#------------------------------------------------------------------------------
#$Date: 2019-11-25 14:24:20 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130695.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_4130695
loop_
_publ_author_name
'Yoshioka, Shota'
'Inokuma, Yasuhide'
'Duplan, Vincent'
'Dubey, Ritesh'
'Fujita, Makoto'
_publ_section_title
;
 X-ray Structure Analysis of Ozonides by the Crystalline Sponge Method.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10140
_journal_page_last               10142
_journal_paper_doi               10.1021/jacs.6b05817
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C65.71 H62.97 I6.03 N12 O4.1 Zn3'
_chemical_formula_weight         2047.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.487(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.0615(11)
_cell_length_b                   14.9665(3)
_cell_length_c                   30.3099(7)
_cell_measurement_reflns_used    17751
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.2270
_cell_measurement_theta_min      1.9970
_cell_volume                     15586.5(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34821
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.684
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
   implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       Block
_exptl_crystal_F_000             7868
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         13432
_refine_ls_number_restraints     1133
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0553
_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)+(0.0775P)²+150.2299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10216
_reflns_number_total             13432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05817_si_003.cif
_cod_data_source_block           vd1-13
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C65.71 H62.97 I6.03 N12 O4.10 Zn3'
_cod_database_code               4130695
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.3059(3) 0.5762(5) 0.3650(3) 0.062(3) Uani 1 1 d . . . . .
H1 H 0.3092 0.6390 0.3631 0.075 Uiso 1 1 calc R U . . .
C2 C 0.2770(3) 0.5364(5) 0.3350(3) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.2612 0.5709 0.3120 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2706(2) 0.4446(5) 0.3378(3) 0.0417(17) Uani 1 1 d . . . . .
C4 C 0.2950(3) 0.3989(5) 0.3713(3) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.2924 0.3361 0.3742 0.075 Uiso 1 1 calc R U . . .
C5 C 0.3234(3) 0.4449(6) 0.4007(3) 0.073(3) Uani 1 1 d . . . . .
H5 H 0.3390 0.4129 0.4248 0.087 Uiso 1 1 calc R U . . .
C6 C 0.2395(2) 0.4008(5) 0.3059(2) 0.0413(17) Uani 1 1 d . . . . .
C7 C 0.1902(2) 0.4097(4) 0.2458(2) 0.0360(16) Uani 1 1 d . . . . .
C8 C 0.2044(2) 0.2782(5) 0.2812(3) 0.0411(17) Uani 1 1 d . . . . .
C9 C 0.1512(2) 0.5921(5) 0.1639(3) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.1575 0.6518 0.1574 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1747(2) 0.5491(5) 0.2000(3) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.1958 0.5795 0.2186 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1666(2) 0.4603(4) 0.2082(2) 0.0382(16) Uani 1 1 d . . . . .
C12 C 0.1362(3) 0.4207(5) 0.1798(3) 0.078(4) Uani 1 1 d . . . . .
H12 H 0.1307 0.3592 0.1831 0.094 Uiso 1 1 calc R U . . .
C13 C 0.1140(3) 0.4695(6) 0.1469(3) 0.081(4) Uani 1 1 d . . . . .
H13 H 0.0921 0.4415 0.1286 0.097 Uiso 1 1 calc R U . . .
C14 C 0.1635(3) 0.0517(6) 0.2493(3) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.1427 0.0273 0.2277 0.081 Uiso 1 1 calc R U . . .
C15 C 0.1688(3) 0.1426(5) 0.2497(3) 0.066(3) Uani 1 1 d . . . . .
H15 H 0.1528 0.1792 0.2280 0.079 Uiso 1 1 calc R U . . .
C16 C 0.1974(2) 0.1796(5) 0.2816(3) 0.0465(19) Uani 1 1 d . . . . .
C17 C 0.2204(3) 0.1232(5) 0.3110(4) 0.072(3) Uani 1 1 d . . . . .
H17 H 0.2407 0.1459 0.3338 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2135(3) 0.0330(6) 0.3070(4) 0.079(3) Uani 1 1 d . . . . .
H18 H 0.2300 -0.0057 0.3271 0.095 Uiso 1 1 calc R U . . .
C19 C 0.4338(3) 0.4995(8) 0.4096(4) 0.085(3) Uani 1 1 d . . . . .
H19 H 0.4222 0.5301 0.3828 0.102 Uiso 1 1 calc R U . . .
C20 C 0.4649(3) 0.4466(8) 0.4090(3) 0.081(3) Uani 1 1 d . . . . .
H20 H 0.4747 0.4420 0.3821 0.097 Uiso 1 1 calc R U . . .
C21 C 0.4825(2) 0.3998(5) 0.4458(3) 0.047(2) Uani 1 1 d . . . . .
C22 C 0.4660(2) 0.4080(5) 0.4841(3) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.4764 0.3752 0.5106 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4350(2) 0.4636(5) 0.4830(3) 0.057(2) Uani 1 1 d . . . . .
H23 H 0.4244 0.4693 0.5093 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5151(2) 0.3385(5) 0.4447(3) 0.0428(18) Uani 1 1 d . . . . .
C25 C 0.5649(2) 0.2966(5) 0.4121(2) 0.0444(18) Uani 1 1 d . . . . .
C26 C 0.5474(2) 0.2132(5) 0.4666(2) 0.0414(18) Uani 1 1 d . . . . .
C27 C 0.6054(3) 0.3831(7) 0.3149(3) 0.070(3) Uani 1 1 d . . . . .
H27 H 0.5976 0.4215 0.2898 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5802(3) 0.3706(7) 0.3445(3) 0.067(3) Uani 1 1 d . . . . .
H28 H 0.5562 0.4022 0.3403 0.081 Uiso 1 1 calc R U . . .
C29 C 0.5904(3) 0.3116(5) 0.3804(3) 0.049(2) Uani 1 1 d . . . . .
C30 C 0.6259(3) 0.2712(6) 0.3856(3) 0.061(2) Uani 1 1 d . . . . .
H30 H 0.6341 0.2309 0.4099 0.073 Uiso 1 1 calc R U . . .
C31 C 0.6499(3) 0.2890(6) 0.3555(3) 0.064(2) Uani 1 1 d . . . . .
H31 H 0.6747 0.2612 0.3599 0.076 Uiso 1 1 calc R U . . .
C32 C 0.5850(3) -0.0069(6) 0.5162(3) 0.061(2) Uani 1 1 d . . . . .
H32 H 0.6047 -0.0485 0.5131 0.073 Uiso 1 1 calc R U . . .
C33 C 0.5803(3) 0.0683(6) 0.4891(3) 0.060(2) Uani 1 1 d . . . . .
H33 H 0.5960 0.0773 0.4672 0.072 Uiso 1 1 calc R U . . .
C34 C 0.5526(2) 0.1292(5) 0.4945(2) 0.0410(18) Uani 1 1 d . . . . .
C35 C 0.5289(2) 0.1109(5) 0.5240(2) 0.0384(17) Uani 1 1 d . . . . .
H35 H 0.5084 0.1505 0.5271 0.046 Uiso 1 1 calc R U . . .
C36 C 0.5352(2) 0.0337(5) 0.5494(2) 0.0398(17) Uani 1 1 d . . . . .
