#------------------------------------------------------------------------------
#$Date: 2019-11-25 14:25:58 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130698.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_4130698
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            'C65.34 H67.68 I6 N12 O4.82 Zn3'
_chemical_formula_weight         2055.73
_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                 102.176(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.5334(9)
_cell_length_b                   14.9227(3)
_cell_length_c                   30.6034(10)
_cell_measurement_reflns_used    16628
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.7820
_cell_measurement_theta_min      4.2040
_cell_volume                     15862.5(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Supernova, Dual, Cu at zero, AtlastS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.432
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.797
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   gaussian
_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    1.722
_exptl_crystal_description       Block
_exptl_crystal_F_000             7922
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         13993
_refine_ls_number_restraints     872
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1276P)²+36.7176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12589
_reflns_number_total             13993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05817_si_002.cif
_cod_data_source_block           exp_146
_cod_original_cell_volume        15862.5(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4130698
_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.
;
_shelx_estimated_absorpt_t_min   0.044
_shelx_estimated_absorpt_t_max   0.183
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 0.56227(19) 0.5403(5) 0.5237(3) 0.0575(16) Uani 1 1 d . . . . .
H1 H 0.5739 0.5383 0.4985 0.069 Uiso 1 1 calc R U . . .
C2 C 0.5311(2) 0.5973(5) 0.5224(2) 0.0551(15) Uani 1 1 d . . . . .
H2 H 0.5220 0.6337 0.4969 0.066 Uiso 1 1 calc R U . . .
C3 C 0.51378(16) 0.6006(4) 0.5577(2) 0.0433(12) Uani 1 1 d . . . . .
C4 C 0.5274(4) 0.5468(10) 0.5931(3) 0.130(6) Uani 1 1 d . . . . .
H4 H 0.5152 0.5448 0.6179 0.156 Uiso 1 1 calc R U . . .
C5 C 0.5598(4) 0.4940(10) 0.5923(3) 0.129(6) Uani 1 1 d . . . . .
H5 H 0.5704 0.4598 0.6181 0.155 Uiso 1 1 calc R U . . .
C6 C 0.48077(16) 0.6612(4) 0.55865(19) 0.0411(12) Uani 1 1 d . . . . .
C7 C 0.43205(16) 0.7053(4) 0.58954(18) 0.0394(11) Uani 1 1 d . . . . .
C8 C 0.44721(16) 0.7857(4) 0.53348(18) 0.0396(11) Uani 1 1 d . . . . .
C9 C 0.3928(2) 0.6221(5) 0.6859(2) 0.0564(16) Uani 1 1 d . . . . .
H9 H 0.4009 0.5847 0.7113 0.068 Uiso 1 1 calc R U . . .
C10 C 0.41772(19) 0.6354(5) 0.6581(2) 0.0537(15) Uani 1 1 d . . . . .
H10 H 0.4424 0.6079 0.6641 0.064 Uiso 1 1 calc R U . . .
C11 C 0.40651(16) 0.6896(4) 0.62105(18) 0.0395(11) Uani 1 1 d . . . . .
C12 C 0.3692(2) 0.7271(5) 0.6140(2) 0.0521(15) Uani 1 1 d . . . . .
H12 H 0.3601 0.7636 0.5886 0.063 Uiso 1 1 calc R U . . .
C13 C 0.34693(19) 0.7112(5) 0.6432(2) 0.0538(15) Uani 1 1 d . . . . .
H13 H 0.3222 0.7381 0.6381 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4056(3) 0.9950(6) 0.4755(3) 0.077(2) Uani 1 1 d . . . . .
H14 H 0.3836 1.0318 0.4741 0.092 Uiso 1 1 calc R U . . .
C15 C 0.4096(2) 0.9212(5) 0.5023(3) 0.068(2) Uani 1 1 d . . . . .
H15 H 0.3904 0.9066 0.5187 0.082 Uiso 1 1 calc R U . . .
C16 C 0.44227(16) 0.8671(4) 0.50537(19) 0.0416(12) Uani 1 1 d . . . . .
C17 C 0.46824(16) 0.8899(4) 0.47971(19) 0.0432(12) Uani 1 1 d . . . . .
H17 H 0.4903 0.8537 0.4800 0.052 Uiso 1 1 calc R U . . .
C18 C 0.46197(18) 0.9663(4) 0.4535(2) 0.0492(14) Uani 1 1 d . . . . .
H18 H 0.4804 0.9825 0.4365 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6749(2) 0.5546(4) 0.5993(2) 0.0571(17) Uani 1 1 d . . . . .
H19 H 0.6601 0.5851 0.5742 0.068 Uiso 1 1 calc R U . . .
C20 C 0.70488(19) 0.6000(4) 0.6268(2) 0.0511(15) Uani 1 1 d . . . . .
H20 H 0.7106 0.6602 0.6205 0.061 Uiso 1 1 calc R U . . .
C21 C 0.72603(15) 0.5570(4) 0.6631(2) 0.0411(12) Uani 1 1 d . . . . .
C22 C 0.71636(18) 0.4688(4) 0.6714(2) 0.0512(15) Uani 1 1 d . . . . .
H22 H 0.7302 0.4371 0.6967 0.061 Uiso 1 1 calc R U . . .
C23 C 0.68654(18) 0.4288(4) 0.6423(3) 0.0553(17) Uani 1 1 d . . . . .
H23 H 0.6802 0.3687 0.6480 0.066 Uiso 1 1 calc R U . . .
C24 C 0.75837(15) 0.6014(4) 0.69415(19) 0.0376(11) Uani 1 1 d . . . . .
C25 C 0.79428(15) 0.7233(4) 0.71717(19) 0.0384(11) Uani 1 1 d . . . . .
C26 C 0.80874(15) 0.5914(3) 0.75230(19) 0.0379(11) Uani 1 1 d . . . . .
C27 C 0.7833(2) 0.9708(4) 0.6931(3) 0.0554(16) Uani 1 1 d . . . . .
H27 H 0.7658 1.0100 0.6745 0.067 Uiso 1 1 calc R U . . .
C28 C 0.77616(18) 0.8791(4) 0.6901(2) 0.0515(15) Uani 1 1 d . . . . .
H28 H 0.7542 0.8565 0.6698 0.062 Uiso 1 1 calc R U . . .
C29 C 0.80101(16) 0.8217(4) 0.7168(2) 0.0415(12) Uani 1 1 d . . . . .
C30 C 0.83273(19) 0.8575(4) 0.7450(3) 0.0536(16) Uani 1 1 d . . . . .
H30 H 0.8508 0.8196 0.7637 0.064 Uiso 1 1 calc R U . . .
C31 C 0.8380(2) 0.9492(4) 0.7460(3) 0.0550(16) Uani 1 1 d . . . . .
H31 H 0.8601 0.9733 0.7655 0.066 Uiso 1 1 calc R U . . .
