#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545858.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1545858
loop_
_publ_author_name
'Hoshino, Manabu'
'Khutia, Anupam'
'Xing, Hongzhu'
'Inokuma, Yasuhide'
'Fujita, Makoto'
_publ_section_title
;
 The crystalline sponge method updated
;
_journal_coeditor_code           DE5035SUP1
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              139
_journal_page_last               151
_journal_paper_doi               10.1107/S2052252515024379
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C66 H84 I6 N12 Zn3'
_chemical_formula_weight         2002.96
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.675(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.3760(7)
_cell_length_b                   15.0832(3)
_cell_length_c                   29.6413(9)
_cell_measurement_reflns_used    22670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2820
_cell_measurement_theta_min      3.1520
_cell_volume                     15103.0(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2332
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            82446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.514
_diffrn_reflns_theta_min         3.034
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.718
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.762
_exptl_crystal_description       block
_exptl_crystal_F_000             7776
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         15727
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0547
_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)+(0.0735P)²+105.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13448
_reflns_number_total             15727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           cyclohexane
_cod_database_code               1545858
_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   0.087
_shelx_estimated_absorpt_t_max   0.424
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
Zn1A Zn 0.32989(13) 0.3664(4) 0.72877(18) 0.0541(8) Uani 0.561(14) 1 d . . P A
1
I11A I 0.37474(7) 0.34703(15) 0.80671(9) 0.0717(6) Uani 0.561(14) 1 d . . P A 1
I12A I 0.26932(10) 0.2726(2) 0.70108(11) 0.0809(7) Uani 0.561(14) 1 d . . P A 1
I21A I 0.62000(3) 0.73986(4) 0.57062(3) 0.0578(5) Uani 0.727(7) 1 d . U P B 1
I22A I 0.66018(4) 0.55467(12) 0.46695(4) 0.0684(4) Uani 0.727(7) 1 d . U P B 1
Zn1B Zn 0.3190(4) 0.3656(5) 0.7165(4) 0.082(2) Uani 0.439(14) 1 d . . P A 2
I11B I 0.3612(4) 0.3319(5) 0.7948(4) 0.131(3) Uani 0.439(14) 1 d . . P A 2
I12B I 0.2561(3) 0.2857(4) 0.6834(5) 0.137(3) Uani 0.439(14) 1 d . . P A 2
I21B I 0.6237(4) 0.7388(6) 0.5632(6) 0.308(10) Uani 0.273(7) 1 d . U P B 2
I22B I 0.6568(2) 0.5648(7) 0.4665(3) 0.182(5) Uani 0.273(7) 1 d . U P B 2
Zn2 Zn 0.63506(3) 0.59310(6) 0.53942(3) 0.0551(2) Uani 1 1 d . U . . .
Zn3 Zn 0.42015(2) -0.12734(5) 0.40726(3) 0.03944(17) Uani 1 1 d . . . . .
I31 I 0.38349(2) -0.23846(3) 0.44756(2) 0.05040(12) Uani 1 1 d . . . . .
I32 I 0.47317(2) -0.15666(3) 0.36056(2) 0.05524(12) Uani 1 1 d . . . . .
N101 N 0.3617(2) 0.3516(4) 0.6767(3) 0.0695(19) Uani 1 1 d . . . . .
C102 C 0.3945(4) 0.3965(7) 0.6790(5) 0.100(4) Uani 1 1 d . . . . .
H102 H 0.4003 0.4418 0.7015 0.120 Uiso 1 1 calc R U . . .
C103 C 0.4209(3) 0.3812(6) 0.6505(4) 0.090(3) Uani 1 1 d . . . . .
H103 H 0.4445 0.4151 0.6540 0.108 Uiso 1 1 calc R U . . .
C104 C 0.4134(2) 0.3173(4) 0.6169(3) 0.0493(14) Uani 1 1 d . . . . .
C105 C 0.3784(2) 0.2710(5) 0.6138(3) 0.0622(18) Uani 1 1 d . . . . .
H105 H 0.3718 0.2262 0.5911 0.075 Uiso 1 1 calc R U . . .
C106 C 0.3531(3) 0.2898(5) 0.6437(3) 0.068(2) Uani 1 1 d . . . . .
H106 H 0.3289 0.2581 0.6409 0.081 Uiso 1 1 calc R U . . .
N111 N 0.58576(15) 0.5131(4) 0.5408(2) 0.0495(12) Uani 1 1 d . . . . .
C112 C 0.5724(2) 0.5029(6) 0.5800(3) 0.070(2) Uani 1 1 d . . . . .
H112 H 0.5854 0.5343 0.6063 0.083 Uiso 1 1 calc R U . . .
C113 C 0.5413(2) 0.4504(5) 0.5845(3) 0.0613(19) Uani 1 1 d . . . . .
H113 H 0.5323 0.4469 0.6128 0.074 Uiso 1 1 calc R U . . .
C114 C 0.52315(17) 0.4018(4) 0.5466(2) 0.0428(13) Uani 1 1 d . . . . .
C115 C 0.53715(18) 0.4103(4) 0.5067(2) 0.0448(13) Uani 1 1 d . . . . .
H115 H 0.5256 0.3770 0.4804 0.054 Uiso 1 1 calc R U . . .
C116 C 0.56807(18) 0.4673(4) 0.5048(2) 0.0462(13) Uani 1 1 d . . . . .
H116 H 0.5770 0.4740 0.4765 0.055 Uiso 1 1 calc R U . . .
N121 N 0.44073(14) -0.0268(3) 0.45372(17) 0.0402(10) Uani 1 1 d . . . . .
C122 C 0.42126(19) -0.0109(4) 0.4876(2) 0.0473(14) Uani 1 1 d . . . . .
H122 H 0.4026 -0.0535 0.4939 0.057 Uiso 1 1 calc R U . . .
C123 C 0.42686(19) 0.0638(4) 0.5138(2) 0.0468(13) Uani 1 1 d . . . . .
H123 H 0.4124 0.0725 0.5378 0.056 Uiso 1 1 calc R U . . .
C124 C 0.45398(16) 0.1275(4) 0.50516(19) 0.0377(11) Uani 1 1 d . . . . .
C125 C 0.47553(16) 0.1090(4) 0.4710(2) 0.0408(12) Uani 1 1 d . . . . .
H125 H 0.4951 0.1494 0.4649 0.049 Uiso 1 1 calc R U . . .
C126 C 0.46835(17) 0.0319(4) 0.4461(2) 0.0394(11) Uani 1 1 d . . . . .
H126 H 0.4833 0.0196 0.4229 0.047 Uiso 1 1 calc R U . . .
C131 C 0.43973(18) 0.2999(4) 0.5846(2) 0.0451(13) Uani 1 1 d . . . . .
N132 N 0.46853(15) 0.3590(3) 0.58158(19) 0.0453(11) Uani 1 1 d . . . . .
C133 C 0.49044(17) 0.3398(4) 0.5508(2) 0.0418(12) Uani 1 1 d . . . . .
N134 N 0.48712(14) 0.2682(3) 0.52366(17) 0.0423(11) Uani 1 1 d . . . . .
C135 C 0.45842(16) 0.2120(4) 0.53139(19) 0.0398(12) Uani 1 1 d . . . . .
N136 N 0.43410(15) 0.2247(3) 0.56029(18) 0.0433(11) Uani 1 1 d . . . . .
N141 N 0.67533(17) 0.5330(4) 0.5906(2) 0.0535(14) Uani 1 1 d . . . . .
C142 C 0.6997(2) 0.5797(4) 0.6225(3) 0.061(2) Uani 1 1 d . . . . .
H142 H 0.6974 0.6425 0.6226 0.074 Uiso 1 1 calc R U . . .
C143 C 0.7278(2) 0.5395(4) 0.6551(3) 0.0594(19) Uani 1 1 d . . . . .
H143 H 0.7448 0.5741 0.6773 0.071 Uiso 1 1 calc R U . . .
C144 C 0.73111(17) 0.4481(4) 0.6553(2) 0.0425(13) Uani 1 1 d . . . . .
