#------------------------------------------------------------------------------
#$Date: 2019-11-25 14:24:52 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130696.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_4130696
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            'C52.6 H59.36 I6.02 N12 O2.55 Zn3'
_chemical_formula_weight         1860.31
_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                 99.307(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.440(2)
_cell_length_b                   14.9178(8)
_cell_length_c                   29.894(2)
_cell_measurement_reflns_used    5953
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      71.9610
_cell_measurement_theta_min      4.2660
_cell_volume                     15156.4(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.636
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    20.681
_exptl_absorpt_correction_T_max  0.250
_exptl_absorpt_correction_T_min  0.063
_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    1.630
_exptl_crystal_description       Block
_exptl_crystal_F_000             7107
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.000063(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         13377
_refine_ls_number_restraints     1282
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0969
_refine_ls_shift/su_max          1.829
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1407P)²+121.7301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.3075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7726
_reflns_number_total             13377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05817_si_005.cif
_cod_data_source_block           exp_437_a
_cod_original_cell_volume        15156.7(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C52.60 H59.36 I6.02 N12 O2.55 Zn3'
_cod_database_code               4130696
_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   0.037
_shelx_estimated_absorpt_t_max   0.190
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 0.3069(6) 0.5774(11) 0.3648(9) 0.156(8) Uani 1 1 d . U . . .
H1 H 0.3128 0.6384 0.3597 0.187 Uiso 1 1 calc R U . . .
C2 C 0.2781(5) 0.5358(9) 0.3360(7) 0.128(6) Uani 1 1 d . U . . .
H2 H 0.2640 0.5684 0.3113 0.154 Uiso 1 1 calc R U . . .
C3 C 0.2690(5) 0.4484(9) 0.3417(7) 0.118(6) Uani 1 1 d . U . . .
C4 C 0.2898(5) 0.4028(10) 0.3780(7) 0.131(6) Uani 1 1 d . U . . .
H4 H 0.2843 0.3418 0.3837 0.157 Uiso 1 1 calc R U . . .
C5 C 0.3188(6) 0.4489(10) 0.4056(8) 0.154(7) Uani 1 1 d . U . . .
H5 H 0.3337 0.4171 0.4300 0.185 Uiso 1 1 calc R U . . .
C6 C 0.2379(5) 0.4040(8) 0.3098(6) 0.107(5) Uani 1 1 d . U . . .
C7 C 0.1887(4) 0.4149(8) 0.2497(6) 0.095(5) Uani 1 1 d . U . . .
C8 C 0.2026(5) 0.2830(8) 0.2843(6) 0.102(5) Uani 1 1 d . U . . .
C9 C 0.2126(5) 0.0340(10) 0.3057(6) 0.116(6) Uani 1 1 d . U . . .
H9 H 0.2297 -0.0062 0.3241 0.139 Uiso 1 1 calc R U . . .
C10 C 0.2203(6) 0.1256(10) 0.3110(7) 0.123(7) Uani 1 1 d . U . . .
H10 H 0.2422 0.1462 0.3318 0.148 Uiso 1 1 calc R U . . .
C11 C 0.1956(5) 0.1855(9) 0.2855(6) 0.107(5) Uani 1 1 d . U . . .
C12 C 0.1639(5) 0.1472(9) 0.2556(6) 0.114(6) Uani 1 1 d . U . . .
H12 H 0.1456 0.1851 0.2373 0.137 Uiso 1 1 calc R U . . .
C13 C 0.1591(5) 0.0563(10) 0.2526(7) 0.121(7) Uani 1 1 d . U . . .
H13 H 0.1376 0.0323 0.2322 0.145 Uiso 1 1 calc R U . . .
C14 C 0.1481(4) 0.6001(9) 0.1706(5) 0.093(5) Uani 1 1 d . U . . .
H14 H 0.1530 0.6617 0.1658 0.112 Uiso 1 1 calc R U . . .
C15 C 0.1711(5) 0.5559(8) 0.2065(6) 0.099(5) Uani 1 1 d . U . . .
H15 H 0.1905 0.5874 0.2268 0.119 Uiso 1 1 calc R U . . .
C16 C 0.1653(4) 0.4675(8) 0.2118(6) 0.103(5) Uani 1 1 d . U . . .
C17 C 0.1371(6) 0.4260(10) 0.1831(8) 0.158(9) Uani 1 1 d . U . . .
H17 H 0.1319 0.3641 0.1870 0.189 Uiso 1 1 calc R U . . .
C18 C 0.1153(6) 0.4735(10) 0.1478(8) 0.155(8) Uani 1 1 d . U . . .
H18 H 0.0966 0.4426 0.1264 0.186 Uiso 1 1 calc R U . . .
N1 N 0.3274(4) 0.5332(8) 0.4008(7) 0.145(6) Uani 1 1 d . U . . .
N2 N 0.2182(3) 0.4559(7) 0.2768(5) 0.098(4) Uani 1 1 d . U . . .
N3 N 0.1793(3) 0.3283(7) 0.2522(4) 0.092(4) Uani 1 1 d . U . . .
N4 N 0.2313(3) 0.3172(7) 0.3145(4) 0.092(4) Uani 1 1 d . U . . .
N5 N 0.1842(4) 0.0000(8) 0.2779(5) 0.115(5) Uani 1 1 d . U . . .
N6 N 0.1199(4) 0.5596(7) 0.1432(4) 0.094(4) Uani 1 1 d . U . . .
C19 C 0.4303(5) 0.4676(10) 0.4894(7) 0.125(5) Uani 1 1 d . U . . .
H19 H 0.4194 0.4745 0.5164 0.150 Uiso 1 1 calc R U . . .
C20 C 0.4634(5) 0.4097(10) 0.4892(7) 0.114(4) Uani 1 1 d . U . . .
