#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545863.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_1545863
loop_
_publ_author_name
'Hoshino, Manabu'
'Khutia, Anupam'
'Xing, Hongzhu'
'Inokuma, Yasuhide'
'Fujita, Makoto'
_publ_section_title
;
 The crystalline sponge method updated
;
_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            'C67 H66 I6 N12 O9 Zn3'
_chemical_formula_weight         2140.82
_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                 100.074(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.9043(9)
_cell_length_b                   14.9550(2)
_cell_length_c                   30.3469(8)
_cell_measurement_reflns_used    14778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7290
_cell_measurement_theta_min      3.6280
_cell_volume                     15596.7(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  0.0492
_diffrn_reflns_av_unetI/netI     0.0453
_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       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            75828
_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         76.531
_diffrn_reflns_theta_min         3.639
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.207
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_correction_T_min  0.176
_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    1.823
_exptl_crystal_description       block
_exptl_crystal_F_000             8256
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         16238
_refine_ls_number_restraints     701
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0536
_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)+(0.0650P)²+38.2948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11507
_reflns_number_total             16238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           heptamethoxyflavone
_cod_database_code               1545863
_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   0.152
_shelx_estimated_absorpt_t_max   0.377
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
Zn1 Zn 0.92055(3) 0.37438(5) 0.90318(3) 0.0777(3) Uani 1 1 d . . . . .
Zn2 Zn 0.63142(3) 0.40821(6) 0.55935(4) 0.0806(3) Uani 1 1 d . . . . .
Zn3 Zn 0.33033(3) 0.64335(5) 0.72889(4) 0.0794(3) Uani 1 1 d . . . . .
N101 N 0.88242(16) 0.4450(3) 0.85569(19) 0.0737(15) Uani 1 1 d . . . . .
C102 C 0.8509(2) 0.4076(3) 0.8308(2) 0.0740(18) Uani 1 1 d . . . . .
H102 H 0.8445 0.3476 0.8368 0.089 Uiso 1 1 calc R U . . .
C103 C 0.82758(19) 0.4530(4) 0.7968(2) 0.0729(17) Uani 1 1 d . . . . .
H103 H 0.8061 0.4240 0.7790 0.087 Uiso 1 1 calc R U . . .
C104 C 0.83586(17) 0.5413(3) 0.7890(2) 0.0631(14) Uani 1 1 d . . . . .
C105 C 0.8682(2) 0.5801(4) 0.8142(3) 0.081(2) Uani 1 1 d . . . . .
H105 H 0.8745 0.6408 0.8096 0.097 Uiso 1 1 calc R U . . .
C106 C 0.8910(2) 0.5292(4) 0.8459(3) 0.087(2) Uani 1 1 d . . . . .
H106 H 0.9141 0.5551 0.8619 0.105 Uiso 1 1 calc R U . . .
N111 N 0.67261(16) 0.4737(3) 0.6055(2) 0.0721(14) Uani 1 1 d . . . . .
C112 C 0.6774(2) 0.5603(4) 0.6031(3) 0.088(2) Uani 1 1 d . . . . .
H112 H 0.6602 0.5928 0.5811 0.105 Uiso 1 1 calc R U . . .
C113 C 0.7062(2) 0.6071(4) 0.6312(3) 0.084(2) Uani 1 1 d . . . . .
H113 H 0.7087 0.6700 0.6282 0.100 Uiso 1 1 calc R U . . .
C114 C 0.73109(18) 0.5607(4) 0.6632(2) 0.0651(14) Uani 1 1 d . . . . .
C115 C 0.7261(2) 0.4687(4) 0.6652(3) 0.082(2) Uani 1 1 d . . . . .
H115 H 0.7429 0.4342 0.6867 0.099 Uiso 1 1 calc R U . . .
C116 C 0.6971(2) 0.4281(4) 0.6361(3) 0.085(2) Uani 1 1 d . . . . .
H116 H 0.6941 0.3651 0.6377 0.101 Uiso 1 1 calc R U . . .
N121 N 0.81684(18) 1.0081(3) 0.7253(2) 0.0747(14) Uani 1 1 d . . . . .
C122 C 0.7898(3) 0.9731(5) 0.6947(3) 0.101(3) Uani 1 1 d . . . . .
H122 H 0.7747 1.0120 0.6738 0.121 Uiso 1 1 calc R U . . .
C123 C 0.7820(3) 0.8828(5) 0.6914(3) 0.099(3) Uani 1 1 d . . . . .
H123 H 0.7618 0.8608 0.6688 0.119 Uiso 1 1 calc R U . . .
C124 C 0.80338(19) 0.8254(4) 0.7206(3) 0.0701(15) Uani 1 1 d . . . . .
C125 C 0.8312(3) 0.8614(4) 0.7536(3) 0.096(3) Uani 1 1 d . . . . .
H125 H 0.8462 0.8239 0.7753 0.116 Uiso 1 1 calc R U . . .
C126 C 0.8371(3) 0.9528(5) 0.7546(3) 0.106(3) Uani 1 1 d . . . . .
H126 H 0.8565 0.9771 0.7773 0.127 Uiso 1 1 calc R U . . .
C131 C 0.81176(16) 0.5945(3) 0.7532(2) 0.0591(13) Uani 1 1 d . . . . .
N132 N 0.78270(14) 0.5530(3) 0.72648(18) 0.0612(11) Uani 1 1 d . . . . .
C133 C 0.76238(18) 0.6048(4) 0.6945(2) 0.0642(14) Uani 1 1 d . . . . .
N134 N 0.76802(15) 0.6929(3) 0.68989(19) 0.0667(12) Uani 1 1 d . . . . .
C135 C 0.79668(18) 0.7272(4) 0.7197(2) 0.0654(14) Uani 1 1 d . . . . .
N136 N 0.81999(14) 0.6807(3) 0.75125(18) 0.0621(11) Uani 1 1 d . . . . .
N141 N 0.58467(18) 0.4944(4) 0.5543(2) 0.0786(15) Uani 1 1 d . . . . .
C142 C 0.5681(4) 0.5070(11) 0.5893(4) 0.169(7) Uani 1 1 d . . . . .
H142 H 0.5796 0.4801 0.6169 0.202 Uiso 1 1 calc R U . . .
C143 C 0.5350(4) 0.5570(11) 0.5884(5) 0.186(9) Uani 1 1 d . . . . .
H143 H 0.5227 0.5600 0.6139 0.224 Uiso 1 1 calc R U . . .
C144 C 0.52014(18) 0.6020(4) 0.5505(2) 0.0672(15) Uani 1 1 d . . . . .
C145 C 0.5387(2) 0.5958(5) 0.5162(3) 0.0826(19) Uani 1 1 d . . . . .
H145 H 0.5298 0.6290 0.4897 0.099 Uiso 1 1 calc R U . . .
C146 C 0.5709(2) 0.5417(5) 0.5185(3) 0.0792(18) Uani 1 1 d . . . . .
H146 H 0.5836 0.5384 0.4934 0.095 Uiso 1 1 calc R U . . .
N151 N 0.36102(19) 0.6563(3) 0.6771(2) 0.0765(15) Uani 1 1 d . . . . .
C152 C 0.3554(3) 0.7244(5) 0.6483(3) 0.097(3) Uani 1 1 d . . . . .
H152 H 0.3343 0.7640 0.6496 0.116 Uiso 1 1 calc R U . . .
C153 C 0.3784(3) 0.7400(5) 0.6173(4) 0.099(3) Uani 1 1 d . . . . .
H153 H 0.3735 0.7903 0.5980 0.119 Uiso 1 1 calc R U . . .
C154 C 0.40822(18) 0.6840(4) 0.6138(2) 0.0648(14) Uani 1 1 d . . . . .
C155 C 0.4127(4) 0.6115(7) 0.6412(4) 0.129(5) Uani 1 1 d . . . . .
H155 H 0.4326 0.5691 0.6394 0.155 Uiso 1 1 calc R U . . .
C156 C 0.3883(4) 0.5997(7) 0.6715(4) 0.133(5) Uani 1 1 d . . . . .
H156 H 0.3914 0.5473 0.6895 0.160 Uiso 1 1 calc R U . . .
N161 N 0.43573(17) 1.0194(3) 0.4470(2) 0.0748(15) Uani 1 1 d . . . . .
C162 C 0.4666(2) 0.9679(4) 0.4468(2) 0.0736(17) Uani 1 1 d . . . . .
H162 H 0.4851 0.9847 0.4287 0.088 Uiso 1 1 calc R U . . .
C163 C 0.47308(18) 0.8905(4) 0.4722(2) 0.0723(17) Uani 1 1 d . . . . .
H163 H 0.4955 0.8550 0.4712 0.087 Uiso 1 1 calc R U . . .
C164 C 0.44695(18) 0.8659(4) 0.4985(2) 0.0660(15) Uani 1 1 d . . . . .
C165 C 0.4150(3) 0.9188(7) 0.4988(4) 0.128(5) Uani 1 1 d . . . . .
H165 H 0.3963 0.9037 0.5169 0.153 Uiso 1 1 calc R U . . .
C166 C 0.4106(3) 0.9946(7) 0.4725(4) 0.132(5) Uani 1 1 d . . . . .
H166 H 0.3883 1.0308 0.4726 0.159 Uiso 1 1 calc R U . . .
C171 C 0.48578(17) 0.6605(4) 0.5503(2) 0.0657(15) Uani 1 1 d . . . . .
N172 N 0.46286(15) 0.6415(3) 0.57983(19) 0.0679(13) Uani 1 1 d . . . . .
C173 C 0.43392(18) 0.6995(4) 0.5809(2) 0.0632(14) Uani 1 1 d . . . . .
N174 N 0.42766(15) 0.7728(3) 0.55540(18) 0.0652(12) Uani 1 1 d . . . . .
C175 C 0.45193(17) 0.7834(4) 0.5265(2) 0.0627(14) Uani 1 1 d . . . . .
