#------------------------------------------------------------------------------
#$Date: 2019-11-24 20:02:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/59/1555942.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1555942
loop_
_publ_author_name
'Waldhart, Greyson W.'
'Mankad, Neal P.'
'Santarsiero, Bernard D.'
_publ_section_title
;
 Improvements to the Practical Usability of the "Crystalline
 Sponge" Method for Organic Structure Determination.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              6112
_journal_page_last               6115
_journal_paper_doi               10.1021/acs.orglett.6b03119
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C36 H24 I6 N12 Zn3, 2.070(C12 H19 N)'
_chemical_formula_sum            'C60.84 H63.33 I6 N14.07 Zn3'
_chemical_formula_weight         1949.15
_chemical_name_common            'ZnI tris(4-pyridyl)-1,3,5-triazene)2 MOF'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.234(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.538(6)
_cell_length_b                   14.7160(10)
_cell_length_c                   30.585(6)
_cell_measurement_reflns_used    144656
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.280
_cell_measurement_theta_min      1.137
_cell_volume                     16072(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MAR 300mm CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70845
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            139756
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.155
_diffrn_reflns_theta_max         28.098
_diffrn_reflns_theta_min         1.358
_diffrn_source                   'APS 21-ID-D'
_exptl_absorpt_coefficient_mu    3.176
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS local scalinlg'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             7479
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.412
_refine_diff_density_min         -2.476
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       0.00072(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         19652
_refine_ls_number_restraints     561
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0578P)²+553.0012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12947
_reflns_number_total             19652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol6b03119_si_003.cif
_cod_data_source_block           dipab
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1555942
_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.
;
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 0.07660(4) 0.62832(8) 0.09964(4) 0.0528(4) Uani 1 1 d . . . . .
I1 I 0.10888(3) 0.74042(5) 0.05791(3) 0.0678(3) Uani 1 1 d . . . . .
I2 I 0.01914(3) 0.65354(6) 0.13194(3) 0.0710(3) Uani 1 1 d . . . . .
Zn2 Zn 0.37810(4) 0.60034(9) 0.42657(5) 0.0576(4) Uani 1 1 d . . . . .
I3 I 0.39871(3) 0.73219(6) 0.38342(4) 0.0768(3) Uani 1 1 d . . . . .
I4 I 0.35457(4) 0.61669(10) 0.49768(4) 0.1005(4) Uani 1 1 d . . . . .
Zn3 Zn 0.16796(5) -0.14294(8) 0.27650(5) 0.0577(4) Uani 1 1 d . . . . .
I5A I 0.2251(2) -0.2422(4) 0.29346(19) 0.0578(14) Uani 0.61(4) 1 d . . P A 1
I6A I 0.11826(19) -0.1648(3) 0.20270(18) 0.0651(16) Uani 0.61(4) 1 d . . P A 1
I5B I 0.2315(7) -0.2348(11) 0.2982(7) 0.087(3) Uani 0.39(4) 1 d . . P A 2
I6B I 0.1242(7) -0.1666(7) 0.2057(5) 0.103(3) Uani 0.39(4) 1 d . . P A 2
N1 N 0.1159(3) 0.5644(5) 0.1487(3) 0.055(3) Uani 1 1 d . . . . .
C1 C 0.1067(4) 0.4816(8) 0.1614(5) 0.081(5) Uani 1 1 d . . . . .
H1 H 0.0829 0.4569 0.1480 0.097 Uiso 1 1 calc R U . . .
C2 C 0.1303(4) 0.4322(7) 0.1928(5) 0.070(4) Uani 1 1 d . . . . .
H2 H 0.1227 0.3744 0.2015 0.084 Uiso 1 1 calc R U . . .
C3 C 0.1654(3) 0.4658(6) 0.2122(4) 0.055(3) Uani 1 1 d . . . . .
C4 C 0.1743(4) 0.5536(7) 0.2006(4) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.1975 0.5810 0.2142 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1484(4) 0.5993(7) 0.1687(4) 0.061(4) Uani 1 1 d . . . . .
H5 H 0.1544 0.6591 0.1607 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1911(3) 0.4113(7) 0.2461(4) 0.051(3) Uani 1 1 d . . . . .
N6 N 0.1824(3) 0.3255(6) 0.2503(3) 0.052(2) Uani 1 1 d . . . . .
C7 C 0.2069(4) 0.2776(7) 0.2806(4) 0.052(3) Uani 1 1 d . . . . .
N7 N 0.2368(3) 0.3113(5) 0.3081(3) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.2440(3) 0.3989(6) 0.3000(4) 0.049(3) Uani 1 1 d . . . . .
N8 N 0.2232(3) 0.4504(5) 0.2683(3) 0.054(3) Uani 1 1 d . . . . .
C9 C 0.1979(3) 0.1792(7) 0.2831(4) 0.051(3) Uani 1 1 d . . . . .
C10 C 0.1663(4) 0.1441(7) 0.2551(5) 0.064(4) Uani 1 1 d . . . . .
H10 H 0.1498 0.1838 0.2358 0.077 Uiso 1 1 calc R U . . .
C11 C 0.1585(4) 0.0533(8) 0.2546(5) 0.066(4) Uani 1 1 d . . . . .
H11 H 0.1364 0.0310 0.2356 0.079 Uiso 1 1 calc R U . . .
N11 N 0.1820(3) -0.0057(6) 0.2810(4) 0.061(3) Uani 1 1 d . . . . .
