#------------------------------------------------------------------------------
#$Date: 2019-11-25 14:25:25 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130697.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_4130697
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            'C60.08 H52.04 I6 N12 O4.47 Zn3'
_chemical_formula_weight         1971.08
_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                 101.858(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.8492(12)
_cell_length_b                   14.8584(5)
_cell_length_c                   31.0351(10)
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      71.8770
_cell_measurement_theta_min      4.1860
_cell_volume                     15727.1(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.137
_diffrn_reflns_theta_min         4.178
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.937
_exptl_absorpt_correction_T_max  0.045
_exptl_absorpt_correction_T_min  0.045
_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    1.665
_exptl_crystal_description       Block
_exptl_crystal_F_000             7522
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.053
_refine_diff_density_min         -2.679
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         15525
_refine_ls_number_restraints     1057
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1144P)²+119.2248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12960
_reflns_number_total             15525
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05817_si_004.cif
_cod_data_source_block           datam
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4130697
_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   0.066
_shelx_estimated_absorpt_t_max   0.218
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 0.3379(3) 0.5466(5) 0.7476(3) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.3591 0.5213 0.7682 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3334(3) 0.6391(5) 0.7471(3) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.3507 0.6760 0.7674 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3033(2) 0.6767(4) 0.7165(3) 0.0485(16) Uani 1 1 d . . . . .
C4 C 0.2790(3) 0.6191(5) 0.6878(3) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.2580 0.6421 0.6661 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2860(3) 0.5270(6) 0.6915(4) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.2695 0.4877 0.6717 0.083 Uiso 1 1 calc R U . . .
N1 N 0.3145(2) 0.4920(4) 0.7214(2) 0.0550(15) Uani 1 1 d . . . . .
C6 C 0.2962(2) 0.7756(5) 0.7166(2) 0.0476(15) Uani 1 1 d . . . . .
N2 N 0.32103(18) 0.8210(4) 0.7477(2) 0.0495(14) Uani 1 1 d . . . . .
C7 C 0.3118(2) 0.9072(4) 0.7509(3) 0.0482(16) Uani 1 1 d . . . . .
N3 N 0.28146(18) 0.9483(4) 0.7263(2) 0.0471(13) Uani 1 1 d . . . . .
C8 C 0.2600(2) 0.8984(5) 0.6944(2) 0.0477(16) Uani 1 1 d . . . . .
N4 N 0.26629(18) 0.8104(4) 0.6883(2) 0.0480(13) Uani 1 1 d . . . . .
C9 C 0.3945(3) 0.9731(6) 0.8427(3) 0.077(3) Uani 1 1 d . . . . .
H9 H 0.4193 0.9497 0.8568 0.093 Uiso 1 1 calc R U . . .
C10 C 0.3713(3) 0.9235(6) 0.8093(3) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.3794 0.8657 0.8017 0.090 Uiso 1 1 calc R U . . .
C11 C 0.3369(2) 0.9590(4) 0.7878(2) 0.0497(17) Uani 1 1 d . . . . .
C12 C 0.3255(2) 1.0425(5) 0.8000(3) 0.0546(18) Uani 1 1 d . . . . .
H12 H 0.3015 1.0687 0.7851 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3493(3) 1.0873(5) 0.8342(3) 0.0587(19) Uani 1 1 d . . . . .
H13 H 0.3414 1.1447 0.8426 0.070 Uiso 1 1 calc R U . . .
N5 N 0.3830(2) 1.0528(4) 0.8558(2) 0.0570(16) Uani 1 1 d . . . . .
C14 C 0.1744(3) 0.9473(6) 0.6027(3) 0.073(3) Uani 1 1 d . . . . .
H14 H 0.1584 0.9164 0.5787 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2036(3) 0.9001(5) 0.6296(3) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.2069 0.8378 0.6247 0.079 Uiso 1 1 calc R U . . .
C16 C 0.2278(2) 0.9429(5) 0.6637(2) 0.0451(15) Uani 1 1 d . . . . .
C17 C 0.2202(2) 1.0340(5) 0.6697(3) 0.0583(19) Uani 1 1 d . . . . .
H17 H 0.2361 1.0666 0.6931 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1899(2) 1.0762(5) 0.6418(3) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.1849 1.1378 0.6467 0.071 Uiso 1 1 calc R U . . .
N6 N 0.16719(19) 1.0338(4) 0.6082(2) 0.0535(15) Uani 1 1 d . . . . .
C19 C 0.3461(3) 0.2853(7) 0.6442(3) 0.068(2) Uani 1 1 d . . . . .
H19 H 0.3206 0.2596 0.6395 0.081 Uiso 1 1 calc R U . . .
C20 C 0.3692(3) 0.2687(6) 0.6137(3) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.3600 0.2320 0.5886 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4063(2) 0.3075(5) 0.6207(2) 0.0511(16) Uani 1 1 d . . . . .
C22 C 0.4189(3) 0.3585(8) 0.6577(3) 0.075(3) Uani 1 1 d . . . . .
H22 H 0.4442 0.3854 0.6634 0.090 Uiso 1 1 calc R U . . .
C23 C 0.3934(3) 0.3699(8) 0.6867(4) 0.084(3) Uani 1 1 d . . . . .
H23 H 0.4022 0.4042 0.7127 0.101 Uiso 1 1 calc R U . . .
C24 C 0.4319(2) 0.2945(5) 0.5885(2) 0.0512(16) Uani 1 1 d . . . . .
C25 C 0.4481(2) 0.2158(5) 0.5332(2) 0.0489(16) Uani 1 1 d . . . . .
C26 C 0.4811(2) 0.3410(5) 0.5581(2) 0.0506(16) Uani 1 1 d . . . . .
C28 C 0.5330(2) 0.4080(5) 0.5227(3) 0.0533(17) Uani 1 1 d . . . . .
H28 H 0.5247 0.3712 0.4974 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5637(2) 0.4656(5) 0.5250(3) 0.0559(18) Uani 1 1 d . . . . .
H27 H 0.5764 0.4683 0.5008 0.067 Uiso 1 1 calc R U . . .
C29 C 0.5139(2) 0.4041(5) 0.5578(2) 0.0512(16) Uani 1 1 d . . . . .