H36 H 0.5187 0.0212 0.5700 0.048 Uiso 1 1 calc R U . . .
C37 C 0.1210(5) 0.5380(13) 0.3421(5) 0.100(5) Uani 0.656(8) 1 d D U P A 1
C38 C 0.1393(4) 0.5704(11) 0.3095(6) 0.085(4) Uani 0.656(8) 1 d D U P A 1
H38 H 0.1663 0.5593 0.3112 0.103 Uiso 0.656(8) 1 calc R U P A 1
C39 C 0.1185(5) 0.6192(12) 0.2743(6) 0.099(5) Uani 0.656(8) 1 d D U P A 1
H39 H 0.1310 0.6394 0.2510 0.118 Uiso 0.656(8) 1 calc R U P A 1
C40 C 0.0803(5) 0.6389(12) 0.2723(6) 0.100(5) Uani 0.656(8) 1 d D U P A 1
H40 H 0.0666 0.6752 0.2487 0.120 Uiso 0.656(8) 1 calc R U P A 1
C41 C 0.0618(5) 0.6055(14) 0.3048(6) 0.104(5) Uani 0.656(8) 1 d D U P A 1
H41 H 0.0352 0.6195 0.3036 0.125 Uiso 0.656(8) 1 calc R U P A 1
C42 C 0.0813(5) 0.5523(15) 0.3389(6) 0.107(6) Uani 0.656(8) 1 d D U P A 1
H42 H 0.0679 0.5258 0.3599 0.129 Uiso 0.656(8) 1 calc R U P A 1
C43 C 0.1388(6) 0.4760(17) 0.3755(7) 0.145(6) Uani 0.656(8) 1 d D U P A 1
H43 H 0.1234 0.4193 0.3726 0.174 Uiso 0.656(8) 1 calc R U P A 1
C44 C 0.2016(6) 0.4667(17) 0.4187(6) 0.150(7) Uani 0.656(8) 1 d D U P A 1
H44 H 0.2154 0.5255 0.4207 0.180 Uiso 0.656(8) 1 calc R U P A 1
O1 O 0.1394(6) 0.5121(17) 0.4154(6) 0.190(8) Uani 0.656(8) 1 d D U P A 1
O2 O 0.1730(6) 0.4714(19) 0.4430(6) 0.195(8) Uani 0.656(8) 1 d D U P A 1
O3 O 0.1792(4) 0.4563(11) 0.3747(4) 0.117(5) Uani 0.656(8) 1 d D U P A 1
C45 C 0.2297(5) 0.3971(14) 0.4335(7) 0.145(8) Uani 0.656(8) 1 d D U P A 1
C46 C 0.2205(5) 0.3100(15) 0.4237(7) 0.168(9) Uani 0.656(8) 1 d D U P A 1
H46 H 0.1972 0.2965 0.4028 0.202 Uiso 0.656(8) 1 calc R U P A 1
C47 C 0.2434(7) 0.2422(14) 0.4428(9) 0.187(10) Uani 0.656(8) 1 d D U P A 1
H47 H 0.2347 0.1820 0.4391 0.224 Uiso 0.656(8) 1 calc R U P A 1
C48 C 0.2796(6) 0.2623(15) 0.4674(9) 0.167(9) Uani 0.656(8) 1 d D U P A 1
H48 H 0.2995 0.2185 0.4734 0.200 Uiso 0.656(8) 1 calc R U P A 1
C49 C 0.2857(7) 0.3472(15) 0.4830(9) 0.178(10) Uani 0.656(8) 1 d D U P A 1
H49 H 0.3067 0.3588 0.5074 0.213 Uiso 0.656(8) 1 calc R U P A 1
C50 C 0.2629(6) 0.4154(14) 0.4648(8) 0.167(9) Uani 0.656(8) 1 d D U P A 1
H50 H 0.2697 0.4753 0.4734 0.201 Uiso 0.656(8) 1 calc R U P A 1
C90D C 0.1410(17) 0.473(4) 0.347(2) 0.26(2) Uani 0.344(8) 1 d D U P A 2
H1D H 0.1576 0.4357 0.3701 0.313 Uiso 0.344(8) 1 calc R U P A 2
H2D H 0.1349 0.4374 0.3186 0.313 Uiso 0.344(8) 1 calc R U P A 2
C91D C 0.1623(14) 0.558(5) 0.339(2) 0.27(2) Uani 0.344(8) 1 d D U P A 2
H3D H 0.1880 0.5441 0.3318 0.322 Uiso 0.344(8) 1 calc R U P A 2
H4D H 0.1665 0.5963 0.3663 0.322 Uiso 0.344(8) 1 calc R U P A 2
C92D C 0.137(2) 0.607(5) 0.299(3) 0.27(2) Uani 0.344(8) 1 d D U P A 2
H5D H 0.1308 0.6679 0.3088 0.328 Uiso 0.344(8) 1 calc R U P A 2
H6D H 0.1510 0.6128 0.2744 0.328 Uiso 0.344(8) 1 calc R U P A 2
C93D C 0.0983(19) 0.558(6) 0.2819(17) 0.28(2) Uani 0.344(8) 1 d D U P A 2
H7D H 0.1038 0.5004 0.2682 0.330 Uiso 0.344(8) 1 calc R U P A 2
H8D H 0.0817 0.5943 0.2583 0.330 Uiso 0.344(8) 1 calc R U P A 2
C94D C 0.0758(14) 0.539(6) 0.320(3) 0.27(2) Uani 0.344(8) 1 d D U P A 2
H9D H 0.0647 0.5960 0.3289 0.326 Uiso 0.344(8) 1 calc R U P A 2
H10D H 0.0540 0.4979 0.3093 0.326 Uiso 0.344(8) 1 calc R U P A 2
C95D C 0.1025(17) 0.498(5) 0.362(2) 0.26(2) Uani 0.344(8) 1 d D U P A 2
H11D H 0.0902 0.4446 0.3728 0.306 Uiso 0.344(8) 1 calc R U P A 2
H12D H 0.1077 0.5420 0.3873 0.306 Uiso 0.344(8) 1 calc R U P A 2
C51 C 0.4546(7) 0.7431(13) 0.3114(8) 0.146(7) Uani 0.711(8) 1 d D U P B -1
C52 C 0.4746(6) 0.8040(13) 0.3409(7) 0.130(6) Uani 0.711(8) 1 d D U P B -1
H52 H 0.4836 0.7905 0.3718 0.156 Uiso 0.711(8) 1 calc R U P B -1
C53 C 0.4809(7) 0.8858(13) 0.3230(7) 0.131(7) Uani 0.711(8) 1 d D U P B -1
H53 H 0.5003 0.9243 0.3392 0.157 Uiso 0.711(8) 1 calc R U P B -1
C54 C 0.4598(7) 0.9130(15) 0.2825(7) 0.144(7) Uani 0.711(8) 1 d D U P B -1
H54 H 0.4589 0.9742 0.2740 0.172 Uiso 0.711(8) 1 calc R U P B -1
C55 C 0.4398(9) 0.8489(16) 0.2540(8) 0.177(9) Uani 0.711(8) 1 d D U P B -1
H55 H 0.4282 0.8642 0.2240 0.213 Uiso 0.711(8) 1 calc R U P B -1
C56 C 0.4367(7) 0.7634(15) 0.2690(8) 0.149(7) Uani 0.711(8) 1 d D U P B -1
H56 H 0.4222 0.7195 0.2500 0.179 Uiso 0.711(8) 1 calc R U P B -1
C57 C 0.4512(9) 0.6551(16) 0.3263(9) 0.212(9) Uani 0.711(8) 1 d D U P B -1