C12 C 0.2124(4) 0.0267(7) 0.3081(4) 0.060(3) Uani 1 1 d . . . . .
H12 H 0.2285 -0.0144 0.3270 0.072 Uiso 1 1 calc R U . . .
C13 C 0.2217(3) 0.1188(7) 0.3098(4) 0.059(4) Uani 1 1 d . . . . .
H13 H 0.2441 0.1396 0.3289 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2773(3) 0.4434(7) 0.3281(4) 0.050(3) Uani 1 1 d . . . . .
C15 C 0.3003(3) 0.3962(7) 0.3624(4) 0.056(3) Uani 1 1 d . . . . .
H15 H 0.2965 0.3335 0.3673 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3295(4) 0.4449(7) 0.3898(4) 0.062(4) Uani 1 1 d . . . . .
H16 H 0.3446 0.4144 0.4145 0.074 Uiso 1 1 calc R U . . .
N16 N 0.3371(3) 0.5319(6) 0.3829(3) 0.052(3) Uani 1 1 d . . . . .
C17 C 0.3143(4) 0.5761(7) 0.3485(4) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.3191 0.6382 0.3433 0.070 Uiso 1 1 calc R U . . .
C18 C 0.2846(4) 0.5337(7) 0.3209(4) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.2691 0.5662 0.2972 0.072 Uiso 1 1 calc R U . . .
N2 N 0.0660(3) 0.5155(6) 0.0573(3) 0.057(3) Uani 1 1 d . . . . .
C21 C 0.0350(4) 0.4662(7) 0.0518(4) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.0159 0.4842 0.0668 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0293(3) 0.3892(8) 0.0250(4) 0.053(3) Uani 1 1 d . . . . .
H22 H 0.0069 0.3548 0.0221 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0566(3) 0.3634(7) 0.0027(4) 0.051(3) Uani 1 1 d . . . . .
C24 C 0.0887(4) 0.4122(8) 0.0099(5) 0.065(4) Uani 1 1 d . . . . .
H24 H 0.1087 0.3933 -0.0034 0.078 Uiso 1 1 calc R U . . .
C25 C 0.0928(4) 0.4891(9) 0.0364(5) 0.069(4) Uani 1 1 d . . . . .
H25 H 0.1152 0.5239 0.0398 0.083 Uiso 1 1 calc R U . . .
C26 C 0.0512(3) 0.2817(7) -0.0268(4) 0.051(3) Uani 1 1 d . . . . .
N26 N 0.0744(3) 0.2735(6) -0.0547(3) 0.054(3) Uani 1 1 d . . . . .
C27 C 0.0674(4) 0.2018(7) -0.0818(4) 0.054(3) Uani 1 1 d . . . . .
N27 N 0.0392(3) 0.1409(6) -0.0826(3) 0.053(3) Uani 1 1 d . . . . .
C28 C 0.0188(4) 0.1582(8) -0.0533(4) 0.059(3) Uani 1 1 d . . . . .
N28 N 0.0229(3) 0.2247(6) -0.0236(3) 0.055(3) Uani 1 1 d . . . . .
C29 C 0.0930(4) 0.1855(8) -0.1125(4) 0.060(3) Uani 1 1 d . . . . .
C30 C 0.1214(4) 0.2440(8) -0.1139(5) 0.066(4) Uani 1 1 d . . . . .
H30 H 0.1258 0.2950 -0.0944 0.079 Uiso 1 1 calc R U . . .
C31 C 0.1445(5) 0.2279(8) -0.1450(5) 0.068(4) Uani 1 1 d . . . . .
H31 H 0.1647 0.2679 -0.1458 0.082 Uiso 1 1 calc R U . . .
N31 N 0.1384(3) 0.1578(6) -0.1733(3) 0.056(3) Uani 1 1 d . . . . .
C32 C 0.1126(4) 0.0988(9) -0.1700(5) 0.069(4) Uani 1 1 d . . . . .
H32 H 0.1099 0.0462 -0.1884 0.083 Uiso 1 1 calc R U . . .
C33 C 0.0894(4) 0.1105(9) -0.1410(5) 0.067(4) Uani 1 1 d . . . . .
H33 H 0.0704 0.0668 -0.1401 0.080 Uiso 1 1 calc R U . . .
C34 C -0.0152(3) 0.0995(7) -0.0570(4) 0.055(3) Uani 1 1 d . . . . .
C35 C -0.0327(4) 0.0619(11) -0.0969(5) 0.075(4) Uani 1 1 d . . . . .
H35 H -0.0228 0.0707 -0.1229 0.090 Uiso 1 1 calc R U . . .
C36 C -0.0649(5) 0.0108(10) -0.0991(5) 0.082(5) Uani 1 1 d . . . . .
H36 H -0.0780 -0.0097 -0.1276 0.099 Uiso 1 1 calc R U . . .
N36 N -0.0779(3) -0.0102(7) -0.0644(4) 0.059(3) Uani 1 1 d . . . . .
C37 C -0.0619(3) 0.0295(7) -0.0249(4) 0.055(3) Uani 1 1 d . . . . .
H37 H -0.0724 0.0183 0.0005 0.066 Uiso 1 1 calc R U . . .
C38 C -0.0317(4) 0.0844(8) -0.0202(4) 0.061(4) Uani 1 1 d . . . . .
H38 H -0.0217 0.1124 0.0078 0.074 Uiso 1 1 calc R U . . .