H20 H 0.4745 0.3791 0.5161 0.137 Uiso 1 1 calc R U . . .
C21 C 0.4780(5) 0.3990(10) 0.4526(7) 0.113(4) Uani 1 1 d . U . . .
C22 C 0.4607(6) 0.4444(13) 0.4151(9) 0.141(5) Uani 1 1 d . U . . .
H22 H 0.4712 0.4384 0.3878 0.169 Uiso 1 1 calc R U . . .
C23 C 0.4296(7) 0.4967(15) 0.4156(10) 0.154(6) Uani 1 1 d . U . . .
H23 H 0.4178 0.5240 0.3880 0.185 Uiso 1 1 calc R U . . .
C24 C 0.5121(5) 0.3409(9) 0.4515(6) 0.102(3) Uani 1 1 d . U . . .
C25 C 0.5454(5) 0.2136(9) 0.4722(6) 0.095(3) Uani 1 1 d . U . . .
C26 C 0.5638(5) 0.3000(10) 0.4178(6) 0.103(3) Uani 1 1 d . U . . .
C27 C 0.5328(4) 0.0293(9) 0.5533(5) 0.089(3) Uani 1 1 d . U . . .
H27 H 0.5150 0.0135 0.5732 0.107 Uiso 1 1 calc R U . . .
C28 C 0.5259(4) 0.1062(9) 0.5279(5) 0.089(3) Uani 1 1 d . U . . .
H28 H 0.5036 0.1423 0.5302 0.106 Uiso 1 1 calc R U . . .
C29 C 0.5508(5) 0.1298(9) 0.4997(6) 0.092(3) Uani 1 1 d . U . . .
C30 C 0.5823(7) 0.0766(12) 0.4982(8) 0.132(6) Uani 1 1 d . U . . .
H30 H 0.6012 0.0923 0.4796 0.158 Uiso 1 1 calc R U . . .
C31 C 0.5869(7) -0.0013(12) 0.5241(8) 0.128(6) Uani 1 1 d . U . . .
H31 H 0.6085 -0.0393 0.5213 0.154 Uiso 1 1 calc R U . . .
C32 C 0.6438(8) 0.2799(14) 0.3503(9) 0.142(6) Uani 1 1 d . U . . .
H32 H 0.6657 0.2415 0.3491 0.170 Uiso 1 1 calc R U . . .
C33 C 0.6208(7) 0.2624(14) 0.3844(9) 0.138(5) Uani 1 1 d . U . . .
H33 H 0.6277 0.2162 0.4062 0.165 Uiso 1 1 calc R U . . .
C34 C 0.5886(6) 0.3144(11) 0.3849(7) 0.112(4) Uani 1 1 d . U . . .
C35 C 0.5857(8) 0.3863(15) 0.3522(10) 0.151(7) Uani 1 1 d . U . . .
H35 H 0.5653 0.4288 0.3530 0.181 Uiso 1 1 calc R U . . .
C36 C 0.6077(8) 0.3985(17) 0.3224(10) 0.162(7) Uani 1 1 d . U . . .
H36 H 0.6024 0.4470 0.3017 0.194 Uiso 1 1 calc R U . . .
C37 C 0.6905(12) 0.098(2) 0.5818(12) 0.170(10) Uani 0.491(13) 1 d D U P . .
H37 H 0.6659 0.1326 0.5826 0.205 Uiso 0.491(13) 1 calc R U P . .
C38 C 0.7213(12) 0.150(2) 0.5706(18) 0.178(11) Uani 0.491(13) 1 d D U P . .
H38A H 0.7152 0.1690 0.5385 0.213 Uiso 0.491(13) 1 calc R U P . .
H38B H 0.7247 0.2043 0.5899 0.213 Uiso 0.491(13) 1 calc R U P . .
C39 C 0.7555(10) 0.099(3) 0.578(2) 0.185(13) Uani 0.491(13) 1 d D U P . .
H39A H 0.7623 0.0835 0.6101 0.222 Uiso 0.491(13) 1 calc R U P . .
H39B H 0.7775 0.1346 0.5690 0.222 Uiso 0.491(13) 1 calc R U P . .
C40 C 0.7511(10) 0.020(3) 0.5519(18) 0.178(11) Uani 0.491(13) 1 d D U P . .
H40A H 0.7487 0.0355 0.5193 0.214 Uiso 0.491(13) 1 calc R U P . .
H40B H 0.7749 -0.0175 0.5600 0.214 Uiso 0.491(13) 1 calc R U P . .
C41 C 0.7181(10) -0.028(3) 0.5591(12) 0.171(10) Uani 0.491(13) 1 d D U P . .
H41 H 0.7148 -0.0865 0.5423 0.206 Uiso 0.491(13) 1 calc R U P . .
O1 O 0.6860(8) 0.030(2) 0.5488(13) 0.165(9) Uani 0.491(13) 1 d D U P . .
O2 O 0.7011(9) 0.043(3) 0.6196(10) 0.172(10) Uani 0.491(13) 1 d D U P . .
O3 O 0.7164(9) -0.036(3) 0.6053(12) 0.170(10) Uani 0.491(13) 1 d D U P . .