C145 C 0.7060(2) 0.4002(4) 0.6225(2) 0.0520(16) Uani 1 1 d . . . . .
H145 H 0.7075 0.3373 0.6219 0.062 Uiso 1 1 calc R U . . .
C146 C 0.6786(2) 0.4451(4) 0.5907(3) 0.0574(18) Uani 1 1 d . . . . .
H146 H 0.6614 0.4119 0.5680 0.069 Uiso 1 1 calc R U . . .
N151 N 0.87716(14) 0.5533(3) 0.86378(17) 0.0404(10) Uani 1 1 d . . . . .
C152 C 0.84999(19) 0.5955(4) 0.8330(2) 0.0469(14) Uani 1 1 d . . . . .
H152 H 0.8471 0.6578 0.8358 0.056 Uiso 1 1 calc R U . . .
C153 C 0.82605(19) 0.5518(4) 0.7973(2) 0.0473(14) Uani 1 1 d . . . . .
H153 H 0.8074 0.5836 0.7756 0.057 Uiso 1 1 calc R U . . .
C154 C 0.82983(16) 0.4605(3) 0.7939(2) 0.0373(11) Uani 1 1 d . . . . .
C155 C 0.85562(19) 0.4165(4) 0.8275(2) 0.0495(15) Uani 1 1 d . . . . .
H155 H 0.8577 0.3537 0.8272 0.059 Uiso 1 1 calc R U . . .
C156 C 0.8784(2) 0.4658(4) 0.8619(2) 0.0522(16) Uani 1 1 d . . . . .
H156 H 0.8959 0.4353 0.8854 0.063 Uiso 1 1 calc R U . . .
N161 N 0.8125(2) 0.0007(4) 0.7205(3) 0.0638(17) Uani 1 1 d . . . . .
C162 C 0.8306(3) 0.0531(5) 0.7538(3) 0.073(2) Uani 1 1 d . . . . .
H162 H 0.8484 0.0274 0.7787 0.088 Uiso 1 1 calc R U . . .
C163 C 0.8247(3) 0.1444(5) 0.7535(3) 0.068(2) Uani 1 1 d . . . . .
H163 H 0.8379 0.1801 0.7781 0.082 Uiso 1 1 calc R U . . .
C164 C 0.79972(19) 0.1818(4) 0.7175(2) 0.0472(14) Uani 1 1 d . . . . .
C165 C 0.7813(2) 0.1284(5) 0.6826(3) 0.0605(18) Uani 1 1 d . . . . .
H165 H 0.7637 0.1525 0.6571 0.073 Uiso 1 1 calc R U . . .
C166 C 0.7891(2) 0.0380(5) 0.6856(4) 0.070(2) Uani 1 1 d . . . . .
H166 H 0.7768 0.0012 0.6610 0.084 Uiso 1 1 calc R U . . .
C171 C 0.76049(16) 0.4023(4) 0.6906(2) 0.0404(12) Uani 1 1 d . . . . .
N172 N 0.77979(14) 0.4529(3) 0.72503(18) 0.0409(10) Uani 1 1 d . . . . .
C173 C 0.80715(16) 0.4100(4) 0.7548(2) 0.0381(11) Uani 1 1 d . . . . .
N174 N 0.81582(14) 0.3239(3) 0.75197(18) 0.0413(10) Uani 1 1 d . . . . .
C175 C 0.79361(17) 0.2798(4) 0.7176(2) 0.0417(12) Uani 1 1 d . . . . .
N176 N 0.76591(14) 0.3156(3) 0.68563(18) 0.0425(11) Uani 1 1 d . . . . .
C90A C 0.4664(4) 0.2146(10) 0.3470(4) 0.102(4) Uani 1 1 d . . . . .
H90A H 0.4894 0.1908 0.3688 0.123 Uiso 1 1 calc R U . . .
H90B H 0.4420 0.1933 0.3568 0.123 Uiso 1 1 calc R U . . .
C91A C 0.4674(5) 0.1804(13) 0.2998(5) 0.132(5) Uani 1 1 d . . . . .
H91A H 0.4653 0.1149 0.2996 0.158 Uiso 1 1 calc R U . . .
H91B H 0.4930 0.1963 0.2911 0.158 Uiso 1 1 calc R U . . .
C92A C 0.4337(4) 0.2193(11) 0.2649(5) 0.117(4) Uani 1 1 d . . . . .
H92A H 0.4359 0.1988 0.2337 0.141 Uiso 1 1 calc R U . . .
H92B H 0.4081 0.1979 0.2716 0.141 Uiso 1 1 calc R U . . .
C93A C 0.4345(5) 0.3194(13) 0.2663(5) 0.136(6) Uani 1 1 d . . . . .
H93A H 0.4585 0.3410 0.2558 0.163 Uiso 1 1 calc R U . . .
H93B H 0.4111 0.3429 0.2451 0.163 Uiso 1 1 calc R U . . .
C94A C 0.4344(5) 0.3527(13) 0.3137(5) 0.143(7) Uani 1 1 d . . . . .
H94A H 0.4089 0.3370 0.3225 0.172 Uiso 1 1 calc R U . . .
H94B H 0.4364 0.4181 0.3137 0.172 Uiso 1 1 calc R U . . .
C95A C 0.4674(4) 0.3162(11) 0.3489(4) 0.111(4) Uani 1 1 d . . . . .
H95A H 0.4645 0.3366 0.3798 0.134 Uiso 1 1 calc R U . . .
H95B H 0.4931 0.3378 0.3428 0.134 Uiso 1 1 calc R U . . .
C90B C 0.5842(4) 0.2164(13) 0.4097(5) 0.124(5) Uani 1 1 d . . . . .
H90C H 0.5680 0.1876 0.3825 0.148 Uiso 1 1 calc R U . . .
H90D H 0.5780 0.1875 0.4375 0.148 Uiso 1 1 calc R U . . .
C91B C 0.5744(5) 0.3082(11) 0.4101(4) 0.115(4) Uani 1 1 d . . . . .
H91C H 0.5890 0.3352 0.4387 0.138 Uiso 1 1 calc R U . . .
H91D H 0.5457 0.3140 0.4103 0.138 Uiso 1 1 calc R U . . .
C92B C 0.5843(5) 0.3609(12) 0.3678(7) 0.148(7) Uani 1 1 d . . . . .
H92C H 0.5671 0.3402 0.3392 0.178 Uiso 1 1 calc R U . . .
H92D H 0.5793 0.4249 0.3714 0.178 Uiso 1 1 calc R U . . .
C93B C 0.6268(4) 0.3468(10) 0.3647(6) 0.120(5) Uani 1 1 d . . . . .
H93C H 0.6437 0.3797 0.3898 0.144 Uiso 1 1 calc R U . . .
H93D H 0.6316 0.3714 0.3352 0.144 Uiso 1 1 calc R U . . .
C94B C 0.6388(4) 0.2470(9) 0.3678(4) 0.100(4) Uani 1 1 d . . . . .
H94C H 0.6256 0.2161 0.3396 0.120 Uiso 1 1 calc R U . . .
H94D H 0.6677 0.2419 0.3697 0.120 Uiso 1 1 calc R U . . .
C95B C 0.6274(4) 0.2038(11) 0.4083(4) 0.111(4) Uani 1 1 d . . . . .
H95C H 0.6435 0.2290 0.4366 0.133 Uiso 1 1 calc R U . . .
H95D H 0.6333 0.1396 0.4077 0.133 Uiso 1 1 calc R U . . .