N41 N 0.1998(5) -0.0548(13) 0.4157(7) 0.128(7) Uani 0.899(12) 1 d D U P . .
H41A H 0.2045 -0.1119 0.4105 0.154 Uiso 0.899(12) 1 calc R U P . .
H41B H 0.1769 -0.0383 0.4173 0.154 Uiso 0.899(12) 1 calc R U P . .
C41 C 0.2286(5) 0.0102(13) 0.4216(7) 0.097(5) Uani 0.899(12) 1 d D U P . .
C42 C 0.2648(5) -0.0160(12) 0.4191(6) 0.085(4) Uani 0.899(12) 1 d D U P . .
C43 C 0.2907(5) 0.0556(13) 0.4216(6) 0.086(5) Uani 0.899(12) 1 d D U P . .
H43 H 0.3154 0.0413 0.4188 0.104 Uiso 0.899(12) 1 calc R U P . .
C44 C 0.2822(6) 0.1444(14) 0.4280(7) 0.096(5) Uani 0.899(12) 1 d D U P . .
H44 H 0.3012 0.1894 0.4299 0.115 Uiso 0.899(12) 1 calc R U P . .
C45 C 0.2461(6) 0.1702(15) 0.4315(7) 0.108(6) Uani 0.899(12) 1 d D U P . .
H45 H 0.2407 0.2318 0.4369 0.129 Uiso 0.899(12) 1 calc R U P . .
C46 C 0.2176(6) 0.1026(15) 0.4270(8) 0.117(6) Uani 0.899(12) 1 d D U P . .
C47 C 0.2731(6) -0.1081(14) 0.4133(7) 0.104(6) Uani 0.899(12) 1 d D U P . .
H47 H 0.2508 -0.1335 0.3920 0.125 Uiso 0.899(12) 1 calc R U P . .
C48 C 0.2771(10) -0.1623(19) 0.4545(10) 0.167(11) Uani 0.899(12) 1 d D U P . .
H48A H 0.2829 -0.2254 0.4482 0.250 Uiso 0.899(12) 1 calc R U P . .
H48B H 0.2975 -0.1374 0.4774 0.250 Uiso 0.899(12) 1 calc R U P . .
H48C H 0.2537 -0.1602 0.4652 0.250 Uiso 0.899(12) 1 calc R U P . .
C49 C 0.3057(6) -0.1291(19) 0.3940(8) 0.125(8) Uani 0.899(12) 1 d D U P . .
H49A H 0.3082 -0.1952 0.3918 0.187 Uiso 0.899(12) 1 calc R U P . .
H49B H 0.3022 -0.1022 0.3641 0.187 Uiso 0.899(12) 1 calc R U P . .
H49C H 0.3283 -0.1041 0.4132 0.187 Uiso 0.899(12) 1 calc R U P . .
C50 C 0.1775(8) 0.120(2) 0.4339(10) 0.150(8) Uani 0.899(12) 1 d D U P . .
H50 H 0.1682 0.0608 0.4437 0.180 Uiso 0.899(12) 1 calc R U P . .
C51 C 0.1757(9) 0.183(2) 0.4669(10) 0.172(12) Uani 0.899(12) 1 d D U P . .
H51A H 0.1917 0.1632 0.4952 0.259 Uiso 0.899(12) 1 calc R U P . .
H51B H 0.1844 0.2420 0.4583 0.259 Uiso 0.899(12) 1 calc R U P . .
H51C H 0.1498 0.1883 0.4706 0.259 Uiso 0.899(12) 1 calc R U P . .
C52 C 0.1554(10) 0.139(3) 0.3904(12) 0.205(14) Uani 0.899(12) 1 d D U P . .
H52A H 0.1586 0.0906 0.3696 0.308 Uiso 0.899(12) 1 calc R U P . .
H52B H 0.1289 0.1434 0.3920 0.308 Uiso 0.899(12) 1 calc R U P . .
H52C H 0.1635 0.1971 0.3797 0.308 Uiso 0.899(12) 1 calc R U P . .
N61 N 0.1677(7) 0.4516(17) -0.1831(7) 0.130(8) Uani 0.789(13) 1 d D U P . .
H61A H 0.1923 0.4503 -0.1759 0.156 Uiso 0.789(13) 1 calc R U P . .
H61B H 0.1560 0.4408 -0.2108 0.156 Uiso 0.789(13) 1 calc R U P . .
C61 C 0.1472(6) 0.4710(18) -0.1505(7) 0.107(6) Uani 0.789(13) 1 d D U P . .
C62 C 0.1681(6) 0.4874(16) -0.1074(7) 0.108(6) Uani 0.789(13) 1 d D U P . .
C63 C 0.1460(7) 0.513(2) -0.0766(8) 0.128(7) Uani 0.789(13) 1 d D U P . .
H63 H 0.1579 0.5290 -0.0469 0.153 Uiso 0.789(13) 1 calc R U P . .
C64 C 0.1079(8) 0.515(2) -0.0889(9) 0.145(8) Uani 0.789(13) 1 d D U P . .
H64 H 0.0945 0.5316 -0.0668 0.174 Uiso 0.789(13) 1 calc R U P . .
C65 C 0.0869(8) 0.493(2) -0.1317(9) 0.148(8) Uani 0.789(13) 1 d D U P . .
H65 H 0.0603 0.4918 -0.1377 0.178 Uiso 0.789(13) 1 calc R U P . .
C66 C 0.1071(7) 0.473(2) -0.1659(8) 0.124(7) Uani 0.789(13) 1 d D U P . .