C42 C 0.4757(18) 0.453(5) 0.243(3) 0.35(3) Uani 0.433(13) 1 d D U P A -1
H42 H 0.4470 0.4677 0.2389 0.418 Uiso 0.433(13) 1 calc R U P A -1
C43 C 0.498(2) 0.489(5) 0.282(2) 0.34(3) Uani 0.433(13) 1 d D U P A -1
H43A H 0.4808 0.5236 0.2997 0.408 Uiso 0.433(13) 1 calc R U P A -1
H43B H 0.5110 0.4408 0.3020 0.408 Uiso 0.433(13) 1 calc R U P A -1
C44 C 0.526(2) 0.546(4) 0.269(3) 0.34(3) Uani 0.433(13) 1 d D U P A -1
H44A H 0.5396 0.5802 0.2949 0.414 Uiso 0.433(13) 1 calc R U P A -1
H44B H 0.5133 0.5885 0.2456 0.414 Uiso 0.433(13) 1 calc R U P A -1
C45 C 0.5536(18) 0.494(5) 0.250(3) 0.34(3) Uani 0.433(13) 1 d D U P A -1
H45A H 0.5729 0.5331 0.2387 0.413 Uiso 0.433(13) 1 calc R U P A -1
H45B H 0.5680 0.4540 0.2739 0.413 Uiso 0.433(13) 1 calc R U P A -1
C46 C 0.5331(19) 0.443(4) 0.215(2) 0.35(3) Uani 0.433(13) 1 d D U P A -1
H46 H 0.5456 0.4412 0.1871 0.416 Uiso 0.433(13) 1 calc R U P A -1
O4 O 0.496(2) 0.483(3) 0.209(2) 0.35(3) Uani 0.433(13) 1 d D U P A -1
O5 O 0.484(3) 0.361(4) 0.238(3) 0.35(3) Uani 0.216(7) 1 d D U P A -1
O6 O 0.523(2) 0.358(3) 0.230(2) 0.34(3) Uani 0.433(13) 1 d D U P A -1
C49 C 0.622(2) 0.005(6) 0.3574(19) 0.54(3) Uani 1 1 d D U . . .
H49A H 0.6193 -0.0612 0.3566 0.652 Uiso 1 1 calc R U . . .
H49B H 0.6036 0.0244 0.3779 0.652 Uiso 1 1 calc R U . . .
C48 C 0.596(2) 0.029(6) 0.310(2) 0.53(3) Uani 1 1 d D U . . .
H48A H 0.6146 0.0081 0.2901 0.634 Uiso 1 1 calc R U . . .
H48B H 0.5769 -0.0213 0.3087 0.634 Uiso 1 1 calc R U . . .
C47 C 0.5697(16) 0.090(5) 0.2725(15) 0.42(3) Uani 1 1 d D U . . .
H47A H 0.5546 0.0519 0.2493 0.625 Uiso 1 1 calc R U . . .
H47B H 0.5869 0.1297 0.2584 0.625 Uiso 1 1 calc R U . . .
H47C H 0.5516 0.1263 0.2872 0.625 Uiso 1 1 calc R U . . .
C58 C 0.439(3) 0.757(6) 0.289(4) 0.58(4) Uani 1 1 d D U . . .
H58A H 0.4613 0.7608 0.2727 0.876 Uiso 1 1 calc R U . . .
H58B H 0.4344 0.8156 0.3020 0.876 Uiso 1 1 calc R U . . .
H58C H 0.4155 0.7380 0.2685 0.876 Uiso 1 1 calc R U . . .
C57 C 0.449(3) 0.685(7) 0.329(3) 0.58(3) Uani 1 1 d D U . . .
H57A H 0.4485 0.6255 0.3145 0.694 Uiso 1 1 calc R U . . .
H57B H 0.4259 0.6855 0.3457 0.694 Uiso 1 1 calc R U . . .
C56 C 0.487(2) 0.685(7) 0.368(3) 0.56(3) Uani 1 1 d D U . . .
H56A H 0.4739 0.6736 0.3946 0.674 Uiso 1 1 calc R U . . .
H56B H 0.4918 0.7510 0.3695 0.674 Uiso 1 1 calc R U . . .
C55 C 0.531(2) 0.654(6) 0.391(3) 0.53(3) Uani 1 1 d D U . . .
H55A H 0.5362 0.6965 0.4171 0.641 Uiso 1 1 calc R U . . .
H55B H 0.5253 0.5968 0.4049 0.641 Uiso 1 1 calc R U . . .
C54 C 0.576(2) 0.635(6) 0.384(3) 0.50(3) Uani 1 1 d D U . . .
H54A H 0.5709 0.5713 0.3767 0.599 Uiso 1 1 calc R U . . .
H54B H 0.5719 0.6637 0.3532 0.599 Uiso 1 1 calc R U . . .
C53 C 0.622(2) 0.624(5) 0.384(3) 0.42(3) Uani 1 1 d D U . . .
H53A H 0.6297 0.5618 0.3906 0.636 Uiso 1 1 calc R U . . .
H53B H 0.6366 0.6635 0.4071 0.636 Uiso 1 1 calc R U . . .
H53C H 0.6283 0.6408 0.3541 0.636 Uiso 1 1 calc R U . . .
C52 C 0.719(2) 0.150(4) 0.452(2) 0.53(4) Uani 1 1 d D U . . .
H52A H 0.7352 0.1827 0.4339 0.802 Uiso 1 1 calc R U . . .
H52B H 0.7354 0.1284 0.4801 0.802 Uiso 1 1 calc R U . . .
H52C H 0.6984 0.1895 0.4603 0.802 Uiso 1 1 calc R U . . .
C51 C 0.699(2) 0.066(5) 0.424(3) 0.53(3) Uani 1 1 d D U . . .
H51A H 0.7037 0.0203 0.4486 0.642 Uiso 1 1 calc R U . . .
H51B H 0.7198 0.0540 0.4057 0.642 Uiso 1 1 calc R U . . .
C50 C 0.6633(19) 0.014(6) 0.392(2) 0.55(3) Uani 1 1 d D U . . .
H50A H 0.6576 -0.0307 0.4145 0.656 Uiso 1 1 calc R U . . .
H50B H 0.6798 -0.0199 0.3734 0.656 Uiso 1 1 calc R U . . .
N7 N 0.4147(5) 0.5120(9) 0.4522(7) 0.129(5) Uani 1 1 d . U . . .
N8 N 0.5161(4) 0.2686(7) 0.4795(4) 0.097(3) Uani 1 1 d . U . . .