H57 H 0.4534 0.6522 0.3597 0.255 Uiso 0.711(8) 1 calc R U P B -1
C58 C 0.4586(9) 0.5213(18) 0.2904(12) 0.249(10) Uani 0.711(8) 1 d D U P B -1
H58 H 0.4498 0.4867 0.3148 0.299 Uiso 0.711(8) 1 calc R U P B -1
C59 C 0.4819(9) 0.4633(12) 0.2701(11) 0.141(7) Uani 0.711(8) 1 d D U P B -1
C60 C 0.4779(9) 0.3731(12) 0.2775(9) 0.125(7) Uani 0.711(8) 1 d D U P B -1
H60 H 0.4622 0.3558 0.2982 0.150 Uiso 0.711(8) 1 calc R U P B -1
C61 C 0.495(2) 0.3072(17) 0.257(2) 0.126(9) Uani 0.355(4) 1 d D U P B -1
H61 H 0.4898 0.2457 0.2617 0.151 Uiso 0.355(4) 1 calc R U P B -1
C62 C 0.5191(18) 0.334(2) 0.2302(18) 0.128(10) Uani 0.355(4) 1 d D U P B -1
H62 H 0.5326 0.2921 0.2156 0.154 Uiso 0.355(4) 1 calc R U P B -1
C63 C 0.5239(14) 0.4240(19) 0.2243(15) 0.126(10) Uani 0.355(4) 1 d D U P B -1
H63 H 0.5418 0.4408 0.2061 0.151 Uiso 0.355(4) 1 calc R U P B -1
C64 C 0.5054(16) 0.4926(18) 0.2422(18) 0.117(8) Uani 0.355(4) 1 d D U P B -1
H64 H 0.5087 0.5539 0.2358 0.141 Uiso 0.355(4) 1 calc R U P B -1
O4 O 0.4176(7) 0.6213(16) 0.3043(9) 0.233(9) Uani 0.711(8) 1 d D U P B -1
O5 O 0.4277(8) 0.568(2) 0.2688(9) 0.269(10) Uani 0.711(8) 1 d D U P B -1
O6 O 0.4794(7) 0.5980(18) 0.3112(11) 0.275(10) Uani 0.711(8) 1 d D U P B -1
C90A C 0.1205(6) 0.215(2) 0.4189(7) 0.152(8) Uani 0.656(8) 1 d D U P . .
H1A H 0.1311 0.1644 0.4387 0.183 Uiso 0.656(8) 1 calc R U P . .
H2A H 0.1324 0.2706 0.4328 0.183 Uiso 0.656(8) 1 calc R U P . .
C91A C 0.0767(5) 0.2190(15) 0.4152(6) 0.117(6) Uani 0.656(8) 1 d D U P . .
H3A H 0.0705 0.2278 0.4454 0.140 Uiso 0.656(8) 1 calc R U P . .
H4A H 0.0657 0.2698 0.3958 0.140 Uiso 0.656(8) 1 calc R U P . .
C92A C 0.0592(6) 0.1326(15) 0.3952(6) 0.122(6) Uani 0.656(8) 1 d D U P . .
H5A H 0.0306 0.1348 0.3918 0.147 Uiso 0.656(8) 1 calc R U P . .
H6A H 0.0691 0.0825 0.4156 0.147 Uiso 0.656(8) 1 calc R U P . .
C93A C 0.0696(6) 0.1170(17) 0.3493(6) 0.121(6) Uani 0.656(8) 1 d D U P . .
H7A H 0.0581 0.0602 0.3363 0.145 Uiso 0.656(8) 1 calc R U P . .
H8A H 0.0592 0.1662 0.3285 0.145 Uiso 0.656(8) 1 calc R U P . .
C94A C 0.1135(6) 0.1132(18) 0.3554(8) 0.148(7) Uani 0.656(8) 1 d D U P . .
H9A H 0.1208 0.0994 0.3262 0.178 Uiso 0.656(8) 1 calc R U P . .
H10A H 0.1238 0.0650 0.3768 0.178 Uiso 0.656(8) 1 calc R U P . .
C95A C 0.1313(7) 0.2024(18) 0.3730(7) 0.149(8) Uani 0.656(8) 1 d D U P . .
H11A H 0.1599 0.2012 0.3760 0.178 Uiso 0.656(8) 1 calc R U P . .
H12A H 0.1206 0.2516 0.3524 0.178 Uiso 0.656(8) 1 calc R U P . .
C90B C 0.1848(7) 0.629(2) 0.5336(13) 0.200(12) Uani 0.638(17) 1 d D U P C 1
H1B H 0.1721 0.6820 0.5437 0.240 Uiso 0.638(17) 1 calc R U P C 1
H2B H 0.1672 0.6047 0.5066 0.240 Uiso 0.638(17) 1 calc R U P C 1
C91B C 0.2228(8) 0.658(2) 0.5205(10) 0.185(11) Uani 0.638(17) 1 d D U P C 1
H3B H 0.2305 0.6142 0.4993 0.222 Uiso 0.638(17) 1 calc R U P C 1
H4B H 0.2196 0.7171 0.5057 0.222 Uiso 0.638(17) 1 calc R U P C 1
C92B C 0.2536(8) 0.6624(18) 0.5635(11) 0.174(10) Uani 0.638(17) 1 d D U P C 1
H5B H 0.2780 0.6875 0.5568 0.209 Uiso 0.638(17) 1 calc R U P C 1
H6B H 0.2446 0.7023 0.5854 0.209 Uiso 0.638(17) 1 calc R U P C 1
C93B C 0.2614(7) 0.5698(18) 0.5836(9) 0.151(9) Uani 0.638(17) 1 d D U P C 1
H7B H 0.2825 0.5419 0.5711 0.181 Uiso 0.638(17) 1 calc R U P C 1
H8B H 0.2708 0.5759 0.6165 0.181 Uiso 0.638(17) 1 calc R U P C 1
C94B C 0.2267(8) 0.5074(18) 0.5756(15) 0.202(11) Uani 0.638(17) 1 d D U P C 1
H9B H 0.2267 0.4716 0.5481 0.243 Uiso 0.638(17) 1 calc R U P C 1
H10B H 0.2285 0.4659 0.6013 0.243 Uiso 0.638(17) 1 calc R U P C 1
C95B C 0.1898(8) 0.560(3) 0.5700(14) 0.201(12) Uani 0.638(17) 1 d D U P C 1
H11B H 0.1888 0.5896 0.5989 0.241 Uiso 0.638(17) 1 calc R U P C 1
H12B H 0.1676 0.5176 0.5635 0.241 Uiso 0.638(17) 1 calc R U P C 1
C90C C 0.1958(16) 0.507(3) 0.5027(15) 0.178(15) Uani 0.362(17) 1 d D U P C 2
H1C H 0.1708 0.4844 0.4853 0.214 Uiso 0.362(17) 1 calc R U P C 2
H2C H 0.2162 0.4627 0.5001 0.214 Uiso 0.362(17) 1 calc R U P C 2
C91C C 0.2056(18) 0.596(4) 0.4817(14) 0.194(16) Uani 0.362(17) 1 d D U P C 2
H3C H 0.2337 0.5992 0.4814 0.233 Uiso 0.362(17) 1 calc R U P C 2
H4C H 0.1909 0.6012 0.4503 0.233 Uiso 0.362(17) 1 calc R U P C 2