C67 C 0.2070(7) 0.4887(18) -0.0940(9) 0.122(7) Uani 0.789(13) 1 d D U P . .
H67 H 0.2157 0.5142 -0.1204 0.146 Uiso 0.789(13) 1 calc R U P . .
C68 C 0.2268(9) 0.401(2) -0.0852(10) 0.136(10) Uani 0.789(13) 1 d D U P . .
H68A H 0.2538 0.4125 -0.0762 0.204 Uiso 0.789(13) 1 calc R U P . .
H68B H 0.2182 0.3692 -0.0613 0.204 Uiso 0.789(13) 1 calc R U P . .
H68C H 0.2217 0.3643 -0.1125 0.204 Uiso 0.789(13) 1 calc R U P . .
C69 C 0.2250(10) 0.547(2) -0.0563(12) 0.180(14) Uani 0.789(13) 1 d D U P . .
H69A H 0.2523 0.5406 -0.0512 0.270 Uiso 0.789(13) 1 calc R U P . .
H69B H 0.2182 0.6110 -0.0635 0.270 Uiso 0.789(13) 1 calc R U P . .
H69C H 0.2164 0.5297 -0.0292 0.270 Uiso 0.789(13) 1 calc R U P . .
C70 C 0.0879(9) 0.445(2) -0.2145(10) 0.161(9) Uani 0.789(13) 1 d D U P . .
H70 H 0.1071 0.4393 -0.2334 0.193 Uiso 0.789(13) 1 calc R U P . .
C71 C 0.0672(12) 0.364(2) -0.2166(12) 0.189(15) Uani 0.789(13) 1 d D U P . .
H71A H 0.0841 0.3134 -0.2058 0.283 Uiso 0.789(13) 1 calc R U P . .
H71B H 0.0487 0.3699 -0.1978 0.283 Uiso 0.789(13) 1 calc R U P . .
H71C H 0.0544 0.3525 -0.2476 0.283 Uiso 0.789(13) 1 calc R U P . .
C72 C 0.0623(14) 0.519(3) -0.2307(16) 0.254(19) Uani 0.789(13) 1 d D U P . .
H72A H 0.0765 0.5759 -0.2294 0.382 Uiso 0.789(13) 1 calc R U P . .
H72B H 0.0495 0.5069 -0.2617 0.382 Uiso 0.789(13) 1 calc R U P . .
H72C H 0.0438 0.5243 -0.2119 0.382 Uiso 0.789(13) 1 calc R U P . .
N81 N -0.0400(13) -0.043(4) -0.2017(19) 0.167(18) Uani 0.382(12) 1 d D U P B -1
H81A H -0.0522 0.0035 -0.2163 0.200 Uiso 0.382(12) 1 calc R U P B -1
H81B H -0.0502 -0.0742 -0.1829 0.200 Uiso 0.382(12) 1 calc R U P B -1
C81 C -0.0043(14) -0.066(4) -0.208(2) 0.155(12) Uani 0.382(12) 1 d D U P B -1
C82 C 0.0091(14) -0.010(3) -0.2391(17) 0.145(12) Uani 0.382(12) 1 d D U P B -1
C83 C 0.0408(16) -0.049(4) -0.2521(19) 0.155(13) Uani 0.382(12) 1 d D U P B -1
H83 H 0.0472 -0.0272 -0.2788 0.186 Uiso 0.382(12) 1 calc R U P B -1
C84 C 0.0626(14) -0.115(4) -0.228(2) 0.164(14) Uani 0.382(12) 1 d D U P B -1
H84 H 0.0874 -0.1239 -0.2319 0.197 Uiso 0.382(12) 1 calc R U P B -1
C85 C 0.0491(15) -0.171(4) -0.197(2) 0.170(14) Uani 0.382(12) 1 d D U P B -1
H85 H 0.0623 -0.2233 -0.1845 0.204 Uiso 0.382(12) 1 calc R U P B -1
C86 C 0.0144(14) -0.144(4) -0.1858(19) 0.162(13) Uani 0.382(12) 1 d D U P B -1
C87 C -0.003(2) 0.079(2) -0.250(2) 0.144(12) Uani 0.382(12) 1 d D U P B -1
H87 H -0.0304 0.0721 -0.2609 0.172 Uiso 0.382(12) 1 calc R U P B -1
C88 C 0.000(2) 0.148(4) -0.214(3) 0.123(18) Uani 0.382(12) 1 d D U P B -1
H88A H -0.0093 0.2059 -0.2278 0.185 Uiso 0.382(12) 1 calc R U P B -1
H88B H -0.0146 0.1288 -0.1928 0.185 Uiso 0.382(12) 1 calc R U P B -1
H88C H 0.0265 0.1547 -0.1992 0.185 Uiso 0.382(12) 1 calc R U P B -1
C89 C 0.009(3) 0.126(5) -0.287(3) 0.16(2) Uani 0.382(12) 1 d D U P B -1
H89A H -0.0013 0.1875 -0.2899 0.245 Uiso 0.382(12) 1 calc R U P B -1
H89B H 0.0367 0.1300 -0.2804 0.245 Uiso 0.382(12) 1 calc R U P B -1
H89C H 0.0006 0.0924 -0.3147 0.245 Uiso 0.382(12) 1 calc R U P B -1
C90 C -0.0006(14) -0.195(3) -0.1486(16) 0.161(14) Uani 0.382(12) 1 d D U P B -1
H90 H -0.0271 -0.1765 -0.1497 0.194 Uiso 0.382(12) 1 calc R U P B -1
C91 C 0.021(2) -0.181(5) -0.1056(16) 0.16(2) Uani 0.382(12) 1 d D U P B -1
H91A H 0.0199 -0.1164 -0.0979 0.235 Uiso 0.382(12) 1 calc R U P B -1
H91B H 0.0105 -0.2173 -0.0841 0.235 Uiso 0.382(12) 1 calc R U P B -1
H91C H 0.0467 -0.1989 -0.1045 0.235 Uiso 0.382(12) 1 calc R U P B -1
C92 C 0.000(2) -0.290(4) -0.161(2) 0.19(2) Uani 0.382(12) 1 d D U P B -1
H92A H -0.0151 -0.2986 -0.1913 0.282 Uiso 0.382(12) 1 calc R U P B -1
H92B H 0.0259 -0.3088 -0.1603 0.282 Uiso 0.382(12) 1 calc R U P B -1
H92C H -0.0103 -0.3271 -0.1399 0.282 Uiso 0.382(12) 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2930 1.4330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4440 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N2 95.6(3) . .
