#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:39:03 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545859.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_1545859
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            'C73.5 H78.76 I6 N12 Zn3'
_chemical_formula_weight         2087.75
_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                 101.956(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.0725(6)
_cell_length_b                   14.8911(3)
_cell_length_c                   30.9658(6)
_cell_measurement_reflns_used    22504
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1570
_cell_measurement_theta_min      4.2440
_cell_volume                     15821.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection
'CrysAlisPro 1.171.37.35 (Agilent Tech., 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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  0.0279
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.785
_diffrn_reflns_theta_min         4.275
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.811
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.162
_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            black
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       block
_exptl_crystal_F_000             8094
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         16450
_refine_ls_number_restraints     717
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+37.9066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15108
_reflns_number_total             16450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            de5035.cif
_cod_data_source_block           guaiazulene
_cod_original_formula_sum        'C73.50 H78.76 I6 N12 Zn3'
_cod_database_code               1545859
_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   0.117
_shelx_estimated_absorpt_t_max   0.383
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 0.87485(2) -0.09876(4) 0.93895(2) 0.04986(14) Uani 1 1 d . . . . .
I11A I 0.85002(17) -0.0868(4) 1.01155(16) 0.101(2) Uani 0.299(15) 1 d . . P A 1
I12A I 0.89145(12) -0.2394(2) 0.9067(2) 0.104(2) Uani 0.299(15) 1 d . . P A 1
I11B I 0.85188(5) -0.08888(13) 1.01026(4) 0.0613(5) Uani 0.701(15) 1 d . . P A
2
I12B I 0.89084(4) -0.24265(10) 0.89993(8) 0.0637(4) Uani 0.701(15) 1 d . . P A
2
Zn2 Zn 0.57771(2) -0.12044(3) 0.59766(2) 0.04544(13) Uani 1 1 d . . . . .
I21A I 0.52207(17) -0.1522(5) 0.63138(15) 0.0614(9) Uani 0.382(16) 1 d . . P B
1
I22A I 0.61457(12) -0.2362(2) 0.5581(2) 0.0838(13) Uani 0.382(16) 1 d . . P B 1
I21B I 0.51831(8) -0.1396(2) 0.63402(8) 0.0535(5) Uani 0.618(16) 1 d . . P B 2
I22B I 0.61317(3) -0.23869(11) 0.56412(8) 0.0473(5) Uani 0.618(16) 1 d . . P B
2
Zn3A Zn 0.67354(12) 0.3543(3) 0.27329(15) 0.0386(5) Uani 0.620(9) 1 d . . P C 1
I31A I 0.62883(4) 0.33336(12) 0.19820(6) 0.0541(3) Uani 0.620(9) 1 d . . P C 1
I32A I 0.73540(5) 0.26495(11) 0.29640(4) 0.0477(3) Uani 0.620(9) 1 d . . P C 1
Zn3B Zn 0.6773(3) 0.3543(6) 0.2814(3) 0.0607(17) Uani 0.380(9) 1 d . . P C 2
I31B I 0.63378(17) 0.3201(3) 0.20691(17) 0.0924(10) Uani 0.380(9) 1 d . . P C 2
I32B I 0.74287(18) 0.2732(3) 0.3084(3) 0.0886(12) Uani 0.380(9) 1 d . . P C 2
N101 N 0.83405(10) -0.0313(2) 0.89221(11) 0.0440(7) Uani 1 1 d . . . . .
C102 C 0.82547(13) 0.0545(3) 0.89927(13) 0.0521(10) Uani 1 1 d . . . . .
H102 H 0.8399 0.0840 0.9247 0.062 Uiso 1 1 calc R U . . .
C103 C 0.79680(13) 0.1019(3) 0.87150(13) 0.0481(9) Uani 1 1 d . . . . .
H103 H 0.7920 0.1631 0.8772 0.058 Uiso 1 1 calc R U . . .
C104 C 0.77491(11) 0.0580(2) 0.83486(11) 0.0383(7) Uani 1 1 d . . . . .
C105 C 0.78422(12) -0.0304(3) 0.82709(13) 0.0454(8) Uani 1 1 d . . . . .
H105 H 0.7703 -0.0616 0.8019 0.055 Uiso 1 1 calc R U . . .
C106 C 0.81388(12) -0.0724(3) 0.85635(14) 0.0472(9) Uani 1 1 d . . . . .
H106 H 0.8202 -0.1327 0.8508 0.057 Uiso 1 1 calc R U . . .
N111 N 0.61841(11) -0.0515(2) 0.64436(11) 0.0467(8) Uani 1 1 d . . . . .
C112 C 0.61025(19) 0.0322(3) 0.6538(2) 0.084(2) Uani 1 1 d . . . . .
H112 H 0.5875 0.0595 0.6369 0.100 Uiso 1 1 calc R U . . .
C113 C 0.63329(17) 0.0818(3) 0.68688(19) 0.0732(18) Uani 1 1 d . . . . .
H113 H 0.6267 0.1419 0.6924 0.088 Uiso 1 1 calc R U . . .
C114 C 0.66623(11) 0.0420(2) 0.71194(11) 0.0372(7) Uani 1 1 d . . . . .
C115 C 0.67454(11) -0.0458(2) 0.70263(12) 0.0390(7) Uani 1 1 d . . . . .
H115 H 0.6967 -0.0752 0.7196 0.047 Uiso 1 1 calc R U . . .
C116 C 0.65014(11) -0.0906(2) 0.66822(12) 0.0412(8) Uani 1 1 d . . . . .
H116 H 0.6562 -0.1505 0.6615 0.049 Uiso 1 1 calc R U . . .
N121 N 0.68623(11) 0.5080(2) 0.78096(13) 0.0477(7) Uani 1 1 d . . . . .
C122 C 0.66065(15) 0.4520(3) 0.75685(18) 0.0575(11) Uani 1 1 d . . . . .
H122 H 0.6378 0.4763 0.7388 0.069 Uiso 1 1 calc R U . . .
C123 C 0.66605(14) 0.3606(3) 0.75709(17) 0.0563(11) Uani 1 1 d . . . . .
H123 H 0.6476 0.3231 0.7388 0.068 Uiso 1 1 calc R U . . .
C124 C 0.69859(11) 0.3237(2) 0.78416(13) 0.0408(7) Uani 1 1 d . . . . .
C125 C 0.72465(13) 0.3816(3) 0.80989(15) 0.0491(9) Uani 1 1 d . . . . .
H125 H 0.7472 0.3591 0.8292 0.059 Uiso 1 1 calc R U . . .
C126 C 0.71721(14) 0.4732(3) 0.80695(16) 0.0529(10) Uani 1 1 d . . . . .
H126 H 0.7353 0.5127 0.8245 0.063 Uiso 1 1 calc R U . . .
C131 C 0.74251(10) 0.1034(2) 0.80474(11) 0.0363(7) Uani 1 1 d . . . . .
N132 N 0.72174(9) 0.05302(18) 0.77240(9) 0.0346(6) Uani 1 1 d . . . . .
C133 C 0.69094(10) 0.0942(2) 0.74772(11) 0.0343(6) Uani 1 1 d . . . . .
N134 N 0.68096(9) 0.17967(19) 0.75219(10) 0.0369(6) Uani 1 1 d . . . . .
C135 C 0.70558(10) 0.2255(2) 0.78320(12) 0.0364(7) Uani 1 1 d . . . . .
N136 N 0.73600(9) 0.1905(2) 0.81132(10) 0.0382(6) Uani 1 1 d . . . . .
N141 N 0.56489(10) -0.0155(2) 0.55245(10) 0.0437(7) Uani 1 1 d . . . . .
C142 C 0.53410(12) 0.0379(3) 0.54962(12) 0.0440(8) Uani 1 1 d . . . . .
H142 H 0.5153 0.0240 0.5666 0.053 Uiso 1 1 calc R U . . .
C143 C 0.52846(11) 0.1130(3) 0.52287(12) 0.0425(8) Uani 1 1 d . . . . .
H143 H 0.5066 0.1509 0.5223 0.051 Uiso 1 1 calc R U . . .
C144 C 0.55492(10) 0.1323(2) 0.49702(10) 0.0353(7) Uani 1 1 d . . . . .
C145 C 0.58652(13) 0.0764(3) 0.49889(17) 0.0542(10) Uani 1 1 d . . . . .
H145 H 0.6052 0.0873 0.4812 0.065 Uiso 1 1 calc R U . . .
C146 C 0.59021(14) 0.0038(3) 0.52741(19) 0.0623(12) Uani 1 1 d . . . . .
H146 H 0.6122 -0.0344 0.5291 0.075 Uiso 1 1 calc R U . . .
N151 N 0.64141(10) 0.3376(2) 0.32283(11) 0.0437(7) Uani 1 1 d . . . . .
C152 C 0.60707(14) 0.3803(3) 0.31823(15) 0.0521(9) Uani 1 1 d . . . . .
H152 H 0.5995 0.4205 0.2942 0.062 Uiso 1 1 calc R U . . .
C153 C 0.58229(12) 0.3677(3) 0.34718(13) 0.0484(9) Uani 1 1 d . . . . .
H153 H 0.5582 0.3990 0.3431 0.058 Uiso 1 1 calc R U . . .
C154 C 0.59327(11) 0.3084(2) 0.38236(11) 0.0380(7) Uani 1 1 d . . . . .
C155 C 0.62852(12) 0.2637(3) 0.38698(13) 0.0457(8) Uani 1 1 d . . . . .
H155 H 0.6366 0.2220 0.4103 0.055 Uiso 1 1 calc R U . . .
C156 C 0.65168(12) 0.2809(3) 0.35696(15) 0.0477(9) Uani 1 1 d . . . . .
H156 H 0.6761 0.2512 0.3606 0.057 Uiso 1 1 calc R U . . .
N161 N 0.42303(10) 0.5158(3) 0.44394(11) 0.0502(8) Uani 1 1 d . . . . .