C90C C 0.4069(5) 0.0486(17) 0.7386(5) 0.097(6) Uani 0.625(18) 1 d D U P C 1
H90E H 0.4107 0.0844 0.7671 0.116 Uiso 0.625(18) 1 calc R U P C 1
H90F H 0.3976 -0.0110 0.7458 0.116 Uiso 0.625(18) 1 calc R U P C 1
C91C C 0.3756(7) 0.0923(18) 0.7023(6) 0.095(7) Uani 0.625(18) 1 d D U P C 1
H91E H 0.3839 0.1533 0.6962 0.113 Uiso 0.625(18) 1 calc R U P C 1
H91F H 0.3502 0.0959 0.7134 0.113 Uiso 0.625(18) 1 calc R U P C 1
C92C C 0.3701(5) 0.0375(13) 0.6581(5) 0.096(6) Uani 0.625(18) 1 d D U P C 1
H92E H 0.3610 -0.0229 0.6639 0.115 Uiso 0.625(18) 1 calc R U P C 1
H92F H 0.3499 0.0655 0.6342 0.115 Uiso 0.625(18) 1 calc R U P C 1
C93C C 0.4095(5) 0.0324(12) 0.6414(5) 0.087(5) Uani 0.625(18) 1 d D U P C 1
H93E H 0.4175 0.0928 0.6338 0.105 Uiso 0.625(18) 1 calc R U P C 1
H93F H 0.4059 -0.0035 0.6130 0.105 Uiso 0.625(18) 1 calc R U P C 1
C94C C 0.4427(5) -0.0084(15) 0.6769(6) 0.090(5) Uani 0.625(18) 1 d D U P C 1
H94E H 0.4370 -0.0719 0.6810 0.109 Uiso 0.625(18) 1 calc R U P C 1
H94F H 0.4681 -0.0041 0.6658 0.109 Uiso 0.625(18) 1 calc R U P C 1
C95C C 0.4463(5) 0.0396(18) 0.7228(6) 0.099(7) Uani 0.625(18) 1 d D U P C 1
H95E H 0.4650 0.0067 0.7463 0.119 Uiso 0.625(18) 1 calc R U P C 1
H95F H 0.4575 0.0994 0.7199 0.119 Uiso 0.625(18) 1 calc R U P C 1
C90D C 0.3789(10) -0.027(2) 0.6835(16) 0.134(12) Uani 0.375(18) 1 d D U P C 2
H90G H 0.3584 -0.0545 0.6597 0.161 Uiso 0.375(18) 1 calc R U P C 2
H90H H 0.3813 -0.0632 0.7119 0.161 Uiso 0.375(18) 1 calc R U P C 2
C91D C 0.4189(11) -0.025(2) 0.6669(15) 0.126(12) Uani 0.375(18) 1 d D U P C 2
H91G H 0.4269 -0.0863 0.6601 0.152 Uiso 0.375(18) 1 calc R U P C 2
H91H H 0.4166 0.0105 0.6386 0.152 Uiso 0.375(18) 1 calc R U P C 2
C92D C 0.4500(9) 0.015(2) 0.7052(18) 0.118(12) Uani 0.375(18) 1 d D U P C 2
H92G H 0.4763 0.0142 0.6962 0.141 Uiso 0.375(18) 1 calc R U P C 2
H92H H 0.4516 -0.0197 0.7337 0.141 Uiso 0.375(18) 1 calc R U P C 2
C93D C 0.4384(8) 0.112(2) 0.7138(14) 0.118(11) Uani 0.375(18) 1 d D U P C 2
H93G H 0.4588 0.1397 0.7377 0.141 Uiso 0.375(18) 1 calc R U P C 2
H93H H 0.4365 0.1474 0.6852 0.141 Uiso 0.375(18) 1 calc R U P C 2
C94D C 0.3984(10) 0.112(2) 0.7295(14) 0.110(10) Uani 0.375(18) 1 d D U P C 2
H94G H 0.3903 0.1737 0.7346 0.133 Uiso 0.375(18) 1 calc R U P C 2
H94H H 0.4008 0.0795 0.7589 0.133 Uiso 0.375(18) 1 calc R U P C 2
C95D C 0.3670(9) 0.068(2) 0.6930(19) 0.110(13) Uani 0.375(18) 1 d D U P C 2
H95G H 0.3413 0.0668 0.7037 0.132 Uiso 0.375(18) 1 calc R U P C 2
H95H H 0.3635 0.1024 0.6642 0.132 Uiso 0.375(18) 1 calc R U P C 2
C90E C 0.3175(5) 0.0138(12) 0.5099(7) 0.142(7) Uani 0.842(10) 1 d D U P D 1
H90I H 0.2957 -0.0226 0.5176 0.170 Uiso 0.842(10) 1 calc R U P D 1
H90J H 0.3429 -0.0123 0.5254 0.170 Uiso 0.842(10) 1 calc R U P D 1
C91E C 0.3155(4) 0.0152(12) 0.4579(6) 0.129(6) Uani 0.842(10) 1 d D U P D 1
H91I H 0.3388 0.0478 0.4513 0.154 Uiso 0.842(10) 1 calc R U P D 1
H91J H 0.3173 -0.0465 0.4471 0.154 Uiso 0.842(10) 1 calc R U P D 1
C92E C 0.2788(5) 0.0568(13) 0.4312(7) 0.157(8) Uani 0.842(10) 1 d D U P D 1
H92I H 0.2553 0.0211 0.4344 0.188 Uiso 0.842(10) 1 calc R U P D 1
H92J H 0.2805 0.0594 0.3982 0.188 Uiso 0.842(10) 1 calc R U P D 1
C93E C 0.2750(7) 0.1519(14) 0.4500(9) 0.180(10) Uani 0.842(10) 1 d D U P D 1
H93I H 0.2971 0.1891 0.4437 0.216 Uiso 0.842(10) 1 calc R U P D 1
H93J H 0.2499 0.1790 0.4342 0.216 Uiso 0.842(10) 1 calc R U P D 1
C94E C 0.2757(7) 0.1486(18) 0.5018(9) 0.202(11) Uani 0.842(10) 1 d D U P D 1
H94I H 0.2730 0.2093 0.5135 0.242 Uiso 0.842(10) 1 calc R U P D 1
H94J H 0.2532 0.1128 0.5080 0.242 Uiso 0.842(10) 1 calc R U P D 1
C95E C 0.3140(6) 0.1084(15) 0.5262(9) 0.188(10) Uani 0.842(10) 1 d D U P D 1
H95I H 0.3148 0.1090 0.5597 0.226 Uiso 0.842(10) 1 calc R U P D 1
H95J H 0.3366 0.1439 0.5198 0.226 Uiso 0.842(10) 1 calc R U P D 1
C90F C 0.297(4) 0.055(8) 0.534(3) 0.20(4) Uani 0.158(10) 1 d D U P D 2
H90K H 0.2802 0.0438 0.5041 0.241 Uiso 0.158(10) 1 calc R U P D 2
H90L H 0.3247 0.0627 0.5302 0.241 Uiso 0.158(10) 1 calc R U P D 2
C91F C 0.283(3) 0.140(7) 0.556(4) 0.20(4) Uani 0.158(10) 1 d D U P D 2
H91K H 0.2837 0.1913 0.5347 0.240 Uiso 0.158(10) 1 calc R U P D 2
H91L H 0.2552 0.1329 0.5602 0.240 Uiso 0.158(10) 1 calc R U P D 2
C92F C 0.310(4) 0.158(6) 0.602(4) 0.22(4) Uani 0.158(10) 1 d D U P D 2
H92K H 0.3034 0.2145 0.6152 0.258 Uiso 0.158(10) 1 calc R U P D 2
H92L H 0.3382 0.1611 0.5978 0.258 Uiso 0.158(10) 1 calc R U P D 2
C93F C 0.305(4) 0.080(8) 0.635(3) 0.22(4) Uani 0.158(10) 1 d D U P D 2
H93K H 0.3210 0.0918 0.6655 0.264 Uiso 0.158(10) 1 calc R U P D 2
H93L H 0.2771 0.0745 0.6372 0.264 Uiso 0.158(10) 1 calc R U P D 2
C94F C 0.320(4) -0.005(7) 0.614(4) 0.22(4) Uani 0.158(10) 1 d D U P D 2
H94K H 0.3478 0.0013 0.6116 0.262 Uiso 0.158(10) 1 calc R U P D 2