N9 N 0.5707(4) 0.2246(8) 0.4414(5) 0.103(3) Uani 1 1 d . U . . .
N10 N 0.5356(4) 0.3570(8) 0.4203(5) 0.107(3) Uani 1 1 d . U . . .
N11 N 0.5639(4) -0.0246(8) 0.5512(5) 0.094(3) Uani 1 1 d . U . . .
N12 N 0.6377(5) 0.3449(10) 0.3198(6) 0.124(4) Uani 1 1 d . U . . .
Zn1A Zn 0.35855(18) 0.5894(4) 0.4637(3) 0.123(2) Uani 0.5189 1 d . U P . .
Zn1B Zn 0.37422(14) 0.6010(3) 0.43833(18) 0.0795(15) Uani 0.4811 1 d . U P . .
Zn2A Zn 0.1716(3) -0.1367(6) 0.2683(3) 0.104(2) Uani 0.7076 1 d . U P . .
Zn2B Zn 0.1781(10) -0.1326(19) 0.2805(10) 0.164(9) Uani 0.2924 1 d . U P . .
Zn3 Zn 0.08051(6) 0.62977(11) 0.09563(7) 0.0871(7) Uani 1 1 d . . . . .
I1A I 0.33247(11) 0.5599(4) 0.53530(16) 0.187(2) Uani 0.5189 1 d . U P . .
I1B I 0.34841(8) 0.6068(3) 0.51220(13) 0.1397(16) Uani 0.4811 1 d . U P . .
I2A I 0.3766(3) 0.7422(3) 0.4283(5) 0.108(2) Uani 0.279(6) 1 d . U P . .
I2B I 0.39592(11) 0.73756(15) 0.39816(16) 0.1196(16) Uani 0.577(6) 1 d . U P .
.
I2C I 0.3626(4) 0.7375(8) 0.4536(6) 0.115(3) Uani 0.152(7) 1 d . U P . .
I3A I 0.23406(11) -0.2309(3) 0.2889(3) 0.1005(16) Uani 0.610(17) 1 d . U P . .
I3B I 0.2335(4) -0.2188(6) 0.3074(5) 0.134(4) Uani 0.335(14) 1 d . U P . .
I3C I 0.2524(12) -0.2067(15) 0.3317(12) 0.147(8) Uani 0.061(5) 1 d . U P . .
I4A I 0.12737(13) -0.15091(15) 0.19295(9) 0.1320(12) Uani 0.820(12) 1 d . U P .
.
I4B I 0.1447(8) -0.1680(10) 0.2040(7) 0.146(5) Uani 0.149(10) 1 d . U P . .
I4C I 0.1686(15) -0.194(2) 0.2151(13) 0.131(10) Uani 0.036(4) 1 d . U P . .
I5A I 0.11955(9) 0.7389(2) 0.05211(9) 0.0987(9) Uani 0.8282 1 d . U P . .
I5B I 0.1106(4) 0.7411(8) 0.0652(5) 0.087(2) Uani 0.1718 1 d . U P . .
I6A I 0.02285(6) 0.66358(13) 0.13581(6) 0.1138(10) Uani 0.8982 1 d . U P . .
I6B I 0.0259(4) 0.6635(15) 0.1369(6) 0.111(9) Uani 0.1018 1 d . U 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
C2 C1 N1 120.9(16) . .
C2 C1 H1 119.6 . .
N1 C1 H1 119.5 . .
C1 C2 C3 121.4(15) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.4 . .
C2 C3 C4 118.2(12) . .
C2 C3 C6 120.6(13) . .
C4 C3 C6 121.2(14) . .
C5 C4 C3 117.3(15) . .
C5 C4 H4 121.3 . .
C3 C4 H4 121.4 . .
N1 C5 C4 125.0(15) . .
N1 C5 H5 117.5 . .
C4 C5 H5 117.5 . .
N4 C6 N2 124.4(11) . .
N4 C6 C3 119.3(11) . .
N2 C6 C3 116.2(12) . .
N3 C7 N2 125.1(10) . .
N3 C7 C16 116.1(10) . .
N2 C7 C16 118.7(11) . .
N4 C8 N3 126.2(11) . .
N4 C8 C11 118.0(10) . .
N3 C8 C11 115.8(10) . .
N5 C9 C10 124.9(13) . .
N5 C9 H9 117.6 . .
C10 C9 H9 117.6 . .
C11 C10 C9 119.0(13) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C12 115.5(12) . .
C10 C11 C8 124.4(12) . .
C12 C11 C8 119.7(11) . .
C13 C12 C11 121.0(13) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
N5 C13 C12 121.5(13) . .
N5 C13 H13 119.2 . .
C12 C13 H13 119.3 . .
N6 C14 C15 122.4(12) . .
N6 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C16 C15 C14 118.6(11) . .
C16 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
C17 C16 C15 118.9(12) . .
C17 C16 C7 119.2(12) . .
C15 C16 C7 121.9(10) . .
C16 C17 C18 119.9(14) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
N6 C18 C17 121.6(13) . .
N6 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C5 N1 C1 117.2(12) . .
C5 N1 Zn1B 125.5(10) . .
C1 N1 Zn1B 116.8(12) . .
C5 N1 Zn1A 111.4(13) . .
C1 N1 Zn1A 128.1(10) . .
Zn1B N1 Zn1A 27.4(3) . .
C7 N2 C6 115.0(11) . .
C8 N3 C7 113.9(10) . .
C6 N4 C8 115.1(10) . .
C9 N5 C13 118.1(12) . .
C9 N5 Zn2B 116.2(11) . .
C13 N5 Zn2B 125.4(12) . .
C9 N5 Zn2A 126.4(10) . .
C13 N5 Zn2A 115.5(9) . .
Zn2B N5 Zn2A 10.9(8) . .