C162 C 0.43635(11) 0.4644(3) 0.47877(13) 0.0442(8) Uani 1 1 d . . . . .
H162 H 0.4242 0.4674 0.5034 0.053 Uiso 1 1 calc R U . . .
C163 C 0.46734(11) 0.4065(3) 0.48030(13) 0.0429(8) Uani 1 1 d . . . . .
H163 H 0.4762 0.3701 0.5056 0.051 Uiso 1 1 calc R U . . .
C164 C 0.48536(10) 0.4021(3) 0.44491(12) 0.0398(7) Uani 1 1 d . . . . .
C165 C 0.4714(2) 0.4555(5) 0.40886(18) 0.088(2) Uani 1 1 d . . . . .
H165 H 0.4828 0.4536 0.3836 0.105 Uiso 1 1 calc R U . . .
C166 C 0.4406(2) 0.5119(6) 0.41027(19) 0.098(3) Uani 1 1 d . . . . .
H166 H 0.4316 0.5501 0.3857 0.117 Uiso 1 1 calc R U . . .
C171 C 0.55061(9) 0.2133(2) 0.46851(10) 0.0337(6) Uani 1 1 d . . . . .
N172 N 0.57455(8) 0.2221(2) 0.44040(9) 0.0353(6) Uani 1 1 d . . . . .
C173 C 0.56766(10) 0.2936(2) 0.41410(11) 0.0359(7) Uani 1 1 d . . . . .
N174 N 0.53931(9) 0.3537(2) 0.41392(10) 0.0381(6) Uani 1 1 d . . . . .
C175 C 0.51770(10) 0.3391(2) 0.44391(11) 0.0357(7) Uani 1 1 d . . . . .
N176 N 0.52231(8) 0.2713(2) 0.47287(9) 0.0354(6) Uani 1 1 d . . . . .
C401 C 0.3117(2) -0.0259(5) 0.6104(2) 0.0814(17) Uani 1 1 d . . . . .
C402 C 0.3172(2) -0.0624(4) 0.6515(2) 0.0795(16) Uani 1 1 d . . . . .
H402 H 0.2942 -0.0871 0.6584 0.095 Uiso 1 1 calc R U . . .
C403 C 0.3499(2) -0.0705(4) 0.6855(2) 0.0728(15) Uani 1 1 d . . . . .
H403 H 0.3448 -0.0977 0.7115 0.087 Uiso 1 1 calc R U . . .
C404 C 0.3875(2) -0.0472(4) 0.6885(2) 0.0801(17) Uani 1 1 d . . . . .
C405 C 0.4032(2) -0.0056(5) 0.6544(2) 0.0852(17) Uani 1 1 d . . . . .
H405 H 0.4307 0.0020 0.6599 0.102 Uiso 1 1 calc R U . . .
C406 C 0.3820(2) 0.0254(5) 0.6132(2) 0.0832(17) Uani 1 1 d . . . . .
C407 C 0.3406(2) 0.0179(4) 0.5934(2) 0.0791(16) Uani 1 1 d . . . . .
C408 C 0.3342(3) 0.0596(6) 0.5521(3) 0.101(2) Uani 1 1 d . . . . .
H408 H 0.3101 0.0634 0.5314 0.121 Uiso 1 1 calc R U . . .
C409 C 0.3702(3) 0.0949(6) 0.5470(3) 0.106(3) Uani 1 1 d . . . . .
H409 H 0.3739 0.1299 0.5225 0.127 Uiso 1 1 calc R U . . .
C410 C 0.4000(3) 0.0714(6) 0.5829(3) 0.102(2) Uani 1 1 d . . . . .
C411 C 0.2708(2) -0.0330(7) 0.5804(3) 0.108(3) Uani 1 1 d . . . . .
H41A H 0.2710 -0.0042 0.5520 0.162 Uiso 1 1 calc R U . . .
H41B H 0.2637 -0.0964 0.5756 0.162 Uiso 1 1 calc R U . . .
H41C H 0.2518 -0.0029 0.5946 0.162 Uiso 1 1 calc R U . . .
C412 C 0.4168(3) -0.0688(5) 0.7308(2) 0.094(2) Uani 1 1 d . . . . .
H412 H 0.4019 -0.0843 0.7541 0.112 Uiso 1 1 calc R U . . .
C413 C 0.4439(5) 0.0135(9) 0.7477(4) 0.204(8) Uani 1 1 d . . . . .
H41D H 0.4279 0.0656 0.7515 0.306 Uiso 1 1 calc R U . . .
H41E H 0.4610 -0.0017 0.7760 0.306 Uiso 1 1 calc R U . . .
H41F H 0.4599 0.0278 0.7261 0.306 Uiso 1 1 calc R U . . .
C414 C 0.4421(3) -0.1484(6) 0.7251(3) 0.104(2) Uani 1 1 d . . . . .
H41G H 0.4604 -0.1602 0.7530 0.156 Uiso 1 1 calc R U . . .
H41H H 0.4256 -0.2013 0.7167 0.156 Uiso 1 1 calc R U . . .
H41I H 0.4565 -0.1352 0.7020 0.156 Uiso 1 1 calc R U . . .
C415 C 0.4426(3) 0.0939(10) 0.5869(5) 0.158(5) Uani 1 1 d . . . . .
H41J H 0.4576 0.0703 0.6149 0.236 Uiso 1 1 calc R U . . .
H41K H 0.4521 0.0666 0.5623 0.236 Uiso 1 1 calc R U . . .
H41L H 0.4458 0.1592 0.5861 0.236 Uiso 1 1 calc R U . . .
C501 C 0.777(3) 0.539(7) 0.444(3) 0.88(8) Uani 0.186(6) 1 d D U P D -2
C502 C 0.741(4) 0.585(7) 0.415(3) 0.88(8) Uani 0.186(6) 1 d D U P D -2
H502 H 0.7452 0.6426 0.4036 1.060 Uiso 0.186(6) 1 calc R U P D -2
C503 C 0.704(3) 0.549(7) 0.403(3) 0.89(8) Uani 0.186(6) 1 d D U P D -2
H503 H 0.6862 0.5874 0.3853 1.064 Uiso 0.186(6) 1 calc R U P D -2
C504 C 0.688(3) 0.468(8) 0.413(2) 0.89(8) Uani 0.186(6) 1 d D U P D -2
C505 C 0.709(3) 0.396(7) 0.440(2) 0.89(8) Uani 0.186(6) 1 d D U P D -2
H505 H 0.6931 0.3452 0.4434 1.071 Uiso 0.186(6) 1 calc R U P D -2
C506 C 0.749(3) 0.388(6) 0.463(2) 0.88(8) Uani 0.186(6) 1 d D U P D -2
C507 C 0.781(3) 0.457(7) 0.464(2) 0.87(8) Uani 0.186(6) 1 d D U P D -2
C508 C 0.811(3) 0.418(9) 0.488(3) 0.86(8) Uani 0.186(6) 1 d D U P D -2
H508 H 0.8363 0.4430 0.4960 1.035 Uiso 0.186(6) 1 calc R U P D -2
C509 C 0.799(4) 0.330(8) 0.502(4) 0.86(8) Uani 0.186(6) 1 d D U P D -2
H509 H 0.8176 0.2920 0.5203 1.030 Uiso 0.186(6) 1 calc R U P D -2
C510 C 0.764(4) 0.308(7) 0.489(3) 0.87(8) Uani 0.186(6) 1 d D U P D -2
C511 C 0.811(4) 0.599(9) 0.448(4) 0.89(9) Uani 0.186(6) 1 d D U P D -2
H51A H 0.8034 0.6543 0.4312 1.342 Uiso 0.186(6) 1 calc R U P D -2
H51B H 0.8210 0.6132 0.4789 1.342 Uiso 0.186(6) 1 calc R U P D -2
H51C H 0.8316 0.5688 0.4359 1.342 Uiso 0.186(6) 1 calc R U P D -2
C512 C 0.645(3) 0.455(10) 0.394(3) 0.89(8) Uani 0.186(6) 1 d D U P D -2
H512 H 0.6400 0.4177 0.3660 1.069 Uiso 0.186(6) 1 calc R U P D -2
C513 C 0.627(4) 0.41(2) 0.431(6) 0.90(10) Uani 0.186(6) 1 d D U P D -2
H51D H 0.5994 0.3995 0.4208 1.350 Uiso 0.186(6) 1 calc R U P D -2
H51E H 0.6405 0.3526 0.4398 1.350 Uiso 0.186(6) 1 calc R U P D -2
H51F H 0.6314 0.4501 0.4570 1.350 Uiso 0.186(6) 1 calc R U P D -2
C514 C 0.623(4) 0.552(12) 0.387(12) 0.87(9) Uani 0.186(6) 1 d D U P D -2
H51G H 0.5952 0.5429 0.3741 1.304 Uiso 0.186(6) 1 calc R U P D -2
H51H H 0.6260 0.5823 0.4152 1.304 Uiso 0.186(6) 1 calc R U P D -2
H51I H 0.6346 0.5884 0.3665 1.304 Uiso 0.186(6) 1 calc R U P D -2
C515 C 0.738(5) 0.222(8) 0.494(5) 0.87(9) Uani 0.186(6) 1 d D U P D -2
H51J H 0.7111 0.2326 0.4782 1.303 Uiso 0.186(6) 1 calc R U P D -2
H51K H 0.7485 0.1689 0.4827 1.303 Uiso 0.186(6) 1 calc R U P D -2
H51L H 0.7378 0.2133 0.5257 1.303 Uiso 0.186(6) 1 calc R U P D -2
C601 C 0.4815(10) 0.535(3) 0.7712(16) 0.069(12) Uani 0.278(10) 1 d D U P E -1
C602 C 0.4495(14) 0.492(4) 0.792(2) 0.072(12) Uani 0.278(10) 1 d D U P E -1
H602 H 0.4318 0.5312 0.8016 0.086 Uiso 0.278(10) 1 calc R U P E -1
C603 C 0.4445(10) 0.401(2) 0.7970(12) 0.064(7) Uani 0.278(10) 1 d D U P E -1
H603 H 0.4274 0.3872 0.8162 0.077 Uiso 0.278(10) 1 calc R U P E -1