C30 C 0.5259(4) 0.4633(9) 0.5926(4) 0.100(4) Uani 1 1 d . . . . .
H30 H 0.5125 0.4664 0.6163 0.120 Uiso 1 1 calc R U . . .
C31 C 0.5580(5) 0.5174(11) 0.5919(4) 0.120(6) Uani 1 1 d . . . . .
H31 H 0.5668 0.5562 0.6163 0.144 Uiso 1 1 calc R U . . .
C32 C 0.4635(2) 0.0385(5) 0.4520(2) 0.0527(17) Uani 1 1 d . . . . .
H32 H 0.4820 0.0243 0.4345 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4696(2) 0.1150(5) 0.4784(2) 0.0506(16) Uani 1 1 d . . . . .
H33 H 0.4916 0.1527 0.4786 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4431(3) 0.1346(5) 0.5040(2) 0.0555(18) Uani 1 1 d . . . . .
C35 C 0.4114(4) 0.0795(7) 0.5025(4) 0.089(4) Uani 1 1 d . . . . .
H35 H 0.3924 0.0923 0.5197 0.106 Uiso 1 1 calc R U . . .
C36 C 0.4076(4) 0.0046(7) 0.4753(4) 0.092(4) Uani 1 1 d . . . . .
H36 H 0.3858 -0.0342 0.4746 0.111 Uiso 1 1 calc R U . . .
C37 C 0.2417(6) 0.5639(13) 0.5665(7) 0.184(9) Uani 0.683(13) 1 d D U P . .
C38 C 0.2094(5) 0.5367(14) 0.5820(6) 0.140(8) Uani 0.683(13) 1 d D U P . .
H38 H 0.1917 0.5814 0.5880 0.168 Uiso 0.683(13) 1 calc R U P . .
C39 C 0.2012(6) 0.4478(14) 0.5894(6) 0.118(6) Uani 0.683(13) 1 d D U P . .
H39 H 0.1785 0.4320 0.6003 0.142 Uiso 0.683(13) 1 calc R U P . .
C40 C 0.2266(7) 0.3823(15) 0.5805(10) 0.152(8) Uani 0.683(13) 1 d D U P . .
H40 H 0.2211 0.3204 0.5836 0.183 Uiso 0.683(13) 1 calc R U P . .
C41 C 0.2602(7) 0.4088(15) 0.5670(11) 0.156(9) Uani 0.683(13) 1 d D U P . .
H41 H 0.2788 0.3645 0.5629 0.188 Uiso 0.683(13) 1 calc R U P . .
C42 C 0.2675(8) 0.4980(15) 0.5591(12) 0.183(10) Uani 0.683(13) 1 d D U P . .
H42 H 0.2904 0.5140 0.5487 0.219 Uiso 0.683(13) 1 calc R U P . .
C43 C 0.2496(10) 0.6596(17) 0.5574(15) 0.243(13) Uani 0.683(13) 1 d D U P . .
O1 O 0.2285(9) 0.7242(15) 0.5675(14) 0.291(18) Uani 0.683(13) 1 d D U P . .
O2 O 0.2794(10) 0.6845(18) 0.5394(15) 0.35(2) Uani 0.683(13) 1 d D U P . .
C44 C 0.5129(3) 0.7834(11) 0.8679(4) 0.109(5) Uani 0.613(13) 1 d DG U P . .
C45 C 0.5322(4) 0.7164(9) 0.8953(5) 0.117(6) Uani 0.613(13) 1 d DG U P . .
H45 H 0.5260 0.6549 0.8888 0.140 Uiso 0.613(13) 1 calc R U P . .
C46 C 0.5606(4) 0.7393(11) 0.9320(4) 0.112(6) Uani 0.613(13) 1 d DG U P . .
H46 H 0.5738 0.6935 0.9507 0.135 Uiso 0.613(13) 1 calc R U P . .
C47 C 0.5697(4) 0.8292(13) 0.9414(4) 0.120(6) Uani 0.613(13) 1 d DG U P . .
H47 H 0.5891 0.8449 0.9665 0.144 Uiso 0.613(13) 1 calc R U P . .
C48 C 0.5503(5) 0.8963(10) 0.9140(5) 0.134(8) Uani 0.613(13) 1 d DG U P . .
H48 H 0.5565 0.9577 0.9204 0.160 Uiso 0.613(13) 1 calc R U P . .
C49 C 0.5220(4) 0.8733(10) 0.8772(4) 0.107(5) Uani 0.613(13) 1 d DG U P . .
H49 H 0.5087 0.9191 0.8585 0.129 Uiso 0.613(13) 1 calc R U P . .
C50 C 0.4826(7) 0.7618(15) 0.8286(7) 0.123(6) Uani 0.613(13) 1 d D U P . .
O3 O 0.4746(7) 0.6796(13) 0.8178(8) 0.160(8) Uani 0.613(13) 1 d D U P . .
O4 O 0.4655(5) 0.8246(13) 0.8017(6) 0.131(6) Uani 0.613(13) 1 d D U P . .
C51 C 0.3931(7) 0.6880(15) 0.6736(7) 0.133(7) Uani 0.622(14) 1 d D U P . .
C52 C 0.3706(8) 0.7536(16) 0.6489(8) 0.143(8) Uani 0.622(14) 1 d D U P . .
H52 H 0.3700 0.8125 0.6607 0.172 Uiso 0.622(14) 1 calc R U P . .
C53 C 0.3487(11) 0.7349(19) 0.6072(9) 0.172(11) Uani 0.622(14) 1 d D U P . .
H53 H 0.3346 0.7810 0.5894 0.206 Uiso 0.622(14) 1 calc R U P . .
C54 C 0.3479(12) 0.647(2) 0.5922(10) 0.185(12) Uani 0.622(14) 1 d D U P . .
H54 H 0.3311 0.6313 0.5651 0.222 Uiso 0.622(14) 1 calc R U P . .
C55 C 0.3712(12) 0.5808(19) 0.6162(10) 0.183(11) Uani 0.622(14) 1 d D U P . .
H55 H 0.3745 0.5238 0.6035 0.220 Uiso 0.622(14) 1 calc R U P . .