C32 C 0.84678(17) 0.4079(4) 0.83398(19) 0.0409(12) Uani 1 1 d . . . . .
H32 H 0.8397 0.3493 0.8414 0.049 Uiso 1 1 calc R U . . .
C33 C 0.82365(16) 0.4527(4) 0.79894(19) 0.0412(12) Uani 1 1 d . . . . .
H33 H 0.8013 0.4244 0.7820 0.049 Uiso 1 1 calc R U . . .
C34 C 0.83315(15) 0.5393(3) 0.78846(19) 0.0392(12) Uani 1 1 d . . . . .
C35 C 0.8662(2) 0.5767(4) 0.8127(3) 0.072(2) Uani 1 1 d . . . . .
H35 H 0.8738 0.6353 0.8060 0.086 Uiso 1 1 calc R U . . .
C36 C 0.8884(2) 0.5273(5) 0.8472(3) 0.079(3) Uani 1 1 d . . . . .
H36 H 0.9113 0.5534 0.8641 0.095 Uiso 1 1 calc R U . . .
C37 C 0.4580(7) 0.3586(16) 0.8085(10) 0.095(7) Uani 0.366(8) 1 d D U P A -1
H37A H 0.4689 0.3170 0.7892 0.114 Uiso 0.366(8) 1 calc R U P A -1
H37B H 0.4569 0.3275 0.8368 0.114 Uiso 0.366(8) 1 calc R U P A -1
C38 C 0.4584(6) 0.5005(14) 0.7909(8) 0.089(5) Uani 0.366(8) 1 d D U P A -1
O1 O 0.4232(5) 0.3857(14) 0.7879(8) 0.107(6) Uani 0.366(8) 1 d D U P A -1
O2 O 0.4327(5) 0.4545(12) 0.7605(6) 0.091(5) Uani 0.366(8) 1 d D U P A -1
O3 O 0.4801(5) 0.4349(11) 0.8169(6) 0.092(5) Uani 0.366(8) 1 d D U P A -1
C39 C 0.4822(5) 0.5579(8) 0.7712(6) 0.071(5) Uani 0.366(8) 1 d DG U P A -1
C40 C 0.4776(5) 0.6486(9) 0.7791(6) 0.070(5) Uani 0.366(8) 1 d DG U P A -1
H40 H 0.4611 0.6673 0.7981 0.084 Uiso 0.366(8) 1 calc R U P A -1
C41 C 0.4972(7) 0.7121(8) 0.7591(8) 0.108(6) Uani 0.5 1 d DG U P A -1
H41 H 0.4941 0.7741 0.7645 0.130 Uiso 0.5 1 calc R U P A -1
C42 C 0.5213(6) 0.6848(10) 0.7313(7) 0.111(6) Uani 0.5 1 d DG U P A -1
H42 H 0.5347 0.7282 0.7177 0.133 Uiso 0.5 1 calc R U P A -1
C43 C 0.5259(5) 0.5941(11) 0.7235(6) 0.106(6) Uani 0.5 1 d DG U P A -1
H43 H 0.5424 0.5755 0.7045 0.127 Uiso 0.5 1 calc R U P A -1
C44 C 0.5063(6) 0.5307(9) 0.7434(7) 0.099(6) Uani 0.5 1 d DG U P A -1
H44 H 0.5094 0.4687 0.7381 0.119 Uiso 0.5 1 calc R U P A -1
C45 C 0.2844(9) 1.038(3) 0.5909(11) 0.352(14) Uani 0.823(9) 1 d D U P . .
H45A H 0.2654 0.9931 0.5968 0.423 Uiso 0.823(9) 1 calc R U P . .
H45B H 0.2710 1.0944 0.5805 0.423 Uiso 0.823(9) 1 calc R U P . .
C46 C 0.3286(9) 0.9660(18) 0.6272(10) 0.311(11) Uani 0.823(9) 1 d D U P . .
O4 O 0.3044(11) 1.007(3) 0.5620(9) 0.400(14) Uani 0.823(9) 1 d D U P . .
O5 O 0.3361(9) 0.962(2) 0.5859(9) 0.374(13) Uani 0.823(9) 1 d D U P . .
O6 O 0.3139(8) 1.0511(16) 0.6286(8) 0.296(11) Uani 0.823(9) 1 d D U P . .
C47 C 0.3640(6) 0.9470(12) 0.6562(6) 0.201(7) Uani 0.823(9) 1 d D U P . .
C48 C 0.3566(6) 0.9131(10) 0.6955(7) 0.176(7) Uani 0.823(9) 1 d D U P . .
H48 H 0.3310 0.9115 0.6999 0.211 Uiso 0.823(9) 1 calc R U P . .
C49 C 0.3856(7) 0.8824(10) 0.7276(7) 0.172(7) Uani 0.823(9) 1 d D U P . .
H49 H 0.3806 0.8650 0.7557 0.207 Uiso 0.823(9) 1 calc R U P . .
C50 C 0.4212(7) 0.8759(18) 0.7204(9) 0.218(9) Uani 0.823(9) 1 d D U P . .
H50 H 0.4406 0.8470 0.7419 0.261 Uiso 0.823(9) 1 calc R U P . .
C51 C 0.4300(7) 0.9111(19) 0.6821(9) 0.225(9) Uani 0.823(9) 1 d D U P . .
H51 H 0.4558 0.9098 0.6781 0.270 Uiso 0.823(9) 1 calc R U P . .
C52 C 0.4011(7) 0.9484(16) 0.6494(8) 0.206(8) Uani 0.823(9) 1 d D U P . .
H52 H 0.4068 0.9741 0.6231 0.247 Uiso 0.823(9) 1 calc R U P . .