N176 N 0.48157(14) 0.7294(3) 0.52177(17) 0.0625(11) Uani 1 1 d . . . . .
I11A I 0.97985(12) 0.3452(3) 0.86483(13) 0.0858(10) Uani 0.48(2) 1 d . . P A 1
I12A I 0.88610(15) 0.2684(2) 0.94117(15) 0.0894(9) Uani 0.48(2) 1 d . . P A 1
I21A I 0.65695(18) 0.4239(3) 0.48435(15) 0.1045(10) Uani 0.605(18) 1 d . . P B
1
I22A I 0.61095(12) 0.27036(19) 0.5950(2) 0.1292(14) Uani 0.605(18) 1 d . . P B
1
I31A I 0.38059(13) 0.66731(18) 0.80148(9) 0.1008(9) Uani 0.728(14) 1 d . . P C
1
I32A I 0.27132(9) 0.74084(17) 0.70838(7) 0.0926(6) Uani 0.728(14) 1 d . . P C 1
I11B I 0.97794(15) 0.3322(5) 0.8693(2) 0.1216(15) Uani 0.52(2) 1 d . . P A 2
I12B I 0.8753(4) 0.2710(3) 0.94417(13) 0.0949(14) Uani 0.52(2) 1 d . . P A 2
I21B I 0.65412(18) 0.3938(10) 0.4894(3) 0.112(2) Uani 0.395(18) 1 d . . P B 2
I22B I 0.61487(19) 0.2660(4) 0.6040(3) 0.1042(12) Uani 0.395(18) 1 d . . P B 2
I31B I 0.3687(4) 0.6700(4) 0.7994(3) 0.104(2) Uani 0.272(14) 1 d . . P C 2
I32B I 0.2631(4) 0.7261(7) 0.6987(6) 0.146(3) Uani 0.272(14) 1 d . . P C 2
C201 C 0.5521(7) 0.7760(11) 0.2320(7) 0.082(5) Uani 0.401(6) 1 d D U P D 1
C202 C 0.5617(8) 0.6990(12) 0.2498(6) 0.093(6) Uani 0.401(6) 1 d D U P D 1
C203 C 0.5941(10) 0.6918(14) 0.2922(8) 0.107(8) Uani 0.401(6) 1 d D U P D 1
C204 C 0.6081(10) 0.7770(14) 0.3172(7) 0.115(7) Uani 0.401(6) 1 d D U P D 1
C205 C 0.5963(9) 0.8566(14) 0.2947(9) 0.095(6) Uani 0.401(6) 1 d D U P D 1
O206 O 0.5682(6) 0.8536(14) 0.2548(7) 0.098(5) Uani 0.401(6) 1 d D U P D 1
C207 C 0.6097(15) 0.938(3) 0.305(2) 0.135(11) Uani 0.401(6) 1 d D U P D 1
C208 C 0.6327(11) 0.9476(18) 0.3504(14) 0.148(10) Uani 0.401(6) 1 d D U P D 1
C209 C 0.6426(11) 0.8653(18) 0.3740(10) 0.132(9) Uani 0.401(6) 1 d D U P D 1
C210 C 0.6352(9) 0.7764(13) 0.3576(7) 0.130(9) Uani 0.401(6) 1 d D U P D 1
C211 C 0.5244(7) 0.7970(12) 0.1905(6) 0.081(5) Uani 0.401(6) 1 d D U P D 1
C212 C 0.5060(10) 0.8783(18) 0.1859(11) 0.120(8) Uani 0.401(6) 1 d D U P D 1
H212 H 0.5114 0.9221 0.2088 0.144 Uiso 0.401(6) 1 calc R U P D 1
C213 C 0.4787(7) 0.8961(15) 0.1461(8) 0.115(8) Uani 0.401(6) 1 d D U P D 1
H213 H 0.4681 0.9545 0.1413 0.138 Uiso 0.401(6) 1 calc R U P D 1
C214 C 0.4671(8) 0.8296(15) 0.1139(8) 0.115(7) Uani 0.401(6) 1 d D U P D 1
C215 C 0.4844(10) 0.7423(16) 0.1225(8) 0.119(8) Uani 0.401(6) 1 d D U P D 1
C216 C 0.5140(10) 0.7295(19) 0.1589(8) 0.116(8) Uani 0.401(6) 1 d D U P D 1
H216 H 0.5275 0.6741 0.1622 0.140 Uiso 0.401(6) 1 calc R U P D 1
O217 O 0.5969(14) 0.6139(13) 0.3104(8) 0.219(19) Uani 0.401(6) 1 d D U P D 1
O218 O 0.5898(8) 1.0083(14) 0.2886(13) 0.185(11) Uani 0.401(6) 1 d D U P D 1
C219 C 0.5942(10) 1.076(3) 0.2658(17) 0.20(2) Uani 0.401(6) 1 d D U P D 1
H21A H 0.5704 1.1125 0.2618 0.299 Uiso 0.401(6) 1 calc R U P D 1
H21B H 0.6161 1.1118 0.2814 0.299 Uiso 0.401(6) 1 calc R U P D 1
H21C H 0.5996 1.0580 0.2365 0.299 Uiso 0.401(6) 1 calc R U P D 1
O220 O 0.6318(11) 1.022(2) 0.3745(16) 0.231(16) Uani 0.401(6) 1 d D U P D 1
C221 C 0.6671(12) 1.072(2) 0.3853(19) 0.30(3) Uani 0.401(6) 1 d D U P D 1
H22A H 0.6627 1.1247 0.4029 0.448 Uiso 0.401(6) 1 calc R U P D 1
H22B H 0.6873 1.0345 0.4027 0.448 Uiso 0.401(6) 1 calc R U P D 1
H22C H 0.6756 1.0911 0.3576 0.448 Uiso 0.401(6) 1 calc R U P D 1
O226 O 0.4421(5) 0.8367(12) 0.0797(6) 0.114(5) Uani 0.401(6) 1 d D U P D 1
C227 C 0.4199(9) 0.923(2) 0.0753(12) 0.147(13) Uani 0.401(6) 1 d D U P D 1
H22J H 0.4010 0.9221 0.0474 0.221 Uiso 0.401(6) 1 calc R U P D 1
H22K H 0.4063 0.9292 0.1007 0.221 Uiso 0.401(6) 1 calc R U P D 1
H22L H 0.4380 0.9726 0.0749 0.221 Uiso 0.401(6) 1 calc R U P D 1
O228 O 0.4771(9) 0.6902(13) 0.0880(7) 0.166(10) Uani 0.401(6) 1 d D U P D 1
C229 C 0.486(2) 0.5968(17) 0.0990(16) 0.27(3) Uani 0.401(6) 1 d D U P D 1
H22M H 0.4797 0.5605 0.0718 0.407 Uiso 0.401(6) 1 calc R U P D 1
H22N H 0.5133 0.5904 0.1120 0.407 Uiso 0.401(6) 1 calc R U P D 1
H22O H 0.4697 0.5766 0.1207 0.407 Uiso 0.401(6) 1 calc R U P D 1
O230 O 0.5423(10) 0.631(2) 0.2341(7) 0.149(8) Uani 0.401(6) 1 d . U P D 1
C231 C 0.5726(15) 0.571(3) 0.2141(14) 0.23(2) Uani 0.401(6) 1 d D U P D 1
H23A H 0.5597 0.5159 0.2013 0.347 Uiso 0.401(6) 1 calc R U P D 1
H23B H 0.5825 0.6040 0.1908 0.347 Uiso 0.401(6) 1 calc R U P D 1
H23C H 0.5942 0.5547 0.2380 0.347 Uiso 0.401(6) 1 calc R U P D 1
O222 O 0.6719(9) 0.866(2) 0.4134(7) 0.173(10) Uani 0.401(6) 1 d D U P D 1
C223 C 0.6512(17) 0.899(5) 0.4467(16) 0.30(4) Uani 0.401(6) 1 d D U P D 1
H22D H 0.6689 0.9019 0.4756 0.450 Uiso 0.401(6) 1 calc R U P D 1
H22E H 0.6411 0.9587 0.4383 0.450 Uiso 0.401(6) 1 calc R U P D 1
H22F H 0.6296 0.8586 0.4492 0.450 Uiso 0.401(6) 1 calc R U P D 1
O224 O 0.6531(11) 0.7166(13) 0.3737(8) 0.188(15) Uani 0.401(6) 1 d D . P D 1
C225 C 0.649(2) 0.645(3) 0.4025(19) 0.31(5) Uani 0.401(6) 1 d D . P D 1
H22G H 0.6723 0.6086 0.4076 0.467 Uiso 0.401(6) 1 calc R U P D 1
H22H H 0.6437 0.6685 0.4312 0.467 Uiso 0.401(6) 1 calc R U P D 1
H22I H 0.6265 0.6078 0.3889 0.467 Uiso 0.401(6) 1 calc R U P D 1
C301 C 0.5933(7) 0.7900(14) 0.2897(9) 0.167(9) Uani 0.599(6) 1 d D U P D 2
C302 C 0.5896(12) 0.7086(19) 0.3015(11) 0.196(12) Uani 0.599(6) 1 d D U P D 2
C303 C 0.5662(14) 0.6410(17) 0.2679(13) 0.245(13) Uani 0.599(6) 1 d D U P D 2
C304 C 0.5512(15) 0.676(2) 0.2206(13) 0.278(15) Uani 0.599(6) 1 d D U P D 2
C305 C 0.5477(17) 0.767(2) 0.2169(14) 0.263(15) Uani 0.599(6) 1 d D U P D 2
O306 O 0.5693(12) 0.8229(18) 0.2509(12) 0.242(14) Uani 0.599(6) 1 d D U P D 2
C307 C 0.5297(18) 0.812(3) 0.1825(18) 0.267(15) Uani 0.599(6) 1 d D U P D 2
C308 C 0.5031(18) 0.760(3) 0.1492(18) 0.300(16) Uani 0.599(6) 1 d D U P D 2
C309 C 0.5096(15) 0.664(2) 0.1510(15) 0.305(17) Uani 0.599(6) 1 d D U P D 2