H94L H 0.3176 -0.0557 0.6352 0.262 Uiso 0.158(10) 1 calc R U P D 2
C95F C 0.294(4) -0.022(6) 0.567(4) 0.21(4) Uani 0.158(10) 1 d D U P D 2
H95K H 0.3029 -0.0776 0.5540 0.253 Uiso 0.158(10) 1 calc R U P D 2
H95L H 0.2661 -0.0306 0.5703 0.253 Uiso 0.158(10) 1 calc R U P D 2
C90G C 0.487(3) 0.509(3) 0.746(3) 0.36(3) Uani 0.5 1 d D U P E -1
H90M H 0.4652 0.5165 0.7190 0.433 Uiso 0.5 1 calc R U P E -1
H90N H 0.4963 0.5680 0.7572 0.433 Uiso 0.5 1 calc R U P E -1
C91G C 0.521(2) 0.456(4) 0.731(3) 0.35(3) Uani 0.5 1 d D U P E -1
H91M H 0.5314 0.4901 0.7076 0.415 Uiso 0.5 1 calc R U P E -1
H91N H 0.5428 0.4505 0.7584 0.415 Uiso 0.5 1 calc R U P E -1
C92G C 0.509(2) 0.364(4) 0.713(2) 0.34(3) Uani 0.5 1 d D U P E -1
H92M H 0.5321 0.3320 0.7058 0.414 Uiso 0.5 1 calc R U P E -1
H92N H 0.4890 0.3690 0.6842 0.414 Uiso 0.5 1 calc R U P E -1
C93G C 0.491(3) 0.310(2) 0.749(3) 0.34(3) Uani 0.5 1 d D U P E -1
H93M H 0.4787 0.2553 0.7341 0.404 Uiso 0.5 1 calc R U P E -1
H93N H 0.5124 0.2925 0.7741 0.404 Uiso 0.5 1 calc R U P E -1
C94G C 0.4597(19) 0.362(4) 0.768(2) 0.31(3) Uani 0.5 1 d D U P E -1
H94M H 0.4535 0.3287 0.7951 0.370 Uiso 0.5 1 calc R U P E -1
H94N H 0.4352 0.3646 0.7450 0.370 Uiso 0.5 1 calc R U P E -1
C95G C 0.472(3) 0.457(4) 0.784(2) 0.35(3) Uani 0.5 1 d D U P E -1
H95M H 0.4929 0.4543 0.8116 0.419 Uiso 0.5 1 calc R U P E -1
H95N H 0.4487 0.4878 0.7921 0.419 Uiso 0.5 1 calc R U P E -1
C90H C 0.7298(5) 0.3270(13) 0.5110(5) 0.136(6) Uani 1 1 d . . . . .
H90O H 0.7047 0.3006 0.5164 0.163 Uiso 1 1 calc R U . . .
H90P H 0.7284 0.3917 0.5160 0.163 Uiso 1 1 calc R U . . .
C91H C 0.7336(5) 0.3106(12) 0.4623(5) 0.126(5) Uani 1 1 d . . . . .
H91O H 0.7580 0.3391 0.4560 0.151 Uiso 1 1 calc R U . . .
H91P H 0.7107 0.3368 0.4413 0.151 Uiso 1 1 calc R U . . .
C92H C 0.7352(4) 0.2122(12) 0.4537(5) 0.127(5) Uani 1 1 d . . . . .
H92O H 0.7394 0.2009 0.4220 0.152 Uiso 1 1 calc R U . . .
H92P H 0.7100 0.1839 0.4575 0.152 Uiso 1 1 calc R U . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 8 5 0.1360 9.1045 8.3201 4.8371 0.4316 -0.7946 -0.4271
-2 2 -18 0.0304 -1.9627 2.0046 -18.0107 -0.9534 -0.2824 -0.0060
-21 0 -2 0.0453 -21.0002 0.0030 -2.0061 -0.5494 0.6012 -0.5510
-15 7 7 0.1048 -15.0067 7.0076 7.0118 0.0281 0.0372 -1.0103
18 0 8 0.0494 17.9880 -0.0035 8.0098 0.7884 -0.4446 0.4030
0 0 -19 0.0235 0.0368 0.0026 -19.0138 -0.9597 -0.2139 0.2093
-4 0 -18 0.0288 -3.9659 0.0030 -18.0140 -0.9946 -0.0838 0.0891
-22 0 8 0.0526 -22.0198 0.0018 8.0010 -0.0656 0.7435 -0.6884
22 0 -8 0.0645 22.0198 -0.0018 -8.0010 0.0656 -0.7435 0.6884
-1 -10 -1 0.0793 -1.0122 -10.0091 -1.0152 -0.0644 0.7143 0.7322
8 5 14 0.0955 7.6470 4.8554 13.8603 0.8592 -0.4096 -0.3066
16 7 -3 0.1084 16.0187 7.0049 -2.9887 0.1849 -0.9961 -0.0543
2 0 19 0.0288 1.9635 -0.0029 19.0143 1.0024 0.1545 -0.1547
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
N101 Zn1A N161 101.2(4) . 3_455
N101 Zn1A I12A 102.4(3) . .
N161 Zn1A I12A 107.6(3) 3_455 .
N101 Zn1A I11A 110.6(3) . .
N161 Zn1A I11A 109.0(3) 3_455 .
I12A Zn1A I11A 123.7(3) . .
N161 Zn1B N101 103.3(4) 3_455 .
N161 Zn1B I12B 113.9(4) 3_455 .
N101 Zn1B I12B 112.4(4) . .
N161 Zn1B I11B 101.2(4) 3_455 .
N101 Zn1B I11B 98.9(5) . .
I12B Zn1B I11B 124.4(3) . .
N141 Zn2 N111 99.7(2) . .
N141 Zn2 I21B 108.4(3) . .
N111 Zn2 I21B 110.6(4) . .
N141 Zn2 I22B 107.4(3) . .
N111 Zn2 I22B 107.4(3) . .
I21B Zn2 I22B 121.2(6) . .
N141 Zn2 I21A 105.98(18) . .
N111 Zn2 I21A 106.32(17) . .
N141 Zn2 I22A 103.6(2) . .
N111 Zn2 I22A 106.93(18) . .
I21A Zn2 I22A 130.32(6) . .
N121 Zn3 N151 97.64(18) . 8_455
N121 Zn3 I32 107.39(15) . .
N151 Zn3 I32 104.77(15) 8_455 .
N121 Zn3 I31 107.97(15) . .
N151 Zn3 I31 106.73(14) 8_455 .
I32 Zn3 I31 128.12(3) . .
C102 N101 C106 118.0(8) . .
C102 N101 Zn1B 128.1(7) . .
C106 N101 Zn1B 113.8(7) . .
C102 N101 Zn1A 118.4(7) . .
C106 N101 Zn1A 123.0(6) . .
N101 C102 C103 123.0(9) . .
N101 C102 H102 118.5 . .
C103 C102 H102 118.5 . .
C102 C103 C104 120.6(9) . .
C102 C103 H103 119.7 . .
C104 C103 H103 119.7 . .
C103 C104 C105 116.6(7) . .
C103 C104 C131 123.1(7) . .
C105 C104 C131 120.3(7) . .
C104 C105 C106 119.9(8) . .
C104 C105 H105 120.1 . .
C106 C105 H105 120.1 . .
N101 C106 C105 121.9(8) . .
N101 C106 H106 119.0 . .
C105 C106 H106 119.0 . .
C116 N111 C112 117.5(6) . .
C116 N111 Zn2 122.6(5) . .
C112 N111 Zn2 119.8(4) . .
N111 C112 C113 123.9(7) . .
N111 C112 H112 118.1 . .
C113 C112 H112 118.1 . .
C112 C113 C114 118.2(7) . .
C112 C113 H113 120.9 . .
C114 C113 H113 120.9 . .
C115 C114 C113 118.3(6) . .
C115 C114 C133 121.8(5) . .
C113 C114 C133 119.9(6) . .
C114 C115 C116 119.6(6) . .
C114 C115 H115 120.2 . .
C116 C115 H115 120.2 . .
N111 C116 C115 122.4(7) . .
N111 C116 H116 118.8 . .
C115 C116 H116 118.8 . .
C122 N121 C126 118.5(5) . .