C56 C 0.3896(10) 0.6002(16) 0.6591(8) 0.154(9) Uani 0.622(14) 1 d D U P . .
H56 H 0.4000 0.5528 0.6786 0.185 Uiso 0.622(14) 1 calc R U P . .
C57 C 0.4182(7) 0.7072(16) 0.7172(8) 0.127(6) Uani 0.622(14) 1 d D U P . .
O5 O 0.4328(7) 0.6447(15) 0.7448(7) 0.161(8) Uani 0.622(14) 1 d D U P . .
O6 O 0.4235(6) 0.7919(15) 0.7304(8) 0.157(8) Uani 0.622(14) 1 d D U P . .
C58 C 0.2183(7) 0.4890(15) 0.4583(7) 0.196(10) Uani 0.643(13) 1 d D U P . .
C59 C 0.2403(8) 0.4324(19) 0.4380(9) 0.181(11) Uani 0.643(13) 1 d D U P . .
H59 H 0.2579 0.4559 0.4212 0.217 Uiso 0.643(13) 1 calc R U P . .
C63 C 0.1900(10) 0.4583(18) 0.4794(12) 0.200(12) Uani 0.643(13) 1 d D U P . .
H63 H 0.1704 0.4976 0.4860 0.240 Uiso 0.643(13) 1 calc R U P . .
C64 C 0.2258(11) 0.5867(18) 0.4583(14) 0.215(12) Uani 0.643(13) 1 d D U P . .
C62 C 0.1908(12) 0.3676(19) 0.4910(13) 0.218(12) Uani 0.643(13) 1 d D U P . .
H62 H 0.1787 0.3461 0.5137 0.262 Uiso 0.643(13) 1 calc R U P . .
C61 C 0.2104(12) 0.3108(19) 0.4675(13) 0.217(12) Uani 0.643(13) 1 d D U P . .
H61 H 0.2058 0.2480 0.4688 0.261 Uiso 0.643(13) 1 calc R U P . .
C60 C 0.2362(9) 0.3404(19) 0.4423(10) 0.199(12) Uani 0.643(13) 1 d D U P . .
H60 H 0.2506 0.2991 0.4285 0.239 Uiso 0.643(13) 1 calc R U P . .
O7 O 0.2059(9) 0.6466(17) 0.4735(11) 0.229(14) Uani 0.643(13) 1 d D U P . .
O8 O 0.2534(10) 0.616(2) 0.4388(14) 0.292(19) Uani 0.643(13) 1 d D U P . .
N7 N 0.3580(2) 0.3357(4) 0.6797(2) 0.0604(17) Uani 1 1 d . . . . .
N8 N 0.4242(2) 0.2234(4) 0.5618(2) 0.0511(14) Uani 1 1 d . . . . .
N9 N 0.4761(2) 0.2749(4) 0.52864(19) 0.0495(14) Uani 1 1 d . . . . .
N10 N 0.46034(19) 0.3543(4) 0.5891(2) 0.0516(14) Uani 1 1 d . . . . .
N11 N 0.5770(2) 0.5184(5) 0.5596(2) 0.0618(18) Uani 1 1 d . . . . .
N12 N 0.4328(2) -0.0154(4) 0.4503(2) 0.0591(17) Uani 1 1 d . . . . .
Zn1A Zn 0.3261(2) 0.3564(6) 0.7294(2) 0.0548(10) Uani 0.6908 1 d D U P . .
I1A I 0.37157(11) 0.3310(2) 0.80341(12) 0.0795(7) Uani 0.6908 1 d D U P . .
I2A I 0.26312(10) 0.2675(2) 0.70295(10) 0.0738(6) Uani 0.6908 1 d D U P . .
Zn1B Zn 0.3196(5) 0.3489(14) 0.7199(5) 0.065(3) Uani 0.3092 1 d D U P . .
I1B I 0.3592(2) 0.3140(5) 0.7966(2) 0.094(2) Uani 0.3092 1 d D U P . .
I2B I 0.2523(2) 0.2821(5) 0.6892(3) 0.095(2) Uani 0.3092 1 d D U P . .
Zn2A Zn 0.1279(4) 1.0979(7) 0.5572(3) 0.066(2) Uani 0.4331 1 d D U P . .
I3A I 0.11681(10) 1.2497(2) 0.59128(13) 0.0935(10) Uani 0.4331 1 d D U P . .
I4A I 0.14817(16) 1.0796(4) 0.48365(14) 0.0958(14) Uani 0.4331 1 d D U P . .
Zn2B Zn 0.1236(2) 1.1036(5) 0.5675(2) 0.0474(9) Uani 0.5669 1 d D U P . .
I3B I 0.10764(7) 1.24463(17) 0.60669(7) 0.0683(5) Uani 0.5669 1 d D U P . .
I4B I 0.14528(10) 1.0988(3) 0.49434(9) 0.0728(6) Uani 0.5669 1 d D U P . .
Zn3 Zn 0.42060(3) -0.12080(7) 0.40544(3) 0.0570(3) Uani 1 1 d D U . . .
I5 I 0.48013(2) -0.14424(5) 0.37197(2) 0.0850(2) Uani 1 1 d D U . . .
I6A I 0.37893(16) -0.2315(3) 0.43640(17) 0.0835(13) Uani 0.5381 1 d D U P . .
I6B I 0.38560(16) -0.2403(4) 0.44293(17) 0.0626(7) Uani 0.4619 1 d D U P . .