C310 C 0.5259(14) 0.619(2) 0.1911(13) 0.293(16) Uani 0.599(6) 1 d D U P D 2
C311 C 0.6159(8) 0.8601(17) 0.3179(10) 0.170(10) Uani 0.599(6) 1 d D U P D 2
C312 C 0.6440(8) 0.844(2) 0.3543(11) 0.167(10) Uani 0.599(6) 1 d D U P D 2
H312 H 0.6477 0.7854 0.3667 0.201 Uiso 0.599(6) 1 calc R U P D 2
C313 C 0.6682(7) 0.9181(15) 0.3738(9) 0.142(7) Uani 0.599(6) 1 d D U P D 2
H313 H 0.6913 0.9082 0.3949 0.170 Uiso 0.599(6) 1 calc R U P D 2
C314 C 0.6560(7) 1.0057(14) 0.3601(7) 0.138(8) Uani 0.599(6) 1 d D U P D 2
C315 C 0.6289(7) 1.0171(17) 0.3193(8) 0.144(7) Uani 0.599(6) 1 d D U P D 2
C316 C 0.6038(12) 0.947(2) 0.3042(15) 0.167(12) Uani 0.599(6) 1 d D U P D 2
H316 H 0.5795 0.9574 0.2853 0.200 Uiso 0.599(6) 1 calc R U P D 2
O317 O 0.5649(13) 0.5586(14) 0.2793(13) 0.34(2) Uani 0.599(6) 1 d D U P D 2
O318 O 0.5292(9) 0.8990(19) 0.1838(12) 0.258(14) Uani 0.599(6) 1 d D U P D 2
C319 C 0.5109(13) 0.954(3) 0.205(2) 0.32(2) Uani 0.599(6) 1 d D U P D 2
H31A H 0.5177 1.0150 0.1976 0.474 Uiso 0.599(6) 1 calc R U P D 2
H31B H 0.4828 0.9447 0.1952 0.474 Uiso 0.599(6) 1 calc R U P D 2
H31C H 0.5180 0.9435 0.2369 0.474 Uiso 0.599(6) 1 calc R U P D 2
O320 O 0.4821(14) 0.791(3) 0.1112(14) 0.335(17) Uani 0.599(6) 1 d D U P D 2
C321 C 0.467(2) 0.880(3) 0.114(2) 0.36(3) Uani 0.599(6) 1 d D U P D 2
H32A H 0.4520 0.8976 0.0847 0.543 Uiso 0.599(6) 1 calc R U P D 2
H32B H 0.4499 0.8819 0.1364 0.543 Uiso 0.599(6) 1 calc R U P D 2
H32C H 0.4885 0.9222 0.1224 0.543 Uiso 0.599(6) 1 calc R U P D 2
O326 O 0.6810(5) 1.0646(12) 0.3694(6) 0.139(5) Uani 0.599(6) 1 d D . P D 2
C327 C 0.7079(7) 1.062(2) 0.4120(8) 0.159(10) Uani 0.599(6) 1 d D . P D 2
H32J H 0.7257 1.1127 0.4140 0.238 Uiso 0.599(6) 1 calc R U P D 2
H32K H 0.6931 1.0643 0.4366 0.238 Uiso 0.599(6) 1 calc R U P D 2
H32L H 0.7228 1.0059 0.4139 0.238 Uiso 0.599(6) 1 calc R U P D 2
O328 O 0.6214(6) 1.0945(13) 0.3006(8) 0.187(9) Uani 0.599(6) 1 d D U P D 2
C329 C 0.5792(9) 1.101(3) 0.2816(17) 0.25(2) Uani 0.599(6) 1 d D U P D 2
H32M H 0.5738 1.1599 0.2675 0.374 Uiso 0.599(6) 1 calc R U P D 2
H32N H 0.5721 1.0542 0.2591 0.374 Uiso 0.599(6) 1 calc R U P D 2
H32O H 0.5640 1.0940 0.3056 0.374 Uiso 0.599(6) 1 calc R U P D 2
O330 O 0.6176(9) 0.6566(16) 0.3287(10) 0.205(10) Uani 0.599(6) 1 d D U P D 2
C331 C 0.6135(19) 0.659(4) 0.3753(10) 0.31(3) Uani 0.599(6) 1 d D U P D 2
H33A H 0.6337 0.6220 0.3929 0.465 Uiso 0.599(6) 1 calc R U P D 2
H33B H 0.6162 0.7210 0.3861 0.465 Uiso 0.599(6) 1 calc R U P D 2
H33C H 0.5878 0.6363 0.3784 0.465 Uiso 0.599(6) 1 calc R U P D 2
O322 O 0.4829(18) 0.606(5) 0.122(4) 0.63(7) Uani 0.599(6) 1 d D U P D 2
C323 C 0.4436(16) 0.635(7) 0.122(4) 0.56(7) Uani 0.599(6) 1 d D U P D 2
H32D H 0.4255 0.5961 0.1026 0.846 Uiso 0.599(6) 1 calc R U P D 2
H32E H 0.4380 0.6333 0.1524 0.846 Uiso 0.599(6) 1 calc R U P D 2
H32F H 0.4406 0.6968 0.1106 0.846 Uiso 0.599(6) 1 calc R U P D 2
O324 O 0.5276(18) 0.544(2) 0.1917(19) 0.42(3) Uani 0.599(6) 1 d D U P D 2
C325 C 0.515(2) 0.465(3) 0.2098(14) 0.38(3) Uani 0.599(6) 1 d D U P D 2
H32G H 0.5266 0.4131 0.1975 0.565 Uiso 0.599(6) 1 calc R U P D 2
H32H H 0.5227 0.4657 0.2424 0.565 Uiso 0.599(6) 1 calc R U P D 2
H32I H 0.4864 0.4610 0.2021 0.565 Uiso 0.599(6) 1 calc R U P D 2
C90A C 0.7233(10) 0.688(2) 0.4727(11) 0.237(16) Uani 0.599(6) 1 d D U P D 2
H90A H 0.7194 0.6317 0.4552 0.285 Uiso 0.599(6) 1 calc R U P D 2
H90B H 0.6974 0.7158 0.4717 0.285 Uiso 0.599(6) 1 calc R U P D 2
C91A C 0.7404(12) 0.6655(19) 0.5210(11) 0.235(14) Uani 0.599(6) 1 d D U P D 2
H91A H 0.7639 0.6281 0.5217 0.282 Uiso 0.599(6) 1 calc R U P D 2
H91B H 0.7213 0.6304 0.5343 0.282 Uiso 0.599(6) 1 calc R U P D 2
C92A C 0.7513(11) 0.749(2) 0.5492(9) 0.224(15) Uani 0.599(6) 1 d D U P D 2
H92A H 0.7273 0.7812 0.5533 0.269 Uiso 0.599(6) 1 calc R U P D 2
H92B H 0.7654 0.7319 0.5791 0.269 Uiso 0.599(6) 1 calc R U P D 2
C90B C 0.7901(18) 0.423(3) 0.4918(11) 0.33(2) Uani 0.60(2) 1 d D U P E 1
H90C H 0.7655 0.4319 0.5033 0.393 Uiso 0.60(2) 1 calc R U P E 1
H90D H 0.8118 0.4257 0.5176 0.393 Uiso 0.60(2) 1 calc R U P E 1
C91B C 0.7896(13) 0.330(3) 0.4709(16) 0.287(18) Uani 0.60(2) 1 d D U P E 1
H91C H 0.7877 0.2843 0.4939 0.345 Uiso 0.60(2) 1 calc R U P E 1
H91D H 0.8140 0.3204 0.4593 0.345 Uiso 0.60(2) 1 calc R U P E 1
C92B C 0.7547(13) 0.322(2) 0.4325(12) 0.246(16) Uani 0.60(2) 1 d D U P E 1
H92C H 0.7330 0.2914 0.4436 0.295 Uiso 0.60(2) 1 calc R U P E 1
H92D H 0.7621 0.2846 0.4083 0.295 Uiso 0.60(2) 1 calc R U P E 1
C93B C 0.7412(9) 0.414(2) 0.4139(9) 0.203(13) Uani 0.60(2) 1 d D U P E 1
H93A H 0.7241 0.4412 0.4330 0.243 Uiso 0.60(2) 1 calc R U P E 1
H93B H 0.7258 0.4071 0.3834 0.243 Uiso 0.60(2) 1 calc R U P E 1
C94B C 0.7759(12) 0.477(3) 0.4120(10) 0.237(15) Uani 0.60(2) 1 d D U P E 1
H94A H 0.7948 0.4480 0.3959 0.284 Uiso 0.60(2) 1 calc R U P E 1
H94B H 0.7667 0.5330 0.3960 0.284 Uiso 0.60(2) 1 calc R U P E 1
C95B C 0.7949(15) 0.498(3) 0.4597(13) 0.290(18) Uani 0.60(2) 1 d D U P E 1
H95A H 0.7832 0.5533 0.4695 0.349 Uiso 0.60(2) 1 calc R U P E 1
H95B H 0.8230 0.5094 0.4606 0.349 Uiso 0.60(2) 1 calc R U P E 1
C90C C 0.7898(13) 0.406(4) 0.4009(13) 0.222(18) Uani 0.40(2) 1 d D U P E 2
H90E H 0.8085 0.4014 0.3800 0.267 Uiso 0.40(2) 1 calc R U P E 2
H90F H 0.7668 0.4404 0.3861 0.267 Uiso 0.40(2) 1 calc R U P E 2
C91C C 0.8086(11) 0.452(3) 0.4440(17) 0.211(17) Uani 0.40(2) 1 d D U P E 2
H91E H 0.7915 0.5011 0.4513 0.254 Uiso 0.40(2) 1 calc R U P E 2
H91F H 0.8338 0.4788 0.4402 0.254 Uiso 0.40(2) 1 calc R U P E 2
C92C C 0.8150(8) 0.384(3) 0.4820(15) 0.207(17) Uani 0.40(2) 1 d D U P E 2
