 -139.4(9) . . . . ?
C19 C15 C16 C17 -1.6(11) . . . . ?
C14 C15 C16 C17 -177.9(7) . . . . ?
C18 N2 C17 C16 -2.5(11) . . . . ?
C18 N2 C17 C34 179.1(7) . . . . ?
C15 C16 C17 N2 3.1(12) . . . . ?
C15 C16 C17 C34 -178.5(7) . . . . ?
C17 N2 C18 C19 0.4(11) . . . . ?
C17 N2 C18 C20 -179.8(7) . . . . ?
N2 C18 C19 C15 1.1(12) . . . . ?
C20 C18 C19 C15 -178.7(7) . . . . ?
C16 C15 C19 C18 -0.5(12) . . . . ?
C14 C15 C19 C18 175.9(7) . . . . ?
C19 C18 C20 C21 144.3(8) . . . . ?
N2 C18 C20 C21 -35.4(11) . . . . ?
C19 C18 C20 C24 -34.8(11) . . . . ?
N2 C18 C20 C24 145.4(8) . . . . ?
C24 C20 C21 C22 -1.4(12) . . . . ?
C18 C20 C21 C22 179.3(8) . . . . ?
C23 N3 C22 C21 1.2(14) . . . . ?
C25 N3 C22 C21 177.3(8) . . . . ?
C20 C21 C22 N3 -0.1(14) . . . . ?
C22 N3 C23 C24 -0.6(15) . . . . ?
C25 N3 C23 C24 -176.6(9) . . . . ?
N3 C23 C24 C20 -1.1(15) . . . . ?
C21 C20 C24 C23 2.0(13) . . . . ?
C18 C20 C24 C23 -178.7(9) . . . . ?
C23 N3 C25 C26 80.1(11) . . . . ?
C22 N3 C25 C26 -96.1(11) . . . . ?
N3 C25 C26 C27 86.8(12) . . . . ?
N3 C25 C26 C31 -89.1(11) . . . . ?
C31 C26 C27 C28 -0.1(13) . . . . ?
C25 C26 C27 C28 -176.2(8) . . . . ?
C26 C27 C28 C29 0.7(13) . . . . ?
C26 C27 C28 C32 178.5(8) . . . . ?
C27 C28 C29 C30 -0.8(13) . . . . ?
C32 C28 C29 C30 -178.5(8) . . . . ?
C28 C29 C30 C31 0.1(14) . . . . ?
C28 C29 C30 C33' -173.2(14) . . . . ?
C28 C29 C30 C33 177.0(10) . . . . ?
O6' C33' C30 C29 146(2) . . . . ?
O5' C33' C30 C29 -56(3) . . . . ?
O6' C33' C30 C31 -26(3) . . . . ?
O5' C33' C30 C31 132(3) . . . . ?
O6' C33' C30 C33 -56(4) . . . . ?
O5' C33' C30 C33 101(6) . . . . ?
O6 C33 C30 C29 75(3) . . . . ?
O5 C33 C30 C29 -122(3) . . . . ?
O6 C33 C30 C31 -108(2) . . . . ?
O5 C33 C30 C31 55(3) . . . . ?
O6 C33 C30 C33' 48(4) . . . . ?
O5 C33 C30 C33' -149(6) . . . . ?
C29 C30 C31 C26 0.5(14) . . . . ?
C33' C30 C31 C26 171.9(16) . . . . ?
C33 C30 C31 C26 -176.8(10) . . . . ?
C27 C26 C31 C30 -0.6(13) . . . . ?
C25 C26 C31 C30 175.5(9) . . . . ?
Zn2 O7 C32 O8 -18.9(12) . . . . ?
Zn2 O7 C32 C28 160.9(6) . . . . ?
C27 C28 C32 O8 -18.1(12) . . . . ?
C29 C28 C32 O8 159.7(9) . . . . ?
C27 C28 C32 O7 162.1(8) . . . . ?
C29 C28 C32 O7 -20.1(12) . . . . ?
N2 C17 C34 C38 -6.9(13) . . . . ?