N1 Zn1 I1 109.7(3) . .
N2 Zn1 I1 104.6(3) . .
N1 Zn1 I2 106.8(3) . .
N2 Zn1 I2 107.3(3) . .
I1 Zn1 I2 128.06(6) . .
N16 Zn2 N36 102.3(4) . 8_556
N16 Zn2 I4 105.9(3) . .
N36 Zn2 I4 110.3(3) 8_556 .
N16 Zn2 I3 107.0(3) . .
N36 Zn2 I3 104.6(3) 8_556 .
I4 Zn2 I3 124.60(7) . .
N31 Zn3 N11 102.3(4) 6_556 .
N31 Zn3 I6B 107.4(5) 6_556 .
N11 Zn3 I6B 107.7(4) . .
N31 Zn3 I5A 109.1(3) 6_556 .
N11 Zn3 I5A 111.6(4) . .
N31 Zn3 I6A 104.7(3) 6_556 .
N11 Zn3 I6A 107.1(3) . .
I5A Zn3 I6A 120.33(19) . .
N31 Zn3 I5B 109.1(4) 6_556 .
N11 Zn3 I5B 106.8(6) . .
I6B Zn3 I5B 121.8(4) . .
C5 N1 C1 118.4(9) . .
C5 N1 Zn1 125.2(7) . .
C1 N1 Zn1 116.4(8) . .
N1 C1 C2 121.9(11) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 120.3(11) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 117.8(10) . .
C2 C3 C6 120.1(10) . .
C4 C3 C6 122.0(10) . .
C5 C4 C3 117.8(10) . .
C5 C4 H4 121.1 . .
C3 C4 H4 121.1 . .
N1 C5 C4 123.5(10) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N6 C6 N8 124.2(9) . .
N6 C6 C3 117.1(9) . .
N8 C6 C3 118.5(9) . .
C6 N6 C7 115.4(9) . .
N7 C7 N6 125.5(9) . .
N7 C7 C9 119.5(9) . .
N6 C7 C9 114.9(9) . .
C7 N7 C8 114.1(8) . .
N8 C8 N7 124.9(9) . .
N8 C8 C14 116.2(9) . .
N7 C8 C14 118.9(9) . .
C8 N8 C6 115.0(9) . .
C13 C9 C10 117.6(10) . .
C13 C9 C7 122.5(10) . .
C10 C9 C7 119.7(9) . .
C11 C10 C9 121.1(11) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
N11 C11 C10 121.1(12) . .
N11 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C12 N11 C11 118.8(10) . .
C12 N11 Zn3 123.4(7) . .
C11 N11 Zn3 117.8(9) . .
N11 C12 C13 122.4(10) . .
N11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C9 C13 C12 119.1(10) . .
C9 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C18 C14 C15 119.7(10) . .
C18 C14 C8 119.6(9) . .
C15 C14 C8 120.6(10) . .
C14 C15 C16 117.3(10) . .
C14 C15 H15 121.3 . .
C16 C15 H15 121.3 . .
N16 C16 C15 123.5(9) . .
N16 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
C16 N16 C17 117.8(9) . .
C16 N16 Zn2 121.1(7) . .
C17 N16 Zn2 120.8(7) . .
N16 C17 C18 122.1(10) . .
N16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C17 C18 C14 119.6(10) . .
C17 C18 H18 120.2 . .
C14 C18 H18 120.2 . .
C21 N2 C25 118.3(10) . .
C21 N2 Zn1 123.7(9) . .
C25 N2 Zn1 117.9(8) . .
N2 C21 C22 122.5(13) . .
N2 C21 H21 118.7 . .
C22 C21 H21 118.7 . .
C23 C22 C21 119.1(12) . .
C23 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C24 C23 C22 117.8(11) . .
C24 C23 C26 121.7(13) . .
C22 C23 C26 120.4(11) . .
C23 C24 C25 120.9(14) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
N2 C25 C24 121.2(13) . .
N2 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
N26 C26 N28 126.2(10) . .
N26 C26 C23 116.2(11) . .
N28 C26 C23 117.5(12) . .
C26 N26 C27 114.0(11) . .
N26 C27 N27 125.2(13) . .
N26 C27 C29 117.4(11) . .
N27 C27 C29 117.4(10) . .
C28 N27 C27 113.5(10) . .