H92E H 0.8306 0.4114 0.5090 0.248 Uiso 0.40(2) 1 calc R U P E 2
H92F H 0.8297 0.3323 0.4732 0.248 Uiso 0.40(2) 1 calc R U P E 2
C93C C 0.7760(10) 0.351(3) 0.4931(13) 0.194(16) Uani 0.40(2) 1 d D U P E 2
H93C H 0.7637 0.3992 0.5082 0.232 Uiso 0.40(2) 1 calc R U P E 2
H93D H 0.7803 0.2989 0.5133 0.232 Uiso 0.40(2) 1 calc R U P E 2
C94C C 0.7495(9) 0.325(3) 0.4486(15) 0.206(17) Uani 0.40(2) 1 d D U P E 2
H94C H 0.7353 0.2691 0.4521 0.247 Uiso 0.40(2) 1 calc R U P E 2
H94D H 0.7305 0.3731 0.4384 0.247 Uiso 0.40(2) 1 calc R U P E 2
C95C C 0.7777(13) 0.312(3) 0.4152(15) 0.230(18) Uani 0.40(2) 1 d D U P E 2
H95C H 0.7648 0.2785 0.3887 0.276 Uiso 0.40(2) 1 calc R U P E 2
H95D H 0.8010 0.2784 0.4295 0.276 Uiso 0.40(2) 1 calc R U P E 2
C90D C 0.4853(14) 0.462(3) 0.2279(11) 0.30(3) Uani 0.401(6) 1 d D U P D 1
H90G H 0.4892 0.5155 0.2101 0.357 Uiso 0.401(6) 1 calc R U P D 1
H90H H 0.4584 0.4628 0.2341 0.357 Uiso 0.401(6) 1 calc R U P D 1
C91D C 0.492(2) 0.376(3) 0.2014(10) 0.28(3) Uani 0.401(6) 1 d D U P D 1
H91G H 0.4739 0.3762 0.1722 0.336 Uiso 0.401(6) 1 calc R U P D 1
H91H H 0.5188 0.3743 0.1959 0.336 Uiso 0.401(6) 1 calc R U P D 1
C92D C 0.4834(11) 0.295(3) 0.2295(11) 0.26(3) Uani 0.401(6) 1 d D U P D 1
H92G H 0.4836 0.2391 0.2122 0.312 Uiso 0.401(6) 1 calc R U P D 1
H92H H 0.4578 0.3012 0.2390 0.312 Uiso 0.401(6) 1 calc R U P D 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_
_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
-10 0 19 0.0433 -9.5469 -0.1848 19.0375 0.8932 0.3708 -0.2546
-1 -3 19 0.0437 -1.0037 -2.9998 19.0006 0.6872 0.7530 -0.0500
0 -5 -17 0.0469 0.0012 -5.0004 -16.9988 -0.9485 -0.0779 -0.3580
-2 7 14 0.0752 -2.1515 7.0174 13.5944 0.9128 -0.2183 0.3451
-8 4 18 0.0589 -7.6729 3.5432 17.9858 0.9968 0.0790 -0.0094
22 0 -7 0.0437 22.0127 -0.0007 -6.9927 -0.5025 0.2134 0.8251
-1 -7 13 0.0655 -1.0037 -6.9999 13.0016 0.2529 0.9037 -0.2832
-19 0 -8 0.0338 -19.0092 0.0004 -8.0064 -0.1659 -0.5779 -0.8110
7 8 -11 0.0749 7.0069 7.9998 -10.9998 -0.1785 -0.8156 0.5834
0 -10 2 0.0705 -0.0024 -10.0002 2.0026 -0.3596 0.8532 -0.4639
-1 -8 -10 0.0672 -1.0009 -8.0003 -9.9984 -0.7738 0.3388 -0.4921
-22 0 7 0.0427 -22.0127 0.0007 6.9927 0.5025 -0.2134 -0.8251
18 0 -14 0.0365 18.0115 -0.0007 -13.9941 -0.7644 -0.0572 0.6172
-2 0 20 0.0362 -2.0037 0.0003 19.9995 0.8726 0.5233 0.0606
2 0 -20 0.0267 2.0037 -0.0003 -19.9995 -0.8726 -0.5233 -0.0606
2 10 -2 0.0776 2.0035 10.0001 -2.0019 0.3411 -0.8159 0.5433
9 0 17 0.0340 9.0026 0.0000 17.0031 0.6428 0.6440 0.4767
-1 1 20 0.0325 -1.0030 1.0003 19.9996 0.9079 0.4622 0.1481
1 -1 -19 0.0269 1.0028 -1.0003 -18.9996 -0.8652 -0.4341 -0.1411
19 0 8 0.0380 19.0092 -0.0004 8.0064 0.1659 0.5779 0.8110
-20 -5 0 0.0665 -19.7382 -4.5711 0.3263 -0.0068 0.0064 -1.0000
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 Zn1 N161 96.7(2) . 8_566
N101 Zn1 I12A 110.8(2) . .
N161 Zn1 I12A 106.9(2) 8_566 .
N101 Zn1 I11B 107.9(3) . .
N161 Zn1 I11B 108.9(2) 8_566 .
N101 Zn1 I11A 103.9(2) . .
N161 Zn1 I11A 106.4(2) 8_566 .
I12A Zn1 I11A 127.77(12) . .
N101 Zn1 I12B 105.0(3) . .
N161 Zn1 I12B 104.5(2) 8_566 .
I11B Zn1 I12B 129.12(13) . .
N141 Zn2 N111 101.6(2) . .
N141 Zn2 I21B 111.6(4) . .
N111 Zn2 I21B 110.1(2) . .
N141 Zn2 I22A 105.4(2) . .
N111 Zn2 I22A 108.4(2) . .
N141 Zn2 I21A 105.4(2) . .
N111 Zn2 I21A 104.2(2) . .
I22A Zn2 I21A 128.61(12) . .
N141 Zn2 I22B 107.5(2) . .
N111 Zn2 I22B 102.9(3) . .
I21B Zn2 I22B 121.1(3) . .
N151 Zn3 N121 101.2(2) . 3_445
N151 Zn3 I31B 112.9(4) . .
N121 Zn3 I31B 107.5(2) 3_445 .
N151 Zn3 I32A 105.67(17) . .
N121 Zn3 I32A 112.57(19) 3_445 .
N151 Zn3 I31A 105.7(2) . .
N121 Zn3 I31A 107.06(19) 3_445 .
I32A Zn3 I31A 122.32(9) . .
N151 Zn3 I32B 103.8(3) . .
N121 Zn3 I32B 104.8(4) 3_445 .
I31B Zn3 I32B 124.1(3) . .
C106 N101 C102 117.3(5) . .
C106 N101 Zn1 119.5(4) . .
C102 N101 Zn1 122.9(4) . .
N101 C102 C103 122.4(6) . .
N101 C102 H102 118.8 . .
C103 C102 H102 118.8 . .
C102 C103 C104 119.0(5) . .
C102 C103 H103 120.5 . .
C104 C103 H103 120.5 . .
C105 C104 C103 119.0(5) . .
C105 C104 C131 119.0(5) . .
C103 C104 C131 122.0(5) . .
C106 C105 C104 118.4(6) . .
C106 C105 H105 120.8 . .
C104 C105 H105 120.8 . .
N101 C106 C105 123.7(6) . .
N101 C106 H106 118.2 . .
C105 C106 H106 118.2 . .
C112 N111 C116 118.2(6) . .
C112 N111 Zn2 120.7(4) . .
C116 N111 Zn2 120.9(4) . .
N111 C112 C113 123.4(6) . .
N111 C112 H112 118.3 . .
C113 C112 H112 118.3 . .
C114 C113 C112 118.6(6) . .
C114 C113 H113 120.7 . .
C112 C113 H113 120.7 . .
C113 C114 C115 117.6(6) . .
C113 C114 C133 122.4(5) . .
C115 C114 C133 120.0(5) . .
C116 C115 C114 119.8(5) . .
C116 C115 H115 120.1 . .
C114 C115 H115 120.1 . .
N111 C116 C115 122.4(6) . .
N111 C116 H116 118.8 . .
C115 C116 H116 118.8 . .
C122 N121 C126 117.3(6) . .
C122 N121 Zn3 123.8(5) . 3
C126 N121 Zn3 118.9(5) . 3
N121 C122 C123 123.5(7) . .
N121 C122 H122 118.2 . .
C123 C122 H122 118.2 . .
C124 C123 C122 119.4(8) . .
C124 C123 H123 120.3 . .
C122 C123 H123 120.3 . .
C123 C124 C125 117.7(6) . .
C123 C124 C135 123.0(7) . .
C125 C124 C135 119.3(6) . .
C124 C125 C126 119.1(7) . .
C124 C125 H125 120.4 . .
C126 C125 H125 120.4 . .
N121 C126 C125 122.9(8) . .
N121 C126 H126 118.5 . .
C125 C126 H126 118.5 . .
N136 C131 N132 124.9(5) . .
N136 C131 C104 117.1(5) . .
N132 C131 C104 117.9(5) . .
C131 N132 C133 114.8(5) . .
N132 C133 N134 125.0(5) . .
N132 C133 C114 116.5(5) . .
N134 C133 C114 118.5(5) . .
C135 N134 C133 114.5(5) . .
N134 C135 N136 125.3(5) . .
N134 C135 C124 119.5(5) . .
N136 C135 C124 115.2(5) . .
C131 N136 C135 115.4(5) . .
C142 N141 C146 116.3(7) . .
C142 N141 Zn2 119.0(5) . .
C146 N141 Zn2 124.6(6) . .