C57 C 0.1743(10) 1.569(3) 0.5573(12) 0.191(12) Uani 0.419(12) 1 d D U P B -1
H57A H 0.1622 1.6206 0.5394 0.229 Uiso 0.419(12) 1 calc R U P B -1
H57B H 0.1559 1.5411 0.5735 0.229 Uiso 0.419(12) 1 calc R U P B -1
C58 C 0.2074(10) 1.449(2) 0.5664(10) 0.172(11) Uani 0.419(12) 1 d D U P B -1
C61 C 0.2349(9) 1.396(2) 0.5505(11) 0.216(13) Uani 0.419(12) 1 d D U P B -1
C62 C 0.2361(13) 1.307(2) 0.5616(15) 0.253(16) Uani 0.419(12) 1 d D U P B -1
H62 H 0.2215 1.2880 0.5826 0.304 Uiso 0.419(12) 1 calc R U P B -1
C63 C 0.2565(15) 1.244(2) 0.5447(18) 0.264(17) Uani 0.419(12) 1 d D U P B -1
H63 H 0.2571 1.1843 0.5551 0.317 Uiso 0.419(12) 1 calc R U P B -1
C64 C 0.2764(15) 1.268(3) 0.5128(18) 0.259(18) Uani 0.419(12) 1 d D U P B -1
H64 H 0.2896 1.2237 0.4994 0.311 Uiso 0.419(12) 1 calc R U P B -1
C65 C 0.2767(16) 1.357(3) 0.5006(18) 0.249(17) Uani 0.419(12) 1 d D U P B -1
H65 H 0.2898 1.3739 0.4779 0.299 Uiso 0.419(12) 1 calc R U P B -1
C66 C 0.2580(14) 1.421(3) 0.5213(18) 0.239(16) Uani 0.419(12) 1 d D U P B -1
H66 H 0.2611 1.4831 0.5152 0.286 Uiso 0.419(12) 1 calc R U P B -1
O7 O 0.2082(10) 1.589(2) 0.5838(10) 0.191(11) Uani 0.419(12) 1 d D U P B -1
O8 O 0.2187(9) 1.503(2) 0.6013(8) 0.187(12) Uani 0.419(12) 1 d D U P B -1
O9 O 0.1905(7) 1.508(2) 0.5325(7) 0.164(10) Uani 0.419(12) 1 d D U P B -1
C90B C 0.2068(11) 1.477(3) 0.5829(17) 0.230(16) Uani 0.581(12) 1 d D U P B -2
H1B H 0.1872 1.4644 0.5554 0.276 Uiso 0.581(12) 1 calc R U P B -2
H2B H 0.2082 1.4240 0.6030 0.276 Uiso 0.581(12) 1 calc R U P B -2
C91B C 0.1957(12) 1.560(3) 0.6063(14) 0.247(17) Uani 0.581(12) 1 d D U P B -2
H3B H 0.1707 1.5515 0.6150 0.296 Uiso 0.581(12) 1 calc R U P B -2
H4B H 0.2155 1.5740 0.6334 0.296 Uiso 0.581(12) 1 calc R U P B -2
C92B C 0.1930(9) 1.636(3) 0.5721(18) 0.253(17) Uani 0.581(12) 1 d D U P B -2
H5B H 0.1753 1.6182 0.5440 0.303 Uiso 0.581(12) 1 calc R U P B -2
H6B H 0.1818 1.6900 0.5837 0.303 Uiso 0.581(12) 1 calc R U P B -2
C93B C 0.2314(11) 1.661(2) 0.5622(16) 0.225(15) Uani 0.581(12) 1 d D U P B -2
H7B H 0.2269 1.6936 0.5335 0.270 Uiso 0.581(12) 1 calc R U P B -2
H8B H 0.2445 1.7028 0.5857 0.270 Uiso 0.581(12) 1 calc R U P B -2
C94B C 0.2583(8) 1.584(3) 0.5596(15) 0.205(14) Uani 0.581(12) 1 d D U P B -2
H9B H 0.2627 1.5824 0.5287 0.246 Uiso 0.581(12) 1 calc R U P B -2
H10B H 0.2833 1.5982 0.5797 0.246 Uiso 0.581(12) 1 calc R U P B -2
C95B C 0.2463(11) 1.492(3) 0.5711(18) 0.260(17) Uani 0.581(12) 1 d D U P B -2
H11B H 0.2661 1.4709 0.5967 0.312 Uiso 0.581(12) 1 calc R U P B -2
H12B H 0.2476 1.4530 0.5455 0.312 Uiso 0.581(12) 1 calc R U P B -2
C90A C 0.7183(5) 0.296(2) 0.4936(8) 0.177(11) Uani 0.731(14) 1 d D U P C -1
H1A H 0.6943 0.3029 0.5047 0.212 Uiso 0.731(14) 1 calc R U P C -1
H2A H 0.7334 0.3518 0.4985 0.212 Uiso 0.731(14) 1 calc R U P C -1
C91A C 0.7422(11) 0.214(3) 0.5155(12) 0.285(17) Uani 0.731(14) 1 d D U P C -1
H3A H 0.7417 0.2089 0.5476 0.342 Uiso 0.731(14) 1 calc R U P C -1
H4A H 0.7693 0.2178 0.5122 0.342 Uiso 0.731(14) 1 calc R U P C -1
C92A C 0.7215(14) 0.132(3) 0.4888(18) 0.35(2) Uani 0.731(14) 1 d D U P C -1
H5A H 0.7261 0.0771 0.5075 0.419 Uiso 0.731(14) 1 calc R U P C -1
H6A H 0.6934 0.1427 0.4809 0.419 Uiso 0.731(14) 1 calc R U P C -1
C93A C 0.7373(17) 0.118(3) 0.4453(17) 0.36(2) Uani 0.731(14) 1 d D U P C -1
H7A H 0.7607 0.0799 0.4507 0.428 Uiso 0.731(14) 1 calc R U P C -1
H8A H 0.7176 0.0918 0.4208 0.428 Uiso 0.731(14) 1 calc R U P C -1
C94A C 0.7464(14) 0.217(3) 0.4359(15) 0.35(2) Uani 0.731(14) 1 d D U P C -1
H9A H 0.7494 0.2248 0.4048 0.416 Uiso 0.731(14) 1 calc R U P C -1
H10A H 0.7700 0.2377 0.4567 0.416 Uiso 0.731(14) 1 calc R U P C -1
C95A C 0.7102(13) 0.267(3) 0.4443(10) 0.310(18) Uani 0.731(14) 1 d D U P C -1
H11A H 0.7048 0.3197 0.4246 0.372 Uiso 0.731(14) 1 calc R U P C -1
H12A H 0.6875 0.2265 0.4377 0.372 Uiso 0.731(14) 1 calc R U P C -1
C90D C 0.5072(10) 1.256(3) 0.8967(15) 0.43(2) Uani 0.838(16) 1 d D U P . .
H1D H 0.4977 1.2374 0.9235 0.512 Uiso 0.838(16) 1 calc R U P . .
H2D H 0.4856 1.2863 0.8764 0.512 Uiso 0.838(16) 1 calc R U P . .
C91D C 0.5395(14) 1.326(2) 0.9117(15) 0.39(2) Uani 0.838(16) 1 d D U P . .
H3D H 0.5420 1.3665 0.8868 0.472 Uiso 0.838(16) 1 calc R U P . .
H4D H 0.5348 1.3624 0.9371 0.472 Uiso 0.838(16) 1 calc R U P . .
C92D C 0.5754(11) 1.267(4) 0.9258(16) 0.40(2) Uani 0.838(16) 1 d D U P . .
H5D H 0.5877 1.2582 0.9000 0.483 Uiso 0.838(16) 1 calc R U P . .
H6D H 0.5941 1.2969 0.9498 0.483 Uiso 0.838(16) 1 calc R U P . .
C93D C 0.5652(13) 1.176(4) 0.9424(14) 0.40(2) Uani 0.838(16) 1 d D U P . .
H7D H 0.5497 1.1859 0.9653 0.475 Uiso 0.838(16) 1 calc R U P . .