C18 N6 C14 118.5(11) . .
C18 N6 Zn3 119.3(8) . .
C14 N6 Zn3 122.0(8) . .
N7 C19 C20 121(2) . .
N7 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C21 C20 C19 119.9(17) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.1 . .
C20 C21 C22 117(2) . .
C20 C21 C24 121.2(16) . .
C22 C21 C24 121(2) . .
C23 C22 C21 122(3) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.1 . .
N7 C23 C22 123(2) . .
N7 C23 H23 118.5 . .
C22 C23 H23 118.7 . .
N10 C24 N8 123.7(16) . .
N10 C24 C21 118.8(15) . .
N8 C24 C21 117(2) . .
N8 C25 N9 127.5(13) . .
N8 C25 C29 116.7(18) . .
N9 C25 C29 115.8(15) . .
N10 C26 N9 126(2) . .
N10 C26 C34 118.7(15) . .
N9 C26 C34 114.8(18) . .
N11 C27 C28 122.7(18) . .
N11 C27 H27 118.6 . .
C28 C27 H27 118.6 . .
C29 C28 C27 119.5(15) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.3 . .
C28 C29 C30 117.8(15) . .
C28 C29 C25 122.1(16) . .
C30 C29 C25 120(2) . .
C29 C30 C31 119(2) . .
C29 C30 H30 120.3 . .
C31 C30 H30 120.3 . .
N11 C31 C30 124(2) . .
N11 C31 H31 118.1 . .
C30 C31 H31 118.0 . .
N12 C32 C33 126(2) . .
N12 C32 H32 117.1 . .
C33 C32 H32 117.0 . .
C34 C33 C32 117.2(19) . .
C34 C33 H33 121.4 . .
C32 C33 H33 121.4 . .
C33 C34 C26 120.4(17) . .
C33 C34 C35 112(2) . .
C26 C34 C35 127(2) . .
C36 C35 C34 127(3) . .
C36 C35 H35 116.7 . .
C34 C35 H35 116.5 . .
C35 C36 N12 121(2) . .
C35 C36 H36 119.6 . .
N12 C36 H36 119.4 . .
O2 C37 C38 114(3) . .
O2 C37 O1 97(2) . .
C38 C37 O1 104(3) . .
O2 C37 H37 113.3 . .
C38 C37 H37 113.4 . .
O1 C37 H37 113.3 . .
C39 C38 C37 108(3) . .
C39 C38 H38A 109.9 . .
C37 C38 H38A 109.9 . .
C39 C38 H38B 110.1 . .
C37 C38 H38B 110.1 . .
H38A C38 H38B 108.4 . .
C38 C39 C40 111(3) . .
C38 C39 H39A 109.3 . .
C40 C39 H39A 109.3 . .
C38 C39 H39B 109.5 . .
C40 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C41 C40 C39 112(3) . .
C41 C40 H40A 109.2 . .
C39 C40 H40A 109.2 . .
C41 C40 H40B 109.3 . .
C39 C40 H40B 109.3 . .
H40A C40 H40B 107.9 . .
C40 C41 O3 111(3) . .
C40 C41 O1 106(3) . .
O3 C41 O1 96(2) . .
C40 C41 H41 114.0 . .
O3 C41 H41 113.9 . .
O1 C41 H41 113.8 . .
C41 O1 C37 107(3) . .
O3 O2 C37 108.2(18) . .
O2 O3 C41 108.5(19) . .
C43 C42 O4 103(3) . .
C43 C42 O5 112(4) . .
O4 C42 O5 95(3) . .
C43 C42 H42 115.0 . .
O4 C42 H42 114.9 . .
O5 C42 H42 115.1 . .
C44 C43 C42 108(3) . .
C44 C43 H43A 110.0 . .
C42 C43 H43A 110.2 . .
C44 C43 H43B 110.2 . .
C42 C43 H43B 110.3 . .
H43A C43 H43B 108.5 . .
C43 C44 C45 109(3) . .
C43 C44 H44A 110.0 . .
C45 C44 H44A 109.8 . .
C43 C44 H44B 109.8 . .
C45 C44 H44B 109.8 . .
H44A C44 H44B 108.3 . .
C46 C45 C44 108(3) . .
C46 C45 H45A 110.0 . .
C44 C45 H45A 110.3 . .
C46 C45 H45B 110.2 . .
C44 C45 H45B 110.1 . .
H45A C45 H45B 108.5 . .
C45 C46 O6 112(4) . .
C45 C46 O4 102(3) . .
O6 C46 O4 99(2) . .
C45 C46 H46 114.3 . .
O6 C46 H46 114.0 . .
O4 C46 H46 114.0 . .
C46 O4 C42 108(3) . .
O6 O5 C42 106(2) . .
O5 O6 C46 108.5(19) . .
C48 C49 C50 149(8) . .
C48 C49 H49A 99.4 . .
C50 C49 H49A 99.2 . .
C48 C49 H49B 99.7 . .
C50 C49 H49B 99.6 . .
H49A C49 H49B 104.1 . .
C47 C48 C49 157(8) . .
C47 C48 H48A 96.8 . .
C49 C48 H48A 97.3 . .
C47 C48 H48B 97.2 . .
C49 C48 H48B 97.2 . .
H48A C48 H48B 103.6 . .
C48 C47 H47A 121.6 . .
C48 C47 H47B 120.8 . .
H47A C47 H47B 95.7 . .
C48 C47 H47C 121.4 . .
H47A C47 H47C 95.3 . .
H47B C47 H47C 95.6 . .
C57 C58 H58A 123.6 . .
C57 C58 H58B 123.9 . .
H58A C58 H58B 92.7 . .
C57 C58 H58C 120.7 . .
H58A C58 H58C 94.5 . .
H58B C58 H58C 93.3 . .
C58 C57 C56 125(9) . .
C58 C57 H57A 104.4 . .