C16 C17 C34 C38 174.6(10) . . . . ?
N2 C17 C34 C35 168.8(8) . . . . ?
C16 C17 C34 C35 -9.6(13) . . . . ?
C38 C34 C35 C36 -2.9(15) . . . . ?
C17 C34 C35 C36 -178.7(9) . . . . ?
C37 N4 C36 C35 -2.1(16) . . . . ?
C39 N4 C36 C35 -179.0(9) . . . . ?
C34 C35 C36 N4 1.6(16) . . . . ?
C36 N4 C37 C38 3.8(18) . . . . ?
C39 N4 C37 C38 -179.2(11) . . . . ?
C35 C34 C38 C37 4.7(19) . . . . ?
C17 C34 C38 C37 -179.3(12) . . . . ?
N4 C37 C38 C34 -5(2) . . . . ?
C36 N4 C39 C40 100.2(10) . . . . ?
C37 N4 C39 C40 -76.8(11) . . . . ?
N4 C39 C40 C45 92.3(10) . . . . ?
N4 C39 C40 C41 -86.6(9) . . . . ?
C45 C40 C41 C42 -0.3(11) . . . . ?
C39 C40 C41 C42 178.6(7) . . . . ?
C40 C41 C42 C43 -1.0(11) . . . . ?
C40 C41 C42 C46 174.5(7) . . . . ?
C41 C42 C43 C44 1.3(11) . . . . ?
C46 C42 C43 C44 -174.0(7) . . . . ?
C42 C43 C44 C45 -0.5(11) . . . . ?
C42 C43 C44 C47 175.8(8) . . . . ?
C43 C44 C45 C40 -0.8(11) . . . . ?
C47 C44 C45 C40 -177.0(7) . . . . ?
C41 C40 C45 C44 1.2(11) . . . . ?
C39 C40 C45 C44 -177.7(7) . . . . ?
Zn1 O10 C46 O9 13.0(13) 1_545 . . . ?
Zn1 O10 C46 C42 -168.5(5) 1_545 . . . ?
C43 C42 C46 O10 -174.1(8) . . . . ?
C41 C42 C46 O10 10.6(11) . . . . ?
C43 C42 C46 O9 4.5(12) . . . . ?
C41 C42 C46 O9 -170.8(8) . . . . ?
Zn2 O12 C47 O11 -24.4(15) 1_545 . . . ?
Zn2 O12 C47 C44 158.2(6) 1_545 . . . ?
C45 C44 C47 O12 12.4(13) . . . . ?
C43 C44 C47 O12 -163.8(8) . . . . ?
C45 C44 C47 O11 -165.2(10) . . . . ?
C43 C44 C47 O11 18.6(14) . . . . ?
Zn1 O13 C48 O14 5.6(12) . . . . ?
Zn1 O13 C48 C49 -172.0(5) . . . . ?
O14 C48 C49 C50 -158.3(9) . . . . ?
O13 C48 C49 C50 19.3(11) . . . . ?
O14 C48 C49 C54 21.5(12) . . . . ?
O13 C48 C49 C54 -160.8(7) . . . . ?
C54 C49 C50 C51 -2.2(13) . . . . ?
C48 C49 C50 C51 177.7(8) . . . . ?
C49 C50 C51 C52 0.4(14) . . . . ?
C49 C50 C51 C55 178(2) . . . . ?
C49 C50 C51 C55' -178.2(16) . . . . ?
O15 C55 C51 C50 143(3) . . . . ?
O16 C55 C51 C50 -31(4) . . . . ?
O15 C55 C51 C52 -39(4) . . . . ?
O16 C55 C51 C52 147(2) . . . . ?
O15 C55 C51 C55' 133(10) . . . . ?
O16 C55 C51 C55' -41(5) . . . . ?
O15' C55' C51 C50 21(4) . . . . ?
O16' C55' C51 C50 -160(2) . . . . ?
O15' C55' C51 C52 -157(3) . . . . ?
O16' C55' C51 C52 22(4) . . . . ?
O15' C55' C51 C55 -167(10) . . . . ?