H8D H 0.5894 1.1465 0.9576 0.475 Uiso 0.838(16) 1 calc R U P . .
C94D C 0.5433(14) 1.110(2) 0.9083(18) 0.38(2) Uani 0.838(16) 1 d D U P . .
H9D H 0.5277 1.0680 0.9224 0.455 Uiso 0.838(16) 1 calc R U P . .
H10D H 0.5612 1.0743 0.8943 0.455 Uiso 0.838(16) 1 calc R U P . .
C95D C 0.5170(15) 1.170(3) 0.8731(14) 0.44(2) Uani 0.838(16) 1 d D U P . .
H11D H 0.5305 1.1863 0.8490 0.530 Uiso 0.838(16) 1 calc R U P . .
H12D H 0.4931 1.1379 0.8595 0.530 Uiso 0.838(16) 1 calc R U P . .
C93C C 0.3472(14) 1.391(3) 0.6279(16) 0.27(2) Uani 0.508(14) 1 d D U P . .
H1C H 0.3396 1.4035 0.6567 0.320 Uiso 0.508(14) 1 calc R U P . .
H2C H 0.3361 1.4380 0.6061 0.320 Uiso 0.508(14) 1 calc R U P . .
C92C C 0.3334(14) 1.299(4) 0.6106(16) 0.28(2) Uani 0.508(14) 1 d D U P . .
H3C H 0.3053 1.2944 0.6086 0.335 Uiso 0.508(14) 1 calc R U P . .
H4C H 0.3383 1.2907 0.5802 0.335 Uiso 0.508(14) 1 calc R U P . .
C91C C 0.3536(17) 1.226(3) 0.6409(19) 0.28(2) Uani 0.508(14) 1 d D U P . .
H5C H 0.3594 1.1776 0.6213 0.337 Uiso 0.508(14) 1 calc R U P . .
H6C H 0.3345 1.2017 0.6572 0.337 Uiso 0.508(14) 1 calc R U P . .
C90C C 0.3901(17) 1.243(3) 0.6754(17) 0.29(2) Uani 0.508(14) 1 d D U P . .
H7C H 0.4106 1.2039 0.6686 0.344 Uiso 0.508(14) 1 calc R U P . .
H8C H 0.3856 1.2248 0.7050 0.344 Uiso 0.508(14) 1 calc R U P . .
C95C C 0.4048(12) 1.339(4) 0.6790(15) 0.28(2) Uani 0.508(14) 1 d D U P . .
H9C H 0.4333 1.3387 0.6872 0.340 Uiso 0.508(14) 1 calc R U P . .
H10C H 0.3951 1.3706 0.7028 0.340 Uiso 0.508(14) 1 calc R U P . .
C94C C 0.3915(14) 1.389(3) 0.6343(19) 0.29(2) Uani 0.508(14) 1 d D U P . .
H11C H 0.3994 1.3559 0.6095 0.346 Uiso 0.508(14) 1 calc R U P . .
H12C H 0.4023 1.4500 0.6359 0.346 Uiso 0.508(14) 1 calc R U P . .
N1 N 0.76456(13) 0.6892(3) 0.68826(16) 0.0377(9) Uani 1 1 d . . . . .
N2 N 0.81834(12) 0.6771(3) 0.74854(16) 0.0385(10) Uani 1 1 d . . . . .
N3 N 0.42459(13) 0.7769(3) 0.56262(15) 0.0395(10) Uani 1 1 d . . . . .
N4 N 0.77906(12) 0.5499(3) 0.72620(16) 0.0364(9) Uani 1 1 d . . . . .
N5 N 0.47505(13) 0.7285(3) 0.52870(15) 0.0394(10) Uani 1 1 d . . . . .
N6 N 0.46013(13) 0.6464(3) 0.58982(16) 0.0411(10) Uani 1 1 d . . . . .
N7 N 0.43087(16) 1.0181(4) 0.45127(17) 0.0509(12) Uani 1 1 d . . . . .
N8 N 0.87903(15) 0.4450(3) 0.85776(19) 0.0500(13) Uani 1 1 d . . . . .
N9 N 0.66587(14) 0.4698(3) 0.60656(19) 0.0504(13) Uani 1 1 d . . . . .
N10 N 0.35771(15) 0.6589(3) 0.67940(18) 0.0460(11) Uani 1 1 d . . . . .
N11 N 0.81342(15) 1.0056(3) 0.72076(18) 0.0466(11) Uani 1 1 d . . . . .
N12 N 0.57627(14) 0.4893(4) 0.55817(18) 0.0510(12) Uani 1 1 d . . . . .
Zn1 Zn 0.82452(3) 1.14168(5) 0.72623(3) 0.0482(2) Uani 1 1 d . . . . .
Zn2A Zn 0.9209(2) 0.3775(7) 0.9039(2) 0.0319(8) Uani 0.4613 1 d . . P . .
Zn2B Zn 0.9138(2) 0.3758(7) 0.9091(3) 0.0557(19) Uani 0.5387 1 d . . P . .
Zn3A Zn 0.6222(3) 0.4102(9) 0.5552(2) 0.058(2) Uani 0.4764 1 d . . P . .
Zn3B Zn 0.6238(3) 0.4046(7) 0.5661(2) 0.0402(8) Uani 0.5236 1 d . . P . .
I1A I 0.86902(5) 1.16635(9) 0.80432(6) 0.0545(3) Uani 0.819 1 d . . P . .
I1B I 0.8615(3) 1.1666(6) 0.7946(3) 0.073(3) Uani 0.1811 1 d . . P . .
I2A I 0.7604(2) 1.2255(5) 0.6933(2) 0.0706(15) Uani 0.4428 1 d . . P . .
I2B I 0.76430(15) 1.2341(4) 0.70354(18) 0.0545(6) Uani 0.5572 1 d . . P . .
I3A I 0.97679(14) 0.3552(4) 0.86712(13) 0.0555(6) Uani 0.4613 1 d . . P . .
I3B I 0.97207(13) 0.3419(3) 0.87387(12) 0.0827(10) Uani 0.5387 1 d . . P . .
I4A I 0.88681(7) 0.25798(18) 0.94018(8) 0.0506(4) Uani 0.4613 1 d . . P . .
I4B I 0.87655(9) 0.2674(2) 0.94680(10) 0.0839(9) Uani 0.5387 1 d . . P . .
I5A I 0.61299(11) 0.2614(3) 0.58986(13) 0.0928(11) Uani 0.4764 1 d . . P . .
I5B I 0.60610(10) 0.2599(3) 0.60292(11) 0.0639(5) Uani 0.5236 1 d . . P . .
I6A I 0.64255(13) 0.4361(3) 0.48066(12) 0.0824(10) Uani 0.4764 1 d . . P . .