C92C C 0.1941(16) 0.672(3) 0.5106(16) 0.192(16) Uani 0.362(17) 1 d D U P C 2
H5C H 0.1663 0.6646 0.5120 0.231 Uiso 0.362(17) 1 calc R U P C 2
H6C H 0.1970 0.7293 0.4957 0.231 Uiso 0.362(17) 1 calc R U P C 2
C93C C 0.2184(16) 0.674(3) 0.5591(16) 0.170(15) Uani 0.362(17) 1 d D U P C 2
H7C H 0.2453 0.6929 0.5584 0.205 Uiso 0.362(17) 1 calc R U P C 2
H8C H 0.2071 0.7189 0.5770 0.205 Uiso 0.362(17) 1 calc R U P C 2
C94C C 0.2188(16) 0.582(3) 0.5813(14) 0.178(16) Uani 0.362(17) 1 d D U P C 2
H9C H 0.2458 0.5588 0.5881 0.213 Uiso 0.362(17) 1 calc R U P C 2
H10C H 0.2098 0.5878 0.6102 0.213 Uiso 0.362(17) 1 calc R U P C 2
C95C C 0.1929(14) 0.515(3) 0.5516(15) 0.162(15) Uani 0.362(17) 1 d D U P C 2
H11C H 0.1982 0.4553 0.5654 0.195 Uiso 0.362(17) 1 calc R U P C 2
H12C H 0.1656 0.5300 0.5525 0.195 Uiso 0.362(17) 1 calc R U P C 2
N1 N 0.3299(2) 0.5313(4) 0.3969(3) 0.061(2) Uani 1 1 d . . . . .
N2 N 0.21953(17) 0.4513(4) 0.2728(2) 0.0390(14) Uani 1 1 d . . . . .
N3 N 0.23333(19) 0.3126(4) 0.3115(2) 0.0429(15) Uani 1 1 d . . . . .
N4 N 0.18103(17) 0.3234(4) 0.2490(2) 0.0395(14) Uani 1 1 d . . . . .
N5 N 0.12111(18) 0.5548(4) 0.13861(19) 0.0401(14) Uani 1 1 d . . . . .
N6 N 0.1854(2) -0.0033(4) 0.2770(2) 0.0570(18) Uani 1 1 d . . . . .
N7 N 0.4188(2) 0.5104(4) 0.4464(3) 0.0539(18) Uani 1 1 d . . . . .
N8 N 0.5362(2) 0.3560(4) 0.4139(2) 0.0496(17) Uani 1 1 d . . . . .
N9 N 0.51999(19) 0.2702(4) 0.47283(19) 0.0415(15) Uani 1 1 d . . . . .
N10 N 0.5714(2) 0.2229(4) 0.4377(2) 0.0457(16) Uani 1 1 d . . . . .
N11 N 0.6394(2) 0.3440(4) 0.3203(3) 0.061(2) Uani 1 1 d . . . . .
N12 N 0.56331(19) -0.0237(4) 0.54638(19) 0.0404(14) Uani 1 1 d . . . . .
Zn1A Zn 0.37213(5) 0.59356(11) 0.44379(6) 0.0652(5) Uani 0.9311 1 d . . P . .
Zn1B Zn 0.3592(6) 0.5886(15) 0.4609(6) 0.043(5) Uani 0.0689 1 d . . P . .
Zn2 Zn 0.08049(3) 0.62609(5) 0.09246(3) 0.0422(2) Uani 1 1 d . . . . .
Zn3A Zn 0.6714(3) 0.3606(6) 0.2699(2) 0.0474(9) Uani 0.5905 1 d . . P . .
Zn3B Zn 0.6776(5) 0.3608(10) 0.2794(4) 0.085(3) Uani 0.4095 1 d . . P . .
I1A I 0.35278(10) 0.5869(2) 0.51617(12) 0.0838(8) Uani 0.6498 1 d . . P . .
I1B I 0.3426(2) 0.5592(5) 0.5246(3) 0.0948(19) Uani 0.3502 1 d . . P . .
I2A I 0.38626(12) 0.7363(3) 0.41507(16) 0.1044(16) Uani 0.5971 1 d . . P . .
I2B I 0.3920(2) 0.7400(6) 0.4018(2) 0.0844(15) Uani 0.4029 1 d . . P . .
I3A I 0.02507(4) 0.65405(7) 0.13411(3) 0.0534(2) Uani 0.8468 1 d . . P . .
I3B I 0.0304(5) 0.6566(12) 0.1282(6) 0.199(8) Uani 0.1532 1 d . . P . .
I4A I 0.11341(18) 0.7410(5) 0.0545(3) 0.0451(6) Uani 0.5554 1 d . . P . .
I4B I 0.1213(2) 0.7351(7) 0.0535(4) 0.073(2) Uani 0.4446 1 d . . P . .
I5A I 0.7320(2) 0.2670(5) 0.29378(16) 0.0544(9) Uani 0.4106 1 d . . P . .
I5B I 0.7386(2) 0.2746(4) 0.3036(2) 0.107(2) Uani 0.5259 1 d . . P . .
I5C I 0.7390(13) 0.2912(18) 0.3190(15) 0.23(2) Uani 0.0912 1 d . . P . .
I6A I 0.6358(2) 0.3287(4) 0.2013(2) 0.114(2) Uani 0.4433 1 d . . P . .
I6B I 0.62664(16) 0.3384(3) 0.19357(15) 0.0685(7) Uani 0.5567 1 d . . P . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 123.1(8) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.8(7) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C4 C3 C2 116.8(7) . .
C4 C3 C6 122.6(7) . .
C2 C3 C6 120.6(7) . .
C3 C4 C5 119.5(7) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 123.1(8) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N2 C6 N3 124.8(7) . .
N2 C6 C3 117.0(6) . .
N3 C6 C3 118.2(6) . .
N2 C7 N4 124.9(6) . .
N2 C7 C11 118.7(6) . .
N4 C7 C11 116.4(6) . .
N3 C8 N4 125.7(6) . .
N3 C8 C16 118.8(6) . .
N4 C8 C16 115.5(6) . .
N5 C9 C10 123.4(7) . .
N5 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
C9 C10 C11 118.2(7) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
C12 C11 C10 117.6(7) . .
C12 C11 C7 120.8(6) . .
C10 C11 C7 121.6(6) . .
C13 C12 C11 119.6(7) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
N5 C13 C12 123.6(8) . .
N5 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
N6 C14 C15 123.8(9) . .
N6 C14 H14 118.1 . .
C15 C14 H14 118.1 . .
C16 C15 C14 119.2(9) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C15 C16 C17 117.8(7) . .