O16' C55' C51 C55 12(5) . . . . ?
C50 C51 C52 C53 2.3(15) . . . . ?
C55 C51 C52 C53 -175.6(17) . . . . ?
C55' C51 C52 C53 -179(2) . . . . ?
C51 C52 C53 C54 -3.0(15) . . . . ?
C51 C52 C53 C56 176.0(10) . . . . ?
C52 C53 C54 C49 1.1(13) . . . . ?
C56 C53 C54 C49 -177.8(9) . . . . ?
C50 C49 C54 C53 1.3(12) . . . . ?
C48 C49 C54 C53 -178.5(8) . . . . ?
C61 N8 C56 C53 111.0(10) . . . . ?
C57 N8 C56 C53 -67.8(13) . . . . ?
C54 C53 C56 N8 100.2(11) . . . . ?
C52 C53 C56 N8 -78.8(13) . . . . ?
C61 N8 C57 C58 -4.4(16) . . . . ?
C56 N8 C57 C58 174.4(11) . . . . ?
N8 C57 C58 C59 3.7(18) . . . . ?
C57 C58 C59 C60 0.0(16) . . . . ?
C57 C58 C59 C62 -178.7(10) . . . . ?
C58 C59 C60 C61 -2.8(14) . . . . ?
C62 C59 C60 C61 175.9(8) . . . . ?
C57 N8 C61 C60 1.4(14) . . . . ?
C56 N8 C61 C60 -177.4(9) . . . . ?
C59 C60 C61 N8 2.1(14) . . . . ?
C66 C63 C62 C65 1.5(13) . . . . ?
C66 C63 C62 C59 -178.3(8) . . . . ?
C58 C59 C62 C63 -144.2(10) . . . . ?
C60 C59 C62 C63 37.1(12) . . . . ?
C58 C59 C62 C65 36.0(13) . . . . ?
C60 C59 C62 C65 -142.8(9) . . . . ?
C66 N6 C64 C65 -1.3(13) . . . . ?
C66 N6 C64 C81 178.4(8) . . . . ?
C63 C62 C65 C64 -1.9(14) . . . . ?
C59 C62 C65 C64 178.0(8) . . . . ?
N6 C64 C65 C62 1.8(13) . . . . ?
C81 C64 C65 C62 -177.9(8) . . . . ?
C64 N6 C66 C63 1.0(13) . . . . ?
C64 N6 C66 C67 180.0(8) . . . . ?
C62 C63 C66 N6 -1.0(13) . . . . ?
C62 C63 C66 C67 180.0(8) . . . . ?
N6 C66 C67 C71 161.7(15) . . . . ?
C63 C66 C67 C71 -19.3(18) . . . . ?
N6 C66 C67 C68 -9.8(15) . . . . ?
C63 C66 C67 C68 169.2(11) . . . . ?
C71 C67 C68 C69 7(2) . . . . ?
C66 C67 C68 C69 179.1(12) . . . . ?
C70 N7 C69 C68 1(3) . . . . ?
C72 N7 C69 C68 -176.0(14) . . . . ?
C67 C68 C69 N7 0(2) . . . . ?
C69 N7 C70 C71 -7(3) . . . . ?
C72 N7 C70 C71 169.2(19) . . . . ?
C68 C67 C71 C70 -15(3) . . . . ?
C66 C67 C71 C70 173(2) . . . . ?
N7 C70 C71 C67 15(4) . . . . ?
C70 N7 C72 C73 118.2(19) . . . . ?
C69 N7 C72 C73 -65.2(19) . . . . ?
N7 C72 C73 C74 91.6(16) . . . . ?
N7 C72 C73 C78 -90.5(15) . . . . ?
C78 C73 C74 C75 3.1(16) . . . . ?
C72 C73 C74 C75 -179.0(11) . . . . ?
C73 C74 C75 C76 0.5(17) . . . . ?
C73 C74 C75 C79 179.6(10) . . . . ?
C74 C75 C76 C77 -4.1(16) . . . . ?
C79 C75 C76 C77 176.8(9) . . . . ?
C75 C76 C77 C78 3.8(16) . . . . ?