C90A C 0.1073(16) 0.447(6) 0.325(2) 0.25(2) Uani 0.423(15) 1 d D U P A 1
H1A H 0.0967 0.5063 0.3145 0.303 Uiso 0.423(15) 1 calc R U P A 1
H2A H 0.0881 0.4001 0.3127 0.303 Uiso 0.423(15) 1 calc R U P A 1
C91A C 0.1143(19) 0.444(5) 0.376(2) 0.26(2) Uani 0.423(15) 1 d D U P A 1
H3A H 0.0887 0.4519 0.3845 0.307 Uiso 0.423(15) 1 calc R U P A 1
H4A H 0.1243 0.3838 0.3858 0.307 Uiso 0.423(15) 1 calc R U P A 1
C92A C 0.143(2) 0.514(4) 0.4004(19) 0.249(19) Uani 0.423(15) 1 d D U P A 1
H5A H 0.1533 0.4937 0.4309 0.299 Uiso 0.423(15) 1 calc R U P A 1
H6A H 0.1288 0.5721 0.4020 0.299 Uiso 0.423(15) 1 calc R U P A 1
C93A C 0.1764(18) 0.528(4) 0.375(2) 0.242(19) Uani 0.423(15) 1 d D U P A 1
H7A H 0.1701 0.5762 0.3533 0.290 Uiso 0.423(15) 1 calc R U P A 1
H8A H 0.2013 0.5422 0.3960 0.290 Uiso 0.423(15) 1 calc R U P A 1
C94A C 0.1792(15) 0.436(3) 0.353(2) 0.226(18) Uani 0.423(15) 1 d D U P A 1
H9A H 0.1763 0.3869 0.3736 0.271 Uiso 0.423(15) 1 calc R U P A 1
H10A H 0.2052 0.4303 0.3451 0.271 Uiso 0.423(15) 1 calc R U P A 1
C95A C 0.147(2) 0.430(5) 0.3114(18) 0.228(19) Uani 0.423(15) 1 d D U P A 1
H11A H 0.1468 0.3694 0.2980 0.274 Uiso 0.423(15) 1 calc R U P A 1
H12A H 0.1509 0.4753 0.2896 0.274 Uiso 0.423(15) 1 calc R U P A 1
C90C C 0.0939(13) 0.383(3) 0.2591(14) 0.219(15) Uani 0.577(15) 1 d D U P A 2
H1C H 0.0855 0.3223 0.2673 0.263 Uiso 0.577(15) 1 calc R U P A 2
H2C H 0.1010 0.3760 0.2300 0.263 Uiso 0.577(15) 1 calc R U P A 2
C91C C 0.0580(12) 0.442(3) 0.2525(13) 0.238(15) Uani 0.577(15) 1 d D U P A 2
H3C H 0.0346 0.4059 0.2399 0.286 Uiso 0.577(15) 1 calc R U P A 2
H4C H 0.0606 0.4898 0.2309 0.286 Uiso 0.577(15) 1 calc R U P A 2
C92C C 0.0520(12) 0.486(3) 0.2946(16) 0.251(16) Uani 0.577(15) 1 d D U P A 2
H5C H 0.0256 0.4705 0.2994 0.301 Uiso 0.577(15) 1 calc R U P A 2
H6C H 0.0533 0.5522 0.2917 0.301 Uiso 0.577(15) 1 calc R U P A 2
C93C C 0.0830(12) 0.455(4) 0.3344(13) 0.240(15) Uani 0.577(15) 1 d D U P A 2
H7C H 0.0784 0.3908 0.3400 0.288 Uiso 0.577(15) 1 calc R U P A 2
H8C H 0.0794 0.4896 0.3606 0.288 Uiso 0.577(15) 1 calc R U P A 2
C94C C 0.1262(11) 0.467(3) 0.3289(15) 0.231(15) Uani 0.577(15) 1 d D U P A 2
H9C H 0.1313 0.5299 0.3219 0.277 Uiso 0.577(15) 1 calc R U P A 2
H10C H 0.1446 0.4495 0.3564 0.277 Uiso 0.577(15) 1 calc R U P A 2
C95C C 0.1310(11) 0.405(2) 0.2915(13) 0.185(12) Uani 0.577(15) 1 d D U P A 2
H11C H 0.1494 0.4338 0.2752 0.222 Uiso 0.577(15) 1 calc R U P A 2
H12C H 0.1432 0.3482 0.3041 0.222 Uiso 0.577(15) 1 calc R U P A 2
C90B C 0.4798(12) 0.446(2) 0.7699(15) 0.144(11) Uani 0.413(10) 1 d D U P B -1
H1B H 0.4854 0.4818 0.7972 0.173 Uiso 0.413(10) 1 calc R U P B -1
H2B H 0.4534 0.4638 0.7538 0.173 Uiso 0.413(10) 1 calc R U P B -1
C91B C 0.4763(13) 0.351(2) 0.7837(16) 0.147(11) Uani 0.413(10) 1 d D U P B -1
H3B H 0.4488 0.3316 0.7725 0.177 Uiso 0.413(10) 1 calc R U P B -1
H4B H 0.4807 0.3499 0.8163 0.177 Uiso 0.413(10) 1 calc R U P B -1
C92B C 0.5026(12) 0.279(2) 0.7703(14) 0.148(11) Uani 0.413(10) 1 d D U P B -1
H5B H 0.5257 0.2695 0.7944 0.177 Uiso 0.413(10) 1 calc R U P B -1
H6B H 0.4880 0.2212 0.7652 0.177 Uiso 0.413(10) 1 calc R U P B -1
C93B C 0.5157(10) 0.306(2) 0.7296(13) 0.133(10) Uani 0.413(10) 1 d D U P B -1
H7B H 0.5381 0.2667 0.7271 0.160 Uiso 0.413(10) 1 calc R U P B -1
H8B H 0.4942 0.2913 0.7045 0.160 Uiso 0.413(10) 1 calc R U P B -1
C94B C 0.5279(12) 0.400(2) 0.7231(14) 0.135(11) Uani 0.413(10) 1 d D U P B -1
H9B H 0.5240 0.4103 0.6910 0.163 Uiso 0.413(10) 1 calc R U P B -1
H10B H 0.5564 0.4041 0.7352 0.163 Uiso 0.413(10) 1 calc R U P B -1
C95B C 0.5082(13) 0.476(2) 0.7425(16) 0.142(11) Uani 0.413(10) 1 d D U P B -1
H11B H 0.5287 0.5139 0.7610 0.171 Uiso 0.413(10) 1 calc R U P B -1
H12B H 0.4941 0.5145 0.7183 0.171 Uiso 0.413(10) 1 calc R U P B -1
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
N1 C1 C2 123.7(8) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 118.5(8) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 118.0(7) . .
C2 C3 C6 120.0(7) . .
C4 C3 C6 122.0(7) . .
C3 C4 C5 118.7(8) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 122.7(8) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C1 N1 C5 118.4(7) . .