C15 C16 C8 119.6(7) . .
C17 C16 C8 122.5(7) . .
C16 C17 C18 118.6(9) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
N6 C18 C17 124.1(9) . .
N6 C18 H18 117.9 . .
C17 C18 H18 117.9 . .
N7 C19 C20 122.4(9) . .
N7 C19 H19 118.8 . .
C20 C19 H19 118.8 . .
C19 C20 C21 121.9(10) . .
C19 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C20 C21 C22 116.2(8) . .
C20 C21 C24 122.1(8) . .
C22 C21 C24 121.6(7) . .
C23 C22 C21 119.4(8) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
N7 C23 C22 122.9(9) . .
N7 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
N9 C24 N8 126.1(7) . .
N9 C24 C21 118.0(8) . .
N8 C24 C21 115.9(7) . .
N10 C25 N8 124.1(7) . .
N10 C25 C29 116.9(7) . .
N8 C25 C29 119.0(7) . .
N9 C26 N10 126.3(7) . .
N9 C26 C34 117.8(7) . .
N10 C26 C34 115.9(7) . .
N11 C27 C28 122.6(8) . .
N11 C27 H27 118.7 . .
C28 C27 H27 118.7 . .
C27 C28 C29 119.4(9) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C30 C29 C28 117.3(8) . .
C30 C29 C25 121.5(7) . .
C28 C29 C25 121.2(8) . .
C29 C30 C31 119.9(8) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
N11 C31 C30 122.4(9) . .
N11 C31 H31 118.8 . .
C30 C31 H31 118.8 . .
N12 C32 C33 123.3(8) . .
N12 C32 H32 118.4 . .
C33 C32 H32 118.4 . .
C34 C33 C32 118.3(8) . .
C34 C33 H33 120.9 . .
C32 C33 H33 120.9 . .
C33 C34 C35 119.0(7) . .
C33 C34 C26 119.9(7) . .
C35 C34 C26 121.0(7) . .
C34 C35 C36 118.8(7) . .
C34 C35 H35 120.6 . .
C36 C35 H35 120.6 . .
N12 C36 C35 122.9(7) . .
N12 C36 H36 118.6 . .
C35 C36 H36 118.6 . .
C38 C37 C42 120.1(9) . .
C38 C37 C43 122.7(14) . .
C42 C37 C43 116.2(14) . .
C37 C38 C39 119.5(9) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C40 C39 C38 121.1(10) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C39 C40 C41 119.3(9) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C42 C41 C40 120.8(10) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C41 C42 C37 118.9(10) . .
C41 C42 H42 120.6 . .
C37 C42 H42 120.6 . .
O1 C43 C37 108.0(19) . .
O1 C43 O3 105.1(17) . .
C37 C43 O3 114.4(17) . .
O1 C43 H43 109.7 . .
C37 C43 H43 109.7 . .
O3 C43 H43 109.7 . .
O2 C44 O3 100.7(16) . .
O2 C44 C45 113.6(19) . .
O3 C44 C45 115.4(17) . .
O2 C44 H44 108.9 . .
O3 C44 H44 108.9 . .
C45 C44 H44 108.9 . .
C43 O1 O2 102.8(16) . .
C44 O2 O1 108.3(16) . .
C44 O3 C43 108.9(16) . .
C46 C45 C50 118.2(10) . .
C46 C45 C44 120.4(16) . .
C50 C45 C44 120.2(16) . .
C47 C46 C45 122.1(10) . .
C47 C46 H46 118.9 . .
C45 C46 H46 118.9 . .
C46 C47 C48 118.4(11) . .
C46 C47 H47 120.8 . .
C48 C47 H47 120.8 . .
C49 C48 C47 117.4(11) . .
C49 C48 H48 121.3 . .
C47 C48 H48 121.3 . .
C50 C49 C48 121.8(11) . .
C50 C49 H49 119.1 . .
C48 C49 H49 119.1 . .
C49 C50 C45 119.0(10) . .
C49 C50 H50 120.5 . .
C45 C50 H50 120.5 . .
C91D C90D C95D 109(3) . .
C91D C90D H1D 109.9 . .
C95D C90D H1D 109.9 . .
C91D C90D H2D 109.9 . .
C95D C90D H2D 109.9 . .
H1D C90D H2D 108.3 . .
C90D C91D C92D 107(2) . .
C90D C91D H3D 110.4 . .
C92D C91D H3D 110.4 . .
C90D C91D H4D 110.4 . .
C92D C91D H4D 110.4 . .
H3D C91D H4D 108.6 . .
C93D C92D C91D 112(3) . .
C93D C92D H5D 109.1 . .
C91D C92D H5D 109.1 . .
C93D C92D H6D 109.1 . .
C91D C92D H6D 109.1 . .
H5D C92D H6D 107.9 . .
C92D C93D C94D 112(3) . .
C92D C93D H7D 109.3 . .
C94D C93D H7D 109.3 . .
C92D C93D H8D 109.3 . .
C94D C93D H8D 109.3 . .
H7D C93D H8D 107.9 . .
C95D C94D C93D 112(2) . .
C95D C94D H9D 109.2 . .
C93D C94D H9D 109.2 . .
C95D C94D H10D 109.2 . .
C93D C94D H10D 109.2 . .
H9D C94D H10D 107.9 . .
C94D C95D C90D 105(2) . .
C94D C95D H11D 110.7 . .
C90D C95D H11D 110.7 . .
C94D C95D H12D 110.7 . .
C90D C95D H12D 110.7 . .
H11D C95D H12D 108.8 . .
C56 C51 C52 123.7(18) . .
C56 C51 C57 117.7(18) . .
C52 C51 C57 118.6(19) . .
C51 C52 C53 115.9(17) . .
C51 C52 H52 122.1 . .
C53 C52 H52 122.1 . .
C54 C53 C52 121.3(19) . .
C54 C53 H53 119.3 . .
C52 C53 H53 119.3 . .
C53 C54 C55 118.1(19) . .
C53 C54 H54 120.9 . .
C55 C54 H54 120.9 . .
C56 C55 C54 120.4(19) . .
C56 C55 H55 119.8 . .
C54 C55 H55 119.8 . .
C51 C56 C55 118.3(19) . .
C51 C56 H56 120.9 . .
C55 C56 H56 120.9 . .
O4 C57 C51 109(2) . .
O4 C57 O6 102.1(19) . .
C51 C57 O6 110(2) . .
O4 C57 H57 111.8 . .
C51 C57 H57 111.8 . .
O6 C57 H57 111.8 . .
O5 C58 C59 126(3) . .
O5 C58 O6 95(2) . .
C59 C58 O6 113(2) . .
O5 C58 H58 107.1 . .
C59 C58 H58 107.1 . .
O6 C58 H58 107.1 . .
C64 C59 C60 120.6(19) . .
C64 C59 C58 123.0(19) . .
C60 C59 C58 116.3(19) . .
C61 C60 C59 124.7(19) . .
C61 C60 H60 117.6 . .
C59 C60 H60 117.6 . .
C60 C61 C62 116(2) . .
C60 C61 H61 122.1 . .
C62 C61 H61 122.1 . .
C61 C62 C63 119(2) . .
C61 C62 H62 120.6 . .