I6B I 0.64305(11) 0.4088(2) 0.49145(10) 0.0707(7) Uani 0.5236 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 0.0181 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'
I I -0.3257 6.8362 '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'
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
N12 C1 C2 122.9(7) . .
N12 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 119.6(6) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 118.2(6) . .
C2 C3 C6 122.1(5) . .
C4 C3 C6 119.6(6) . .
C3 C4 C5 118.4(8) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N12 C5 C4 123.7(7) . .
N12 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N6 C6 N5 125.6(5) . .
N6 C6 C3 117.9(5) . .
N5 C6 C3 116.5(5) . .
N6 C7 N3 125.6(5) . .
N6 C7 C11 117.1(5) . .
N3 C7 C11 117.3(5) . .
N3 C8 N5 125.3(5) . .
N3 C8 C16 117.3(5) . .
N5 C8 C16 117.4(5) . .
N10 C9 C10 123.6(6) . .
N10 C9 H9 118.2 . .
C10 C9 H9 118.2 . .
C9 C10 C11 119.0(6) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C10 C11 C12 117.1(6) . .
C10 C11 C7 121.2(5) . .
C12 C11 C7 121.6(5) . .
C13 C12 C11 119.9(6) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 N10 123.3(6) . .
C12 C13 H13 118.3 . .
N10 C13 H13 118.3 . .
N7 C14 C15 123.4(7) . .
N7 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C14 C15 C16 119.0(7) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 117.8(6) . .
C17 C16 C8 121.6(5) . .
C15 C16 C8 120.5(6) . .
C16 C17 C18 119.3(6) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
N7 C18 C17 122.4(6) . .
N7 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
N9 C19 C20 122.8(6) . .
N9 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C21 C20 C19 119.1(6) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C22 118.5(5) . .
C20 C21 C24 122.1(5) . .
C22 C21 C24 119.5(5) . .
C23 C22 C21 118.6(6) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
N9 C23 C22 123.5(6) . .
N9 C23 H23 118.3 . .
C22 C23 H23 118.3 . .
N4 C24 N1 125.2(5) . .
N4 C24 C21 116.4(5) . .
N1 C24 C21 118.4(5) . .
N1 C25 N2 125.5(5) . .
N1 C25 C29 118.6(5) . .
N2 C25 C29 115.8(5) . .
N4 C26 N2 125.2(5) . .
N4 C26 C34 118.1(5) . .
N2 C26 C34 116.7(5) . .
N11 C27 C28 122.7(6) . .
N11 C27 H27 118.7 . .
C28 C27 H27 118.7 . .
C29 C28 C27 119.4(6) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 118.1(5) . .
C28 C29 C25 122.6(5) . .
C30 C29 C25 119.3(5) . .
C29 C30 C31 119.2(6) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
N11 C31 C30 122.8(6) . .
N11 C31 H31 118.6 . .
C30 C31 H31 118.6 . .
N8 C32 C33 121.5(5) . .
N8 C32 H32 119.2 . .
C33 C32 H32 119.2 . .
C32 C33 C34 119.7(5) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C35 C34 C33 118.5(5) . .
C35 C34 C26 119.5(5) . .
C33 C34 C26 122.0(5) . .
C34 C35 C36 118.7(6) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
N8 C36 C35 122.9(6) . .
N8 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
O1 C37 O3 106.0(18) . .
O1 C37 H37A 110.5 . .
O3 C37 H37A 110.5 . .
O1 C37 H37B 110.5 . .
O3 C37 H37B 110.5 . .
H37A C37 H37B 108.7 . .
O2 C38 O3 104.6(16) . .
O2 C38 C39 113.0(19) . .
O3 C38 C39 111.0(18) . .
C37 O1 O2 100.8(17) . .
C38 O2 O1 99.8(16) . .
C37 O3 C38 104.4(17) . .
C40 C39 C44 120.0 . .
C40 C39 C38 114.3(12) . .
C44 C39 C38 125.5(13) . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C39 120.0 . .
C43 C44 H44 120.0 . .
C39 C44 H44 120.0 . .
O4 C45 O6 100(2) . .
O4 C45 C46 73.7(15) . .
O6 C45 C46 42.6(11) . .
O4 C45 H45A 111.7 . .
O6 C45 H45A 111.7 . .
C46 C45 H45A 91.5 . .
O4 C45 H45B 111.7 . .
O6 C45 H45B 111.7 . .
C46 C45 H45B 153.1 . .
H45A C45 H45B 109.4 . .
O5 C46 O6 103(2) . .
O5 C46 C47 105(2) . .
O6 C46 C47 117(2) . .
O5 C46 C45 78.0(14) . .
O6 C46 C45 43.5(12) . .
C47 C46 C45 160(2) . .
C45 O4 O5 108(2) . .
C46 O5 O4 100.1(18) . .
C46 O6 C45 94(2) . .
C52 C47 C48 120.2(16) . .
C52 C47 C46 131(2) . .
C48 C47 C46 108.3(19) . .
C49 C48 C47 120.3(17) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
C50 C49 C48 120.8(18) . .
C50 C49 H49 119.6 . .
C48 C49 H49 119.6 . .
C49 C50 C51 120(2) . .
C49 C50 H50 119.8 . .
C51 C50 H50 119.8 . .
C50 C51 C52 120(2) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C47 C52 C51 117.9(18) . .
C47 C52 H52 121.1 . .
C51 C52 H52 121.1 . .
O7 C57 O9 93(2) . .
O7 C57 H57A 113.1 . .
O9 C57 H57A 113.1 . .
O7 C57 H57B 113.1 . .
O9 C57 H57B 113.1 . .
H57A C57 H57B 110.5 . .
O8 C58 O9 103(2) . .
O8 C58 C61 120(3) . .
O9 C58 C61 108(2) . .
C62 C61 C66 115(2) . .
C62 C61 C58 116(2) . .
C66 C61 C58 128(2) . .
C63 C62 C61 125(2) . .
C63 C62 H62 117.6 . .
C61 C62 H62 117.6 . .
C62 C63 C64 120(2) . .
C62 C63 H63 120.1 . .
C64 C63 H63 120.1 . .
C63 C64 C65 118(2) . .
C63 C64 H64 120.8 . .
C65 C64 H64 120.8 . .
C64 C65 C66 121(2) . .
C64 C65 H65 119.7 . .
C66 C65 H65 119.7 . .
C61 C66 C65 121(2) . .
C61 C66 H66 119.7 . .
C65 C66 H66 119.7 . .
C57 O7 O8 99(2) . .
C58 O8 O7 103.3(19) . .
C57 O9 C58 100(2) . .
C91B C90B C95B 109(2) . .
C91B C90B H1B 109.9 . .
C95B C90B H1B 109.9 . .
C91B C90B H2B 109.9 . .
C95B C90B H2B 109.9 . .
H1B C90B H2B 108.3 . .
C92B C91B C90B 106(2) . .
C92B C91B H3B 110.6 . .