C1 N1 Zn1A 116.8(6) . .
C5 N1 Zn1A 124.8(6) . .
C1 N1 Zn1B 126.0(6) . .
C5 N1 Zn1B 115.6(6) . .
Zn1A N1 Zn1B 9.3(4) . .
N4 C6 N2 126.0(6) . .
N4 C6 C3 119.5(6) . .
N2 C6 C3 114.5(6) . .
C7 N2 C6 114.1(6) . .
N3 C7 N2 125.5(6) . .
N3 C7 C11 118.4(6) . .
N2 C7 C11 116.0(6) . .
C7 N3 C8 115.5(6) . .
N3 C8 N4 124.2(6) . .
N3 C8 C16 117.8(6) . .
N4 C8 C16 118.0(6) . .
C6 N4 C8 114.5(6) . .
N5 C9 C10 122.0(8) . .
N5 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
C11 C10 C9 118.9(8) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C10 C11 C12 119.5(7) . .
C10 C11 C7 119.6(7) . .
C12 C11 C7 120.9(7) . .
C13 C12 C11 118.9(7) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
N5 C13 C12 122.2(8) . .
N5 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C13 N5 C9 118.4(7) . .
C13 N5 Zn3 123.1(5) . 6_566
C9 N5 Zn3 118.3(6) . 6_566
N6 C14 C15 123.6(8) . .
N6 C14 H14 118.2 . .
C15 C14 H14 118.2 . .
C16 C15 C14 119.9(7) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 116.7(7) . .
C15 C16 C8 124.1(7) . .
C17 C16 C8 119.2(6) . .
C18 C17 C16 119.9(7) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
N6 C18 C17 122.4(7) . .
N6 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C14 N6 C18 117.5(7) . .
C14 N6 Zn2B 123.1(6) . .
C18 N6 Zn2B 119.3(6) . .
C14 N6 Zn2A 117.0(6) . .
C18 N6 Zn2A 124.6(6) . .
Zn2B N6 Zn2A 10.7(3) . .
N7 C19 C20 122.8(9) . .
N7 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C19 C20 C21 118.1(8) . .
C19 C20 H20 120.9 . .
C21 C20 H20 120.9 . .
C22 C21 C20 119.2(8) . .
C22 C21 C24 120.3(8) . .
C20 C21 C24 120.5(7) . .
C21 C22 C23 118.1(9) . .
C21 C22 H22 121.0 . .
C23 C22 H22 121.0 . .
N7 C23 C22 123.2(9) . .
N7 C23 H23 118.4 . .
C22 C23 H23 118.4 . .
N10 C24 N8 126.2(7) . .
N10 C24 C21 116.9(7) . .
N8 C24 C21 116.8(7) . .
N8 C25 N9 125.4(7) . .
N8 C25 C34 117.2(7) . .
N9 C25 C34 117.4(7) . .
N9 C26 N10 126.4(7) . .
N9 C26 C29 117.1(7) . .
N10 C26 C29 116.5(6) . .
C27 C28 C29 118.8(7) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
N11 C27 C28 123.6(8) . .
N11 C27 H27 118.2 . .
C28 C27 H27 118.2 . .
C28 C29 C30 117.9(8) . .
C28 C29 C26 121.7(7) . .
C30 C29 C26 120.3(8) . .
C31 C30 C29 118.1(10) . .
C31 C30 H30 120.9 . .
C29 C30 H30 120.9 . .
N11 C31 C30 123.8(9) . .
N11 C31 H31 118.1 . .
C30 C31 H31 118.1 . .
N12 C32 C33 122.7(8) . .
N12 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C34 C33 C32 118.5(8) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C33 C34 C35 119.3(8) . .
C33 C34 C25 121.0(7) . .
C35 C34 C25 119.7(8) . .
C34 C35 C36 118.5(10) . .
C34 C35 H35 120.8 . .
C36 C35 H35 120.8 . .
N12 C36 C35 123.1(9) . .
N12 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
C38 C37 C42 117.2(16) . .
C38 C37 C43 123.0(17) . .
C42 C37 C43 119.8(16) . .
C37 C38 C39 123.5(17) . .
C37 C38 H38 118.2 . .
C39 C38 H38 118.2 . .
C38 C39 C40 118.5(17) . .
C38 C39 H39 120.8 . .
C40 C39 H39 120.8 . .
C41 C40 C39 118.7(18) . .
C41 C40 H40 120.7 . .
C39 C40 H40 120.7 . .
C40 C41 C42 121.8(19) . .
C40 C41 H41 119.1 . .
C42 C41 H41 119.1 . .
C41 C42 C37 120.1(18) . .
C41 C42 H42 119.9 . .
C37 C42 H42 119.9 . .
O1 C43 O2 115(2) . .
O1 C43 C37 122.1(19) . .
O2 C43 C37 122(2) . .
C45 C44 C49 120.0 . .
C45 C44 C50 121.6(11) . .
C49 C44 C50 118.4(11) . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C48 C49 C44 120.0 . .
C48 C49 H49 120.0 . .
C44 C49 H49 120.0 . .
O3 C50 O4 118(2) . .
O3 C50 C44 120.3(18) . .
O4 C50 C44 121.7(18) . .
C56 C51 C52 119.1(17) . .
C56 C51 C57 118.5(17) . .
C52 C51 C57 122.2(17) . .
C51 C52 C53 121.1(19) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C54 C53 C52 118.0(19) . .
C54 C53 H53 121.0 . .
C52 C53 H53 121.0 . .
C53 C54 C55 121(2) . .
C53 C54 H54 119.4 . .
C55 C54 H54 119.4 . .
C56 C55 C54 118(2) . .
C56 C55 H55 120.9 . .
C54 C55 H55 120.9 . .
C51 C56 C55 120.3(19) . .
C51 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
O5 C57 O6 118(2) . .
O5 C57 C51 123.0(19) . .
O6 C57 C51 118.9(19) . .
C63 C58 C59 122.6(18) . .
C63 C58 C64 118.2(18) . .
C59 C58 C64 119.1(18) . .
C58 C59 C60 118.7(19) . .
C58 C59 H59 120.6 . .
C60 C59 H59 120.6 . .