N141 C142 C143 123.5(9) . .
N141 C142 H142 118.3 . .
C143 C142 H142 118.3 . .
C144 C143 C142 118.9(10) . .
C144 C143 H143 120.5 . .
C142 C143 H143 120.5 . .
C145 C144 C143 117.7(7) . .
C145 C144 C171 123.0(6) . .
C143 C144 C171 119.1(8) . .
C144 C145 C146 120.6(7) . .
C144 C145 H145 119.7 . .
C146 C145 H145 119.7 . .
N141 C146 C145 122.5(8) . .
N141 C146 H146 118.8 . .
C145 C146 H146 118.8 . .
C156 N151 C152 115.9(7) . .
C156 N151 Zn3 121.8(5) . .
C152 N151 Zn3 122.3(6) . .
N151 C152 C153 123.2(8) . .
N151 C152 H152 118.4 . .
C153 C152 H152 118.4 . .
C154 C153 C152 120.2(7) . .
C154 C153 H153 119.9 . .
C152 C153 H153 119.9 . .
C153 C154 C155 116.9(8) . .
C153 C154 C173 121.6(6) . .
C155 C154 C173 121.5(7) . .
C154 C155 C156 119.8(8) . .
C154 C155 H155 120.1 . .
C156 C155 H155 120.1 . .
N151 C156 C155 123.8(7) . .
N151 C156 H156 118.1 . .
C155 C156 H156 118.1 . .
C166 N161 C162 117.6(6) . .
C166 N161 Zn1 117.9(5) . 8_465
C162 N161 Zn1 123.9(5) . 8_465
N161 C162 C163 122.4(7) . .
N161 C162 H162 118.8 . .
C163 C162 H162 118.8 . .
C164 C163 C162 119.4(7) . .
C164 C163 H163 120.3 . .
C162 C163 H163 120.3 . .
C163 C164 C165 118.5(6) . .
C163 C164 C175 122.3(6) . .
C165 C164 C175 119.2(7) . .
C164 C165 C166 118.6(9) . .
C164 C165 H165 120.7 . .
C166 C165 H165 120.7 . .
N161 C166 C165 123.5(8) . .
N161 C166 H166 118.2 . .
C165 C166 H166 118.2 . .
N172 C171 N176 126.1(6) . .
N172 C171 C144 116.8(5) . .
N176 C171 C144 117.1(6) . .
C171 N172 C173 115.1(5) . .
N172 C173 N174 124.4(6) . .
N172 C173 C154 117.9(5) . .
N174 C173 C154 117.6(6) . .
C175 N174 C173 114.9(5) . .
N174 C175 N176 126.1(5) . .
N174 C175 C164 116.8(6) . .
N176 C175 C164 117.0(6) . .
C171 N176 C175 113.3(6) . .
C202 C201 O206 118.3(19) . .
C202 C201 C211 129(2) . .
O206 C201 C211 112.7(14) . .
O230 C202 C201 119(2) . .
O230 C202 C203 121(2) . .
C201 C202 C203 120(2) . .
O217 C203 C204 123(2) . .
O217 C203 C202 114(3) . .
C204 C203 C202 118.6(17) . .
C205 C204 C210 122(2) . .
C205 C204 C203 115(2) . .
C210 C204 C203 122.5(17) . .
C207 C205 C204 128(4) . .
C207 C205 O206 113(3) . .
C204 C205 O206 119(2) . .
C201 O206 C205 126.7(17) . .
O218 C207 C205 121(4) . .
O218 C207 C208 116(4) . .
C205 C207 C208 114(3) . .
O220 C208 C209 118(4) . .
O220 C208 C207 122(3) . .
C209 C208 C207 115(3) . .
C210 C209 O222 111(2) . .
C210 C209 C208 128(2) . .
O222 C209 C208 119(3) . .
O224 C210 C204 127.3(15) . .
O224 C210 C209 121.6(17) . .
C204 C210 C209 110.5(19) . .
C212 C211 C216 121(2) . .
C212 C211 C201 120(2) . .
C216 C211 C201 118.9(16) . .
C211 C212 C213 119(2) . .
C211 C212 H212 120.5 . .
C213 C212 H212 120.5 . .
C214 C213 C212 121.7(19) . .
C214 C213 H213 119.1 . .
C212 C213 H213 119.1 . .
O226 C214 C213 126.7(19) . .
O226 C214 C215 116(2) . .
C213 C214 C215 117(2) . .
O228 C215 C216 125(2) . .
O228 C215 C214 112(2) . .
C216 C215 C214 120(2) . .
C215 C216 C211 121(2) . .
C215 C216 H216 119.5 . .
C211 C216 H216 119.5 . .
C219 O218 C207 139(4) . .
O218 C219 H21A 109.5 . .
O218 C219 H21B 109.5 . .
H21A C219 H21B 109.5 . .
O218 C219 H21C 109.5 . .
H21A C219 H21C 109.5 . .
H21B C219 H21C 109.5 . .
C208 O220 C221 117(3) . .
O220 C221 H22A 109.5 . .
O220 C221 H22B 109.5 . .
H22A C221 H22B 109.5 . .
O220 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C214 O226 C227 115(2) . .
O226 C227 H22J 109.5 . .
O226 C227 H22K 109.5 . .
H22J C227 H22K 109.5 . .
O226 C227 H22L 109.5 . .
H22J C227 H22L 109.5 . .
H22K C227 H22L 109.5 . .
C215 O228 C229 113(2) . .
O228 C229 H22M 109.5 . .
O228 C229 H22N 109.5 . .
H22M C229 H22N 109.5 . .
O228 C229 H22O 109.5 . .
H22M C229 H22O 109.5 . .
H22N C229 H22O 109.5 . .
C202 O230 C231 105(3) . .
O230 C231 H23A 109.5 . .
O230 C231 H23B 109.5 . .
H23A C231 H23B 109.5 . .
O230 C231 H23C 109.5 . .
H23A C231 H23C 109.5 . .
H23B C231 H23C 109.5 . .
C223 O222 C209 102(3) . .
O222 C223 H22D 109.5 . .
O222 C223 H22E 109.5 . .
H22D C223 H22E 109.5 . .
O222 C223 H22F 109.5 . .
H22D C223 H22F 109.5 . .
H22E C223 H22F 109.5 . .
C210 O224 C225 138(4) . .
O224 C225 H22G 109.5 . .
O224 C225 H22H 109.5 . .
H22G C225 H22H 109.5 . .
O224 C225 H22I 109.5 . .
H22G C225 H22I 109.5 . .
H22H C225 H22I 109.5 . .
C302 C301 O306 119(3) . .
C302 C301 C311 125(2) . .
O306 C301 C311 114.4(19) . .
C301 C302 O330 127(3) . .
C301 C302 C303 120(3) . .
O330 C302 C303 105(3) . .
O317 C303 C304 124(3) . .
O317 C303 C302 119(3) . .
C304 C303 C302 117(2) . .
C305 C304 C310 121(3) . .
C305 C304 C303 115(3) . .
C310 C304 C303 117(3) . .
C307 C305 C304 126(4) . .
C307 C305 O306 113(3) . .
C304 C305 O306 120(3) . .
C301 O306 C305 124(2) . .
C305 C307 O318 119(5) . .
C305 C307 C308 116(4) . .
O318 C307 C308 123(4) . .
O320 C308 C309 116(4) . .
O320 C308 C307 126(4) . .
C309 C308 C307 115(3) . .
C310 C309 O322 110(6) . .
C310 C309 C308 123(3) . .
O322 C309 C308 119(5) . .
O324 C310 C309 120(4) . .
O324 C310 C304 124(5) . .
C309 C310 C304 111(3) . .
C312 C311 C316 123(3) . .
C312 C311 C301 125(2) . .
C316 C311 C301 112(2) . .
C311 C312 C313 118(3) . .
C311 C312 H312 120.8 . .
C313 C312 H312 120.8 . .
C314 C313 C312 118(2) . .
C314 C313 H313 121.2 . .
C312 C313 H313 121.2 . .
O326 C314 C313 115(2) . .
O326 C314 C315 116.5(18) . .
C313 C314 C315 119(2) . .
O328 C315 C316 118(2) . .
O328 C315 C314 122(2) . .
C316 C315 C314 119(2) . .
C315 C316 C311 117(3) . .
C315 C316 H316 121.3 . .
C311 C316 H316 121.3 . .
C319 O318 C307 132(4) . .
O318 C319 H31A 109.5 . .
O318 C319 H31B 109.5 . .
H31A C319 H31B 109.5 . .
O318 C319 H31C 109.5 . .
H31A C319 H31C 109.5 . .
H31B C319 H31C 109.5 . .
C308 O320 C321 115(4) . .
O320 C321 H32A 109.5 . .
O320 C321 H32B 109.5 . .
H32A C321 H32B 109.5 . .
O320 C321 H32C 109.5 . .
H32A C321 H32C 109.5 . .
H32B C321 H32C 109.5 . .
C314 O326 C327 119.9(19) . .
O326 C327 H32J 109.5 . .
O326 C327 H32K 109.5 . .
H32J C327 H32K 109.5 . .
O326 C327 H32L 109.5 . .
H32J C327 H32L 109.5 . .
H32K C327 H32L 109.5 . .
C315 O328 C329 110(2) . .
O328 C329 H32M 109.5 . .
O328 C329 H32N 109.5 . .
H32M C329 H32N 109.5 . .
O328 C329 H32O 109.5 . .
H32M C329 H32O 109.5 . .
H32N C329 H32O 109.5 . .
C302 O330 C331 112(3) . .
O330 C331 H33A 109.5 . .
O330 C331 H33B 109.5 . .
H33A C331 H33B 109.5 . .
O330 C331 H33C 109.5 . .
H33A C331 H33C 109.5 . .
H33B C331 H33C 109.5 . .
C323 O322 C309 109(3) . .
O322 C323 H32D 109.5 . .