C56 C57 H57A 105.8 . .
C58 C57 H57B 107.3 . .
C56 C57 H57B 106.2 . .
H57A C57 H57B 106.2 . .
C57 C56 C55 154(10) . .
C57 C56 H56A 97.5 . .
C55 C56 H56A 97.6 . .
C57 C56 H56B 97.8 . .
C55 C56 H56B 98.5 . .
H56A C56 H56B 103.7 . .
C54 C55 C56 147(9) . .
C54 C55 H55A 99.4 . .
C56 C55 H55A 99.6 . .
C54 C55 H55B 100.9 . .
C56 C55 H55B 100.6 . .
H55A C55 H55B 104.2 . .
C53 C54 C55 171(10) . .
C53 C54 H54A 93.3 . .
C55 C54 H54A 91.9 . .
C53 C54 H54B 93.0 . .
C55 C54 H54B 93.2 . .
H54A C54 H54B 103.0 . .
C54 C53 H53A 113.2 . .
C54 C53 H53B 113.6 . .
H53A C53 H53B 105.4 . .
C54 C53 H53C 112.7 . .
H53A C53 H53C 105.5 . .
H53B C53 H53C 105.7 . .
C51 C52 H52A 117.5 . .
C51 C52 H52B 116.4 . .
H52A C52 H52B 100.8 . .
C51 C52 H52C 118.4 . .
H52A C52 H52C 100.3 . .
H52B C52 H52C 100.1 . .
C52 C51 C50 155(7) . .
C52 C51 H51A 98.5 . .
C50 C51 H51A 97.7 . .
C52 C51 H51B 97.1 . .
C50 C51 H51B 98.0 . .
H51A C51 H51B 103.7 . .
C51 C50 C49 156(8) . .
C51 C50 H50A 97.4 . .
C49 C50 H50A 97.6 . .
C51 C50 H50B 97.1 . .
C49 C50 H50B 97.4 . .
H50A C50 H50B 103.6 . .
C23 N7 C19 117.0(18) . .
C23 N7 Zn1B 108.2(13) . .
C19 N7 Zn1B 134.8(19) . .
C23 N7 Zn1A 131.5(12) . .
C19 N7 Zn1A 110.9(18) . .
Zn1B N7 Zn1A 25.4(3) . .
C25 N8 C24 112.8(17) . .
C26 N9 C25 112.3(16) . .
C26 N10 C24 117.3(14) . .
C31 N11 C27 116.6(14) . .
C31 N11 Zn3 118.8(12) . 8_556
C27 N11 Zn3 124.0(13) . 8_556
C36 N12 C32 116(2) . .
C36 N12 Zn2B 124.2(18) . 3
C32 N12 Zn2B 118.7(19) . 3
C36 N12 Zn2A 120.0(16) . 3
C32 N12 Zn2A 123.7(18) . 3
Zn2B N12 Zn2A 10.8(7) 3 3
Zn1B Zn1A I1B 152.7(7) . .
Zn1B Zn1A N1 70.6(7) . .
I1B Zn1A N1 135.3(7) . .
Zn1B Zn1A I2C 71.3(8) . .
I1B Zn1A I2C 89.4(7) . .
N1 Zn1A I2C 107.3(6) . .
Zn1B Zn1A N7 54.4(7) . .
I1B Zn1A N7 122.3(6) . .
N1 Zn1A N7 89.2(6) . .
I2C Zn1A N7 113.5(7) . .
Zn1B Zn1A I1A 169.1(5) . .
I1B Zn1A I1A 21.4(3) . .
N1 Zn1A I1A 118.6(7) . .
I2C Zn1A I1A 109.2(7) . .
N7 Zn1A I1A 117.6(6) . .
Zn1B Zn1A I2A 50.4(6) . .
I1B Zn1A I2A 109.4(5) . .
N1 Zn1A I2A 95.9(6) . .
I2C Zn1A I2A 20.9(4) . .
N7 Zn1A I2A 96.6(6) . .
I1A Zn1A I2A 129.8(5) . .
Zn1A Zn1B N7 100.3(9) . .
Zn1A Zn1B N1 82.0(8) . .
N7 Zn1B N1 104.7(5) . .
Zn1A Zn1B I2A 108.1(8) . .
N7 Zn1B I2A 132.1(6) . .
N1 Zn1B I2A 116.7(4) . .
Zn1A Zn1B I2C 82.0(8) . .
N7 Zn1B I2C 140.0(5) . .
N1 Zn1B I2C 115.1(5) . .
I2A Zn1B I2C 26.1(4) . .
Zn1A Zn1B I1B 16.6(4) . .
N7 Zn1B I1B 100.5(8) . .
N1 Zn1B I1B 97.9(7) . .
I2A Zn1B I1B 96.7(5) . .
I2C Zn1B I1B 71.0(6) . .
Zn1A Zn1B I2B 136.3(6) . .
N7 Zn1B I2B 113.4(7) . .
N1 Zn1B I2B 113.5(6) . .
I2A Zn1B I2B 28.2(4) . .
I2C Zn1B I2B 54.3(6) . .
I1B Zn1B I2B 124.2(2) . .
I4C Zn2A I4B 26.8(14) . .
I4C Zn2A N12 128.9(16) . 3_445
I4B Zn2A N12 116.0(8) . 3_445
I4C Zn2A N5 124.6(13) . .
I4B Zn2A N5 113.7(7) . .
N12 Zn2A N5 98.9(8) 3_445 .
I4C Zn2A I4A 39.4(15) . .
I4B Zn2A I4A 12.6(7) . .
N12 Zn2A I4A 108.5(5) 3_445 .
N5 Zn2A I4A 106.6(4) . .
I4C Zn2A I3A 82.9(16) . .
I4B Zn2A I3A 109.6(9) . .
N12 Zn2A I3A 107.3(5) 3_445 .