C58 C63 C62 118(2) . .
C58 C63 H63 121.1 . .
C62 C63 H63 121.1 . .
O7 C64 O8 117(2) . .
O7 C64 C58 125(2) . .
O8 C64 C58 118(2) . .
C61 C62 C63 116(2) . .
C61 C62 H62 121.9 . .
C63 C62 H62 121.9 . .
C60 C61 C62 124(2) . .
C60 C61 H61 118.2 . .
C62 C61 H61 118.2 . .
C61 C60 C59 118(2) . .
C61 C60 H60 121.2 . .
C59 C60 H60 121.2 . .
C23 N7 C19 118.7(8) . .
C23 N7 Zn1B 125.5(7) . .
C19 N7 Zn1B 115.7(7) . .
C23 N7 Zn1A 116.4(6) . .
C19 N7 Zn1A 124.7(7) . .
Zn1B N7 Zn1A 9.5(4) . .
C24 N8 C25 114.0(7) . .
C26 N9 C25 114.0(7) . .
C24 N10 C26 113.9(6) . .
C31 N11 C27 117.5(8) . .
C31 N11 Zn2B 115.6(6) . 3_545
C27 N11 Zn2B 126.8(7) . 3_545
C31 N11 Zn2A 125.8(6) . 3_545
C27 N11 Zn2A 116.7(7) . 3_545
Zn2B N11 Zn2A 10.2(3) 3_545 3_545
C36 N12 C32 118.0(7) . .
C36 N12 Zn3 119.5(6) . .
C32 N12 Zn3 122.2(6) . .
N1 Zn1A N7 100.1(4) . .
N1 Zn1A I1B 115.8(4) . .
N7 Zn1A I1B 113.0(5) . .
N1 Zn1A I1A 109.0(4) . .
N7 Zn1A I1A 108.4(4) . .
I1B Zn1A I1A 10.1(2) . .
N1 Zn1A I2A 109.5(4) . .
N7 Zn1A I2A 103.8(4) . .
I1B Zn1A I2A 113.3(4) . .
I1A Zn1A I2A 123.5(3) . .
N1 Zn1A I2B 101.0(4) . .
N7 Zn1A I2B 100.9(4) . .
I1B Zn1A I2B 122.8(4) . .
I1A Zn1A I2B 132.9(4) . .
I2A Zn1A I2B 9.99(17) . .
I1B I1A Zn1A 51.4(13) . .
I1B I1A Zn1B 48.7(12) . .
Zn1A I1A Zn1B 3.2(6) . .
I2B I2A Zn1B 113.0(13) . .
I2B I2A Zn1A 116.8(12) . .
Zn1B I2A Zn1A 5.3(6) . .
N7 Zn1B N1 100.3(8) . .
N7 Zn1B I2A 117.1(8) . .
N1 Zn1B I2A 117.5(9) . .
N7 Zn1B I1B 104.9(8) . .
N1 Zn1B I1B 102.4(6) . .
I2A Zn1B I1B 112.6(8) . .
N7 Zn1B I2B 114.0(7) . .
N1 Zn1B I2B 108.8(8) . .
I2A Zn1B I2B 11.52(19) . .
I1B Zn1B I2B 123.4(8) . .
N7 Zn1B I1A 100.1(7) . .
N1 Zn1B I1A 96.5(5) . .
I2A Zn1B I1A 121.2(7) . .
I1B Zn1B I1A 8.6(2) . .
I2B Zn1B I1A 131.9(7) . .
I1A I1B Zn1A 118.5(14) . .
I1A I1B Zn1B 122.7(14) . .
Zn1A I1B Zn1B 4.7(6) . .
I2A I2B Zn1B 55.5(12) . .
I2A I2B Zn1A 53.2(11) . .
Zn1B I2B Zn1A 4.0(6) . .
N6 Zn2A N11 98.0(5) . 3_455
N6 Zn2A I4B 115.2(5) . .
N11 Zn2A I4B 115.0(5) 3_455 .
N6 Zn2A I4A 111.8(5) . .
N11 Zn2A I4A 110.9(5) 3_455 .
I4B Zn2A I4A 6.5(2) . .
N6 Zn2A I3A 102.7(4) . .
N11 Zn2A I3A 105.9(4) 3_455 .
I4B Zn2A I3A 117.6(5) . .
I4A Zn2A I3A 124.1(4) . .
N6 Zn2A I3B 97.9(4) . .
N11 Zn2A I3B 96.0(4) 3_455 .
I4B Zn2A I3B 129.1(5) . .
I4A Zn2A I3B 135.6(4) . .
I3A Zn2A I3B 12.03(9) . .
I3B I3A Zn2B 103.3(6) . .
I3B I3A Zn2A 110.5(6) . .
Zn2B I3A Zn2A 7.3(4) . .
Zn2A I4A Zn2B 1.3(4) . .
N11 Zn2B N6 103.3(4) 3_455 .
N11 Zn2B I3A 119.3(4) 3_455 .
N6 Zn2B I3A 112.9(4) . .
N11 Zn2B I4B 104.6(4) 3_455 .
N6 Zn2B I4B 102.6(3) . .
I3A Zn2B I4B 112.3(3) . .
N11 Zn2B I3B 108.8(4) 3_455 .
N6 Zn2B I3B 109.2(3) . .
I3A Zn2B I3B 14.00(9) . .
I4B Zn2B I3B 125.9(3) . .
N11 Zn2B I4A 100.9(3) 3_455 .
N6 Zn2B I4A 99.9(3) . .
I3A Zn2B I4A 117.7(3) . .
I4B Zn2B I4A 5.4(2) . .
I3B Zn2B I4A 131.3(3) . .
I3A I3B Zn2B 62.7(5) . .
I3A I3B Zn2A 57.4(5) . .
Zn2B I3B Zn2A 5.3(4) . .
Zn2A I4B Zn2B 2.3(4) . .
N5 Zn3 N12 98.2(3) 6_565 .
N5 Zn3 I6A 106.1(2) 6_565 .
N12 Zn3 I6A 107.0(2) . .
N5 Zn3 I5 102.1(2) 6_565 .
N12 Zn3 I5 107.8(2) . .