O322 C323 H32E 109.5 . .
H32D C323 H32E 109.5 . .
O322 C323 H32F 109.5 . .
H32D C323 H32F 109.5 . .
H32E C323 H32F 109.5 . .
C310 O324 C325 146(5) . .
O324 C325 H32G 109.5 . .
O324 C325 H32H 109.5 . .
H32G C325 H32H 109.5 . .
O324 C325 H32I 109.5 . .
H32G C325 H32I 109.5 . .
H32H C325 H32I 109.5 . .
C92A C90A C91A 113(2) 7_666 .
C92A C90A H90A 108.9 7_666 .
C91A C90A H90A 108.9 . .
C92A C90A H90B 108.9 7_666 .
C91A C90A H90B 108.9 . .
H90A C90A H90B 107.7 . .
C90A C91A C92A 112(2) . .
C90A C91A H91A 109.2 . .
C92A C91A H91A 109.2 . .
C90A C91A H91B 109.2 . .
C92A C91A H91B 109.2 . .
H91A C91A H91B 107.9 . .
C90A C92A C91A 112(2) 7_666 .
C90A C92A H92A 109.3 7_666 .
C91A C92A H92A 109.3 . .
C90A C92A H92B 109.3 7_666 .
C91A C92A H92B 109.3 . .
H92A C92A H92B 107.9 . .
C95B C90B C91B 114(3) . .
C95B C90B H90C 108.8 . .
C91B C90B H90C 108.8 . .
C95B C90B H90D 108.8 . .
C91B C90B H90D 108.8 . .
H90C C90B H90D 107.7 . .
C90B C91B C92B 110(2) . .
C90B C91B H91C 109.6 . .
C92B C91B H91C 109.6 . .
C90B C91B H91D 109.6 . .
C92B C91B H91D 109.6 . .
H91C C91B H91D 108.2 . .
C91B C92B C93B 111(2) . .
C91B C92B H92C 109.5 . .
C93B C92B H92C 109.5 . .
C91B C92B H92D 109.5 . .
C93B C92B H92D 109.5 . .
H92C C92B H92D 108.1 . .
C92B C93B C94B 112(2) . .
C92B C93B H93A 109.2 . .
C94B C93B H93A 109.2 . .
C92B C93B H93B 109.2 . .
C94B C93B H93B 109.2 . .
H93A C93B H93B 107.9 . .
C95B C94B C93B 108(2) . .
C95B C94B H94A 110.1 . .
C93B C94B H94A 110.1 . .
C95B C94B H94B 110.1 . .
C93B C94B H94B 110.1 . .
H94A C94B H94B 108.5 . .
C94B C95B C90B 112(2) . .
C94B C95B H95A 109.1 . .
C90B C95B H95A 109.1 . .
C94B C95B H95B 109.1 . .
C90B C95B H95B 109.1 . .
H95A C95B H95B 107.8 . .
C91C C90C C95C 105(2) . .
C91C C90C H90E 110.6 . .
C95C C90C H90E 110.6 . .
C91C C90C H90F 110.6 . .
C95C C90C H90F 110.6 . .
H90E C90C H90F 108.8 . .
C90C C91C C92C 109(2) . .
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 . .
C91C C92C C93C 111(2) . .
C91C C92C H92E 109.4 . .
C93C C92C H92E 109.4 . .
C91C C92C H92F 109.4 . .
C93C C92C H92F 109.4 . .
H92E C92C H92F 108.0 . .
C92C C93C C94C 108(2) . .
C92C C93C H93C 110.1 . .
C94C C93C H93C 110.1 . .
C92C C93C H93D 110.1 . .
C94C C93C H93D 110.1 . .
H93C C93C H93D 108.4 . .
C95C C94C C93C 105(2) . .
C95C C94C H94C 110.8 . .
C93C C94C H94C 110.8 . .
C95C C94C H94D 110.8 . .
C93C C94C H94D 110.8 . .
H94C C94C H94D 108.9 . .
C94C C95C C90C 108(2) . .
C94C C95C H95C 110.1 . .
C90C C95C H95C 110.1 . .
C94C C95C H95D 110.1 . .
C90C C95C H95D 110.1 . .
H95C C95C H95D 108.4 . .
C90D C90D C91D 109(3) 2_655 .
C90D C90D H90G 110.0 2_655 .
C91D C90D H90G 110.0 . .
C90D C90D H90H 110.0 2_655 .
C91D C90D H90H 110.0 . .
H90G C90D H90H 108.4 . .
C92D C91D C90D 108(3) . .
C92D C91D H91G 110.1 . .
C90D C91D H91G 110.1 . .
C92D C91D H91H 110.1 . .
C90D C91D H91H 110.1 . .
H91G C91D H91H 108.5 . .
C91D C92D C92D 105(2) . 2_655
C91D C92D H92G 110.7 . .
C92D C92D H92G 110.7 2_655 .
C91D C92D H92H 110.7 . .
C92D C92D H92H 110.7 2_655 .
H92G C92D H92H 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N101 2.072(5) .
Zn1 N161 2.080(5) 8_566
Zn1 I12A 2.403(6) .
Zn1 I11B 2.488(6) .
Zn1 I11A 2.583(4) .
Zn1 I12B 2.669(9) .
Zn2 N141 2.064(5) .
Zn2 N111 2.069(5) .
Zn2 I21B 2.403(8) .
Zn2 I22A 2.490(4) .
Zn2 I21A 2.596(6) .
Zn2 I22B 2.640(7) .
Zn3 N151 2.059(7) .
Zn3 N121 2.075(5) 3_445
Zn3 I31B 2.352(11) .
Zn3 I32A 2.511(3) .
Zn3 I31A 2.590(3) .
Zn3 I32B 2.670(12) .
N101 C106 1.340(9) .
N101 C102 1.343(8) .
C102 C103 1.375(8) .
C102 H102 0.9500 .
C103 C104 1.382(8) .
C103 H103 0.9500 .
C104 C105 1.374(8) .
C104 C131 1.484(7) .
C105 C106 1.368(9) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C112 1.309(9) .
N111 C116 1.333(8) .
C112 C113 1.388(10) .
C112 H112 0.9500 .
C113 C114 1.374(8) .
C113 H113 0.9500 .
C114 C115 1.388(8) .
C114 C133 1.473(8) .
C115 C116 1.366(9) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C122 1.312(11) .
N121 C126 1.324(10) .
N121 Zn3 2.075(5) 3
C122 C123 1.377(10) .
C122 H122 0.9500 .
C123 C124 1.362(9) .
C123 H123 0.9500 .
C124 C125 1.375(11) .
C124 C135 1.486(8) .
C125 C126 1.383(9) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N136 1.324(7) .
C131 N132 1.336(7) .
N132 C133 1.343(7) .
C133 N134 1.343(7) .
N134 C135 1.329(8) .
C135 N136 1.338(8) .
N141 C142 1.312(14) .
N141 C146 1.313(9) .
C142 C143 1.372(14) .
C142 H142 0.9500 .
C143 C144 1.354(11) .
C143 H143 0.9500 .
C144 C145 1.324(11) .
C144 C171 1.483(9) .
C145 C146 1.375(10) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.307(11) .
N151 C152 1.335(9) .
C152 C153 1.361(13) .
C152 H152 0.9500 .
C153 C154 1.355(10) .
C153 H153 0.9500 .
C154 C155 1.361(10) .
C154 C173 1.471(10) .
C155 C156 1.368(14) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.319(12) .
N161 C162 1.326(10) .
N161 Zn1 2.080(5) 8_465
C162 C163 1.386(8) .
C162 H162 0.9500 .
C163 C164 1.364(10) .
C163 H163 0.9500 .
C164 C165 1.367(11) .
C164 C175 1.490(7) .
C165 C166 1.381(10) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.333(9) .
C171 N176 1.336(7) .
N172 C173 1.336(8) .
C173 N174 1.337(7) .
N174 C175 1.332(9) .
C175 N176 1.340(8) .
C201 C202 1.29(2) .
C201 O206 1.42(3) .
C201 C211 1.48(3) .
C202 O230 1.27(4) .
C202 C203 1.56(3) .
C203 O217 1.29(3) .
C203 C204 1.52(3) .
C204 C205 1.40(3) .
C204 C210 1.41(2) .
C205 C207 1.32(5) .
C205 O206 1.42(4) .
C207 O218 1.30(4) .
C207 C208 1.49(6) .
C208 O220 1.33(4) .
C208 C209 1.43(4) .
C209 C210 1.43(2) .
C209 O222 1.432(19) .
C210 O224 1.15(3) .
C211 C212 1.37(3) .
C211 C216 1.40(3) .
C212 C213 1.43(4) .
C212 H212 0.9500 .
C213 C214 1.40(3) .
C213 H213 0.9500 .
C214 O226 1.24(2) .
C214 C215 1.44(3) .
C215 O228 1.30(3) .
C215 C216 1.39(3) .
C216 H216 0.9500 .
O218 C219 1.25(3) .
C219 H21A 0.9800 .
C219 H21B 0.9800 .
C219 H21C 0.9800 .
O220 C221 1.432(19) .
C221 H22A 0.9800 .
C221 H22B 0.9800 .
C221 H22C 0.9800 .
O226 C227 1.49(2) .
C227 H22J 0.9800 .
C227 H22K 0.9800 .
C227 H22L 0.9800 .
O228 C229 1.454(17) .
C229 H22M 0.9800 .
C229 H22N 0.9800 .
C229 H22O 0.9800 .
O230 C231 1.59(5) .
C231 H23A 0.9800 .
C231 H23B 0.9800 .
C231 H23C 0.9800 .
O222 C223 1.431(19) .
C223 H22D 0.9800 .
C223 H22E 0.9800 .
C223 H22F 0.9800 .
O224 C225 1.41(2) .
C225 H22G 0.9800 .
C225 H22H 0.9800 .
C225 H22I 0.9800 .