C604 C 0.4593(8) 0.3254(19) 0.7800(11) 0.067(7) Uani 0.278(10) 1 d D U P E -1
C605 C 0.4894(7) 0.3228(16) 0.7541(9) 0.074(7) Uani 0.278(10) 1 d D U P E -1
H605 H 0.4949 0.2652 0.7436 0.089 Uiso 0.278(10) 1 calc R U P E -1
C606 C 0.5121(9) 0.3959(15) 0.7421(8) 0.067(6) Uani 0.278(10) 1 d D U P E -1
C607 C 0.5057(11) 0.4962(17) 0.7465(17) 0.064(10) Uani 0.278(10) 1 d D U P E -1
C608 C 0.5310(18) 0.531(4) 0.727(2) 0.072(12) Uani 0.278(10) 1 d D U P E -1
H608 H 0.5347 0.5938 0.7237 0.087 Uiso 0.278(10) 1 calc R U P E -1
C609 C 0.5533(17) 0.460(4) 0.7115(15) 0.085(12) Uani 0.278(10) 1 d D U P E -1
H609 H 0.5740 0.4732 0.6970 0.102 Uiso 0.278(10) 1 calc R U P E -1
C610 C 0.5436(11) 0.381(3) 0.7182(10) 0.080(9) Uani 0.278(10) 1 d D U P E -1
C611 C 0.4807(13) 0.6332(18) 0.7748(19) 0.076(9) Uani 0.278(10) 1 d D U P E -1
H61A H 0.4623 0.6506 0.7933 0.114 Uiso 0.278(10) 1 calc R U P E -1
H61B H 0.5068 0.6551 0.7883 0.114 Uiso 0.278(10) 1 calc R U P E -1
H61C H 0.4724 0.6594 0.7454 0.114 Uiso 0.278(10) 1 calc R U P E -1
C612 C 0.4411(9) 0.2339(18) 0.7885(11) 0.081(9) Uani 0.278(10) 1 d D U P E -1
H612 H 0.4284 0.2013 0.7611 0.098 Uiso 0.278(10) 1 calc R U P E -1
C613 C 0.4124(14) 0.262(4) 0.819(2) 0.33(4) Uani 0.278(10) 1 d D U P E -1
H61D H 0.3990 0.2081 0.8267 0.496 Uiso 0.278(10) 1 calc R U P E -1
H61E H 0.4271 0.2897 0.8459 0.496 Uiso 0.278(10) 1 calc R U P E -1
H61F H 0.3932 0.3043 0.8032 0.496 Uiso 0.278(10) 1 calc R U P E -1
C614 C 0.4737(8) 0.1746(19) 0.8222(13) 0.104(10) Uani 0.278(10) 1 d D U P E -1
H61G H 0.4624 0.1166 0.8278 0.156 Uiso 0.278(10) 1 calc R U P E -1
H61H H 0.4964 0.1646 0.8089 0.156 Uiso 0.278(10) 1 calc R U P E -1
H61I H 0.4818 0.2070 0.8502 0.156 Uiso 0.278(10) 1 calc R U P E -1
C615 C 0.5583(9) 0.283(3) 0.7082(13) 0.099(13) Uani 0.278(10) 1 d D U P E -1
H61J H 0.5424 0.2375 0.7191 0.148 Uiso 0.278(10) 1 calc R U P E -1
H61K H 0.5558 0.2755 0.6763 0.148 Uiso 0.278(10) 1 calc R U P E -1
H61L H 0.5857 0.2756 0.7229 0.148 Uiso 0.278(10) 1 calc R U P E -1
C701 C 0.4952(19) 0.560(2) 0.757(2) 0.090(16) Uani 0.222(10) 1 d D U P E -2
C702 C 0.528(2) 0.558(3) 0.731(2) 0.075(16) Uani 0.222(10) 1 d D U P E -2
H702 H 0.5428 0.6108 0.7302 0.090 Uiso 0.222(10) 1 calc R U P E -2
C703 C 0.5379(15) 0.484(3) 0.708(2) 0.068(12) Uani 0.222(10) 1 d D U P E -2
H703 H 0.5563 0.4976 0.6903 0.081 Uiso 0.222(10) 1 calc R U P E -2
C704 C 0.5261(13) 0.395(2) 0.7062(14) 0.093(10) Uani 0.222(10) 1 d D U P E -2
C705 C 0.4989(13) 0.354(2) 0.7299(14) 0.102(11) Uani 0.222(10) 1 d D U P E -2
H705 H 0.4957 0.2913 0.7255 0.123 Uiso 0.222(10) 1 calc R U P E -2
C706 C 0.4759(14) 0.392(2) 0.7591(17) 0.117(15) Uani 0.222(10) 1 d D U P E -2
C707 C 0.4730(15) 0.492(2) 0.7695(18) 0.101(14) Uani 0.222(10) 1 d D U P E -2
C708 C 0.449(3) 0.492(4) 0.795(4) 0.101(18) Uani 0.222(10) 1 d D U P E -2
H708 H 0.4415 0.5429 0.8097 0.121 Uiso 0.222(10) 1 calc R U P E -2
C709 C 0.4328(16) 0.402(4) 0.797(2) 0.116(18) Uani 0.222(10) 1 d D U P E -2
H709 H 0.4117 0.3906 0.8108 0.139 Uiso 0.222(10) 1 calc R U P E -2
C710 C 0.4485(15) 0.339(4) 0.779(2) 0.117(18) Uani 0.222(10) 1 d D U P E -2
C711 C 0.489(2) 0.653(2) 0.769(3) 0.11(3) Uani 0.222(10) 1 d D U P E -2
H71A H 0.5068 0.6929 0.7576 0.163 Uiso 0.222(10) 1 calc R U P E -2
H71B H 0.4620 0.6709 0.7565 0.163 Uiso 0.222(10) 1 calc R U P E -2
H71C H 0.4938 0.6583 0.8013 0.163 Uiso 0.222(10) 1 calc R U P E -2
C712 C 0.5434(11) 0.334(2) 0.6750(12) 0.117(12) Uani 0.222(10) 1 d D U P E -2
H712 H 0.5693 0.3560 0.6705 0.140 Uiso 0.222(10) 1 calc R U P E -2
C713 C 0.5118(14) 0.329(3) 0.6305(12) 0.126(15) Uani 0.222(10) 1 d D U P E -2
H71D H 0.5214 0.2911 0.6093 0.188 Uiso 0.222(10) 1 calc R U P E -2
H71E H 0.4876 0.3043 0.6363 0.188 Uiso 0.222(10) 1 calc R U P E -2
H71F H 0.5068 0.3900 0.6181 0.188 Uiso 0.222(10) 1 calc R U P E -2
C714 C 0.5447(17) 0.232(3) 0.6929(19) 0.15(2) Uani 0.222(10) 1 d D U P E -2
H71G H 0.5557 0.1926 0.6731 0.226 Uiso 0.222(10) 1 calc R U P E -2
H71H H 0.5610 0.2287 0.7227 0.226 Uiso 0.222(10) 1 calc R U P E -2
H71I H 0.5183 0.2117 0.6937 0.226 Uiso 0.222(10) 1 calc R U P E -2
C715 C 0.4326(17) 0.242(3) 0.760(2) 0.22(3) Uani 0.222(10) 1 d D U P E -2
H71J H 0.4529 0.2108 0.7480 0.333 Uiso 0.222(10) 1 calc R U P E -2
H71K H 0.4256 0.2060 0.7835 0.333 Uiso 0.222(10) 1 calc R U P E -2
H71L H 0.4095 0.2497 0.7360 0.333 Uiso 0.222(10) 1 calc R U P E -2
C90A C 0.7805(3) 0.2948(9) 0.4409(4) 0.122(4) Uani 0.814(6) 1 d D U P D 1
H90A H 0.7819 0.2758 0.4107 0.147 Uiso 0.814(6) 1 calc R U P D 1
H90B H 0.7880 0.2429 0.4609 0.147 Uiso 0.814(6) 1 calc R U P D 1
C91A C 0.7410(2) 0.3210(8) 0.4418(3) 0.102(3) Uani 0.814(6) 1 d D U P D 1
H91A H 0.7388 0.3322 0.4727 0.123 Uiso 0.814(6) 1 calc R U P D 1
H91B H 0.7230 0.2713 0.4301 0.123 Uiso 0.814(6) 1 calc R U P D 1
C92A C 0.7291(3) 0.4043(6) 0.4147(3) 0.093(3) Uani 0.814(6) 1 d D U P D 1
H92A H 0.7289 0.3911 0.3833 0.111 Uiso 0.814(6) 1 calc R U P D 1
H92B H 0.7024 0.4215 0.4171 0.111 Uiso 0.814(6) 1 calc R U P D 1
C93A C 0.7557(3) 0.4801(8) 0.4293(4) 0.118(4) Uani 0.814(6) 1 d D U P D 1
H93A H 0.7551 0.4960 0.4602 0.141 Uiso 0.814(6) 1 calc R U P D 1
H93B H 0.7473 0.5331 0.4105 0.141 Uiso 0.814(6) 1 calc R U P D 1
C94A C 0.7961(4) 0.4538(10) 0.4260(5) 0.145(5) Uani 0.814(6) 1 d D U P D 1
H94A H 0.8142 0.5045 0.4355 0.175 Uiso 0.814(6) 1 calc R U P D 1
H94B H 0.7968 0.4393 0.3950 0.175 Uiso 0.814(6) 1 calc R U P D 1
C95A C 0.8092(3) 0.3720(10) 0.4553(6) 0.161(7) Uani 0.814(6) 1 d D U P D 1
H95A H 0.8099 0.3874 0.4866 0.193 Uiso 0.814(6) 1 calc R U P D 1
H95B H 0.8357 0.3537 0.4525 0.193 Uiso 0.814(6) 1 calc R U P D 1
C90B C 0.6138(8) 0.6562(18) 0.4246(7) 0.322(14) Uani 0.814(6) 1 d D U P D 1
H90C H 0.6250 0.6323 0.4544 0.387 Uiso 0.814(6) 1 calc R U P D 1