C122 N121 Zn3 118.3(4) . .
C126 N121 Zn3 122.1(4) . .
N121 C122 C123 122.8(6) . .
N121 C122 H122 118.6 . .
C123 C122 H122 118.6 . .
C122 C123 C124 119.7(6) . .
C122 C123 H123 120.2 . .
C124 C123 H123 120.2 . .
C125 C124 C123 117.4(5) . .
C125 C124 C135 122.4(5) . .
C123 C124 C135 120.1(6) . .
C126 C125 C124 119.6(5) . .
C126 C125 H125 120.2 . .
C124 C125 H125 120.2 . .
N121 C126 C125 121.9(6) . .
N121 C126 H126 119.1 . .
C125 C126 H126 119.1 . .
N136 C131 N132 124.0(6) . .
N136 C131 C104 117.5(6) . .
N132 C131 C104 118.5(6) . .
C133 N132 C131 115.0(5) . .
N132 C133 N134 126.6(5) . .
N132 C133 C114 117.3(5) . .
N134 C133 C114 116.0(6) . .
C133 N134 C135 112.8(5) . .
N136 C135 N134 126.1(5) . .
N136 C135 C124 116.7(5) . .
N134 C135 C124 117.2(6) . .
C135 N136 C131 115.4(5) . .
C146 N141 C142 118.7(6) . .
C146 N141 Zn2 119.0(4) . .
C142 N141 Zn2 122.2(5) . .
N141 C142 C143 122.0(6) . .
N141 C142 H142 119.0 . .
C143 C142 H142 119.0 . .
C142 C143 C144 119.2(6) . .
C142 C143 H143 120.4 . .
C144 C143 H143 120.4 . .
C145 C144 C143 118.7(6) . .
C145 C144 C171 120.6(5) . .
C143 C144 C171 120.7(5) . .
C144 C145 C146 118.9(6) . .
C144 C145 H145 120.5 . .
C146 C145 H145 120.5 . .
N141 C146 C145 122.5(6) . .
N141 C146 H146 118.8 . .
C145 C146 H146 118.8 . .
C156 N151 C152 118.0(5) . .
C156 N151 Zn3 122.2(4) . 8_556
C152 N151 Zn3 119.3(4) . 8_556
N151 C152 C153 122.5(5) . .
N151 C152 H152 118.8 . .
C153 C152 H152 118.8 . .
C152 C153 C154 118.6(5) . .
C152 C153 H153 120.7 . .
C154 C153 H153 120.7 . .
C155 C154 C153 118.7(5) . .
C155 C154 C173 119.6(5) . .
C153 C154 C173 121.6(5) . .
C154 C155 C156 118.5(6) . .
C154 C155 H155 120.8 . .
C156 C155 H155 120.8 . .
N151 C156 C155 123.4(6) . .
N151 C156 H156 118.3 . .
C155 C156 H156 118.3 . .
C166 N161 C162 117.7(6) . .
C166 N161 Zn1B 115.8(7) . 3_545
C162 N161 Zn1B 126.4(7) . 3_545
C166 N161 Zn1A 128.3(5) . 3_545
C162 N161 Zn1A 113.7(6) . 3_545
N161 C162 C163 122.6(8) . .
N161 C162 H162 118.7 . .
C163 C162 H162 118.7 . .
C164 C163 C162 118.9(8) . .
C164 C163 H163 120.5 . .
C162 C163 H163 120.5 . .
C163 C164 C165 118.9(6) . .
C163 C164 C175 118.5(6) . .
C165 C164 C175 122.6(6) . .
C164 C165 C166 118.3(8) . .
C164 C165 H165 120.9 . .
C166 C165 H165 120.9 . .
N161 C166 C165 123.5(7) . .
N161 C166 H166 118.3 . .
C165 C166 H166 118.3 . .
N176 C171 N172 125.4(5) . .
N176 C171 C144 118.0(5) . .
N172 C171 C144 116.6(5) . .
C173 N172 C171 114.6(5) . .
N172 C173 N174 124.6(5) . .
N172 C173 C154 118.2(5) . .
N174 C173 C154 117.1(5) . .
C175 N174 C173 115.4(5) . .
N176 C175 N174 125.2(5) . .
N176 C175 C164 119.0(5) . .
N174 C175 C164 115.8(5) . .
C175 N176 C171 114.7(5) . .
C91A C90A C95A 111.9(12) . .
C91A C90A H90A 109.2 . .
C95A C90A H90A 109.2 . .
C91A C90A H90B 109.2 . .
C95A C90A H90B 109.2 . .
H90A C90A H90B 107.9 . .
C90A C91A C92A 110.7(13) . .
C90A C91A H91A 109.5 . .
C92A C91A H91A 109.5 . .
C90A C91A H91B 109.5 . .
C92A C91A H91B 109.5 . .
H91A C91A H91B 108.1 . .
C93A C92A C91A 111.0(14) . .
C93A C92A H92A 109.4 . .
C91A C92A H92A 109.4 . .
C93A C92A H92B 109.4 . .
C91A C92A H92B 109.4 . .
H92A C92A H92B 108.0 . .
C94A C93A C92A 111.1(15) . .
C94A C93A H93A 109.4 . .
C92A C93A H93A 109.4 . .
C94A C93A H93B 109.4 . .
C92A C93A H93B 109.4 . .
H93A C93A H93B 108.0 . .
C93A C94A C95A 113.5(13) . .
C93A C94A H94A 108.9 . .
C95A C94A H94A 108.9 . .
C93A C94A H94B 108.9 . .
C95A C94A H94B 108.9 . .
H94A C94A H94B 107.7 . .
C94A C95A C90A 109.5(13) . .
C94A C95A H95A 109.8 . .
C90A C95A H95A 109.8 . .
C94A C95A H95B 109.8 . .
C90A C95A H95B 109.8 . .
H95A C95A H95B 108.2 . .
C91B C90B C95B 111.0(14) . .
C91B C90B H90C 109.4 . .
C95B C90B H90C 109.4 . .
C91B C90B H90D 109.4 . .
C95B C90B H90D 109.4 . .
H90C C90B H90D 108.0 . .
C90B C91B C92B 113.5(12) . .
C90B C91B H91C 108.9 . .
C92B C91B H91C 108.9 . .
C90B C91B H91D 108.9 . .
C92B C91B H91D 108.9 . .
H91C C91B H91D 107.7 . .
C93B C92B C91B 109.6(15) . .
C93B C92B H92C 109.7 . .
C91B C92B H92C 109.7 . .
C93B C92B H92D 109.7 . .
C91B C92B H92D 109.7 . .
H92C C92B H92D 108.2 . .
C92B C93B C94B 112.6(13) . .
C92B C93B H93C 109.1 . .
C94B C93B H93C 109.1 . .
C92B C93B H93D 109.1 . .
C94B C93B H93D 109.1 . .
H93C C93B H93D 107.8 . .
C95B C94B C93B 111.5(12) . .
C95B C94B H94C 109.3 . .
C93B C94B H94C 109.3 . .
C95B C94B H94D 109.3 . .
C93B C94B H94D 109.3 . .
H94C C94B H94D 108.0 . .
C94B C95B C90B 112.1(12) . .
C94B C95B H95C 109.2 . .
C90B C95B H95C 109.2 . .
C94B C95B H95D 109.2 . .
C90B C95B H95D 109.2 . .
H95C C95B H95D 107.9 . .
C95C C90C C91C 112.0(15) . .
C95C C90C H90E 109.2 . .
C91C C90C H90E 109.2 . .
C95C C90C H90F 109.2 . .
C91C C90C H90F 109.2 . .
H90E C90C H90F 107.9 . .
C90C C91C C92C 109.2(15) . .
C90C C91C H91E 109.8 . .
C92C C91C H91E 109.8 . .
C90C C91C H91F 109.8 . .
C92C C91C H91F 109.8 . .
H91E C91C H91F 108.3 . .
C93C C92C C91C 109.2(14) . .
C93C C92C H92E 109.8 . .
C91C C92C H92E 109.8 . .
C93C C92C H92F 109.8 . .