N27 C28 N28 128.2(12) . .
N27 C28 C34 114.8(10) . .
N28 C28 C34 116.8(14) . .
C28 N28 C26 112.8(12) . .
C30 C29 C33 117.2(14) . .
C30 C29 C27 120.5(11) . .
C33 C29 C27 122.3(13) . .
C29 C30 C31 118.8(11) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
N31 C31 C30 121.6(13) . .
N31 C31 H31 119.2 . .
C30 C31 H31 119.2 . .
C32 N31 C31 119.3(13) . .
C32 N31 Zn3 119.1(8) . 6
C31 N31 Zn3 121.5(10) . 6
N31 C32 C33 121.8(11) . .
N31 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
C32 C33 C29 121.0(13) . .
C32 C33 H33 119.5 . .
C29 C33 H33 119.5 . .
C35 C34 C38 116.8(12) . .
C35 C34 C28 121.7(14) . .
C38 C34 C28 121.4(10) . .
C34 C35 C36 119.7(15) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
N36 C36 C35 123.3(12) . .
N36 C36 H36 118.4 . .
C35 C36 H36 118.4 . .
C36 N36 C37 117.6(11) . .
C36 N36 Zn2 117.4(8) . 8_455
C37 N36 Zn2 125.0(10) . 8_455
C38 C37 N36 122.7(14) . .
C38 C37 H37 118.6 . .
N36 C37 H37 118.6 . .
C37 C38 C34 119.3(11) . .
C37 C38 H38 120.3 . .
C34 C38 H38 120.3 . .
C41 N41 H41A 120.0 . .
C41 N41 H41B 120.0 . .
H41A N41 H41B 120.0 . .
C42 C41 N41 119.9(17) . .
C42 C41 C46 123.9(18) . .
N41 C41 C46 116.0(18) . .
C41 C42 C43 115.2(17) . .
C41 C42 C47 120.3(17) . .
C43 C42 C47 124.5(18) . .
C44 C43 C42 123.7(18) . .
C44 C43 H43 118.2 . .
C42 C43 H43 118.2 . .
C43 C44 C45 121.0(19) . .
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C44 C45 C46 119.0(19) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
C45 C46 C41 117.0(19) . .
C45 C46 C50 125(2) . .
C41 C46 C50 118(2) . .
C42 C47 C49 118(2) . .
C42 C47 C48 113.5(19) . .
C49 C47 C48 107(2) . .
C42 C47 H47 106.0 . .
C49 C47 H47 106.0 . .
C48 C47 H47 106.0 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 C52 116(3) . .
C51 C50 C46 114(2) . .
C52 C50 C46 106(2) . .
C51 C50 H50 107.0 . .
C52 C50 H50 107.0 . .
C46 C50 H50 107.0 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C61 N61 H61A 120.0 . .
C61 N61 H61B 120.0 . .
H61A N61 H61B 120.0 . .
N61 C61 C62 116(2) . .
N61 C61 C66 116(2) . .
C62 C61 C66 128(2) . .
C67 C62 C61 127(2) . .
C67 C62 C63 119(2) . .
C61 C62 C63 114(2) . .
C64 C63 C62 121(2) . .
C64 C63 H63 119.5 . .
C62 C63 H63 119.5 . .
C63 C64 C65 125(2) . .
C63 C64 H64 117.4 . .
C65 C64 H64 117.4 . .
C64 C65 C66 117(2) . .
C64 C65 H65 121.3 . .
C66 C65 H65 121.3 . .
C65 C66 C61 114(2) . .
C65 C66 C70 124(2) . .
C61 C66 C70 122(2) . .
C62 C67 C68 118(2) . .
C62 C67 C69 120(2) . .
C68 C67 C69 104(2) . .
C62 C67 H67 104.2 . .
C68 C67 H67 104.2 . .
C69 C67 H67 104.2 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 C70 C72 109(3) . .
C71 C70 C66 113(3) . .
C72 C70 C66 105(3) . .
C71 C70 H70 110.1 . .
C72 C70 H70 110.1 . .
C66 C70 H70 110.1 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C81 N81 H81A 120.0 . .
C81 N81 H81B 120.0 . .
H81A N81 H81B 120.0 . .
N81 C81 C82 115(3) . .
N81 C81 C86 119(3) . .
C82 C81 C86 126(2) . .
C87 C82 C81 124(3) . .
C87 C82 C83 122(3) . .
C81 C82 C83 112(2) . .
C84 C83 C82 123(3) . .
C84 C83 H83 118.5 . .
C82 C83 H83 118.5 . .
C83 C84 C85 122(3) . .
C83 C84 H84 119.2 . .
C85 C84 H84 119.2 . .
C84 C85 C86 117(3) . .
C84 C85 H85 121.5 . .
C86 C85 H85 121.5 . .
C85 C86 C81 117(2) . .
C85 C86 C90 121(3) . .
C81 C86 C90 122(3) . .
C82 C87 C88 120(4) . .
C82 C87 C89 120(3) . .
C88 C87 C89 104(3) . .
C82 C87 H87 103.2 . .
C88 C87 H87 103.2 . .
C89 C87 H87 103.2 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C91 C90 C92 111(3) . .
C91 C90 C86 114(3) . .
C92 C90 C86 104(3) . .
C91 C90 H90 109.2 . .
C92 C90 H90 109.2 . .
C86 C90 H90 109.2 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C90 C92 H92A 109.5 . .