I6A Zn3 I5 130.90(13) . .
N5 Zn3 I6B 112.8(3) 6_565 .
N12 Zn3 I6B 105.6(2) . .
I6A Zn3 I6B 6.8(2) . .
I5 Zn3 I6B 126.73(12) . .
C91A C90A C95A 109(2) . .
C91A C90A H1A 110.0 . .
C95A C90A H1A 110.0 . .
C91A C90A H2A 110.0 . .
C95A C90A H2A 110.0 . .
H1A C90A H2A 108.3 . .
C92A C91A C90A 116(3) . .
C92A C91A H3A 108.2 . .
C90A C91A H3A 108.2 . .
C92A C91A H4A 108.2 . .
C90A C91A H4A 108.2 . .
H3A C91A H4A 107.4 . .
C91A C92A C93A 108(2) . .
C91A C92A H5A 110.0 . .
C93A C92A H5A 110.0 . .
C91A C92A H6A 110.0 . .
C93A C92A H6A 110.0 . .
H5A C92A H6A 108.4 . .
C94A C93A C92A 104(2) . .
C94A C93A H7A 111.0 . .
C92A C93A H7A 111.0 . .
C94A C93A H8A 111.0 . .
C92A C93A H8A 111.0 . .
H7A C93A H8A 109.0 . .
C93A C94A C95A 109(3) . .
C93A C94A H9A 109.8 . .
C95A C94A H9A 109.8 . .
C93A C94A H10A 109.8 . .
C95A C94A H10A 109.8 . .
H9A C94A H10A 108.3 . .
C94A C95A C90A 107(2) . .
C94A C95A H11A 110.3 . .
C90A C95A H11A 110.3 . .
C94A C95A H12A 110.3 . .
C90A C95A H12A 110.3 . .
H11A C95A H12A 108.5 . .
C95C C90C C91C 122(2) . .
C95C C90C H1C 106.7 . .
C91C C90C H1C 106.7 . .
C95C C90C H2C 106.7 . .
C91C C90C H2C 106.7 . .
H1C C90C H2C 106.6 . .
C90C C91C C92C 113(2) . .
C90C C91C H3C 109.0 . .
C92C C91C H3C 109.0 . .
C90C C91C H4C 109.0 . .
C92C C91C H4C 109.0 . .
H3C C91C H4C 107.8 . .
C91C C92C C93C 111(2) . .
C91C C92C H5C 109.3 . .
C93C C92C H5C 109.3 . .
C91C C92C H6C 109.3 . .
C93C C92C H6C 109.3 . .
H5C C92C H6C 108.0 . .
C92C C93C C94C 115(3) . .
C92C C93C H7C 108.6 . .
C94C C93C H7C 108.6 . .
C92C C93C H8C 108.6 . .
C94C C93C H8C 108.6 . .
H7C C93C H8C 107.6 . .
C95C C94C C93C 106(2) . .
C95C C94C H9C 110.5 . .
C93C C94C H9C 110.5 . .
C95C C94C H10C 110.5 . .
C93C C94C H10C 110.5 . .
H9C C94C H10C 108.7 . .
C90C C95C C94C 115(2) . .
C90C C95C H11C 108.4 . .
C94C C95C H11C 108.4 . .
C90C C95C H12C 108.4 . .
C94C C95C H12C 108.4 . .
H11C C95C H12C 107.5 . .
C91B C90B C95B 124(2) . .
C91B C90B H1B 106.4 . .
C95B C90B H1B 106.4 . .
C91B C90B H2B 106.4 . .
C95B C90B H2B 106.4 . .
H1B C90B H2B 106.5 . .
C90B C91B C92B 120(2) . .
C90B C91B H3B 107.4 . .
C92B C91B H3B 107.4 . .
C90B C91B H4B 107.4 . .
C92B C91B H4B 107.4 . .
H3B C91B H4B 106.9 . .
C93B C92B C91B 111(2) . .
C93B C92B H5B 109.5 . .
C91B C92B H5B 109.5 . .
C93B C92B H6B 109.5 . .
C91B C92B H6B 109.5 . .
H5B C92B H6B 108.1 . .
C94B C93B C92B 121(2) . .
C94B C93B H7B 107.0 . .
C92B C93B H7B 107.0 . .
C94B C93B H8B 107.0 . .
C92B C93B H8B 107.0 . .
H7B C93B H8B 106.8 . .
C93B C94B C95B 119(2) . .
C93B C94B H9B 107.6 . .
C95B C94B H9B 107.6 . .
C93B C94B H10B 107.6 . .
C95B C94B H10B 107.6 . .
H9B C94B H10B 107.0 . .
C90B C95B C94B 114(2) . .
C90B C95B H11B 108.8 . .
C94B C95B H11B 108.8 . .
C90B C95B H12B 108.8 . .
C94B C95B H12B 108.8 . .
H11B C95B H12B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.308(11) .
C1 C2 1.383(10) .
C1 H1 0.9500 .
C2 C3 1.382(11) .
C2 H2 0.9500 .
C3 C4 1.389(11) .
C3 C6 1.492(9) .
C4 C5 1.390(12) .
C4 H4 0.9500 .
C5 N1 1.321(12) .
C5 H5 0.9500 .
N1 Zn1A 2.059(11) .
N1 Zn1B 2.13(2) .
C6 N4 1.321(10) .
C6 N2 1.339(9) .
N2 C7 1.329(9) .
C7 N3 1.320(9) .
C7 C11 1.504(10) .
N3 C8 1.336(9) .
C8 N4 1.346(9) .
C8 C16 1.471(10) .
C9 N5 1.339(12) .
C9 C10 1.388(12) .
C9 H9 0.9500 .
C10 C11 1.352(12) .
C10 H10 0.9500 .
C11 C12 1.381(11) .
C12 C13 1.376(11) .
C12 H12 0.9500 .
C13 N5 1.329(11) .
C13 H13 0.9500 .
N5 Zn3 2.070(6) 6_566
C14 N6 1.328(11) .
C14 C15 1.369(12) .
C14 H14 0.9500 .
C15 C16 1.367(10) .
C15 H15 0.9500 .
C16 C17 1.399(10) .
C17 C18 1.373(11) .