C91C C92C H92F 109.8 . .
H92E C92C H92F 108.3 . .
C92C C93C C94C 113.0(12) . .
C92C C93C H93E 109.0 . .
C94C C93C H93E 109.0 . .
C92C C93C H93F 109.0 . .
C94C C93C H93F 109.0 . .
H93E C93C H93F 107.8 . .
C95C C94C C93C 110.4(15) . .
C95C C94C H94E 109.6 . .
C93C C94C H94E 109.6 . .
C95C C94C H94F 109.6 . .
C93C C94C H94F 109.6 . .
H94E C94C H94F 108.1 . .
C90C C95C C94C 112.8(15) . .
C90C C95C H95E 109.0 . .
C94C C95C H95E 109.0 . .
C90C C95C H95F 109.0 . .
C94C C95C H95F 109.0 . .
H95E C95C H95F 107.8 . .
C95D C90D C91D 109(2) . .
C95D C90D H90G 109.9 . .
C91D C90D H90G 109.9 . .
C95D C90D H90H 109.9 . .
C91D C90D H90H 109.9 . .
H90G C90D H90H 108.3 . .
C92D C91D C90D 108(2) . .
C92D C91D H91G 110.1 . .
C90D C91D H91G 110.1 . .
C92D C91D H91H 110.1 . .
C90D C91D H91H 110.1 . .
H91G C91D H91H 108.4 . .
C91D C92D C93D 110(2) . .
C91D C92D H92G 109.8 . .
C93D C92D H92G 109.8 . .
C91D C92D H92H 109.8 . .
C93D C92D H92H 109.8 . .
H92G C92D H92H 108.2 . .
C94D C93D C92D 109(2) . .
C94D C93D H93G 109.9 . .
C92D C93D H93G 109.9 . .
C94D C93D H93H 109.9 . .
C92D C93D H93H 109.9 . .
H93G C93D H93H 108.3 . .
C93D C94D C95D 110(2) . .
C93D C94D H94G 109.7 . .
C95D C94D H94G 109.7 . .
C93D C94D H94H 109.7 . .
C95D C94D H94H 109.7 . .
H94G C94D H94H 108.2 . .
C90D C95D C94D 111(2) . .
C90D C95D H95G 109.4 . .
C94D C95D H95G 109.4 . .
C90D C95D H95H 109.4 . .
C94D C95D H95H 109.4 . .
H95G C95D H95H 108.0 . .
C95E C90E C91E 108.3(16) . .
C95E C90E H90I 110.0 . .
C91E C90E H90I 110.0 . .
C95E C90E H90J 110.0 . .
C91E C90E H90J 110.0 . .
H90I C90E H90J 108.4 . .
C92E C91E C90E 114.6(14) . .
C92E C91E H91I 108.6 . .
C90E C91E H91I 108.6 . .
C92E C91E H91J 108.6 . .
C90E C91E H91J 108.6 . .
H91I C91E H91J 107.6 . .
C91E C92E C93E 108.4(14) . .
C91E C92E H92I 110.0 . .
C93E C92E H92I 110.0 . .
C91E C92E H92J 110.0 . .
C93E C92E H92J 110.0 . .
H92I C92E H92J 108.4 . .
C94E C93E C92E 110.0(18) . .
C94E C93E H93I 109.7 . .
C92E C93E H93I 109.7 . .
C94E C93E H93J 109.7 . .
C92E C93E H93J 109.7 . .
H93I C93E H93J 108.2 . .
C95E C94E C93E 110.2(18) . .
C95E C94E H94I 109.6 . .
C93E C94E H94I 109.6 . .
C95E C94E H94J 109.6 . .
C93E C94E H94J 109.6 . .
H94I C94E H94J 108.1 . .
C94E C95E C90E 109.8(16) . .
C94E C95E H95I 109.7 . .
C90E C95E H95I 109.7 . .
C94E C95E H95J 109.7 . .
C90E C95E H95J 109.7 . .
H95I C95E H95J 108.2 . .
C95F C90F C91F 109(3) . .
C95F C90F H90K 110.0 . .
C91F C90F H90K 110.0 . .
C95F C90F H90L 110.0 . .
C91F C90F H90L 110.0 . .
H90K C90F H90L 108.4 . .
C92F C91F C90F 108(3) . .
C92F C91F H91K 110.0 . .
C90F C91F H91K 110.0 . .
C92F C91F H91L 110.0 . .
C90F C91F H91L 110.0 . .
H91K C91F H91L 108.4 . .
C91F C92F C93F 108(3) . .
C91F C92F H92K 110.1 . .
C93F C92F H92K 110.1 . .
C91F C92F H92L 110.1 . .
C93F C92F H92L 110.1 . .
H92K C92F H92L 108.4 . .
C94F C93F C92F 108(3) . .
C94F C93F H93K 110.1 . .
C92F C93F H93K 110.1 . .
C94F C93F H93L 110.1 . .
C92F C93F H93L 110.1 . .
H93K C93F H93L 108.4 . .
C95F C94F C93F 109(3) . .
C95F C94F H94K 109.9 . .
C93F C94F H94K 109.9 . .
C95F C94F H94L 109.9 . .
C93F C94F H94L 109.9 . .
H94K C94F H94L 108.3 . .
C90F C95F C94F 111(3) . .
C90F C95F H95K 109.5 . .
C94F C95F H95K 109.5 . .
C90F C95F H95L 109.5 . .
C94F C95F H95L 109.5 . .
H95K C95F H95L 108.1 . .
C91G C90G C95G 109(3) . .
C91G C90G H90M 110.0 . .
C95G C90G H90M 110.0 . .
C91G C90G H90N 110.0 . .
C95G C90G H90N 110.0 . .
H90M C90G H90N 108.3 . .
C92G C91G C90G 113(3) . .
C92G C91G H91M 109.0 . .
C90G C91G H91M 109.0 . .
C92G C91G H91N 109.0 . .
C90G C91G H91N 109.0 . .
H91M C91G H91N 107.8 . .
C91G C92G C93G 110(3) . .
C91G C92G H92M 109.6 . .
C93G C92G H92M 109.6 . .
C91G C92G H92N 109.6 . .
C93G C92G H92N 109.6 . .
H92M C92G H92N 108.1 . .
C94G C93G C92G 113(3) . .
C94G C93G H93M 108.9 . .
C92G C93G H93M 108.9 . .
C94G C93G H93N 108.9 . .
C92G C93G H93N 108.9 . .
H93M C93G H93N 107.8 . .
C93G C94G C95G 115(3) . .
C93G C94G H94M 108.6 . .
C95G C94G H94M 108.6 . .
C93G C94G H94N 108.6 . .
C95G C94G H94N 108.6 . .
H94M C94G H94N 107.6 . .
C94G C95G C90G 111(3) . .
C94G C95G H95M 109.4 . .
C90G C95G H95M 109.4 . .
C94G C95G H95N 109.4 . .
C90G C95G H95N 109.4 . .
H95M C95G H95N 108.0 . .
C91H C90H C92H 113.0(13) . 7_656
C91H C90H H90O 109.0 . .
C92H C90H H90O 109.0 7_656 .
C91H C90H H90P 109.0 . .
C92H C90H H90P 109.0 7_656 .
H90O C90H H90P 107.8 . .
C90H C91H C92H 109.8(14) . .
C90H C91H H91O 109.7 . .
C92H C91H H91O 109.7 . .
C90H C91H H91P 109.7 . .
C92H C91H H91P 109.7 . .
H91O C91H H91P 108.2 . .
C91H C92H C90H 107.9(13) . 7_656
C91H C92H H92O 110.1 . .
C90H C92H H92O 110.1 7_656 .
C91H C92H H92P 110.1 . .
C90H C92H H92P 110.1 7_656 .
H92O C92H H92P 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A N101 2.062(9) .
Zn1A N161 2.114(8) 3_455
Zn1A I12A 2.526(5) .
Zn1A I11A 2.546(5) .
I21A Zn2 2.4901(13) .
I22A Zn2 2.5266(16) .
Zn1B N161 2.057(9) 3_455
Zn1B N101 2.058(9) .