H90D H 0.6089 0.7215 0.4259 0.387 Uiso 0.814(6) 1 calc R U P D 1
C91B C 0.5773(8) 0.6014(15) 0.3995(6) 0.295(13) Uani 0.814(6) 1 d D U P D 1
H91C H 0.5813 0.5361 0.4047 0.354 Uiso 0.814(6) 1 calc R U P D 1
H91D H 0.5534 0.6200 0.4093 0.354 Uiso 0.814(6) 1 calc R U P D 1
C92B C 0.5745(8) 0.6233(12) 0.3519(5) 0.250(11) Uani 0.814(6) 1 d D U P D 1
H92C H 0.5469 0.6184 0.3364 0.301 Uiso 0.814(6) 1 calc R U P D 1
H92D H 0.5895 0.5783 0.3389 0.301 Uiso 0.814(6) 1 calc R U P D 1
C93B C 0.5899(9) 0.7206(15) 0.3436(10) 0.329(14) Uani 0.814(6) 1 d D U P D 1
H93C H 0.5775 0.7667 0.3591 0.395 Uiso 0.814(6) 1 calc R U P D 1
H93D H 0.5843 0.7348 0.3116 0.395 Uiso 0.814(6) 1 calc R U P D 1
C94B C 0.6359(8) 0.7174(14) 0.3627(9) 0.266(12) Uani 0.814(6) 1 d D U P D 1
H94C H 0.6508 0.7161 0.3388 0.319 Uiso 0.814(6) 1 calc R U P D 1
H94D H 0.6448 0.7687 0.3826 0.319 Uiso 0.814(6) 1 calc R U P D 1
C95B C 0.6389(9) 0.6290(19) 0.3877(10) 0.303(14) Uani 0.814(6) 1 d D U P D 1
H95C H 0.6663 0.6137 0.4012 0.364 Uiso 0.814(6) 1 calc R U P D 1
H95D H 0.6268 0.5788 0.3687 0.364 Uiso 0.814(6) 1 calc R U P D 1
C90D C 0.7270(6) 0.7612(15) 0.5324(7) 0.218(10) Uani 0.814(6) 1 d D U P D 1
H90E H 0.7168 0.8221 0.5238 0.261 Uiso 0.814(6) 1 calc R U P D 1
H90F H 0.7153 0.7405 0.5572 0.261 Uiso 0.814(6) 1 calc R U P D 1
C91D C 0.7150(7) 0.6978(16) 0.4935(9) 0.232(10) Uani 0.814(6) 1 d D U P D 1
H91E H 0.6863 0.6925 0.4860 0.279 Uiso 0.814(6) 1 calc R U P D 1
H91F H 0.7261 0.6374 0.5014 0.279 Uiso 0.814(6) 1 calc R U P D 1
C92D C 0.7301(6) 0.7345(19) 0.4529(7) 0.261(13) Uani 0.814(6) 1 d D U P D 1
H92E H 0.7227 0.6937 0.4273 0.313 Uiso 0.814(6) 1 calc R U P D 1
H92F H 0.7192 0.7949 0.4444 0.313 Uiso 0.814(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'
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
-18 1 15 0.0380 -17.9840 0.5493 15.2887 -0.6070 -0.7925 0.0590
11 -1 15 0.0357 11.0066 -0.9974 14.9884 0.6438 -0.6377 0.4134
-12 1 -15 0.0382 -12.0062 0.9971 -14.9876 -0.6847 0.6311 -0.4306
-1 -10 1 0.1017 -1.0085 -10.0042 0.9939 0.3929 -0.3684 -0.8855
-8 -8 -8 0.0898 -8.0110 -8.0053 -7.9979 -0.0691 0.0559 -1.0160
5 8 8 0.0879 5.0121 8.0045 8.0001 -0.0538 -0.0757 0.9644
18 -1 -15 0.0229 17.9805 -0.9957 -15.0112 0.6286 0.7658 -0.0930
12 8 -9 0.0847 11.9962 8.0063 -9.0019 0.0618 0.7396 0.7296
-7 1 20 0.0265 -6.9808 0.9987 20.0021 -0.1278 -0.9194 0.3864
-9 -1 20 0.0272 -8.9819 -1.0027 20.0023 -0.1249 -0.9959 0.1742
16 0 -17 0.0229 15.9807 0.0041 -17.0087 0.4842 0.8747 -0.0802
16 -1 -17 0.0250 15.9797 -0.9962 -17.0093 0.5265 0.8431 -0.1691
15 5 7 0.0731 15.0046 5.0060 6.9909 0.4728 -0.0594 0.8486
-20 1 -5 0.0481 -19.9954 0.9950 -4.9836 -0.9117 0.1259 -0.3592
-1 10 2 0.0943 -0.9884 10.0036 2.0070 -0.4446 0.2194 0.9138
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 101.38(13) . 8_556
N101 Zn1 I12A 108.61(16) . .
N161 Zn1 I12A 106.37(16) 8_556 .
N101 Zn1 I11B 106.58(12) . .
N161 Zn1 I11B 107.77(11) 8_556 .
N101 Zn1 I12B 105.16(11) . .
N161 Zn1 I12B 106.09(12) 8_556 .
I11B Zn1 I12B 127.05(6) . .
N101 Zn1 I11A 105.43(17) . .
N161 Zn1 I11A 108.12(16) 8_556 .
I12A Zn1 I11A 124.59(18) . .
N111 Zn2 N141 96.81(12) . .
N111 Zn2 I21A 106.99(17) . .
N141 Zn2 I21A 110.60(18) . .
N111 Zn2 I22B 107.90(11) . .
N141 Zn2 I22B 107.79(12) . .
N111 Zn2 I21B 104.54(13) . .
N141 Zn2 I21B 107.14(13) . .
I22B Zn2 I21B 128.21(9) . .
N111 Zn2 I22A 108.50(13) . .
N141 Zn2 I22A 103.82(17) . .
I21A Zn2 I22A 126.21(16) . .
N151 Zn3A N121 99.6(3) . 6_565
N151 Zn3A I32A 106.9(2) . .
N121 Zn3A I32A 109.48(19) 6_565 .
N151 Zn3A I31A 109.37(19) . .
N121 Zn3A I31A 107.4(2) 6_565 .
I32A Zn3A I31A 121.8(2) . .
N151 Zn3B N121 104.2(4) . 6_565
N151 Zn3B I31B 102.7(4) . .
N121 Zn3B I31B 104.8(3) 6_565 .
N151 Zn3B I32B 111.9(4) . .
N121 Zn3B I32B 109.8(4) 6_565 .
I31B Zn3B I32B 121.8(4) . .
C106 N101 C102 118.3(3) . .
C106 N101 Zn1 121.9(3) . .
C102 N101 Zn1 119.6(2) . .
N101 C102 C103 123.1(3) . .
N101 C102 H102 118.4 . .
C103 C102 H102 118.4 . .
C102 C103 C104 118.5(4) . .
C102 C103 H103 120.8 . .
C104 C103 H103 120.7 . .
C105 C104 C103 118.4(3) . .
C105 C104 C131 120.1(3) . .
C103 C104 C131 121.5(3) . .
C106 C105 C104 119.2(3) . .
C106 C105 H105 120.4 . .
C104 C105 H105 120.4 . .
N101 C106 C105 122.4(4) . .
N101 C106 H106 118.8 . .
C105 C106 H106 118.8 . .
C112 N111 C116 118.8(3) . .
C112 N111 Zn2 118.0(3) . .
C116 N111 Zn2 122.9(3) . .
N111 C112 C113 123.1(4) . .
N111 C112 H112 118.4 . .
C113 C112 H112 118.4 . .
C112 C113 C114 118.7(4) . .
C112 C113 H113 120.7 . .
C114 C113 H113 120.7 . .
C115 C114 C113 118.4(3) . .
C115 C114 C133 122.5(3) . .
C113 C114 C133 119.1(3) . .
C114 C115 C116 119.4(3) . .
C114 C115 H115 120.3 . .
C116 C115 H115 120.3 . .
N111 C116 C115 121.7(3) . .
N111 C116 H116 119.2 . .
C115 C116 H116 119.2 . .
C126 N121 C122 118.0(4) . .
C126 N121 Zn3B 119.5(4) . 6_566
C122 N121 Zn3B 122.4(4) . 6_566
C126 N121 Zn3A 125.6(3) . 6_566
C122 N121 Zn3A 116.4(3) . 6_566
N121 C122 C123 122.7(4) . .
N121 C122 H122 118.6 . .
C123 C122 H122 118.6 . .
C122 C123 C124 119.5(4) . .
C122 C123 H123 120.2 . .
C124 C123 H123 120.2 . .
C125 C124 C123 117.8(4) . .
C125 C124 C135 122.2(4) . .
C123 C124 C135 119.9(3) . .
C124 C125 C126 118.8(4) . .
C124 C125 H125 120.6 . .
C126 C125 H125 120.6 . .
N121 C126 C125 123.2(4) . .
N121 C126 H126 118.4 . .
C125 C126 H126 118.4 . .
N132 C131 N136 124.9(3) . .
N132 C131 C104 116.4(3) . .
N136 C131 C104 118.7(3) . .
C133 N132 C131 114.9(3) . .
N134 C133 N132 125.2(3) . .
N134 C133 C114 117.0(3) . .
N132 C133 C114 117.8(3) . .
C133 N134 C135 114.6(3) . .
N136 C135 N134 125.4(3) . .
N136 C135 C124 118.9(3) . .
N134 C135 C124 115.6(3) . .
C135 N136 C131 114.6(3) . .
C146 N141 C142 117.7(3) . .
C146 N141 Zn2 118.5(3) . .
C142 N141 Zn2 123.5(3) . .