N5 Zn2A I3A 110.7(5) . .
I4A Zn2A I3A 122.2(5) . .
I4C Zn2A I3B 95.7(16) . .
I4B Zn2A I3B 122.3(9) . .
N12 Zn2A I3B 97.1(6) 3_445 .
N5 Zn2A I3B 105.3(5) . .
I4A Zn2A I3B 134.8(6) . .
I3A Zn2A I3B 13.1(2) . .
N12 Zn2B N5 106.2(19) 3_445 .
N12 Zn2B I4C 116.7(19) 3_445 .
N5 Zn2B I4C 113.2(18) . .
N12 Zn2B I3B 108.3(13) 3_445 .
N5 Zn2B I3B 118.3(14) . .
I4C Zn2B I3B 94.2(19) . .
N12 Zn2B I3A 117.5(13) 3_445 .
N5 Zn2B I3A 121.4(16) . .
I4C Zn2B I3A 80.5(18) . .
I3B Zn2B I3A 14.1(3) . .
N12 Zn2B I4B 104.3(13) 3_445 .
N5 Zn2B I4B 102.4(12) . .
I4C Zn2B I4B 22.0(12) . .
I3B Zn2B I4B 116.0(16) . .
I3A Zn2B I4B 102.4(14) . .
N12 Zn2B I4A 98.0(11) 3_445 .
N5 Zn2B I4A 96.3(10) . .
I4C Zn2B I4A 32.6(14) . .
I3B Zn2B I4A 126.6(14) . .
I3A Zn2B I4A 113.0(12) . .
I4B Zn2B I4A 10.6(6) . .
N12 Zn2B I3C 105.0(13) 3_445 .
N5 Zn2B I3C 107.5(12) . .
I4C Zn2B I3C 108(2) . .
I3B Zn2B I3C 14.1(6) . .
I3A Zn2B I3C 27.2(7) . .
I4B Zn2B I3C 129.5(17) . .
I4A Zn2B I3C 140.2(15) . .
N11 Zn3 N6 98.0(4) 8_455 .
N11 Zn3 I5B 113.6(6) 8_455 .
N6 Zn3 I5B 111.0(5) . .
N11 Zn3 I6B 108.8(7) 8_455 .
N6 Zn3 I6B 103.1(6) . .
I5B Zn3 I6B 119.7(6) . .
N11 Zn3 I6A 107.4(5) 8_455 .
N6 Zn3 I6A 104.5(5) . .
I5B Zn3 I6A 119.8(4) . .
I6B Zn3 I6A 1.8(5) . .
N11 Zn3 I5A 105.3(5) 8_455 .
N6 Zn3 I5A 109.0(4) . .
I5B Zn3 I5A 9.5(4) . .
I6B Zn3 I5A 128.6(5) . .
I6A Zn3 I5A 128.57(10) . .
I1B I1A Zn1A 29.0(3) . .
I1A I1B Zn1A 129.7(5) . .
I1A I1B Zn1B 139.4(4) . .
Zn1A I1B Zn1B 10.6(3) . .
I2C I2A I2B 171.8(10) . .
I2C I2A Zn1B 77.4(9) . .
I2B I2A Zn1B 95.0(6) . .
I2C I2A Zn1A 55.9(9) . .
I2B I2A Zn1A 116.5(5) . .
Zn1B I2A Zn1A 21.5(2) . .
I2A I2B I2C 3.7(5) . .
I2A I2B Zn1B 56.8(3) . .
I2C I2B Zn1B 53.4(4) . .
I2A I2C Zn1B 76.5(10) . .
I2A I2C I2B 4.6(6) . .
Zn1B I2C I2B 72.3(6) . .
I2A I2C Zn1A 103.2(11) . .
Zn1B I2C Zn1A 26.7(2) . .
I2B I2C Zn1A 99.0(7) . .
I3B I3A I3C 29(2) . .
I3B I3A Zn2B 76.2(15) . .
I3C I3A Zn2B 100.2(16) . .
I3B I3A Zn2A 84.5(14) . .
I3C I3A Zn2A 108.7(14) . .
Zn2B I3A Zn2A 8.5(8) . .
I3A I3B I3C 133(3) . .
I3A I3B Zn2B 89.7(16) . .
I3C I3B Zn2B 127(2) . .
I3A I3B Zn2A 82.5(14) . .
I3C I3B Zn2A 134(2) . .
Zn2B I3B Zn2A 7.6(9) . .
I3B I3C I3A 17.9(13) . .
I3B I3C Zn2B 38.7(17) . .
I3A I3C Zn2B 52.7(14) . .
I4B I4A I4C 5(2) . .
I4B I4A Zn2A 40.8(14) . .
I4C I4A Zn2A 45.3(14) . .
I4B I4A Zn2B 41.5(15) . .
I4C I4A Zn2B 45.9(16) . .
Zn2A I4A Zn2B 0.7(9) . .
I4A I4B I4C 172(4) . .
I4A I4B Zn2A 126.7(19) . .
I4C I4B Zn2A 61(3) . .
I4A I4B Zn2B 127.9(19) . .
I4C I4B Zn2B 60(3) . .
Zn2A I4B Zn2B 1.3(12) . .
I4B I4C I4A 3.4(15) . .
I4B I4C Zn2A 92(4) . .
I4A I4C Zn2A 95(3) . .
I4B I4C Zn2B 98(4) . .
I4A I4C Zn2B 101(3) . .
Zn2A I4C Zn2B 6.1(11) . .
I5B I5A Zn3 42.9(17) . .
I5A I5B Zn3 127.6(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.353(19) .
C1 N1 1.36(2) .
C1 H1 0.9500 .
C2 C3 1.36(2) .
C2 H2 0.9500 .
C3 C4 1.38(2) .
C3 C6 1.473(16) .