Zn1B I12B 2.508(8) .
Zn1B I11B 2.551(8) .
I21B Zn2 2.361(13) .
I22B Zn2 2.453(10) .
Zn2 N141 2.064(5) .
Zn2 N111 2.087(5) .
Zn3 N121 2.083(5) .
Zn3 N151 2.094(5) 8_455
Zn3 I32 2.5235(10) .
Zn3 I31 2.5262(9) .
N101 C102 1.307(12) .
N101 C106 1.343(11) .
C102 C103 1.368(13) .
C102 H102 0.9500 .
C103 C104 1.376(11) .
C103 H103 0.9500 .
C104 C105 1.378(10) .
C104 C131 1.458(10) .
C105 C106 1.384(12) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C116 1.323(8) .
N111 C112 1.335(11) .
C112 C113 1.354(11) .
C112 H112 0.9500 .
C113 C114 1.390(9) .
C113 H113 0.9500 .
C114 C115 1.362(10) .
C114 C133 1.486(8) .
C115 C116 1.377(9) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C122 1.329(9) .
N121 C126 1.347(8) .
C122 C123 1.360(9) .
C122 H122 0.9500 .
C123 C124 1.395(8) .
C123 H123 0.9500 .
C124 C125 1.388(9) .
C124 C135 1.486(8) .
C125 C126 1.376(8) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N136 1.338(8) .
C131 N132 1.348(8) .
N132 C133 1.319(9) .
C133 N134 1.339(8) .
N134 C135 1.353(8) .
C135 N136 1.317(8) .
N141 C146 1.330(9) .
N141 C142 1.342(8) .
C142 C143 1.376(9) .
C142 H142 0.9500 .
C143 C144 1.383(9) .
C143 H143 0.9500 .
C144 C145 1.378(8) .
C144 C171 1.484(8) .
C145 C146 1.381(9) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.321(8) .
N151 C152 1.340(8) .
N151 Zn3 2.094(5) 8_556
C152 C153 1.380(8) .
C152 H152 0.9500 .
C153 C154 1.390(8) .
C153 H153 0.9500 .
C154 C155 1.377(8) .
C154 C173 1.481(7) .
C155 C156 1.382(9) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.315(12) .
N161 C162 1.325(11) .
N161 Zn1B 2.057(9) 3_545
N161 Zn1A 2.114(8) 3_545
C162 C163 1.392(10) .
C162 H162 0.9500 .
C163 C164 1.363(11) .
C163 H163 0.9500 .
C164 C165 1.370(10) .
C164 C175 1.493(8) .
C165 C166 1.388(10) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N176 1.333(8) .
C171 N172 1.346(7) .
N172 C173 1.331(7) .
C173 N174 1.338(7) .
N174 C175 1.332(8) .
C175 N176 1.328(8) .
C90A C91A 1.500(19) .
C90A C95A 1.53(2) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.52(2) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.51(2) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.492(19) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A C95A 1.496(18) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C90B C91B 1.43(2) .
C90B C95B 1.505(18) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.58(2) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.49(2) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.559(19) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.482(17) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C90C C95C 1.519(16) .
C90C C91C 1.525(16) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.530(17) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C92C C93C 1.527(16) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.531(16) .
C93C H93E 0.9900 .
C93C H93F 0.9900 .
C94C C95C 1.526(16) .
C94C H94E 0.9900 .
C94C H94F 0.9900 .
C95C H95E 0.9900 .
C95C H95F 0.9900 .
C90D C95D 1.529(19) .
C90D C91D 1.546(19) .
C90D H90G 0.9900 .
C90D H90H 0.9900 .
C91D C92D 1.534(19) .
C91D H91G 0.9900 .
C91D H91H 0.9900 .
C92D C93D 1.549(19) .
C92D H92G 0.9900 .
C92D H92H 0.9900 .
C93D C94D 1.530(19) .
C93D H93G 0.9900 .
C93D H93H 0.9900 .
C94D C95D 1.535(19) .
C94D H94G 0.9900 .
C94D H94H 0.9900 .
C95D H95G 0.9900 .
C95D H95H 0.9900 .
C90E C95E 1.517(17) .
C90E C91E 1.530(16) .
C90E H90I 0.9900 .
C90E H90J 0.9900 .
C91E C92E 1.496(16) .
C91E H91I 0.9900 .
C91E H91J 0.9900 .
C92E C93E 1.554(16) .
C92E H92I 0.9900 .
C92E H92J 0.9900 .
C93E C94E 1.532(18) .
C93E H93I 0.9900 .
C93E H93J 0.9900 .
C94E C95E 1.507(17) .
C94E H94I 0.9900 .
C94E H94J 0.9900 .
C95E H95I 0.9900 .
C95E H95J 0.9900 .
C90F C95F 1.54(2) .
C90F C91F 1.54(2) .
C90F H90K 0.9900 .
C90F H90L 0.9900 .
C91F C92F 1.54(2) .
C91F H91K 0.9900 .
C91F H91L 0.9900 .
C92F C93F 1.54(2) .
C92F H92K 0.9900 .
C92F H92L 0.9900 .
C93F C94F 1.54(2) .
C93F H93K 0.9900 .
C93F H93L 0.9900 .
C94F C95F 1.54(2) .
C94F H94K 0.9900 .
C94F H94L 0.9900 .
C95F H95K 0.9900 .
C95F H95L 0.9900 .
C90G C91G 1.54(2) .
C90G C95G 1.54(2) .
C90G H90M 0.9900 .
C90G H90N 0.9900 .
C91G C92G 1.53(2) .
C91G H91M 0.9900 .
C91G H91N 0.9900 .
C92G C93G 1.55(2) .
C92G H92M 0.9900 .
C92G H92N 0.9900 .
C93G C94G 1.53(2) .
C93G H93M 0.9900 .
C93G H93N 0.9900 .
C94G C95G 1.54(2) .
C94G H94M 0.9900 .
C94G H94N 0.9900 .
C95G H95M 0.9900 .
C95G H95N 0.9900 .
C90H C91H 1.49(2) .
C90H C92H 1.56(2) 7_656
C90H H90O 0.9900 .
C90H H90P 0.9900 .
C91H C92H 1.51(2) .
C91H H91O 0.9900 .
C91H H91P 0.9900 .
C92H C90H 1.56(2) 7_656
C92H H92O 0.9900 .
C92H H92P 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C106 H106 I12A 0.95 2.96 3.614(9) 126.9 .
C106 H106 I12B 0.95 3.03 3.734(10) 132.1 .
C116 H116 I22A 0.95 3.17 3.786(7) 124.4 .
C116 H116 I22B 0.95 3.13 3.748(11) 124.3 .
C122 H122 I31 0.95 3.12 3.782(6) 127.8 .
C126 H126 I32 0.95 3.22 3.834(6) 124.1 .
C142 H142 I21A 0.95 3.18 3.760(7) 121.4 .
C142 H142 I12B 0.95 3.26 3.922(10) 128.2 3
C142 H142 I21B 0.95 3.16 3.736(10) 121.0 .
C143 H143 I12A 0.95 3.15 3.940(7) 141.3 3
C143 H143 I12B 0.95 3.22 3.891(7) 129.5 3
C146 H146 I31 0.95 3.03 3.828(6) 142.6 5_656
C152 H152 I11A 0.95 3.18 3.996(6) 145.4 3
C152 H152 I11B 0.95 2.97 3.782(9) 144.2 3
C156 H156 I21A 0.95 3.31 3.947(7) 126.3 4_646
C156 H156 N121 0.95 2.69 3.268(8) 120.0 8_556
C162 H162 I11A 0.95 2.94 3.680(8) 135.9 3_545
C162 H162 I11B 0.95 3.01 3.640(8) 125.4 3_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C106 N101 C102 C103 -2.3(19) . .
Zn1B N101 C102 C103 179.9(11) . .
Zn1A N101 C102 C103 169.2(11) . .
N101 C102 C103 C104 1(2) . .
C102 C103 C104 C105 0.2(17) . .
C102 C103 C104 C131 178.0(11) . .