N141 C142 C143 122.5(4) . .
N141 C142 H142 118.7 . .
C143 C142 H142 118.7 . .
C144 C143 C142 119.2(4) . .
C144 C143 H143 120.4 . .
C142 C143 H143 120.4 . .
C143 C144 C145 118.9(4) . .
C143 C144 C171 121.2(3) . .
C145 C144 C171 119.9(4) . .
C144 C145 C146 117.8(4) . .
C144 C145 H145 121.1 . .
C146 C145 H145 121.1 . .
N141 C146 C145 123.8(4) . .
N141 C146 H146 118.1 . .
C145 C146 H146 118.1 . .
C156 N151 C152 118.0(4) . .
C156 N151 Zn3B 118.9(4) . .
C152 N151 Zn3B 123.1(4) . .
C156 N151 Zn3A 123.6(3) . .
C152 N151 Zn3A 118.2(3) . .
N151 C152 C153 122.5(4) . .
N151 C152 H152 118.8 . .
C153 C152 H152 118.8 . .
C152 C153 C154 118.9(4) . .
C152 C153 H153 120.6 . .
C154 C153 H153 120.6 . .
C155 C154 C153 118.8(4) . .
C155 C154 C173 120.8(3) . .
C153 C154 C173 120.5(3) . .
C156 C155 C154 118.6(4) . .
C156 C155 H155 120.7 . .
C154 C155 H155 120.7 . .
N151 C156 C155 123.3(4) . .
N151 C156 H156 118.4 . .
C155 C156 H156 118.4 . .
C166 N161 C162 118.3(4) . .
C166 N161 Zn1 118.4(3) . 8_455
C162 N161 Zn1 123.3(3) . 8_455
N161 C162 C163 122.0(4) . .
N161 C162 H162 119.0 . .
C163 C162 H162 119.0 . .
C164 C163 C162 119.4(4) . .
C164 C163 H163 120.3 . .
C162 C163 H163 120.3 . .
C163 C164 C165 118.3(4) . .
C163 C164 C175 121.9(3) . .
C165 C164 C175 119.7(4) . .
C166 C165 C164 118.5(5) . .
C166 C165 H165 120.8 . .
C164 C165 H165 120.8 . .
N161 C166 C165 123.4(5) . .
N161 C166 H166 118.3 . .
C165 C166 H166 118.3 . .
N172 C171 N176 125.5(3) . .
N172 C171 C144 117.9(3) . .
N176 C171 C144 116.7(3) . .
C173 N172 C171 114.7(3) . .
N172 C173 N174 125.3(3) . .
N172 C173 C154 117.9(3) . .
N174 C173 C154 116.8(3) . .
C175 N174 C173 114.7(3) . .
N174 C175 N176 125.6(3) . .
N174 C175 C164 117.5(3) . .
N176 C175 C164 116.9(3) . .
C175 N176 C171 114.0(3) . .
C402 C401 C407 124.4(7) . .
C402 C401 C411 118.1(7) . .
C407 C401 C411 117.5(7) . .
C401 C402 C403 132.7(7) . .
C401 C402 H402 113.7 . .
C403 C402 H402 113.7 . .
C404 C403 C402 132.2(6) . .
C404 C403 H403 113.9 . .
C402 C403 H403 113.9 . .
C403 C404 C405 125.5(7) . .
C403 C404 C412 118.7(7) . .
C405 C404 C412 115.7(7) . .
C406 C405 C404 126.6(7) . .
C406 C405 H405 116.7 . .
C404 C405 H405 116.7 . .
C410 C406 C405 122.1(8) . .
C410 C406 C407 107.6(7) . .
C405 C406 C407 130.3(7) . .
C408 C407 C401 124.1(8) . .
C408 C407 C406 108.0(7) . .
C401 C407 C406 127.9(6) . .
C407 C408 C409 107.0(8) . .
C407 C408 H408 126.5 . .
C409 C408 H408 126.5 . .
C410 C409 C408 110.8(7) . .
C410 C409 H409 124.6 . .
C408 C409 H409 124.6 . .
C409 C410 C406 106.5(8) . .
C409 C410 C415 124.8(9) . .
C406 C410 C415 128.7(9) . .
C401 C411 H41A 109.5 . .
C401 C411 H41B 109.5 . .
H41A C411 H41B 109.5 . .
C401 C411 H41C 109.5 . .
H41A C411 H41C 109.5 . .
H41B C411 H41C 109.5 . .
C414 C412 C404 111.9(6) . .
C414 C412 C413 108.6(10) . .
C404 C412 C413 112.0(8) . .
C414 C412 H412 108.1 . .
C404 C412 H412 108.1 . .
C413 C412 H412 108.1 . .
C412 C413 H41D 109.5 . .
C412 C413 H41E 109.5 . .
H41D C413 H41E 109.5 . .
C412 C413 H41F 109.5 . .
H41D C413 H41F 109.5 . .
H41E C413 H41F 109.5 . .
C412 C414 H41G 109.5 . .
C412 C414 H41H 109.5 . .
H41G C414 H41H 109.5 . .
C412 C414 H41I 109.5 . .
H41G C414 H41I 109.5 . .
H41H C414 H41I 109.5 . .
C410 C415 H41J 109.5 . .
C410 C415 H41K 109.5 . .
H41J C415 H41K 109.5 . .
C410 C415 H41L 109.5 . .
H41J C415 H41L 109.5 . .
H41K C415 H41L 109.5 . .
C507 C501 C511 120(4) . .
C507 C501 C502 131(4) . .
C511 C501 C502 110(4) . .
C503 C502 C501 126(4) . .
C503 C502 H502 116.8 . .
C501 C502 H502 116.8 . .
C502 C503 C504 133(4) . .
C502 C503 H503 113.6 . .
C504 C503 H503 113.6 . .
C503 C504 C505 126(4) . .
C503 C504 C512 116(3) . .
C505 C504 C512 117(3) . .
C506 C505 C504 131(3) . .
C506 C505 H505 114.6 . .
C504 C505 H505 114.6 . .
C505 C506 C510 123(3) . .
C505 C506 C507 127(3) . .
C510 C506 C507 110(3) . .
C508 C507 C501 132(4) . .
C508 C507 C506 103(4) . .
C501 C507 C506 126(4) . .
C507 C508 C509 110(5) . .
C507 C508 H508 125.1 . .
C509 C508 H508 125.1 . .
C510 C509 C508 117(5) . .
C510 C509 H509 121.6 . .
C508 C509 H509 121.6 . .
C509 C510 C506 101(4) . .
C509 C510 C515 136(5) . .
C506 C510 C515 123(4) . .
C501 C511 H51A 109.5 . .
C501 C511 H51B 109.5 . .
H51A C511 H51B 109.5 . .
C501 C511 H51C 109.5 . .
H51A C511 H51C 109.5 . .
H51B C511 H51C 109.5 . .
C504 C512 C513 105(3) . .
C504 C512 C514 110(3) . .
C513 C512 C514 103(3) . .
C504 C512 H512 112.6 . .
C513 C512 H512 112.6 . .
C514 C512 H512 112.6 . .
C512 C513 H51D 109.5 . .
C512 C513 H51E 109.5 . .
H51D C513 H51E 109.5 . .
C512 C513 H51F 109.5 . .
H51D C513 H51F 109.5 . .
H51E C513 H51F 109.5 . .
C512 C514 H51G 109.5 . .
C512 C514 H51H 109.5 . .
H51G C514 H51H 109.5 . .
C512 C514 H51I 109.5 . .
H51G C514 H51I 109.5 . .
H51H C514 H51I 109.5 . .
C510 C515 H51J 109.5 . .
C510 C515 H51K 109.5 . .
H51J C515 H51K 109.5 . .
C510 C515 H51L 109.5 . .
H51J C515 H51L 109.5 . .
H51K C515 H51L 109.5 . .
C607 C601 C611 119(4) . .
C607 C601 C602 129(3) . .
C611 C601 C602 111(3) . .
C603 C602 C601 126(3) . .
C603 C602 H602 117.2 . .
C601 C602 H602 117.2 . .
C602 C603 C604 133(4) . .
C602 C603 H603 113.4 . .
C604 C603 H603 113.4 . .
C603 C604 C605 127(3) . .
C603 C604 C612 117(3) . .
C605 C604 C612 116(2) . .
C606 C605 C604 129(2) . .
C606 C605 H605 115.7 . .
C604 C605 H605 115.7 . .
C605 C606 C610 122(2) . .
C605 C606 C607 128(2) . .
C610 C606 C607 110(3) . .
C608 C607 C601 131(3) . .
C608 C607 C606 103(3) . .
C601 C607 C606 126(3) . .
C607 C608 C609 109(5) . .
C607 C608 H608 125.3 . .
C609 C608 H608 125.3 . .
C610 C609 C608 117(5) . .
C610 C609 H609 121.7 . .
C608 C609 H609 121.7 . .
C609 C610 C606 101(4) . .
C609 C610 C615 136(4) . .
C606 C610 C615 123(3) . .
C601 C611 H61A 109.5 . .
C601 C611 H61B 109.5 . .
H61A C611 H61B 109.5 . .
C601 C611 H61C 109.5 . .
H61A C611 H61C 109.5 . .
H61B C611 H61C 109.5 . .
C604 C612 C613 102(3) . .
C604 C612 C614 109(2) . .
C613 C612 C614 102(2) . .
C604 C612 H612 114.1 . .
C613 C612 H612 114.1 . .
C614 C612 H612 114.1 . .
C612 C613 H61D 109.5 . .
C612 C613 H61E 109.5 . .
H61D C613 H61E 109.5 . .
C612 C613 H61F 109.5 . .
H61D C613 H61F 109.5 . .
H61E C613 H61F 109.5 . .
C612 C614 H61G 109.5 . .
C612 C614 H61H 109.5 . .
H61G C614 H61H 109.5 . .
C612 C614 H61I 109.5 . .
H61G C614 H61I 109.5 . .