C90B C91B H3B 110.6 . .
C92B C91B H4B 110.6 . .
C90B C91B H4B 110.6 . .
H3B C91B H4B 108.7 . .
C93B C92B C91B 113(2) . .
C93B C92B H5B 109.0 . .
C91B C92B H5B 109.0 . .
C93B C92B H6B 109.0 . .
C91B C92B H6B 109.0 . .
H5B C92B H6B 107.8 . .
C94B C93B C92B 116(2) . .
C94B C93B H7B 108.2 . .
C92B C93B H7B 108.2 . .
C94B C93B H8B 108.2 . .
C92B C93B H8B 108.2 . .
H7B C93B H8B 107.4 . .
C95B C94B C93B 117.8(19) . .
C95B C94B H9B 107.8 . .
C93B C94B H9B 107.8 . .
C95B C94B H10B 107.8 . .
C93B C94B H10B 107.8 . .
H9B C94B H10B 107.2 . .
C94B C95B C90B 121(2) . .
C94B C95B H11B 107.1 . .
C90B C95B H11B 107.1 . .
C94B C95B H12B 107.1 . .
C90B C95B H12B 107.1 . .
H11B C95B H12B 106.8 . .
C95A C90A C91A 100.0(19) . .
C95A C90A H1A 111.8 . .
C91A C90A H1A 111.8 . .
C95A C90A H2A 111.8 . .
C91A C90A H2A 111.8 . .
H1A C90A H2A 109.5 . .
C90A C91A C92A 104(2) . .
C90A C91A H3A 111.0 . .
C92A C91A H3A 111.0 . .
C90A C91A H4A 111.0 . .
C92A C91A H4A 111.0 . .
H3A C91A H4A 109.0 . .
C93A C92A C91A 109(2) . .
C93A C92A H5A 109.8 . .
C91A C92A H5A 109.8 . .
C93A C92A H6A 109.8 . .
C91A C92A H6A 109.8 . .
H5A C92A H6A 108.2 . .
C94A C93A C92A 99.1(19) . .
C94A C93A H7A 112.0 . .
C92A C93A H7A 112.0 . .
C94A C93A H8A 112.0 . .
C92A C93A H8A 112.0 . .
H7A C93A H8A 109.6 . .
C93A C94A C95A 102(2) . .
C93A C94A H9A 111.3 . .
C95A C94A H9A 111.3 . .
C93A C94A H10A 111.3 . .
C95A C94A H10A 111.3 . .
H9A C94A H10A 109.2 . .
C90A C95A C94A 108(2) . .
C90A C95A H11A 110.2 . .
C94A C95A H11A 110.2 . .
C90A C95A H12A 110.2 . .
C94A C95A H12A 110.2 . .
H11A C95A H12A 108.5 . .
C95D C90D C91D 118(2) . .
C95D C90D H1D 107.8 . .
C91D C90D H1D 107.8 . .
C95D C90D H2D 107.8 . .
C91D C90D H2D 107.8 . .
H1D C90D H2D 107.1 . .
C92D C91D C90D 102(2) . .
C92D C91D H3D 111.3 . .
C90D C91D H3D 111.3 . .
C92D C91D H4D 111.3 . .
C90D C91D H4D 111.3 . .
H3D C91D H4D 109.2 . .
C93D C92D C91D 112(2) . .
C93D C92D H5D 109.3 . .
C91D C92D H5D 109.3 . .
C93D C92D H6D 109.3 . .
C91D C92D H6D 109.3 . .
H5D C92D H6D 108.0 . .
C92D C93D C94D 118(3) . .
C92D C93D H7D 107.8 . .
C94D C93D H7D 107.8 . .
C92D C93D H8D 107.8 . .
C94D C93D H8D 107.8 . .
H7D C93D H8D 107.1 . .
C93D C94D C95D 104(2) . .
C93D C94D H9D 111.0 . .
C95D C94D H9D 111.0 . .
C93D C94D H10D 111.0 . .
C95D C94D H10D 111.0 . .
H9D C94D H10D 109.0 . .
C90D C95D C94D 109(2) . .
C90D C95D H11D 110.0 . .
C94D C95D H11D 110.0 . .
C90D C95D H12D 110.0 . .
C94D C95D H12D 110.0 . .
H11D C95D H12D 108.4 . .
C92C C93C C94C 106(2) . .
C92C C93C H1C 110.6 . .
C94C C93C H1C 110.6 . .
C92C C93C H2C 110.6 . .
C94C C93C H2C 110.6 . .
H1C C93C H2C 108.7 . .
C91C C92C C93C 111(2) . .
C91C C92C H3C 109.4 . .
C93C C92C H3C 109.4 . .
C91C C92C H4C 109.4 . .
C93C C92C H4C 109.4 . .
H3C C92C H4C 108.0 . .
C92C C91C C90C 122(2) . .
C92C C91C H5C 106.7 . .
C90C C91C H5C 106.7 . .
C92C C91C H6C 106.7 . .
C90C C91C H6C 106.7 . .
H5C C91C H6C 106.6 . .
C91C C90C C95C 116(2) . .
C91C C90C H7C 108.3 . .
C95C C90C H7C 108.3 . .
C91C C90C H8C 108.3 . .
C95C C90C H8C 108.3 . .
H7C C90C H8C 107.4 . .
C90C C95C C94C 111(2) . .
C90C C95C H9C 109.5 . .
C94C C95C H9C 109.5 . .
C90C C95C H10C 109.5 . .
C94C C95C H10C 109.5 . .
H9C C95C H10C 108.1 . .
C95C C94C C93C 104(2) . .
C95C C94C H11C 111.0 . .
C93C C94C H11C 111.0 . .
C95C C94C H12C 111.0 . .
C93C C94C H12C 111.0 . .
H11C C94C H12C 109.0 . .
C25 N1 C24 114.4(5) . .
C25 N2 C26 114.8(5) . .
C8 N3 C7 115.0(5) . .
C26 N4 C24 114.6(5) . .
C8 N5 C6 114.2(5) . .
C7 N6 C6 114.2(5) . .
C14 N7 C18 118.0(6) . .
C14 N7 Zn2B 114.1(5) . 8_465
C18 N7 Zn2B 127.5(5) . 8_465
C14 N7 Zn2A 122.8(5) . 8_465
C18 N7 Zn2A 118.7(5) . 8_465
Zn2B N7 Zn2A 8.8(4) 8_465 8_465
C36 N8 C32 118.7(5) . .
C36 N8 Zn2B 120.5(5) . .
C32 N8 Zn2B 120.9(5) . .
C36 N8 Zn2A 115.5(5) . .
C32 N8 Zn2A 125.1(5) . .
Zn2B N8 Zn2A 8.9(4) . .
C23 N9 C19 117.6(5) . .
C23 N9 Zn3B 120.0(5) . .
C19 N9 Zn3B 122.4(5) . .