C103 C104 C105 C106 -0.2(13) . .
C131 C104 C105 C106 -178.1(7) . .
C102 N101 C106 C105 2.2(15) . .
Zn1B N101 C106 C105 -179.7(8) . .
Zn1A N101 C106 C105 -168.9(7) . .
C104 C105 C106 N101 -1.0(13) . .
C116 N111 C112 C113 -1.7(13) . .
Zn2 N111 C112 C113 -178.0(7) . .
N111 C112 C113 C114 2.3(14) . .
C112 C113 C114 C115 -0.8(12) . .
C112 C113 C114 C133 176.7(7) . .
C113 C114 C115 C116 -1.2(9) . .
C133 C114 C115 C116 -178.7(5) . .
C112 N111 C116 C115 -0.5(10) . .
Zn2 N111 C116 C115 175.8(5) . .
C114 C115 C116 N111 1.9(9) . .
C126 N121 C122 C123 2.8(9) . .
Zn3 N121 C122 C123 -165.9(5) . .
N121 C122 C123 C124 0.2(10) . .
C122 C123 C124 C125 -2.9(9) . .
C122 C123 C124 C135 175.9(6) . .
C123 C124 C125 C126 2.6(8) . .
C135 C124 C125 C126 -176.2(5) . .
C122 N121 C126 C125 -3.0(8) . .
Zn3 N121 C126 C125 165.2(4) . .
C124 C125 C126 N121 0.3(8) . .
C103 C104 C131 N136 165.9(9) . .
C105 C104 C131 N136 -16.4(10) . .
C103 C104 C131 N132 -12.9(11) . .
C105 C104 C131 N132 164.8(7) . .
N136 C131 N132 C133 3.0(9) . .
C104 C131 N132 C133 -178.3(5) . .
C131 N132 C133 N134 -1.2(9) . .
C131 N132 C133 C114 -178.9(5) . .
C115 C114 C133 N132 -153.8(6) . .
C113 C114 C133 N132 28.8(9) . .
C115 C114 C133 N134 28.3(8) . .
C113 C114 C133 N134 -149.1(7) . .
N132 C133 N134 C135 -1.7(8) . .
C114 C133 N134 C135 176.0(5) . .
C133 N134 C135 N136 3.3(8) . .
C133 N134 C135 C124 -176.2(5) . .
C125 C124 C135 N136 174.7(5) . .
C123 C124 C135 N136 -4.1(8) . .
C125 C124 C135 N134 -5.7(8) . .
C123 C124 C135 N134 175.5(5) . .
N134 C135 N136 C131 -1.9(8) . .
C124 C135 N136 C131 177.7(5) . .
N132 C131 N136 C135 -1.6(9) . .
C104 C131 N136 C135 179.7(5) . .
C146 N141 C142 C143 0.2(13) . .
Zn2 N141 C142 C143 -176.7(7) . .
N141 C142 C143 C144 -0.3(14) . .
C142 C143 C144 C145 0.1(12) . .
C142 C143 C144 C171 -178.6(7) . .
C143 C144 C145 C146 0.3(11) . .
C171 C144 C145 C146 179.0(7) . .
C142 N141 C146 C145 0.2(13) . .
Zn2 N141 C146 C145 177.2(6) . .
C144 C145 C146 N141 -0.5(13) . .
C156 N151 C152 C153 -5.9(11) . .
Zn3 N151 C152 C153 166.5(6) 8_556 .
N151 C152 C153 C154 1.2(11) . .
C152 C153 C154 C155 3.7(10) . .
C152 C153 C154 C173 -175.7(6) . .
C153 C154 C155 C156 -3.9(11) . .
C173 C154 C155 C156 175.6(6) . .
C152 N151 C156 C155 5.8(11) . .
Zn3 N151 C156 C155 -166.4(6) 8_556 .
C154 C155 C156 N151 -0.9(12) . .
C166 N161 C162 C163 2.2(14) . .
Zn1B N161 C162 C163 179.5(8) 3_545 .
Zn1A N161 C162 C163 176.9(8) 3_545 .
N161 C162 C163 C164 -0.9(16) . .
C162 C163 C164 C165 -0.2(14) . .
C162 C163 C164 C175 -179.9(8) . .
C163 C164 C165 C166 -0.1(12) . .
C175 C164 C165 C166 179.7(7) . .
C162 N161 C166 C165 -2.5(14) . .
Zn1B N161 C166 C165 179.9(7) 3_545 .
Zn1A N161 C166 C165 -176.3(7) 3_545 .
C164 C165 C166 N161 1.5(14) . .
C145 C144 C171 N176 9.9(10) . .
C143 C144 C171 N176 -171.5(7) . .
C145 C144 C171 N172 -170.6(6) . .
C143 C144 C171 N172 7.9(10) . .
N176 C171 N172 C173 2.4(9) . .
C144 C171 N172 C173 -177.1(5) . .
C171 N172 C173 N174 0.2(9) . .
C171 N172 C173 C154 -179.9(5) . .
C155 C154 C173 N172 173.9(6) . .
C153 C154 C173 N172 -6.7(9) . .
C155 C154 C173 N174 -6.2(9) . .
C153 C154 C173 N174 173.2(6) . .
N172 C173 N174 C175 -3.0(9) . .
C154 C173 N174 C175 177.1(6) . .
C173 N174 C175 N176 3.9(10) . .
C173 N174 C175 C164 -172.9(6) . .
C163 C164 C175 N176 -172.1(7) . .
C165 C164 C175 N176 8.2(10) . .
C163 C164 C175 N174 4.8(10) . .
C165 C164 C175 N174 -174.9(7) . .
N174 C175 N176 C171 -1.7(10) . .
C164 C175 N176 C171 175.0(6) . .
N172 C171 N176 C175 -1.7(9) . .
C144 C171 N176 C175 177.7(6) . .
C95A C90A C91A C92A -56.1(18) . .
C90A C91A C92A C93A 55.6(19) . .
C91A C92A C93A C94A -54.6(19) . .
C92A C93A C94A C95A 55(2) . .
C93A C94A C95A C90A -55(2) . .
C91A C90A C95A C94A 54.9(16) . .
C95B C90B C91B C92B 57.4(18) . .
C90B C91B C92B C93B -54(2) . .
C91B C92B C93B C94B 49(2) . .
C92B C93B C94B C95B -51.5(18) . .
C93B C94B C95B C90B 53.9(17) . .
C91B C90B C95B C94B -58.1(17) . .
C95C C90C C91C C92C 58(3) . .
C90C C91C C92C C93C -59(2) . .
C91C C92C C93C C94C 58(2) . .
C92C C93C C94C C95C -53(2) . .
C91C C90C C95C C94C -54(3) . .
C93C C94C C95C C90C 50(3) . .
C95D C90D C91D C92D 61(4) . .
C90D C91D C92D C93D -63(4) . .
C91D C92D C93D C94D 62(4) . .
C92D C93D C94D C95D -58(4) . .
C91D C90D C95D C94D -59(4) . .
C93D C94D C95D C90D 58(4) . .
C95E C90E C91E C92E -57(2) . .
C90E C91E C92E C93E 55(2) . .
C91E C92E C93E C94E -55(2) . .
C92E C93E C94E C95E 60(3) . .
C93E C94E C95E C90E -62(3) . .
C91E C90E C95E C94E 58(2) . .
C95F C90F C91F C92F 61(6) . .
C90F C91F C92F C93F -64(5) . .
C91F C92F C93F C94F 64(5) . .
C92F C93F C94F C95F -61(6) . .
C91F C90F C95F C94F -59(6) . .
C93F C94F C95F C90F 60(6) . .
C95G C90G C91G C92G 60(6) . .
C90G C91G C92G C93G -56(6) . .
C91G C92G C93G C94G 48(7) . .
C92G C93G C94G C95G -47(7) . .
C93G C94G C95G C90G 51(6) . .
C91G C90G C95G C94G -56(6) . .
C92H C90H C91H C92H 59(2) 7_656 .
C90H C91H C92H C90H -56.4(19) . 7_656