C90 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C90 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.069(8) .
Zn1 N2 2.090(9) .
Zn1 I1 2.5258(18) .
Zn1 I2 2.530(2) .
Zn2 N16 2.049(8) .
Zn2 N36 2.057(10) 8_556
Zn2 I4 2.514(2) .
Zn2 I3 2.5484(18) .
Zn3 N31 2.067(12) 6_556
Zn3 N11 2.081(9) .
Zn3 I6B 2.43(2) .
Zn3 I5A 2.511(8) .
Zn3 I6A 2.600(5) .
Zn3 I5B 2.646(19) .
N1 C5 1.321(15) .
N1 C1 1.343(15) .
C1 C2 1.359(15) .
C1 H1 0.9500 .
C2 C3 1.384(16) .
C2 H2 0.9500 .
C3 C4 1.398(15) .
C3 C6 1.480(14) .
C4 C5 1.382(14) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 N6 1.316(13) .
C6 N8 1.351(14) .
N6 C7 1.346(13) .
C7 N7 1.323(13) .
C7 C9 1.491(14) .
N7 C8 1.350(13) .
C8 N8 1.334(12) .
C8 C14 1.484(14) .
C9 C13 1.382(14) .
C9 C10 1.384(16) .
C10 C11 1.366(16) .
C10 H10 0.9500 .
C11 N11 1.356(15) .
C11 H11 0.9500 .
N11 C12 1.328(16) .
C12 C13 1.395(15) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C18 1.381(15) .
C14 C15 1.385(14) .
C15 C16 1.404(15) .
C15 H15 0.9500 .
C16 N16 1.336(14) .
C16 H16 0.9500 .
N16 C17 1.361(12) .
C17 C18 1.375(15) .
C17 H17 0.9500 .
C18 H18 0.9500 .
N2 C21 1.326(16) .
N2 C25 1.339(18) .
C21 C22 1.388(15) .
C21 H21 0.9500 .
C22 C23 1.375(18) .
C22 H22 0.9500 .
C23 C24 1.353(18) .
C23 C26 1.490(14) .
C24 C25 1.381(16) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 N26 1.330(17) .
C26 N28 1.351(16) .
N26 C27 1.331(14) .
C27 N27 1.363(16) .
C27 C29 1.48(2) .
N27 C28 1.304(18) .
C28 N28 1.322(14) .
C28 C34 1.496(17) .
C29 C30 1.355(19) .
C29 C33 1.394(16) .
C30 C31 1.42(2) .
C30 H30 0.9500 .
C31 N31 1.333(14) .
C31 H31 0.9500 .
N31 C32 1.300(17) .
N31 Zn3 2.068(12) 6
C32 C33 1.37(2) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.367(16) .
C34 C38 1.40(2) .
C35 C36 1.38(2) .
C35 H35 0.9500 .
C36 N36 1.29(2) .
C36 H36 0.9500 .
N36 C37 1.358(13) .
N36 Zn2 2.057(10) 8_455
C37 C38 1.351(18) .
C37 H37 0.9500 .
C38 H38 0.9500 .
N41 C41 1.40(2) .
N41 H41A 0.8800 .
N41 H41B 0.8800 .
C41 C42 1.40(2) .
C41 C46 1.44(2) .
C42 C43 1.41(2) .
C42 C47 1.41(2) .
C43 C44 1.37(2) .
C43 H43 0.9500 .
C44 C45 1.40(3) .
C44 H44 0.9500 .
C45 C46 1.43(3) .
C45 H45 0.9500 .
C46 C50 1.54(3) .
C47 C49 1.47(3) .
C47 C48 1.47(3) .
C47 H47 1.0000 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.38(3) .
C50 C52 1.43(3) .
C50 H50 1.0000 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
N61 C61 1.40(2) .
N61 H61A 0.8800 .
N61 H61B 0.8800 .
C61 C62 1.40(2) .
C61 C66 1.44(3) .
C62 C67 1.39(2) .
C62 C63 1.41(2) .
C63 C64 1.36(3) .
C63 H63 0.9500 .
C64 C65 1.41(3) .
C64 H64 0.9500 .
C65 C66 1.43(3) .
C65 H65 0.9500 .
C66 C70 1.56(3) .
C67 C68 1.47(3) .
C67 C69 1.48(3) .
C67 H67 1.0000 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.40(3) .
C70 C72 1.45(3) .
C70 H70 1.0000 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
N81 C81 1.41(2) .
N81 H81A 0.8800 .
N81 H81B 0.8800 .
C81 C82 1.41(3) .
C81 C86 1.44(3) .
C82 C87 1.40(3) .
C82 C83 1.42(3) .
C83 C84 1.38(3) .
C83 H83 0.9500 .
C84 C85 1.41(3) .
C84 H84 0.9500 .
C85 C86 1.44(3) .
C85 H85 0.9500 .
C86 C90 1.56(3) .
C87 C88 1.47(3) .
C87 C89 1.48(3) .
C87 H87 1.0000 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 C91 1.40(3) .
C90 C92 1.45(4) .
C90 H90 1.0000 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
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
C5 N1 C1 C2 -2(2) . .
Zn1 N1 C1 C2 179.0(13) . .
N1 C1 C2 C3 -1(3) . .
C1 C2 C3 C4 4(2) . .
C1 C2 C3 C6 -179.4(15) . .
C2 C3 C4 C5 -3(2) . .
C6 C3 C4 C5 -179.8(13) . .