C75 C76 C77 C80 -176.2(11) . . . . ?
C76 C77 C78 C73 -0.1(16) . . . . ?
C80 C77 C78 C73 -180.0(11) . . . . ?
C74 C73 C78 C77 -3.2(16) . . . . ?
C72 C73 C78 C77 178.7(10) . . . . ?
Zn2 O19 C79 O20 0.4(15) 1_464 . . . ?
Zn2 O19 C79 C75 -176.2(7) 1_464 . . . ?
C74 C75 C79 O19 -156.5(10) . . . . ?
C76 C75 C79 O19 22.6(15) . . . . ?
C74 C75 C79 O20 26.5(15) . . . . ?
C76 C75 C79 O20 -154.3(11) . . . . ?
Zn3 O17 C80 O18 24(2) 1_465 . . . ?
Zn3 O17 C80 C77 -154.7(8) 1_465 . . . ?
C78 C77 C80 O18 176.3(14) . . . . ?
C76 C77 C80 O18 -3.6(19) . . . . ?
C78 C77 C80 O17 -4.9(18) . . . . ?
C76 C77 C80 O17 175.2(10) . . . . ?
C65 C64 C81 C82 -38.8(12) . . . . ?
N6 C64 C81 C82 141.4(9) . . . . ?
C65 C64 C81 C85 142.0(10) . . . . ?
N6 C64 C81 C85 -37.7(13) . . . . ?
C85 C81 C82 C83 -1.3(13) . . . . ?
C64 C81 C82 C83 179.4(8) . . . . ?
C81 C82 C83 N5 -1.6(14) . . . . ?
C84 N5 C83 C82 1.7(13) . . . . ?
C86 N5 C83 C82 -176.3(8) . . . . ?
C83 N5 C84 C85 1.3(15) . . . . ?
C86 N5 C84 C85 179.4(9) . . . . ?
N5 C84 C85 C81 -4.4(16) . . . . ?
C82 C81 C85 C84 4.4(15) . . . . ?
C64 C81 C85 C84 -176.4(9) . . . . ?
C84 N5 C86 C87 -107.7(10) . . . . ?
C83 N5 C86 C87 70.4(10) . . . . ?
N5 C86 C87 C90 -93.0(10) . . . . ?
N5 C86 C87 C88 83.7(11) . . . . ?
C90 C87 C88 C89 0.2(12) . . . . ?
C86 C87 C88 C89 -176.7(8) . . . . ?
C87 C88 C89 C92 -0.1(12) . . . . ?
C87 C88 C89 C93 -179.6(8) . . . . ?
C88 C87 C90 C91 1.2(13) . . . . ?
C86 C87 C90 C91 178.0(8) . . . . ?
C87 C90 C91 C92 -2.6(12) . . . . ?
C87 C90 C91 C94 175.7(8) . . . . ?
C88 C89 C92 C91 -1.5(13) . . . . ?
C93 C89 C92 C91 178.1(8) . . . . ?
C90 C91 C92 C89 2.8(12) . . . . ?
C94 C91 C92 C89 -175.5(8) . . . . ?
Zn2 O21 C93 O22 2.8(11) 1_454 . . . ?
Zn2 O21 C93 C89 -179.0(6) 1_454 . . . ?
C92 C89 C93 O22 -16.4(13) . . . . ?
C88 C89 C93 O22 163.1(9) . . . . ?
C92 C89 C93 O21 165.3(8) . . . . ?
C88 C89 C93 O21 -15.2(12) . . . . ?
Zn3 O23 C94 O24 -10.3(13) . . . . ?
Zn3 O23 C94 C91 166.3(6) . . . . ?
C92 C91 C94 O24 155.4(8) . . . . ?
C90 C91 C94 O24 -22.8(12) . . . . ?
C92 C91 C94 O23 -21.5(12) . . . . ?
C90 C91 C94 O23 160.2(8) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.423 1.000 1425 340 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-3 0 1 10.559
3 2 4 16.323
-3 1 5 13.331
2 4 5 17.333
-2 1 6 13.162