C63 C62 H62 120.6 . .
C62 C63 C64 127(2) . .
C62 C63 H63 116.6 . .
C64 C63 H63 116.6 . .
C59 C64 C63 113(2) . .
C59 C64 H64 123.5 . .
C63 C64 H64 123.5 . .
C57 O4 O5 105(2) . .
C58 O5 O4 103(2) . .
C58 O6 C57 107(2) . .
C91A C90A C95A 111.7(16) . .
C91A C90A H1A 109.3 . .
C95A C90A H1A 109.3 . .
C91A C90A H2A 109.3 . .
C95A C90A H2A 109.3 . .
H1A C90A H2A 107.9 . .
C92A C91A C90A 108.5(17) . .
C92A C91A H3A 110.0 . .
C90A C91A H3A 110.0 . .
C92A C91A H4A 110.0 . .
C90A C91A H4A 110.0 . .
H3A C91A H4A 108.4 . .
C91A C92A C93A 110.4(15) . .
C91A C92A H5A 109.6 . .
C93A C92A H5A 109.6 . .
C91A C92A H6A 109.6 . .
C93A C92A H6A 109.6 . .
H5A C92A H6A 108.1 . .
C94A C93A C92A 108.6(15) . .
C94A C93A H7A 110.0 . .
C92A C93A H7A 110.0 . .
C94A C93A H8A 110.0 . .
C92A C93A H8A 110.0 . .
H7A C93A H8A 108.4 . .
C93A C94A C95A 110.2(18) . .
C93A C94A H9A 109.6 . .
C95A C94A H9A 109.6 . .
C93A C94A H10A 109.6 . .
C95A C94A H10A 109.6 . .
H9A C94A H10A 108.1 . .
C90A C95A C94A 105.5(17) . .
C90A C95A H11A 110.6 . .
C94A C95A H11A 110.6 . .
C90A C95A H12A 110.6 . .
C94A C95A H12A 110.6 . .
H11A C95A H12A 108.8 . .
C95B C90B C91B 114.1(19) . .
C95B C90B H1B 108.7 . .
C91B C90B H1B 108.7 . .
C95B C90B H2B 108.7 . .
C91B C90B H2B 108.7 . .
H1B C90B H2B 107.6 . .
C92B C91B C90B 107(2) . .
C92B C91B H3B 110.2 . .
C90B C91B H3B 110.2 . .
C92B C91B H4B 110.2 . .
C90B C91B H4B 110.2 . .
H3B C91B H4B 108.5 . .
C93B C92B C91B 110(2) . .
C93B C92B H5B 109.6 . .
C91B C92B H5B 109.6 . .
C93B C92B H6B 109.6 . .
C91B C92B H6B 109.6 . .
H5B C92B H6B 108.2 . .
C94B C93B C92B 115.1(19) . .
C94B C93B H7B 108.5 . .
C92B C93B H7B 108.5 . .
C94B C93B H8B 108.5 . .
C92B C93B H8B 108.5 . .
H7B C93B H8B 107.5 . .
C95B C94B C93B 110(2) . .
C95B C94B H9B 109.6 . .
C93B C94B H9B 109.6 . .
C95B C94B H10B 109.6 . .
C93B C94B H10B 109.6 . .
H9B C94B H10B 108.1 . .
C94B C95B C90B 115(2) . .
C94B C95B H11B 108.6 . .
C90B C95B H11B 108.6 . .
C94B C95B H12B 108.6 . .
C90B C95B H12B 108.6 . .
H11B C95B H12B 107.6 . .
C95C C90C C91C 114(2) . .
C95C C90C H1C 108.8 . .
C91C C90C H1C 108.8 . .
C95C C90C H2C 108.8 . .
C91C C90C H2C 108.8 . .
H1C C90C H2C 107.7 . .
C92C C91C C90C 107(2) . .
C92C C91C H3C 110.3 . .
C90C C91C H3C 110.3 . .
C92C C91C H4C 110.3 . .
C90C C91C H4C 110.3 . .
H3C C91C H4C 108.5 . .
C91C C92C C93C 114(3) . .
C91C C92C H5C 108.8 . .
C93C C92C H5C 108.8 . .
C91C C92C H6C 108.8 . .
C93C C92C H6C 108.8 . .
H5C C92C H6C 107.6 . .
C94C C93C C92C 110(2) . .
C94C C93C H7C 109.6 . .
C92C C93C H7C 109.6 . .
C94C C93C H8C 109.6 . .
C92C C93C H8C 109.6 . .
H7C C93C H8C 108.1 . .
C95C C94C C93C 112(2) . .
C95C C94C H9C 109.2 . .
C93C C94C H9C 109.2 . .
C95C C94C H10C 109.2 . .
C93C C94C H10C 109.2 . .
H9C C94C H10C 107.9 . .
C90C C95C C94C 119(3) . .
C90C C95C H11C 107.5 . .
C94C C95C H11C 107.5 . .
C90C C95C H12C 107.5 . .
C94C C95C H12C 107.5 . .
H11C C95C H12C 107.0 . .
C5 N1 C1 117.5(7) . .
C5 N1 Zn1A 119.7(6) . .
C1 N1 Zn1A 122.4(5) . .
C5 N1 Zn1B 111.5(8) . .
C1 N1 Zn1B 124.4(8) . .
Zn1A N1 Zn1B 20.3(5) . .
C7 N2 C6 114.9(6) . .
C8 N3 C6 114.3(6) . .
C8 N4 C7 115.0(6) . .
C9 N5 C13 117.4(6) . .
C9 N5 Zn2 122.9(5) . .
C13 N5 Zn2 119.2(5) . .
C14 N6 C18 116.5(7) . .
C14 N6 Zn3B 125.5(7) . 3_445
C18 N6 Zn3B 118.0(7) . 3_445
C14 N6 Zn3A 116.7(6) . 3_445
C18 N6 Zn3A 126.8(6) . 3_445
Zn3B N6 Zn3A 8.9(5) 3_445 3_445
C19 N7 C23 117.1(8) . .
C19 N7 Zn1A 119.2(6) . .
C23 N7 Zn1A 123.6(7) . .
C19 N7 Zn1B 133.2(7) . .
C23 N7 Zn1B 109.2(8) . .
Zn1A N7 Zn1B 15.2(5) . .
C24 N8 C25 114.9(6) . .
C24 N9 C26 114.2(7) . .
C26 N10 C25 114.2(7) . .
C27 N11 C31 118.4(8) . .
C27 N11 Zn3B 124.6(7) . .
C31 N11 Zn3B 117.0(8) . .
C27 N11 Zn3A 117.7(6) . .
C31 N11 Zn3A 123.6(7) . .
Zn3B N11 Zn3A 8.9(5) . .
C36 N12 C32 117.6(6) . .
C36 N12 Zn2 123.4(5) . 8_556
C32 N12 Zn2 118.3(5) . 8_556
Zn1B Zn1A N7 119.9(18) . .
Zn1B Zn1A N1 88.9(16) . .
N7 Zn1A N1 102.2(3) . .
Zn1B Zn1A I2A 122.1(18) . .
N7 Zn1A I2A 109.5(3) . .
N1 Zn1A I2A 109.0(2) . .