H61H C614 H61I 109.5 . .
C610 C615 H61J 109.5 . .
C610 C615 H61K 109.5 . .
H61J C615 H61K 109.5 . .
C610 C615 H61L 109.5 . .
H61J C615 H61L 109.5 . .
H61K C615 H61L 109.5 . .
C707 C701 C711 120(4) . .
C707 C701 C702 131(3) . .
C711 C701 C702 109(4) . .
C703 C702 C701 126(3) . .
C703 C702 H702 117.1 . .
C701 C702 H702 117.1 . .
C702 C703 C704 132(4) . .
C702 C703 H703 113.9 . .
C704 C703 H703 113.9 . .
C703 C704 C705 127(3) . .
C703 C704 C712 116(3) . .
C705 C704 C712 117(2) . .
C706 C705 C704 131(3) . .
C706 C705 H705 114.4 . .
C704 C705 H705 114.4 . .
C705 C706 C710 123(3) . .
C705 C706 C707 126(3) . .
C710 C706 C707 111(3) . .
C708 C707 C701 131(3) . .
C708 C707 C706 102(4) . .
C701 C707 C706 126(3) . .
C707 C708 C709 110(5) . .
C707 C708 H708 125.2 . .
C709 C708 H708 125.2 . .
C710 C709 C708 117(5) . .
C710 C709 H709 121.4 . .
C708 C709 H709 121.4 . .
C709 C710 C706 100(4) . .
C709 C710 C715 132(4) . .
C706 C710 C715 122(4) . .
C701 C711 H71A 109.5 . .
C701 C711 H71B 109.5 . .
H71A C711 H71B 109.5 . .
C701 C711 H71C 109.5 . .
H71A C711 H71C 109.5 . .
H71B C711 H71C 109.5 . .
C704 C712 C713 106(3) . .
C704 C712 C714 109(3) . .
C713 C712 C714 103(3) . .
C704 C712 H712 112.7 . .
C713 C712 H712 112.7 . .
C714 C712 H712 112.7 . .
C712 C713 H71D 109.5 . .
C712 C713 H71E 109.5 . .
H71D C713 H71E 109.5 . .
C712 C713 H71F 109.5 . .
H71D C713 H71F 109.5 . .
H71E C713 H71F 109.5 . .
C712 C714 H71G 109.5 . .
C712 C714 H71H 109.5 . .
H71G C714 H71H 109.5 . .
C712 C714 H71I 109.5 . .
H71G C714 H71I 109.5 . .
H71H C714 H71I 109.5 . .
C710 C715 H71J 109.5 . .
C710 C715 H71K 109.5 . .
H71J C715 H71K 109.5 . .
C710 C715 H71L 109.5 . .
H71J C715 H71L 109.5 . .
H71K C715 H71L 109.5 . .
C91A C90A C95A 111.5(10) . .
C91A C90A H90A 109.3 . .
C95A C90A H90A 109.3 . .
C91A C90A H90B 109.3 . .
C95A C90A H90B 109.3 . .
H90A C90A H90B 108.0 . .
C90A C91A C92A 111.5(9) . .
C90A C91A H91A 109.3 . .
C92A C91A H91A 109.3 . .
C90A C91A H91B 109.3 . .
C92A C91A H91B 109.3 . .
H91A C91A H91B 108.0 . .
C93A C92A C91A 112.1(9) . .
C93A C92A H92A 109.2 . .
C91A C92A H92A 109.2 . .
C93A C92A H92B 109.2 . .
C91A C92A H92B 109.2 . .
H92A C92A H92B 107.9 . .
C92A C93A C94A 109.1(10) . .
C92A C93A H93A 109.9 . .
C94A C93A H93A 109.9 . .
C92A C93A H93B 109.9 . .
C94A C93A H93B 109.9 . .
H93A C93A H93B 108.3 . .
C93A C94A C95A 109.9(11) . .
C93A C94A H94A 109.7 . .
C95A C94A H94A 109.7 . .
C93A C94A H94B 109.7 . .
C95A C94A H94B 109.7 . .
H94A C94A H94B 108.2 . .
C94A C95A C90A 109.1(10) . .
C94A C95A H95A 109.9 . .
C90A C95A H95A 109.9 . .
C94A C95A H95B 109.9 . .
C90A C95A H95B 109.9 . .
H95A C95A H95B 108.3 . .
C91B C90B C95B 91.6(15) . .
C91B C90B H90C 113.4 . .
C95B C90B H90C 113.4 . .
C91B C90B H90D 113.4 . .
C95B C90B H90D 113.4 . .
H90C C90B H90D 110.7 . .
C92B C91B C90B 104.8(15) . .
C92B C91B H91C 110.8 . .
C90B C91B H91C 110.8 . .
C92B C91B H91D 110.8 . .
C90B C91B H91D 110.8 . .
H91C C91B H91D 108.9 . .
C91B C92B C93B 113.9(15) . .
C91B C92B H92C 108.8 . .
C93B C92B H92C 108.8 . .
C91B C92B H92D 108.8 . .
C93B C92B H92D 108.8 . .
H92C C92B H92D 107.7 . .
C92B C93B C94B 105.4(17) . .
C92B C93B H93C 110.7 . .
C94B C93B H93C 110.7 . .
C92B C93B H93D 110.7 . .
C94B C93B H93D 110.7 . .
H93C C93B H93D 108.8 . .
C95B C94B C93B 100.0(17) . .
C95B C94B H94C 111.8 . .
C93B C94B H94C 111.8 . .
C95B C94B H94D 111.8 . .
C93B C94B H94D 111.8 . .
H94C C94B H94D 109.5 . .
C94B C95B C90B 98.7(17) . .
C94B C95B H95C 112.0 . .
C90B C95B H95C 112.0 . .
C94B C95B H95D 112.0 . .
C90B C95B H95D 112.0 . .
H95C C95B H95D 109.7 . .
C92D C90D C91D 111.5(18) 7_666 .
C92D C90D H90E 109.3 7_666 .
C91D C90D H90E 109.3 . .
C92D C90D H90F 109.3 7_666 .
C91D C90D H90F 109.3 . .
H90E C90D H90F 108.0 . .
C90D C91D C92D 109.7(17) . .
C90D C91D H91E 109.7 . .
C92D C91D H91E 109.7 . .
C90D C91D H91F 109.7 . .
C92D C91D H91F 109.7 . .
H91E C91D H91F 108.2 . .
C90D C92D C91D 105.1(17) 7_666 .
C90D C92D H92E 110.7 7_666 .
C91D C92D H92E 110.7 . .
C90D C92D H92F 110.7 7_666 .
C91D C92D H92F 110.7 . .
H92E C92D H92F 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(3) .
Zn1 N161 2.073(3) 8_556
Zn1 I12A 2.441(6) .
Zn1 I11B 2.5067(14) .
Zn1 I12B 2.578(2) .
Zn1 I11A 2.580(6) .
Zn2 N111 2.080(3) .
Zn2 N141 2.084(3) .
Zn2 I21A 2.443(6) .
Zn2 I22B 2.5022(17) .
Zn2 I21B 2.581(3) .
Zn2 I22A 2.609(5) .
Zn3A N151 2.098(6) .
Zn3A N121 2.100(6) 6_565
Zn3A I32A 2.520(4) .
Zn3A I31A 2.540(4) .
Zn3B N151 1.989(10) .
Zn3B N121 2.074(9) 6_565
Zn3B I31B 2.540(8) .
Zn3B I32B 2.580(9) .
N101 C106 1.335(5) .
N101 C102 1.341(6) .
C102 C103 1.375(6) .
C102 H102 0.9500 .
C103 C104 1.394(5) .
C103 H103 0.9500 .
C104 C105 1.390(6) .
C104 C131 1.476(5) .
C105 C106 1.379(5) .
C105 H105 0.9500 .
C106 H106 0.9500 .
N111 C112 1.326(6) .
N111 C116 1.335(5) .
C112 C113 1.380(6) .
C112 H112 0.9500 .
C113 C114 1.384(5) .
C113 H113 0.9500 .
C114 C115 1.382(5) .
C114 C133 1.478(5) .
C115 C116 1.391(5) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C126 1.317(6) .
N121 C122 1.335(6) .
N121 Zn3B 2.074(9) 6_566
N121 Zn3A 2.100(6) 6_566
C122 C123 1.373(6) .
C122 H122 0.9500 .
C123 C124 1.382(6) .
C123 H123 0.9500 .
C124 C125 1.382(5) .
C124 C135 1.485(5) .
C125 C126 1.388(6) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 N132 1.339(4) .
C131 N136 1.341(5) .
N132 C133 1.336(4) .
C133 N134 1.335(5) .
N134 C135 1.338(4) .
C135 N136 1.335(5) .
N141 C146 1.326(6) .
N141 C142 1.329(6) .
C142 C143 1.381(5) .
C142 H142 0.9500 .
C143 C144 1.376(6) .
C143 H143 0.9500 .
C144 C145 1.378(5) .
C144 C171 1.484(5) .
C145 C146 1.385(6) .
C145 H145 0.9500 .
C146 H146 0.9500 .
N151 C156 1.342(5) .
N151 C152 1.343(6) .
C152 C153 1.384(6) .
C152 H152 0.9500 .
C153 C154 1.393(5) .
C153 H153 0.9500 .
C154 C155 1.385(5) .
C154 C173 1.479(5) .
C155 C156 1.379(6) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C166 1.318(7) .
N161 C162 1.326(5) .
N161 Zn1 2.073(3) 8_455
C162 C163 1.380(5) .
C162 H162 0.9500 .
C163 C164 1.375(6) .
C163 H163 0.9500 .
C164 C165 1.376(6) .
C164 C175 1.477(5) .
C165 C166 1.376(7) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C171 N172 1.335(5) .
C171 N176 1.343(5) .
N172 C173 1.331(5) .
C173 N174 1.337(5) .
N174 C175 1.332(5) .
C175 N176 1.339(5) .
C401 C402 1.360(10) .