C301 C302 1.28(3) .
C301 O306 1.41(3) .
C301 C311 1.49(3) .
C302 O330 1.40(4) .
C302 C303 1.56(3) .
C303 O317 1.28(3) .
C303 C304 1.53(4) .
C304 C305 1.38(3) .
C304 C310 1.42(3) .
C305 C307 1.30(5) .
C305 O306 1.43(4) .
C307 O318 1.31(4) .
C307 C308 1.47(6) .
C308 O320 1.34(4) .
C308 C309 1.45(4) .
C309 C310 1.42(3) .
C309 O322 1.45(2) .
C310 O324 1.12(3) .
C311 C312 1.36(3) .
C311 C316 1.41(3) .
C312 C313 1.46(4) .
C312 H312 0.9500 .
C313 C314 1.42(3) .
C313 H313 0.9500 .
C314 O326 1.24(2) .
C314 C315 1.43(3) .
C315 O328 1.30(2) .
C315 C316 1.39(4) .
C316 H316 0.9500 .
O318 C319 1.27(3) .
C319 H31A 0.9800 .
C319 H31B 0.9800 .
C319 H31C 0.9800 .
O320 C321 1.45(3) .
C321 H32A 0.9800 .
C321 H32B 0.9800 .
C321 H32C 0.9800 .
O326 C327 1.46(2) .
C327 H32J 0.9800 .
C327 H32K 0.9800 .
C327 H32L 0.9800 .
O328 C329 1.49(2) .
C329 H32M 0.9800 .
C329 H32N 0.9800 .
C329 H32O 0.9800 .
O330 C331 1.446(19) .
C331 H33A 0.9800 .
C331 H33B 0.9800 .
C331 H33C 0.9800 .
O322 C323 1.44(2) .
C323 H32D 0.9800 .
C323 H32E 0.9800 .
C323 H32F 0.9800 .
O324 C325 1.41(2) .
C325 H32G 0.9800 .
C325 H32H 0.9800 .
C325 H32I 0.9800 .
C90A C92A 1.521(18) 7_666
C90A C91A 1.521(19) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.528(19) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C90A 1.521(18) 7_666
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C90B C95B 1.518(19) .
C90B C91B 1.52(2) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.536(19) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.536(19) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.543(18) .
C93B H93A 0.9900 .
C93B H93B 0.9900 .
C94B C95B 1.515(19) .
C94B H94A 0.9900 .
C94B H94B 0.9900 .
C95B H95A 0.9900 .
C95B H95B 0.9900 .
C90C C91C 1.52(2) .
C90C C95C 1.55(2) .
C90C H90E 0.9900 .
C90C H90F 0.9900 .
C91C C92C 1.53(2) .
C91C H91E 0.9900 .
C91C H91F 0.9900 .
C92C C93C 1.536(19) .
C92C H92E 0.9900 .
C92C H92F 0.9900 .
C93C C94C 1.55(2) .
C93C H93C 0.9900 .
C93C H93D 0.9900 .
C94C C95C 1.542(19) .
C94C H94C 0.9900 .
C94C H94D 0.9900 .
C95C H95C 0.9900 .
C95C H95D 0.9900 .
C90D C90D 1.54(2) 2_655
C90D C91D 1.54(2) .
C90D H90G 0.9900 .
C90D H90H 0.9900 .
C91D C92D 1.54(2) .
C91D H91G 0.9900 .
C91D H91H 0.9900 .
C92D C92D 1.54(2) 2_655
C92D H92G 0.9900 .
C92D H92H 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
C102 H102 I31A 0.95 3.24 3.886(6) 127.2 3_545
C102 H102 I31B 0.95 3.06 3.759(9) 131.2 3_545
C105 H105 I22B 0.95 3.19 3.706(11) 115.9 4_656
C112 H112 I12A 0.95 3.10 3.919(7) 146.0 4_656
C112 H112 I12B 0.95 2.98 3.800(7) 145.2 4_656
C115 H115 I32A 0.95 3.09 3.886(6) 142.4 3_545
C115 H115 I32B 0.95 3.20 3.925(9) 134.8 3_545
C116 H116 I22A 0.95 3.29 3.853(8) 120.1 .
C116 H116 I22B 0.95 3.15 3.752(9) 123.1 .
C126 H126 I31A 0.95 3.02 3.724(8) 132.0 3
C126 H126 I31B 0.95 2.98 3.619(10) 126.1 3
C145 H145 O228 0.95 2.50 3.42(2) 162.2 2_655
C146 H146 I21A 0.95 3.13 3.780(9) 127.1 .
C146 H146 I21B 0.95 3.29 3.874(13) 121.4 .
C152 H152 I32A 0.95 3.08 3.723(9) 126.1 .
C152 H152 I32B 0.95 3.16 3.799(13) 125.8 .
C152 H152 O326 0.95 2.66 3.409(19) 136.0 5_676
C156 H156 O217 0.95 2.44 3.27(2) 144.7 5_666
C156 H156 O317 0.95 2.29 3.11(3) 144.0 5_666
C162 H162 I11A 0.95 3.18 3.823(7) 126.3 8_465
C162 H162 I11B 0.95 3.26 3.867(8) 123.2 8_465
C166 H166 I12A 0.95 3.15 3.731(9) 121.2 8_465
C166 H166 I12B 0.95 3.10 3.766(8) 128.6 8_465
C216 H216 O230 0.95 2.25 2.76(3) 112.5 .
C221 H22B O222 0.98 2.61 3.20(2) 118.4 .
C225 H22I O217 0.98 2.43 3.08(7) 124.2 .
C227 H22K O220 0.98 2.15 2.96(5) 139.3 2_655
C231 H23C O217 0.98 2.35 2.97(5) 119.9 .
C223 H22E O220 0.98 2.13 2.85(8) 129.5 .
C223 H22F O226 0.98 2.52 3.35(7) 141.7 2_655
C319 H31A I11B 0.98 3.08 3.97(5) 151.6 7_666
C321 H32C O318 0.98 2.16 2.77(8) 119.0 .
C325 H32H O317 0.98 2.18 2.86(6) 124.7 .
C325 H32I O317 0.98 2.45 3.18(8) 131.2 2_655
C331 H33C O322 0.98 2.51 3.47(8) 168.4 2_655
C323 H32E O330 0.98 2.15 2.83(10) 126.0 2_655
C323 H32F O320 0.98 2.02 2.73(11) 128.3 .
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 -0.9(12) . .
Zn1 N101 C102 C103 -174.5(6) . .
N101 C102 C103 C104 -2.5(13) . .
C102 C103 C104 C105 2.8(12) . .
C102 C103 C104 C131 -179.5(7) . .
C103 C104 C105 C106 0.2(13) . .
C131 C104 C105 C106 -177.5(8) . .
C102 N101 C106 C105 4.2(14) . .
Zn1 N101 C106 C105 178.0(7) . .
C104 C105 C106 N101 -3.9(15) . .
C116 N111 C112 C113 -0.8(15) . .
Zn2 N111 C112 C113 -175.5(7) . .
N111 C112 C113 C114 -0.2(15) . .
C112 C113 C114 C115 0.9(13) . .
C112 C113 C114 C133 -179.7(8) . .
C113 C114 C115 C116 -0.6(13) . .
C133 C114 C115 C116 179.9(8) . .
C112 N111 C116 C115 1.2(14) . .
Zn2 N111 C116 C115 175.8(7) . .
C114 C115 C116 N111 -0.4(15) . .
C126 N121 C122 C123 -1.0(17) . .
Zn3 N121 C122 C123 177.3(9) 3 .
N121 C122 C123 C124 -0.8(18) . .
C122 C123 C124 C125 2.3(16) . .
C122 C123 C124 C135 179.4(9) . .
C123 C124 C125 C126 -2.2(16) . .
C135 C124 C125 C126 -179.4(9) . .
C122 N121 C126 C125 1.1(17) . .
Zn3 N121 C126 C125 -177.2(9) 3 .
C124 C125 C126 N121 0.5(18) . .
C105 C104 C131 N136 -8.5(10) . .
C103 C104 C131 N136 173.9(7) . .
C105 C104 C131 N132 173.8(7) . .
C103 C104 C131 N132 -3.9(10) . .
N136 C131 N132 C133 3.1(10) . .
C104 C131 N132 C133 -179.3(6) . .
C131 N132 C133 N134 -3.8(10) . .
C131 N132 C133 C114 177.6(6) . .
C113 C114 C133 N132 174.9(7) . .
C115 C114 C133 N132 -5.6(11) . .
C113 C114 C133 N134 -3.7(11) . .
C115 C114 C133 N134 175.7(7) . .
N132 C133 N134 C135 1.1(10) . .
C114 C133 N134 C135 179.7(6) . .
C133 N134 C135 N136 2.7(10) . .
C133 N134 C135 C124 -174.4(6) . .
C123 C124 C135 N134 -1.7(12) . .
C125 C124 C135 N134 175.3(8) . .
C123 C124 C135 N136 -179.1(8) . .
C125 C124 C135 N136 -2.1(11) . .
N132 C131 N136 C135 0.2(10) . .
C104 C131 N136 C135 -177.4(6) . .
N134 C135 N136 C131 -3.3(10) . .
C124 C135 N136 C131 173.9(6) . .
C146 N141 C142 C143 8(3) . .
Zn2 N141 C142 C143 -174.5(16) . .
N141 C142 C143 C144 -6(3) . .
C142 C143 C144 C145 0(2) . .
C142 C143 C144 C171 -176.3(15) . .
C143 C144 C145 C146 3.2(15) . .
C171 C144 C145 C146 178.8(7) . .
C142 N141 C146 C145 -5.5(15) . .
Zn2 N141 C146 C145 177.5(6) . .
C144 C145 C146 N141 -0.2(13) . .
C156 N151 C152 C153 -5.6(16) . .
Zn3 N151 C152 C153 172.0(9) . .