C4 C5 1.372(19) .
C4 H4 0.9500 .
C5 N1 1.30(2) .
C5 H5 0.9500 .
C6 N4 1.325(17) .
C6 N2 1.348(16) .
C7 N3 1.338(16) .
C7 N2 1.340(14) .
C7 C16 1.500(16) .
C8 N4 1.328(15) .
C8 N3 1.333(15) .
C8 C11 1.475(17) .
C9 N5 1.280(18) .
C9 C10 1.40(2) .
C9 H9 0.9500 .
C10 C11 1.376(18) .
C10 H10 0.9500 .
C11 C12 1.415(17) .
C12 C13 1.366(19) .
C12 H12 0.9500 .
C13 N5 1.347(18) .
C13 H13 0.9500 .
C14 N6 1.312(15) .
C14 C15 1.392(17) .
C14 H14 0.9500 .
C15 C16 1.347(18) .
C15 H15 0.9500 .
C16 C17 1.340(17) .
C17 C18 1.387(19) .
C17 H17 0.9500 .
C18 N6 1.304(17) .
C18 H18 0.9500 .
N1 Zn1B 2.074(12) .
N1 Zn1A 2.177(14) .
N5 Zn2B 1.99(3) .
N5 Zn2A 2.096(15) .
N6 Zn3 2.082(9) .
C19 N7 1.33(2) .
C19 C20 1.43(2) .
C19 H19 0.9500 .
C20 C21 1.28(3) .
C20 H20 0.9500 .
C21 C22 1.36(2) .
C21 C24 1.46(3) .
C22 C23 1.33(3) .
C22 H22 0.9500 .
C23 N7 1.30(3) .
C23 H23 0.9500 .
C24 N10 1.35(2) .
C24 N8 1.358(19) .
C25 N8 1.35(2) .
C25 N9 1.37(2) .
C25 C29 1.49(2) .
C26 N10 1.30(2) .
C26 N9 1.329(18) .
C26 C34 1.42(3) .
C27 N11 1.35(2) .
C27 C28 1.376(19) .
C27 H27 0.9500 .
C28 C29 1.34(2) .
C28 H28 0.9500 .
C29 C30 1.35(3) .
C30 C31 1.39(2) .
C30 H30 0.9500 .
C31 N11 1.27(3) .
C31 H31 0.9500 .
C32 N12 1.32(2) .
C32 C33 1.41(3) .
C32 H32 0.9500 .
C33 C34 1.36(3) .
C33 H33 0.9500 .
C34 C35 1.44(3) .
C35 C36 1.27(4) .
C35 H35 0.9500 .
C36 N12 1.32(3) .
C36 H36 0.9500 .
C37 O2 1.40(2) .
C37 C38 1.40(3) .
C37 O1 1.40(2) .
C37 H37 1.0000 .
C38 C39 1.39(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.40(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.39(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 O3 1.40(2) .
C41 O1 1.40(2) .
C41 H41 1.0000 .
O2 O3 1.38(5) .
C42 C43 1.40(3) .
C42 O4 1.41(2) .
C42 O5 1.42(2) .
C42 H42 1.0000 .
C43 C44 1.39(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.40(3) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.40(3) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O6 1.40(2) .
C46 O4 1.40(2) .
C46 H46 1.0000 .
O5 O6 1.38(5) .
C49 C48 1.60(2) .
C49 C50 1.62(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C48 C47 1.59(2) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C47 H47A 1.1090 .
C47 H47B 1.1014 .
C47 H47C 1.1068 .
C58 C57 1.61(2) .
C58 H58A 1.1288 .
C58 H58B 1.1363 .
C58 H58C 1.1036 .
C57 C56 1.62(2) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C56 C55 1.63(2) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C55 C54 1.62(2) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C54 C53 1.59(2) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C53 H53A 1.0198 .
C53 H53B 1.0210 .
C53 H53C 1.0179 .
C52 C51 1.61(2) .
C52 H52A 1.0668 .
C52 H52B 1.0604 .
C52 H52C 1.0727 .
C51 C50 1.62(2) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
N7 Zn1B 1.921(14) .
N7 Zn1A 2.33(2) .
N11 Zn3 2.075(12) 8_556
N12 Zn2B 1.99(4) 3
N12 Zn2A 2.09(2) 3
Zn1A Zn1B 1.013(8) .
Zn1A I1B 1.568(9) .
Zn1A I2C 2.236(15) .
Zn1A I1A 2.492(11) .
Zn1A I2A 2.629(12) .
Zn1B I2A 2.131(7) .
Zn1B I2C 2.139(13) .
Zn1B I1B 2.512(7) .
Zn1B I2B 2.538(7) .
Zn2A I4C 1.80(4) .
Zn2A I4B 2.05(2) .
Zn2A N12 2.09(2) 3_445
Zn2A I4A 2.517(7) .
Zn2A I3A 2.560(9) .
Zn2A I3B 2.570(13) .
Zn2B N12 1.99(4) 3_445
Zn2B I4C 2.14(5) .
Zn2B I3B 2.33(3) .
Zn2B I3A 2.40(3) .
Zn2B I4B 2.45(3) .
Zn2B I4A 2.92(2) .
Zn2B I3C 2.97(4) .
Zn3 N11 2.075(12) 8_455
Zn3 I5B 2.228(14) .
Zn3 I6B 2.463(11) .
Zn3 I6A 2.532(3) .
Zn3 I5A 2.591(4) .
I1A I1B 1.179(7) .
I2A I2C 0.964(15) .
I2A I2B 1.205(15) .
I2B I2C 2.16(2) .
I3A I3B 0.585(10) .
I3A I3C 1.38(4) .
I3B I3C 0.91(3) .
I4A I4B 0.68(3) .
I4A I4C 1.60(5) .
I4B I4C 0.93(4) .
I5A I5B 0.537(16) .