C401 C407 1.399(10) .
C401 C411 1.542(11) .
C402 C403 1.394(10) .
C402 H402 0.9500 .
C403 C404 1.348(10) .
C403 H403 0.9500 .
C404 C405 1.430(10) .
C404 C412 1.520(10) .
C405 C406 1.416(10) .
C405 H405 0.9500 .
C406 C410 1.412(10) .
C406 C407 1.458(11) .
C407 C408 1.396(10) .
C408 C409 1.407(13) .
C408 H408 0.9500 .
C409 C410 1.405(13) .
C409 H409 0.9500 .
C410 C415 1.511(14) .
C411 H41A 0.9800 .
C411 H41B 0.9800 .
C411 H41C 0.9800 .
C412 C414 1.512(11) .
C412 C413 1.574(14) .
C412 H412 1.0000 .
C413 H41D 0.9800 .
C413 H41E 0.9800 .
C413 H41F 0.9800 .
C414 H41G 0.9800 .
C414 H41H 0.9800 .
C414 H41I 0.9800 .
C415 H41J 0.9800 .
C415 H41K 0.9800 .
C415 H41L 0.9800 .
C501 C507 1.38(5) .
C501 C511 1.46(4) .
C501 C502 1.54(8) .
C502 C503 1.38(7) .
C502 H502 0.9500 .
C503 C504 1.39(4) .
C503 H503 0.9500 .
C504 C505 1.46(4) .
C504 C512 1.54(4) .
C505 C506 1.45(3) .
C505 H505 0.9500 .
C506 C510 1.47(4) .
C506 C507 1.52(3) .
C507 C508 1.27(8) .
C508 C509 1.46(6) .
C508 H508 0.9500 .
C509 C510 1.26(6) .
C509 H509 0.9500 .
C510 C515 1.61(5) .
C511 H51A 0.9800 .
C511 H51B 0.9800 .
C511 H51C 0.9800 .
C512 C513 1.57(3) .
C512 C514 1.63(4) .
C512 H512 1.0000 .
C513 H51D 0.9800 .
C513 H51E 0.9800 .
C513 H51F 0.9800 .
C514 H51G 0.9800 .
C514 H51H 0.9800 .
C514 H51I 0.9800 .
C515 H51J 0.9800 .
C515 H51K 0.9800 .
C515 H51L 0.9800 .
C601 C607 1.39(5) .
C601 C611 1.46(4) .
C601 C602 1.54(8) .
C602 C603 1.38(6) .
C602 H602 0.9500 .
C603 C604 1.39(4) .
C603 H603 0.9500 .
C604 C605 1.45(4) .
C604 C612 1.55(4) .
C605 C606 1.44(3) .
C605 H605 0.9500 .
C606 C610 1.47(4) .
C606 C607 1.52(3) .
C607 C608 1.28(8) .
C608 C609 1.46(6) .
C608 H608 0.9500 .
C609 C610 1.26(6) .
C609 H609 0.9500 .
C610 C615 1.60(5) .
C611 H61A 0.9800 .
C611 H61B 0.9800 .
C611 H61C 0.9800 .
C612 C613 1.571(19) .
C612 C614 1.64(4) .
C612 H612 1.0000 .
C613 H61D 0.9800 .
C613 H61E 0.9800 .
C613 H61F 0.9800 .
C614 H61G 0.9800 .
C614 H61H 0.9800 .
C614 H61I 0.9800 .
C615 H61J 0.9800 .
C615 H61K 0.9800 .
C615 H61L 0.9800 .
C701 C707 1.39(5) .
C701 C711 1.46(4) .
C701 C702 1.54(8) .
C702 C703 1.38(6) .
C702 H702 0.9500 .
C703 C704 1.39(4) .
C703 H703 0.9500 .
C704 C705 1.46(4) .
C704 C712 1.54(4) .
C705 C706 1.44(3) .
C705 H705 0.9500 .
C706 C710 1.47(4) .
C706 C707 1.53(3) .
C707 C708 1.27(8) .
C708 C709 1.46(6) .
C708 H708 0.9500 .
C709 C710 1.27(6) .
C709 H709 0.9500 .
C710 C715 1.62(5) .
C711 H71A 0.9800 .
C711 H71B 0.9800 .
C711 H71C 0.9800 .
C712 C713 1.58(3) .
C712 C714 1.62(4) .
C712 H712 1.0000 .
C713 H71D 0.9800 .
C713 H71E 0.9800 .
C713 H71F 0.9800 .
C714 H71G 0.9800 .
C714 H71H 0.9800 .
C714 H71I 0.9800 .
C715 H71J 0.9800 .
C715 H71K 0.9800 .
C715 H71L 0.9800 .
C90A C91A 1.446(11) .
C90A C95A 1.531(13) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.507(11) .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A C93A 1.473(12) .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A C94A 1.495(13) .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A C95A 1.530(15) .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C90B C91B 1.580(17) .
C90B C95B 1.632(18) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
C91B C92B 1.492(16) .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B C93B 1.587(17) .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B C94B 1.599(18) .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B C95B 1.520(18) .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C90D C92D 1.481(17) 7_666
C90D C91D 1.520(17) .
C90D H90E 0.9900 .
C90D H90F 0.9900 .
C91D C92D 1.561(17) .
C91D H91E 0.9900 .
C91D H91F 0.9900 .
C92D C90D 1.481(17) 7_666
C92D H92E 0.9900 .
C92D H92F 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 I22A 0.95 3.11 3.838(5) 135.0 4_656
C102 H102 I22B 0.95 3.09 3.793(4) 131.8 4_656
C105 H105 I32A 0.95 3.26 3.919(4) 128.4 6_556
C105 H105 I32B 0.95 3.31 3.893(5) 121.4 6_556
C106 H106 I12A 0.95 3.16 3.776(5) 124.3 .
C106 H106 I12B 0.95 3.09 3.745(4) 127.2 .
C112 H112 I12B 0.95 3.31 3.739(6) 110.0 4_656
C113 H113 I12B 0.95 3.28 3.720(5) 110.3 4_656
C116 H116 I31A 0.95 3.17 3.844(4) 129.0 6_556
C116 H116 I31B 0.95 3.07 3.706(5) 125.6 6_556
C122 H122 I31A 0.95 3.09 3.731(5) 126.2 6_566
C122 H122 I31B 0.95 3.18 3.768(6) 121.5 6_566
C126 H126 I32B 0.95 3.25 3.881(5) 125.8 6_566
C142 H142 I21A 0.95 3.28 3.879(6) 122.9 .
C142 H142 I21B 0.95 3.19 3.838(5) 126.6 .
C146 H146 I22A 0.95 3.13 3.751(6) 124.4 .
C146 H146 I22B 0.95 3.23 3.821(5) 122.4 .
C156 H156 I32A 0.95 3.17 3.805(5) 126.0 .
C156 H156 I32B 0.95 3.13 3.807(5) 130.0 .
C162 H162 I11A 0.95 3.20 3.846(7) 126.7 8_455
C166 H166 I12A 0.95 3.28 3.792(7) 116.2 8_455
C166 H166 I12B 0.95 3.27 3.837(6) 119.9 8_455
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 0.4(7) . .
Zn1 N101 C102 C103 -175.1(4) . .
N101 C102 C103 C104 1.7(7) . .
C102 C103 C104 C105 -2.7(7) . .
C102 C103 C104 C131 177.2(4) . .
C103 C104 C105 C106 1.8(6) . .
C131 C104 C105 C106 -178.2(4) . .
C102 N101 C106 C105 -1.4(7) . .
Zn1 N101 C106 C105 174.0(3) . .
C104 C105 C106 N101 0.3(7) . .
C116 N111 C112 C113 0.7(11) . .
Zn2 N111 C112 C113 174.0(6) . .
N111 C112 C113 C114 -0.9(12) . .
C112 C113 C114 C115 0.0(9) . .
C112 C113 C114 C133 -179.5(6) . .
C113 C114 C115 C116 1.0(7) . .
C133 C114 C115 C116 -179.5(4) . .
C112 N111 C116 C115 0.3(7) . .
Zn2 N111 C116 C115 -172.6(3) . .
C114 C115 C116 N111 -1.2(6) . .
C126 N121 C122 C123 -2.2(8) . .
Zn3B N121 C122 C123 -178.6(5) 6_566 .
Zn3A N121 C122 C123 177.1(5) 6_566 .
N121 C122 C123 C124 1.9(9) . .
C122 C123 C124 C125 -0.4(8) . .
C122 C123 C124 C135 -177.3(5) . .
C123 C124 C125 C126 -0.8(7) . .
C135 C124 C125 C126 176.1(4) . .
C122 N121 C126 C125 0.9(7) . .
Zn3B N121 C126 C125 177.5(5) 6_566 .
Zn3A N121 C126 C125 -178.3(4) 6_566 .
C124 C125 C126 N121 0.5(8) . .
C105 C104 C131 N132 4.4(5) . .
C103 C104 C131 N132 -175.5(4) . .
C105 C104 C131 N136 -175.4(4) . .
C103 C104 C131 N136 4.7(6) . .
N136 C131 N132 C133 -4.9(5) . .
C104 C131 N132 C133 175.3(3) . .
C131 N132 C133 N134 2.5(5) . .
C131 N132 C133 C114 -178.8(3) . .
C115 C114 C133 N134 176.9(4) . .
C113 C114 C133 N134 -3.6(6) . .
C115 C114 C133 N132 -1.8(5) . .
C113 C114 C133 N132 177.6(5) . .
N132 C133 N134 C135 2.6(5) . .
C114 C133 N134 C135 -176.0(3) . .
C133 N134 C135 N136 -6.3(5) . .
C133 N134 C135 C124 170.9(3) . .
C125 C124 C135 N136 6.9(6) . .
C123 C124 C135 N136 -176.3(4) . .
C125 C124 C135 N134 -170.6(4) . .
C123 C124 C135 N134 6.2(6) . .
N134 C135 N136 C131 4.3(6) . .