N151 C152 C153 C154 1.5(17) . .
C152 C153 C154 C155 2.4(16) . .
C152 C153 C154 C173 -179.3(9) . .
C153 C154 C155 C156 -2.1(19) . .
C173 C154 C155 C156 179.7(12) . .
C152 N151 C156 C155 6(2) . .
Zn3 N151 C156 C155 -171.5(12) . .
C154 C155 C156 N151 -2(2) . .
C166 N161 C162 C163 0.0(12) . .
Zn1 N161 C162 C163 -171.0(5) 8_465 .
N161 C162 C163 C164 -0.3(10) . .
C162 C163 C164 C165 0.2(12) . .
C162 C163 C164 C175 179.8(6) . .
C163 C164 C165 C166 0.2(18) . .
C175 C164 C165 C166 -179.4(11) . .
C162 N161 C166 C165 0.4(19) . .
Zn1 N161 C166 C165 171.9(12) 8_465 .
C164 C165 C166 N161 -1(2) . .
C145 C144 C171 N172 160.1(7) . .
C143 C144 C171 N172 -24.3(14) . .
C145 C144 C171 N176 -22.6(10) . .
C143 C144 C171 N176 153.0(12) . .
N176 C171 N172 C173 -1.8(9) . .
C144 C171 N172 C173 175.2(5) . .
C171 N172 C173 N174 -1.1(9) . .
C171 N172 C173 C154 -178.2(5) . .
C153 C154 C173 N172 179.5(8) . .
C155 C154 C173 N172 -2.3(12) . .
C153 C154 C173 N174 2.2(10) . .
C155 C154 C173 N174 -179.6(9) . .
N172 C173 N174 C175 2.6(8) . .
C154 C173 N174 C175 179.7(5) . .
C173 N174 C175 N176 -1.4(8) . .
C173 N174 C175 C164 -177.9(5) . .
C163 C164 C175 N174 170.9(6) . .
C165 C164 C175 N174 -9.5(11) . .
C163 C164 C175 N176 -5.9(9) . .
C165 C164 C175 N176 173.8(9) . .
N172 C171 N176 C175 2.8(9) . .
C144 C171 N176 C175 -174.2(5) . .
N174 C175 N176 C171 -1.0(8) . .
C164 C175 N176 C171 175.4(5) . .
O206 C201 C202 O230 167(2) . .
C211 C201 C202 O230 -10(4) . .
O206 C201 C202 C203 -8(4) . .
C211 C201 C202 C203 175(2) . .
O230 C202 C203 O217 -4(5) . .
C201 C202 C203 O217 170(3) . .
O230 C202 C203 C204 -163(3) . .
C201 C202 C203 C204 12(4) . .
O217 C203 C204 C205 -169(4) . .
C202 C203 C204 C205 -13(4) . .
O217 C203 C204 C210 19(6) . .
C202 C203 C204 C210 175(3) . .
C210 C204 C205 C207 5(6) . .
C203 C204 C205 C207 -167(4) . .
C210 C204 C205 O206 -178(3) . .
C203 C204 C205 O206 10(4) . .
C202 C201 O206 C205 4(4) . .
C211 C201 O206 C205 -178(2) . .
C207 C205 O206 C201 171(4) . .
C204 C205 O206 C201 -6(4) . .
C204 C205 C207 O218 -162(4) . .
O206 C205 C207 O218 22(6) . .
C204 C205 C207 C208 -16(7) . .
O206 C205 C207 C208 168(3) . .
O218 C207 C208 O220 3(6) . .
C205 C207 C208 O220 -145(4) . .
O218 C207 C208 C209 158(4) . .
C205 C207 C208 C209 10(6) . .
O220 C208 C209 C210 161(4) . .
C207 C208 C209 C210 4(6) . .
O220 C208 C209 O222 -38(5) . .
C207 C208 C209 O222 165(4) . .
C205 C204 C210 O224 -162(4) . .
C203 C204 C210 O224 10(6) . .
C205 C204 C210 C209 9(5) . .
C203 C204 C210 C209 -179(3) . .
O222 C209 C210 O224 -4(5) . .
C208 C209 C210 O224 158(4) . .
O222 C209 C210 C204 -176(3) . .
C208 C209 C210 C204 -14(6) . .
C202 C201 C211 C212 154(3) . .
O206 C201 C211 C212 -24(3) . .
C202 C201 C211 C216 -19(4) . .
O206 C201 C211 C216 164(2) . .
C216 C211 C212 C213 -6(5) . .
C201 C211 C212 C213 -178(3) . .
C211 C212 C213 C214 7(5) . .
C212 C213 C214 O226 176(3) . .
C212 C213 C214 C215 -1(4) . .
O226 C214 C215 O228 14(4) . .
C213 C214 C215 O228 -169(3) . .
O226 C214 C215 C216 177(3) . .
C213 C214 C215 C216 -7(4) . .
O228 C215 C216 C211 168(3) . .
C214 C215 C216 C211 8(4) . .
C212 C211 C216 C215 -2(5) . .
C201 C211 C216 C215 171(3) . .
C205 C207 O218 C219 -123(7) . .
C208 C207 O218 C219 91(8) . .
C209 C208 O220 C221 90(5) . .
C207 C208 O220 C221 -115(5) . .
C213 C214 O226 C227 -6(4) . .
C215 C214 O226 C227 170(3) . .
C216 C215 O228 C229 33(6) . .
C214 C215 O228 C229 -165(4) . .
C201 C202 O230 C231 115(3) . .
C203 C202 O230 C231 -70(3) . .
C210 C209 O222 C223 -117(5) . .
C208 C209 O222 C223 79(5) . .
C204 C210 O224 C225 -86(6) . .
C209 C210 O224 C225 104(6) . .
O306 C301 C302 O330 157(3) . .
C311 C301 C302 O330 -35(6) . .
O306 C301 C302 C303 14(6) . .
C311 C301 C302 C303 -178(3) . .
C301 C302 C303 O317 176(4) . .
O330 C302 C303 O317 25(6) . .
C301 C302 C303 C304 4(7) . .
O330 C302 C303 C304 -146(4) . .
O317 C303 C304 C305 167(6) . .
C302 C303 C304 C305 -22(7) . .
O317 C303 C304 C310 16(8) . .
C302 C303 C304 C310 -173(4) . .
C310 C304 C305 C307 -17(11) . .
C303 C304 C305 C307 -167(7) . .
C310 C304 C305 O306 171(5) . .
C303 C304 C305 O306 21(9) . .
C302 C301 O306 C305 -17(7) . .
C311 C301 O306 C305 174(4) . .
C307 C305 O306 C301 -175(5) . .
C304 C305 O306 C301 -2(9) . .
C304 C305 C307 O318 -179(5) . .
O306 C305 C307 O318 -7(10) . .
C304 C305 C307 C308 15(11) . .
O306 C305 C307 C308 -172(5) . .
C305 C307 C308 O320 -179(7) . .
O318 C307 C308 O320 16(11) . .
C305 C307 C308 C309 -19(10) . .
O318 C307 C308 C309 176(5) . .
O320 C308 C309 C310 -170(6) . .
C307 C308 C309 C310 28(9) . .
O320 C308 C309 O322 -24(10) . .
C307 C308 C309 O322 175(7) . .
O322 C309 C310 O324 25(8) . .
C308 C309 C310 O324 174(6) . .
O322 C309 C310 C304 -178(5) . .
C308 C309 C310 C304 -29(8) . .
C305 C304 C310 O324 178(6) . .
C303 C304 C310 O324 -32(8) . .
C305 C304 C310 C309 22(8) . .
C303 C304 C310 C309 171(5) . .
C302 C301 C311 C312 19(5) . .
O306 C301 C311 C312 -173(3) . .
C302 C301 C311 C316 -158(4) . .
O306 C301 C311 C316 10(4) . .
C316 C311 C312 C313 -14(5) . .
C301 C311 C312 C313 169(2) . .
C311 C312 C313 C314 13(4) . .
C312 C313 C314 O326 -165(2) . .
C312 C313 C314 C315 -19(4) . .
O326 C314 C315 O328 -23(4) . .
C313 C314 C315 O328 -168(2) . .
O326 C314 C315 C316 171(3) . .
C313 C314 C315 C316 26(4) . .
O328 C315 C316 C311 168(3) . .
C314 C315 C316 C311 -25(6) . .
C312 C311 C316 C315 20(6) . .
C301 C311 C316 C315 -163(3) . .
C305 C307 O318 C319 -74(9) . .
C308 C307 O318 C319 91(8) . .
C309 C308 O320 C321 164(5) . .
C307 C308 O320 C321 -37(10) . .
C313 C314 O326 C327 -38(4) . .
C315 C314 O326 C327 175(2) . .
C316 C315 O328 C329 25(5) . .
C314 C315 O328 C329 -142(3) . .
C301 C302 O330 C331 94(6) . .
C303 C302 O330 C331 -119(5) . .
C310 C309 O322 C323 108(12) . .
C308 C309 O322 C323 -42(14) . .
C309 C310 O324 C325 -116(11) . .
C304 C310 O324 C325 89(14) . .
C92A C90A C91A C92A 52(4) 7_666 .
C90A C91A C92A C90A -52(4) . 7_666
C95B C90B C91B C92B -62(6) . .
C90B C91B C92B C93B 23(5) . .
C91B C92B C93B C94B 39(4) . .
C92B C93B C94B C95B -68(4) . .
C93B C94B C95B C90B 29(6) . .
C91B C90B C95B C94B 33(7) . .
C95C C90C C91C C92C 10(4) . .
C90C C91C C92C C93C -67(4) . .
C91C C92C C93C C94C 49(5) . .
C92C C93C C94C C95C 19(5) . .
C93C C94C C95C C90C -77(4) . .
C91C C90C C95C C94C 59(4) . .
C90D C90D C91D C92D 62(5) 2_655 .
C90D C91D C92D C92D -68(4) . 2_655