Zn1B Zn1A I1A 20.5(16) . .
N7 Zn1A I1A 107.9(3) . .
N1 Zn1A I1A 108.3(3) . .
I2A Zn1A I1A 118.74(16) . .
Zn1B Zn1A I2B 130.5(18) . .
N7 Zn1A I2B 103.5(3) . .
N1 Zn1A I2B 105.1(3) . .
I2A Zn1A I2B 8.7(3) . .
I1A Zn1A I2B 127.3(2) . .
Zn1B Zn1A I1B 15.9(16) . .
N7 Zn1A I1B 106.2(3) . .
N1 Zn1A I1B 100.1(3) . .
I2A Zn1A I1B 127.0(2) . .
I1A Zn1A I1B 9.33(19) . .
I2B Zn1A I1B 135.7(2) . .
Zn1A Zn1B I1A 151(2) . .
Zn1A Zn1B I1B 159(2) . .
I1A Zn1B I1B 13.6(3) . .
Zn1A Zn1B N1 70.7(15) . .
I1A Zn1B N1 136.5(12) . .
I1B Zn1B N1 123.4(10) . .
Zn1A Zn1B N7 44.9(14) . .
I1A Zn1B N7 115.8(10) . .
I1B Zn1B N7 116.2(9) . .
N1 Zn1B N7 85.5(7) . .
Zn1A Zn1B I2A 45.0(15) . .
I1A Zn1B I2A 126.7(10) . .
I1B Zn1B I2A 139.5(9) . .
N1 Zn1B I2A 90.9(7) . .
N7 Zn1B I2A 84.6(6) . .
N5 Zn2 N12 98.1(2) . 8_455
N5 Zn2 I3B 105.7(5) . .
N12 Zn2 I3B 108.6(5) 8_455 .
N5 Zn2 I4A 110.4(2) . .
N12 Zn2 I4A 107.4(3) 8_455 .
I3B Zn2 I4A 123.7(5) . .
N5 Zn2 I3A 103.77(18) . .
N12 Zn2 I3A 107.79(19) 8_455 .
I3B Zn2 I3A 2.3(5) . .
I4A Zn2 I3A 125.90(14) . .
N5 Zn2 I4B 105.2(3) . .
N12 Zn2 I4B 105.6(3) 8_455 .
I3B Zn2 I4B 129.3(5) . .
I4A Zn2 I4B 6.1(3) . .
I3A Zn2 I4B 131.49(18) . .
N11 Zn3A N6 100.9(5) . 3
N11 Zn3A I6A 111.8(5) . .
N6 Zn3A I6A 112.1(4) 3 .
N11 Zn3A I5A 105.6(4) . .
N6 Zn3A I5A 110.1(4) 3 .
I6A Zn3A I5A 115.2(5) . .
N11 Zn3A I6B 109.0(5) . .
N6 Zn3A I6B 108.0(4) 3 .
I6A Zn3A I6B 6.0(3) . .
I5A Zn3A I6B 121.2(4) . .
N11 Zn3A I5B 102.9(4) . .
N6 Zn3A I5B 104.8(4) 3 .
I6A Zn3A I5B 121.9(5) . .
I5A Zn3A I5B 6.9(2) . .
I6B Zn3A I5B 127.9(4) . .
N11 Zn3A I5C 95.2(7) . .
N6 Zn3A I5C 98.8(9) 3 .
I6A Zn3A I5C 133.0(9) . .
I5A Zn3A I5C 17.7(9) . .
I6B Zn3A I5C 139.0(9) . .
I5B Zn3A I5C 11.1(8) . .
N11 Zn3B N6 104.7(8) . 3
N11 Zn3B I5A 115.3(6) . .
N6 Zn3B I5A 119.5(8) 3 .
N11 Zn3B I5C 105.6(9) . .
N6 Zn3B I5C 109.0(11) 3 .
I5A Zn3B I5C 19.8(10) . .
N11 Zn3B I5B 113.2(6) . .
N6 Zn3B I5B 114.4(7) 3 .
I5A Zn3B I5B 7.8(3) . .
I5C Zn3B I5B 12.2(10) . .
N11 Zn3B I6A 102.5(7) . .
N6 Zn3B I6A 102.0(5) 3 .
I5A Zn3B I6A 110.7(6) . .
I5C Zn3B I6A 130.5(12) . .
I5B Zn3B I6A 118.4(6) . .
N11 Zn3B I6B 99.9(6) . .
N6 Zn3B I6B 98.4(5) 3 .
I5A Zn3B I6B 115.9(6) . .
I5C Zn3B I6B 135.7(11) . .
I5B Zn3B I6B 123.5(6) . .
I6A Zn3B I6B 5.2(3) . .
I1B I1A Zn1B 126.1(13) . .
I1B I1A Zn1A 132.3(10) . .
Zn1B I1A Zn1A 8.8(7) . .
I1A I1B Zn1B 40.2(10) . .
I1A I1B Zn1A 38.4(9) . .
Zn1B I1B Zn1A 5.5(6) . .
Zn1A I2A Zn1B 12.9(4) . .
I5C I5A Zn3B 89(2) . .
I5C I5A Zn3A 96(2) . .
Zn3B I5A Zn3A 6.2(5) . .
I5C I5B Zn3B 83(5) . .
I5C I5B Zn3A 88(5) . .
Zn3B I5B Zn3A 5.3(5) . .
I5B I5C I5A 16(3) . .
I5B I5C Zn3B 85(6) . .
I5A I5C Zn3B 71(3) . .
I5B I5C Zn3A 80(5) . .
I5A I5C Zn3A 67(3) . .
Zn3B I5C Zn3A 4.2(5) . .
Zn3A I6A Zn3B 1.7(6) . .
Zn3A I6B Zn3B 0.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.331(10) .
C1 C2 1.357(11) .
C1 H1 0.9500 .
C2 C3 1.398(11) .
C2 H2 0.9500 .
C3 C4 1.373(11) .
C3 C6 1.460(10) .
C4 C5 1.380(12) .
C4 H4 0.9500 .
C5 N1 1.322(11) .
C5 H5 0.9500 .
C6 N2 1.338(9) .
C6 N3 1.355(9) .
C7 N2 1.334(9) .
C7 N4 1.339(9) .
C7 C11 1.477(9) .
C8 N3 1.327(9) .
C8 N4 1.330(9) .
C8 C16 1.496(10) .
C9 N5 1.301(9) .
C9 C10 1.390(10) .
C9 H9 0.9500 .
C10 C11 1.392(10) .
C10 H10 0.9500 .
C11 C12 1.364(11) .
C12 C13 1.351(12) .
C12 H12 0.9500 .
C13 N5 1.335(10) .
C13 H13 0.9500 .
C14 N6 1.310(12) .
C14 C15 1.372(12) .
C14 H14 0.9500 .
C15 C16 1.365(12) .
C15 H15 0.9500 .
C16 C17 1.368(11) .
C17 C18 1.372(13) .
C17 H17 0.9500 .
C18 N6 1.317(12) .
C18 H18 0.9500 .
C19 N7 1.334(14) .
C19 C20 1.349(14) .
C19 H19 0.9500 .
C20 C21 1.356(11) .
C20 H20 0.9500 .
C21 C22 1.400(12) .