C124 C135 N136 C131 -172.9(3) . .
N132 C131 N136 C135 1.7(5) . .
C104 C131 N136 C135 -178.5(3) . .
C146 N141 C142 C143 -2.0(6) . .
Zn2 N141 C142 C143 172.7(3) . .
N141 C142 C143 C144 2.0(6) . .
C142 C143 C144 C145 -0.6(6) . .
C142 C143 C144 C171 -178.6(3) . .
C143 C144 C145 C146 -0.8(7) . .
C171 C144 C145 C146 177.2(4) . .
C142 N141 C146 C145 0.5(8) . .
Zn2 N141 C146 C145 -174.4(4) . .
C144 C145 C146 N141 0.9(9) . .
C156 N151 C152 C153 0.0(7) . .
Zn3B N151 C152 C153 179.7(5) . .
Zn3A N151 C152 C153 174.6(4) . .
N151 C152 C153 C154 -0.2(7) . .
C152 C153 C154 C155 -0.3(6) . .
C152 C153 C154 C173 179.7(4) . .
C153 C154 C155 C156 1.1(6) . .
C173 C154 C155 C156 -178.9(4) . .
C152 N151 C156 C155 0.9(7) . .
Zn3B N151 C156 C155 -178.8(4) . .
Zn3A N151 C156 C155 -173.4(4) . .
C154 C155 C156 N151 -1.5(7) . .
C166 N161 C162 C163 -1.1(8) . .
Zn1 N161 C162 C163 176.8(3) 8_455 .
N161 C162 C163 C164 0.5(6) . .
C162 C163 C164 C165 -0.5(7) . .
C162 C163 C164 C175 -177.7(4) . .
C163 C164 C165 C166 1.1(11) . .
C175 C164 C165 C166 178.4(7) . .
C162 N161 C166 C165 1.9(12) . .
Zn1 N161 C166 C165 -176.2(7) 8_455 .
C164 C165 C166 N161 -1.9(14) . .
C143 C144 C171 N172 -172.1(3) . .
C145 C144 C171 N172 9.9(5) . .
C143 C144 C171 N176 7.0(5) . .
C145 C144 C171 N176 -171.0(4) . .
N176 C171 N172 C173 -2.7(5) . .
C144 C171 N172 C173 176.3(3) . .
C171 N172 C173 N174 -0.6(5) . .
C171 N172 C173 C154 179.4(3) . .
C155 C154 C173 N172 -15.6(5) . .
C153 C154 C173 N172 164.4(4) . .
C155 C154 C173 N174 164.4(4) . .
C153 C154 C173 N174 -15.7(5) . .
N172 C173 N174 C175 1.9(5) . .
C154 C173 N174 C175 -178.1(3) . .
C173 N174 C175 N176 -0.1(5) . .
C173 N174 C175 C164 -178.8(3) . .
C163 C164 C175 N174 -164.3(4) . .
C165 C164 C175 N174 18.5(7) . .
C163 C164 C175 N176 16.8(5) . .
C165 C164 C175 N176 -160.4(5) . .
N174 C175 N176 C171 -2.7(5) . .
C164 C175 N176 C171 176.1(3) . .
N172 C171 N176 C175 4.2(5) . .
C144 C171 N176 C175 -174.8(3) . .
C407 C401 C402 C403 -2.9(11) . .
C411 C401 C402 C403 177.3(7) . .
C401 C402 C403 C404 -2.2(12) . .
C402 C403 C404 C405 -0.3(11) . .
C402 C403 C404 C412 -177.9(6) . .
C403 C404 C405 C406 5.9(11) . .
C412 C404 C405 C406 -176.3(7) . .
C404 C405 C406 C410 175.3(7) . .
C404 C405 C406 C407 -5.1(12) . .
C402 C401 C407 C408 -176.2(7) . .
C411 C401 C407 C408 3.6(10) . .
C402 C401 C407 C406 7.0(11) . .
C411 C401 C407 C406 -173.3(7) . .
C410 C406 C407 C408 -0.4(8) . .
C405 C406 C407 C408 180.0(7) . .
C410 C406 C407 C401 176.8(7) . .
C405 C406 C407 C401 -2.8(12) . .
C401 C407 C408 C409 -179.4(7) . .
C406 C407 C408 C409 -2.1(9) . .
C407 C408 C409 C410 3.9(10) . .
C408 C409 C410 C406 -4.2(11) . .
C408 C409 C410 C415 176.5(10) . .
C405 C406 C410 C409 -177.6(7) . .
C407 C406 C410 C409 2.8(9) . .
C405 C406 C410 C415 1.6(15) . .
C407 C406 C410 C415 -178.0(11) . .
C403 C404 C412 C414 104.2(8) . .
C405 C404 C412 C414 -73.7(9) . .
C403 C404 C412 C413 -133.6(10) . .
C405 C404 C412 C413 48.5(11) . .
C507 C501 C502 C503 0.0(12) . .
C511 C501 C502 C503 180.0(9) . .
C501 C502 C503 C504 0.0(16) . .
C502 C503 C504 C505 0.0(13) . .
C502 C503 C504 C512 -180.0(9) . .
C503 C504 C505 C506 0.0(13) . .
C512 C504 C505 C506 179.9(9) . .
C504 C505 C506 C510 180.0(7) . .
C504 C505 C506 C507 0.0(15) . .
C511 C501 C507 C508 0.0(13) . .
C502 C501 C507 C508 -180.0(9) . .
C511 C501 C507 C506 -180.0(8) . .
C502 C501 C507 C506 0.0(12) . .
C505 C506 C507 C508 180.0(9) . .
C510 C506 C507 C508 0.0(10) . .
C505 C506 C507 C501 0.0(14) . .
C510 C506 C507 C501 -180.0(6) . .
C501 C507 C508 C509 180.0(8) . .
C506 C507 C508 C509 0.0(10) . .
C507 C508 C509 C510 0.0(12) . .
C508 C509 C510 C506 0.0(9) . .
C508 C509 C510 C515 180.0(6) . .
C505 C506 C510 C509 -180.0(8) . .
C507 C506 C510 C509 0.0(8) . .
C505 C506 C510 C515 0.0(11) . .
C507 C506 C510 C515 180.0(6) . .
C503 C504 C512 C513 -138(14) . .
C505 C504 C512 C513 42(14) . .
C503 C504 C512 C514 -28(14) . .
C505 C504 C512 C514 152(14) . .
C607 C601 C602 C603 15(8) . .
C611 C601 C602 C603 -174(5) . .
C601 C602 C603 C604 -14(8) . .
C602 C603 C604 C605 8(6) . .
C602 C603 C604 C612 -171(4) . .
C603 C604 C605 C606 4(5) . .
C612 C604 C605 C606 -178(3) . .
C604 C605 C606 C610 176(3) . .
C604 C605 C606 C607 -12(5) . .
C611 C601 C607 C608 5(9) . .
C602 C601 C607 C608 176(6) . .
C611 C601 C607 C606 175(4) . .
C602 C601 C607 C606 -14(7) . .
C605 C606 C607 C608 -173(4) . .
C610 C606 C607 C608 0(5) . .
C605 C606 C607 C601 14(6) . .
C610 C606 C607 C601 -172(4) . .
C601 C607 C608 C609 171(5) . .
C606 C607 C608 C609 -1(6) . .
C607 C608 C609 C610 2(7) . .
C608 C609 C610 C606 -2(5) . .
C608 C609 C610 C615 -180(5) . .
C605 C606 C610 C609 175(3) . .
C607 C606 C610 C609 1(4) . .
C605 C606 C610 C615 -7(4) . .
C607 C606 C610 C615 179(3) . .
C603 C604 C612 C613 -4(4) . .
C605 C604 C612 C613 177(3) . .
C603 C604 C612 C614 -112(3) . .
C605 C604 C612 C614 69(3) . .
C707 C701 C702 C703 11(13) . .
C711 C701 C702 C703 -169(8) . .
C701 C702 C703 C704 -9(13) . .
C702 C703 C704 C705 -1(11) . .
C702 C703 C704 C712 178(7) . .
C703 C704 C705 C706 3(9) . .
C712 C704 C705 C706 -176(5) . .
C704 C705 C706 C710 177(5) . .
C704 C705 C706 C707 5(9) . .
C711 C701 C707 C708 -7(14) . .
C702 C701 C707 C708 172(10) . .
C711 C701 C707 C706 180(6) . .
C702 C701 C707 C706 -1(12) . .
C705 C706 C707 C708 177(7) . .
C710 C706 C707 C708 4(8) . .
C705 C706 C707 C701 -8(9) . .
C710 C706 C707 C701 179(6) . .
C701 C707 C708 C709 179(7) . .
C706 C707 C708 C709 -6(10) . .
C707 C708 C709 C710 8(12) . .
C708 C709 C710 C706 -5(8) . .
C708 C709 C710 C715 -157(8) . .
C705 C706 C710 C709 -173(5) . .
C707 C706 C710 C709 1(6) . .
C705 C706 C710 C715 -17(8) . .
C707 C706 C710 C715 156(5) . .
C703 C704 C712 C713 -97(5) . .
C705 C704 C712 C713 82(5) . .
C703 C704 C712 C714 153(5) . .
C705 C704 C712 C714 -28(5) . .
C95A C90A C91A C92A 54.5(14) . .
C90A C91A C92A C93A -56.6(12) . .
C91A C92A C93A C94A 58.5(13) . .
C92A C93A C94A C95A -59.8(14) . .
C93A C94A C95A C90A 58.0(15) . .
C91A C90A C95A C94A -55.8(16) . .
C95B C90B C91B C92B -43(2) . .
C90B C91B C92B C93B -30(3) . .
C91B C92B C93B C94B 68(3) . .
C92B C93B C94B C95B -12(3) . .
C93B C94B C95B C90B -64(2) . .
C91B C90B C95B C94B 103(2) . .
C92D C90D C91D C92D -64(3) 7_666 .
C90D C91D C92D C90D 60(3) . 7_666