C23 N9 Zn3A 126.7(5) . .
C19 N9 Zn3A 115.5(5) . .
Zn3B N9 Zn3A 8.1(5) . .
C9 N10 C13 117.1(6) . .
C9 N10 Zn1 119.9(4) . 3_445
C13 N10 Zn1 122.8(4) . 3_445
C27 N11 C31 117.8(5) . .
C27 N11 Zn1 123.5(4) . .
C31 N11 Zn1 118.7(4) . .
C5 N12 C1 117.1(6) . .
C5 N12 Zn3A 124.6(5) . .
C1 N12 Zn3A 118.3(5) . .
C5 N12 Zn3B 115.4(5) . .
C1 N12 Zn3B 127.4(5) . .
Zn3A N12 Zn3B 9.3(4) . .
N10 Zn1 N11 101.2(2) 3 .
N10 Zn1 I1B 108.6(3) 3 .
N11 Zn1 I1B 107.5(3) . .
N10 Zn1 I2B 108.6(2) 3 .
N11 Zn1 I2B 112.3(2) . .
I1B Zn1 I2B 117.4(3) . .
N10 Zn1 I1A 107.23(17) 3 .
N11 Zn1 I1A 106.38(16) . .
I1B Zn1 I1A 2.1(3) . .
I2B Zn1 I1A 119.53(13) . .
N10 Zn1 I2A 104.7(2) 3 .
N11 Zn1 I2A 107.7(2) . .
I1B Zn1 I2A 124.7(3) . .
I2B Zn1 I2A 7.3(3) . .
I1A Zn1 I2A 126.83(16) . .
N8 Zn2A N7 95.8(4) . 8_566
N8 Zn2A I3B 110.9(4) . .
N7 Zn2A I3B 114.8(4) 8_566 .
N8 Zn2A I3A 106.3(4) . .
N7 Zn2A I3A 111.9(4) 8_566 .
I3B Zn2A I3A 6.3(2) . .
N8 Zn2A I4A 107.3(4) . .
N7 Zn2A I4A 104.2(3) 8_566 .
I3B Zn2A I4A 120.7(4) . .
I3A Zn2A I4A 126.9(4) . .
N8 Zn2A I4B 102.2(4) . .
N7 Zn2A I4B 98.2(3) 8_566 .
I3B Zn2A I4B 129.4(4) . .
I3A Zn2A I4B 135.6(4) . .
I4A Zn2A I4B 8.70(10) . .
N7 Zn2B N8 98.2(5) 8_566 .
N7 Zn2B I4A 115.0(4) 8_566 .
N8 Zn2B I4A 117.5(4) . .
N7 Zn2B I4B 108.7(4) 8_566 .
N8 Zn2B I4B 112.5(4) . .
I4A Zn2B I4B 10.06(10) . .
N7 Zn2B I3B 105.0(4) 8_566 .
N8 Zn2B I3B 100.7(4) . .
I4A Zn2B I3B 117.7(4) . .
I4B Zn2B I3B 127.7(4) . .
N7 Zn2B I3A 102.3(4) 8_566 .
N8 Zn2B I3A 96.6(3) . .
I4A Zn2B I3A 123.0(4) . .
I4B Zn2B I3A 133.0(4) . .
I3B Zn2B I3A 5.41(19) . .
N12 Zn3A N9 100.9(5) . .
N12 Zn3A I6B 117.6(4) . .
N9 Zn3A I6B 108.8(6) . .
N12 Zn3A I5A 108.5(6) . .
N9 Zn3A I5A 101.3(4) . .
I6B Zn3A I5A 117.3(5) . .
N12 Zn3A I6A 109.4(4) . .
N9 Zn3A I6A 107.0(5) . .
I6B Zn3A I6A 9.61(17) . .
I5A Zn3A I6A 126.5(5) . .
N12 Zn3A I5B 100.8(5) . .
N9 Zn3A I5B 98.4(3) . .
I6B Zn3A I5B 126.3(5) . .
I5A Zn3A I5B 9.13(14) . .
I6A Zn3A I5B 135.4(5) . .
N9 Zn3B N12 105.1(5) . .
N9 Zn3B I5A 114.2(4) . .
N12 Zn3B I5A 114.3(5) . .
N9 Zn3B I6B 104.0(4) . .
N12 Zn3B I6B 104.3(3) . .
I5A Zn3B I6B 113.7(4) . .
N9 Zn3B I5B 111.1(3) . .
N12 Zn3B I5B 107.0(4) . .
I5A Zn3B I5B 10.37(15) . .
I6B Zn3B I5B 123.7(4) . .
N9 Zn3B I6A 101.5(4) . .
N12 Zn3B I6A 97.6(3) . .
I5A Zn3B I6A 121.5(4) . .
I6B Zn3B I6A 8.27(15) . .
I5B Zn3B I6A 131.4(4) . .
Zn2A I3A Zn2B 1.4(4) . .
Zn2A I3B Zn2B 2.3(5) . .
Zn2B I4A Zn2A 5.3(4) . .
Zn2B I4B Zn2A 3.9(4) . .
I5B I5A Zn3B 115.0(10) . .
I5B I5A Zn3A 119.6(10) . .
Zn3B I5A Zn3A 6.5(4) . .
I5A I5B Zn3B 54.6(9) . .
I5A I5B Zn3A 51.2(9) . .
Zn3B I5B Zn3A 5.4(3) . .
I6B I6A Zn3A 45.4(9) . .
I6B I6A Zn3B 43.9(8) . .
Zn3A I6A Zn3B 3.0(4) . .
I6A I6B Zn3A 125.0(10) . .
I6A I6B Zn3B 127.8(10) . .
Zn3A I6B Zn3B 4.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N12 1.311(9) .
C1 C2 1.391(9) .
C1 H1 0.9500 .
C2 C3 1.351(9) .
C2 H2 0.9500 .
C3 C4 1.354(10) .
C3 C6 1.487(8) .
C4 C5 1.400(12) .
C4 H4 0.9500 .
C5 N12 1.303(11) .
C5 H5 0.9500 .
C6 N6 1.339(8) .
C6 N5 1.346(7) .
C7 N6 1.328(8) .
C7 N3 1.341(7) .
C7 C11 1.475(8) .
C8 N3 1.327(8) .
C8 N5 1.337(8) .
C8 C16 1.478(8) .
C9 N10 1.340(9) .
C9 C10 1.365(10) .
C9 H9 0.9500 .
C10 C11 1.381(9) .
C10 H10 0.9500 .
C11 C12 1.412(9) .
C12 C13 1.334(10) .
C12 H12 0.9500 .
C13 N10 1.343(9) .
C13 H13 0.9500 .
C14 N7 1.325(11) .
C14 C15 1.363(11) .
C14 H14 0.9500 .
C15 C16 1.402(9) .
C15 H15 0.9500 .
C16 C17 1.374(9) .
C17 C18 1.384(9) .