C21 C24 1.474(11) .
C22 C23 1.363(12) .
C22 H22 0.9500 .
C23 N7 1.339(11) .
C23 H23 0.9500 .
C24 N9 1.319(9) .
C24 N8 1.327(11) .
C25 N10 1.340(9) .
C25 N8 1.350(10) .
C25 C29 1.455(12) .
C26 N9 1.327(10) .
C26 N10 1.337(10) .
C26 C34 1.506(10) .
C27 N11 1.309(12) .
C27 C28 1.391(14) .
C27 H27 0.9500 .
C28 C29 1.392(11) .
C28 H28 0.9500 .
C29 C30 1.365(12) .
C30 C31 1.385(13) .
C30 H30 0.9500 .
C31 N11 1.339(11) .
C31 H31 0.9500 .
C32 N12 1.324(11) .
C32 C33 1.384(11) .
C32 H32 0.9500 .
C33 C34 1.366(11) .
C33 H33 0.9500 .
C34 C35 1.366(11) .
C35 C36 1.382(10) .
C35 H35 0.9500 .
C36 N12 1.323(10) .
C36 H36 0.9500 .
C37 C38 1.371(13) .
C37 C42 1.392(13) .
C37 C43 1.422(19) .
C38 C39 1.377(13) .
C38 H38 0.9500 .
C39 C40 1.360(13) .
C39 H39 0.9500 .
C40 C41 1.378(13) .
C40 H40 0.9500 .
C41 C42 1.375(13) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 O1 1.32(2) .
C43 O3 1.450(19) .
C43 H43 1.0000 .
C44 O2 1.358(19) .
C44 O3 1.415(18) .
C44 C45 1.443(19) .
C44 H44 1.0000 .
O1 O2 1.44(2) .
C45 C46 1.361(14) .
C45 C50 1.374(14) .
C46 C47 1.351(14) .
C46 H46 0.9500 .
C47 C48 1.370(14) .
C47 H47 0.9500 .
C48 C49 1.359(14) .
C48 H48 0.9500 .
C49 C50 1.346(14) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C90D C91D 1.53(2) .
C90D C95D 1.57(2) .
C90D H1D 0.9900 .
C90D H2D 0.9900 .
C91D C92D 1.54(2) .
C91D H3D 0.9900 .
C91D H4D 0.9900 .
C92D C93D 1.53(2) .
C92D H5D 0.9900 .
C92D H6D 0.9900 .
C93D C94D 1.56(2) .
C93D H7D 0.9900 .
C93D H8D 0.9900 .
C94D C95D 1.55(2) .
C94D H9D 0.9900 .
C94D H10D 0.9900 .
C95D H11D 0.9900 .
C95D H12D 0.9900 .
C51 C56 1.346(14) .
C51 C52 1.369(14) .
C51 C57 1.41(2) .
C52 C53 1.375(14) .
C52 H52 0.9500 .
C53 C54 1.363(14) .
C53 H53 0.9500 .
C54 C55 1.384(14) .
C54 H54 0.9500 .
C55 C56 1.370(15) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 O4 1.33(2) .
C57 O6 1.45(2) .
C57 H57 1.0000 .
C58 O5 1.34(2) .
C58 C59 1.41(2) .
C58 O6 1.44(2) .
C58 H58 1.0000 .
C59 C64 1.365(15) .
C59 C60 1.380(14) .
C60 C61 1.358(15) .
C60 H60 0.9500 .
C61 C62 1.361(16) .
C61 H61 0.9500 .
C62 C63 1.365(16) .
C62 H62 0.9500 .
C63 C64 1.381(16) .
C63 H63 0.9500 .
C64 H64 0.9500 .
O4 O5 1.44(2) .
C90A C91A 1.520(17) .
C90A C95A 1.523(17) .
C90A H1A 0.9900 .
C90A H2A 0.9900 .
C91A C92A 1.505(17) .
C91A H3A 0.9900 .
C91A H4A 0.9900 .
C92A C93A 1.523(16) .
C92A H5A 0.9900 .
C92A H6A 0.9900 .
C93A C94A 1.513(17) .
C93A H7A 0.9900 .
C93A H8A 0.9900 .
C94A C95A 1.525(18) .
C94A H9A 0.9900 .
C94A H10A 0.9900 .
C95A H11A 0.9900 .
C95A H12A 0.9900 .
C90B C95B 1.498(19) .
C90B C91B 1.529(18) .
C90B H1B 0.9900 .
C90B H2B 0.9900 .
C91B C92B 1.519(19) .
C91B H3B 0.9900 .
C91B H4B 0.9900 .
C92B C93B 1.518(18) .
C92B H5B 0.9900 .
C92B H6B 0.9900 .
C93B C94B 1.513(18) .
C93B H7B 0.9900 .
C93B H8B 0.9900 .
C94B C95B 1.492(19) .
C94B H9B 0.9900 .
C94B H10B 0.9900 .
C95B H11B 0.9900 .
C95B H12B 0.9900 .
C90C C95C 1.510(19) .
C90C C91C 1.54(2) .
C90C H1C 0.9900 .
C90C H2C 0.9900 .
C91C C92C 1.53(2) .
C91C H3C 0.9900 .
C91C H4C 0.9900 .
C92C C93C 1.55(2) .
C92C H5C 0.9900 .
C92C H6C 0.9900 .
C93C C94C 1.540(19) .
C93C H7C 0.9900 .
C93C H8C 0.9900 .
C94C C95C 1.519(19) .
C94C H9C 0.9900 .
C94C H10C 0.9900 .
C95C H11C 0.9900 .
C95C H12C 0.9900 .
N1 Zn1A 2.060(7) .
N1 Zn1B 2.18(2) .
N5 Zn2 2.081(6) .
N6 Zn3B 2.056(16) 3_445
N6 Zn3A 2.097(12) 3_445
N7 Zn1A 2.046(7) .
N7 Zn1B 2.51(2) .
N11 Zn3B 2.017(19) .
N11 Zn3A 2.085(13) .
N12 Zn2 2.081(6) 8_556
Zn1A Zn1B 0.758(17) .
Zn1A I2A 2.396(5) .
Zn1A I1A 2.424(4) .
Zn1A I2B 2.694(8) .
Zn1A I1B 2.887(7) .
Zn1B I1A 1.734(18) .
Zn1B I1B 2.17(2) .
Zn1B I2A 2.87(2) .
Zn2 N12 2.081(6) 8_455
Zn2 I3B 2.287(16) .
Zn2 I4A 2.479(8) .
Zn2 I3A 2.5539(17) .
Zn2 I4B 2.603(11) .
Zn3A N6 2.097(11) 3
Zn3A I6A 2.254(9) .
Zn3A I5A 2.526(11) .
Zn3A I6B 2.546(7) .
Zn3A I5B 2.701(11) .
Zn3A I5C 2.74(5) .
Zn3B N6 2.056(16) 3
Zn3B I5A 2.336(17) .
Zn3B I5C 2.47(5) .
Zn3B I5B 2.480(17) .
Zn3B I6A 2.570(12) .
Zn3B I6B 2.868(12) .
I1A I1B 0.632(7) .
I5A I5C 0.84(5) .
I5B I5C 0.53(4) .