C17 H17 0.9500 .
C18 N6 1.331(10) .
C18 H18 0.9500 .
N6 Zn2B 2.047(10) .
N6 Zn2A 2.096(13) .
C19 N7 1.326(12) .
C19 C20 1.388(13) .
C19 H19 0.9500 .
C20 C21 1.391(13) .
C20 H20 0.9500 .
C21 C22 1.369(12) .
C21 C24 1.483(11) .
C22 C23 1.399(14) .
C22 H22 0.9500 .
C23 N7 1.311(13) .
C23 H23 0.9500 .
C24 N10 1.329(11) .
C24 N8 1.335(10) .
C25 N8 1.340(10) .
C25 N9 1.343(10) .
C25 C34 1.497(10) .
C26 N9 1.328(9) .
C26 N10 1.333(11) .
C26 C29 1.480(11) .
C28 C27 1.362(12) .
C28 C29 1.389(12) .
C28 H28 0.9500 .
C27 N11 1.333(11) .
C27 H27 0.9500 .
C29 C30 1.390(12) .
C30 C31 1.380(16) .
C30 H30 0.9500 .
C31 N11 1.311(15) .
C31 H31 0.9500 .
C32 N12 1.327(11) .
C32 C33 1.391(10) .
C32 H32 0.9500 .
C33 C34 1.366(12) .
C33 H33 0.9500 .
C34 C35 1.369(13) .
C35 C36 1.387(13) .
C35 H35 0.9500 .
C36 N12 1.321(13) .
C36 H36 0.9500 .
C37 C38 1.375(16) .
C37 C42 1.380(16) .
C37 C43 1.49(2) .
C38 C39 1.380(16) .
C38 H38 0.9500 .
C39 C40 1.382(17) .
C39 H39 0.9500 .
C40 C41 1.380(17) .
C40 H40 0.9500 .
C41 C42 1.380(17) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 O1 1.29(2) .
C43 O2 1.33(2) .
C44 C45 1.3900 .
C44 C49 1.3900 .
C44 C50 1.47(2) .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 O3 1.28(2) .
C50 O4 1.31(2) .
C51 C56 1.378(17) .
C51 C52 1.379(16) .
C51 C57 1.48(2) .
C52 C53 1.390(17) .
C52 H52 0.9500 .
C53 C54 1.388(17) .
C53 H53 0.9500 .
C54 C55 1.388(18) .
C54 H54 0.9500 .
C55 C56 1.383(17) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 O5 1.29(2) .
C57 O6 1.32(2) .
C58 C63 1.369(17) .
C58 C59 1.376(17) .
C58 C64 1.48(2) .
C59 C60 1.384(17) .
C59 H59 0.9500 .
C63 C62 1.393(17) .
C63 H63 0.9500 .
C64 O7 1.28(2) .
C64 O8 1.31(2) .
C62 C61 1.383(18) .
C62 H62 0.9500 .
C61 C60 1.378(18) .
C61 H61 0.9500 .
C60 H60 0.9500 .
N7 Zn1B 2.02(2) .
N7 Zn1A 2.101(12) .
N11 Zn2B 2.034(11) 3_545
N11 Zn2A 2.145(14) 3_545
N12 Zn3 2.081(6) .
Zn1A I1B 2.255(11) .
Zn1A I1A 2.536(6) .
Zn1A I2A 2.548(6) .
Zn1A I2B 2.841(11) .
I1A I1B 0.508(9) .
I1A Zn1B 2.851(13) .
I2A I2B 0.552(8) .
I2A Zn1B 2.279(16) .
Zn1B I1B 2.545(12) .
Zn1B I2B 2.546(12) .
Zn2A N11 2.145(14) 3_455
Zn2A I4B 2.158(8) .
Zn2A I4A 2.538(8) .
Zn2A I3A 2.555(9) .
Zn2A I3B 2.839(9) .
I3A I3B 0.632(4) .
I3A Zn2B 2.321(8) .
I4A Zn2B 2.923(7) .
Zn2B N11 2.034(11) 3_455
Zn2B I4B 2.536(6) .
Zn2B I3B 2.542(6) .
Zn3 N5 2.070(6) 6_565
Zn3 I6A 2.512(5) .
Zn3 I5 2.5277(15) .
Zn3 I6B 2.565(5) .
C90A C91A 1.53(2) .
C90A C95A 1.55(2) .
C90A H1A 0.9900 .
C90A H2A 0.9900 .
C91A C92A 1.53(2) .
C91A H3A 0.9900 .
C91A H4A 0.9900 .
C92A C93A 1.55(2) .
C92A H5A 0.9900 .
C92A H6A 0.9900 .
C93A C94A 1.54(2) .
C93A H7A 0.9900 .
C93A H8A 0.9900 .
C94A C95A 1.54(2) .
C94A H9A 0.9900 .
C94A H10A 0.9900 .
C95A H11A 0.9900 .
C95A H12A 0.9900 .
C90C C95C 1.503(19) .
C90C C91C 1.510(18) .
C90C H1C 0.9900 .
C90C H2C 0.9900 .
C91C C92C 1.512(19) .
C91C H3C 0.9900 .
C91C H4C 0.9900 .
C92C C93C 1.535(19) .
C92C H5C 0.9900 .
C92C H6C 0.9900 .
C93C C94C 1.558(19) .
C93C H7C 0.9900 .
C93C H8C 0.9900 .
C94C C95C 1.516(19) .
C94C H9C 0.9900 .
C94C H10C 0.9900 .
C95C H11C 0.9900 .
C95C H12C 0.9900 .
C90B C91B 1.488(19) .
C90B C95B 1.501(19) .
C90B H1B 0.9900 .
C90B H2B 0.9900 .
C91B C92B 1.516(19) .
C91B H3B 0.9900 .
C91B H4B 0.9900 .
C92B C93B 1.487(19) .
C92B H5B 0.9900 .
C92B H6B 0.9900 .
C93B C94B 1.482(19) .
C93B H7B 0.9900 .
C93B H8B 0.9900 .
C94B C95B 1.516(19) .
C94B H9B 0.9900 .
C94B H10B 0.9900 .
C95B H11B 0.9900 .
C95B H12B 0.9900 .