C17 H17 0.9500 .
C18 N7 1.339(9) .
C18 H18 0.9500 .
C19 N9 1.335(9) .
C19 C20 1.389(9) .
C19 H19 0.9500 .
C20 C21 1.364(8) .
C20 H20 0.9500 .
C21 C22 1.397(9) .
C21 C24 1.483(7) .
C22 C23 1.368(8) .
C22 H22 0.9500 .
C23 N9 1.331(9) .
C23 H23 0.9500 .
C24 N4 1.337(7) .
C24 N1 1.347(7) .
C25 N1 1.328(7) .
C25 N2 1.335(7) .
C25 C29 1.488(8) .
C26 N4 1.333(7) .
C26 N2 1.336(7) .
C26 C34 1.475(7) .
C27 N11 1.323(9) .
C27 C28 1.391(9) .
C27 H27 0.9500 .
C28 C29 1.369(8) .
C28 H28 0.9500 .
C29 C30 1.376(9) .
C30 C31 1.381(9) .
C30 H30 0.9500 .
C31 N11 1.335(8) .
C31 H31 0.9500 .
C32 N8 1.341(7) .
C32 C33 1.378(8) .
C32 H32 0.9500 .
C33 C34 1.391(8) .
C33 H33 0.9500 .
C34 C35 1.369(8) .
C35 C36 1.391(9) .
C35 H35 0.9500 .
C36 N8 1.329(9) .
C36 H36 0.9500 .
C37 O1 1.33(2) .
C37 O3 1.38(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O2 1.35(2) .
C38 O3 1.390(19) .
C38 C39 1.42(2) .
O1 O2 1.41(2) .
C39 C40 1.3900 .
C39 C44 1.3900 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 O4 1.33(2) .
C45 O6 1.40(2) .
C45 C46 2.03(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O5 1.35(2) .
C46 O6 1.38(2) .
C46 C47 1.41(3) .
O4 O5 1.38(2) .
C47 C52 1.378(16) .
C47 C48 1.380(16) .
C48 C49 1.343(17) .
C48 H48 0.9500 .
C49 C50 1.333(17) .
C49 H49 0.9500 .
C50 C51 1.379(17) .
C50 H50 0.9500 .
C51 C52 1.391(17) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C57 O7 1.34(2) .
C57 O9 1.39(2) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 O8 1.33(2) .
C58 O9 1.39(2) .
C58 C61 1.42(3) .
C61 C62 1.370(18) .
C61 C66 1.389(18) .
C62 C63 1.351(18) .
C62 H62 0.9500 .
C63 C64 1.364(18) .
C63 H63 0.9500 .
C64 C65 1.379(18) .
C64 H64 0.9500 .
C65 C66 1.399(18) .
C65 H65 0.9500 .
C66 H66 0.9500 .
O7 O8 1.41(2) .
C90B C91B 1.53(2) .
C90B C95B 1.538(19) .
C90B H1B 0.9900 .
C90B H2B 0.9900 .
C91B C92B 1.53(2) .
C91B H3B 0.9900 .
C91B H4B 0.9900 .
C92B C93B 1.507(19) .
C92B H5B 0.9900 .
C92B H6B 0.9900 .
C93B C94B 1.501(18) .
C93B H7B 0.9900 .
C93B H8B 0.9900 .
C94B C95B 1.501(19) .
C94B H9B 0.9900 .
C94B H10B 0.9900 .
C95B H11B 0.9900 .
C95B H12B 0.9900 .
C90A C95A 1.538(19) .
C90A C91A 1.558(19) .
C90A H1A 0.9900 .
C90A H2A 0.9900 .
C91A C92A 1.564(19) .
C91A H3A 0.9900 .
C91A H4A 0.9900 .
C92A C93A 1.56(2) .
C92A H5A 0.9900 .
C92A H6A 0.9900 .
C93A C94A 1.55(2) .
C93A H7A 0.9900 .
C93A H8A 0.9900 .
C94A C95A 1.553(19) .
C94A H9A 0.9900 .
C94A H10A 0.9900 .
C95A H11A 0.9900 .
C95A H12A 0.9900 .
C90D C95D 1.545(19) .
C90D C91D 1.549(19) .
C90D H1D 0.9900 .
C90D H2D 0.9900 .
C91D C92D 1.539(19) .
C91D H3D 0.9900 .
C91D H4D 0.9900 .
C92D C93D 1.517(19) .
C92D H5D 0.9900 .
C92D H6D 0.9900 .
C93D C94D 1.524(19) .
C93D H7D 0.9900 .
C93D H8D 0.9900 .
C94D C95D 1.558(19) .
C94D H9D 0.9900 .
C94D H10D 0.9900 .
C95D H11D 0.9900 .
C95D H12D 0.9900 .
C93C C92C 1.52(2) .
C93C C94C 1.55(2) .
C93C H1C 0.9900 .
C93C H2C 0.9900 .
C92C C91C 1.508(19) .
C92C H3C 0.9900 .
C92C H4C 0.9900 .
C91C C90C 1.512(19) .
C91C H5C 0.9900 .
C91C H6C 0.9900 .
C90C C95C 1.518(19) .
C90C H7C 0.9900 .
C90C H8C 0.9900 .
C95C C94C 1.54(2) .
C95C H9C 0.9900 .
C95C H10C 0.9900 .
C94C H11C 0.9900 .
C94C H12C 0.9900 .
N7 Zn2B 2.052(11) 8_465
N7 Zn2A 2.105(11) 8_465
N8 Zn2B 2.060(10) .
N8 Zn2A 2.083(9) .
N9 Zn3B 1.982(10) .
N9 Zn3A 2.154(11) .
N10 Zn1 2.055(5) 3_445
N11 Zn1 2.069(5) .
N12 Zn3A 2.032(13) .
N12 Zn3B 2.084(11) .
Zn1 N10 2.055(5) 3
Zn1 I1B 2.254(8) .
Zn1 I2B 2.517(5) .
Zn1 I1A 2.599(2) .
Zn1 I2A 2.609(8) .
Zn2A N7 2.106(11) 8_566
Zn2A I3B 2.267(10) .
Zn2A I3A 2.504(9) .
Zn2A I4A 2.539(9) .
Zn2A I4B 2.788(9) .
Zn2B N7 2.052(11) 8_566
Zn2B I4A 2.303(10) .
Zn2B I4B 2.520(9) .
Zn2B I3B 2.576(8) .
Zn2B I3A 2.821(9) .
Zn3A I6B 2.228(11) .
Zn3A I5A 2.512(13) .
Zn3A I6A 2.564(10) .
Zn3A I5B 2.800(13) .
Zn3B I5A 2.316(11) .
Zn3B I6B 2.520(8) .
Zn3B I5B 2.574(10) .
Zn3B I6A 2.870(8) .
I5A I5B 0.511(5) .
I6A I6B 0.522(5) .