C1 N1 C5 C4 3(2) . .
Zn1 N1 C5 C4 -178.4(11) . .
C3 C4 C5 N1 0(2) . .
C2 C3 C6 N6 13(2) . .
C4 C3 C6 N6 -171.1(13) . .
C2 C3 C6 N8 -172.0(13) . .
C4 C3 C6 N8 4(2) . .
N8 C6 N6 C7 3(2) . .
C3 C6 N6 C7 178.5(12) . .
C6 N6 C7 N7 5(2) . .
C6 N6 C7 C9 -176.5(12) . .
N6 C7 N7 C8 -8(2) . .
C9 C7 N7 C8 174.3(12) . .
C7 N7 C8 N8 1.4(19) . .
C7 N7 C8 C14 -178.6(12) . .
N7 C8 N8 C6 6.1(19) . .
C14 C8 N8 C6 -173.9(11) . .
N6 C6 N8 C8 -9(2) . .
C3 C6 N8 C8 176.4(12) . .
N7 C7 C9 C13 -7(2) . .
N6 C7 C9 C13 174.5(13) . .
N7 C7 C9 C10 178.7(13) . .
N6 C7 C9 C10 0.4(19) . .
C13 C9 C10 C11 2(2) . .
C7 C9 C10 C11 176.1(14) . .
C9 C10 C11 N11 -2(2) . .
C10 C11 N11 C12 1(2) . .
C10 C11 N11 Zn3 -178.5(12) . .
C11 N11 C12 C13 -1(2) . .
Zn3 N11 C12 C13 178.5(11) . .
C10 C9 C13 C12 -2(2) . .
C7 C9 C13 C12 -175.9(13) . .
N11 C12 C13 C9 2(2) . .
N8 C8 C14 C18 1.4(19) . .
N7 C8 C14 C18 -178.5(13) . .
N8 C8 C14 C15 179.0(13) . .
N7 C8 C14 C15 -1.0(19) . .
C18 C14 C15 C16 3(2) . .
C8 C14 C15 C16 -175.0(13) . .
C14 C15 C16 N16 -4(2) . .
C15 C16 N16 C17 3(2) . .
C15 C16 N16 Zn2 176.2(11) . .
C16 N16 C17 C18 -1(2) . .
Zn2 N16 C17 C18 -174.4(11) . .
N16 C17 C18 C14 0(2) . .
C15 C14 C18 C17 -1(2) . .
C8 C14 C18 C17 176.6(13) . .
C25 N2 C21 C22 -0.6(17) . .
Zn1 N2 C21 C22 -177.2(8) . .
N2 C21 C22 C23 -0.8(17) . .
C21 C22 C23 C24 3.3(16) . .
C21 C22 C23 C26 -179.3(10) . .
C22 C23 C24 C25 -4.4(19) . .
C26 C23 C24 C25 178.3(12) . .
C21 N2 C25 C24 0(2) . .
Zn1 N2 C25 C24 176.3(11) . .
C23 C24 C25 N2 3(2) . .
C24 C23 C26 N26 -17.7(16) . .
C22 C23 C26 N26 165.0(10) . .
C24 C23 C26 N28 164.1(11) . .
C22 C23 C26 N28 -13.2(15) . .
N28 C26 N26 C27 1.0(16) . .
C23 C26 N26 C27 -177.0(9) . .
C26 N26 C27 N27 0.8(16) . .
C26 N26 C27 C29 -177.4(10) . .
N26 C27 N27 C28 -0.6(16) . .
C29 C27 N27 C28 177.5(10) . .
C27 N27 C28 N28 -1.5(17) . .
C27 N27 C28 C34 172.9(9) . .
N27 C28 N28 C26 2.9(17) . .
C34 C28 N28 C26 -171.4(9) . .
N26 C26 N28 C28 -2.7(15) . .
C23 C26 N28 C28 175.3(9) . .
N26 C27 C29 C30 -2.6(17) . .
N27 C27 C29 C30 179.1(11) . .
N26 C27 C29 C33 177.2(11) . .
N27 C27 C29 C33 -1.1(17) . .
C33 C29 C30 C31 2.5(19) . .
C27 C29 C30 C31 -177.7(12) . .
C29 C30 C31 N31 1(2) . .
C30 C31 N31 C32 -5(2) . .
C30 C31 N31 Zn3 172.6(10) . 6
C31 N31 C32 C33 6(2) . .
Zn3 N31 C32 C33 -172.4(11) 6 .
N31 C32 C33 C29 -2(2) . .
C30 C29 C33 C32 -2(2) . .
C27 C29 C33 C32 177.8(13) . .
N27 C28 C34 C35 -27.8(17) . .
N28 C28 C34 C35 147.3(13) . .
N27 C28 C34 C38 155.6(11) . .
N28 C28 C34 C38 -29.4(16) . .
C38 C34 C35 C36 -1(2) . .
C28 C34 C35 C36 -177.5(13) . .
C34 C35 C36 N36 -6(3) . .
C35 C36 N36 C37 9(2) . .
C35 C36 N36 Zn2 -172.1(13) . 8_455
C36 N36 C37 C38 -4.7(18) . .
Zn2 N36 C37 C38 176.1(9) 8_455 .
N36 C37 C38 C34 -1.8(17) . .
C35 C34 C38 C37 4.4(17) . .
C28 C34 C38 C37 -178.8(10) . .
N41 C41 C42 C43 174.8(18) . .
C46 C41 C42 C43 -1(3) . .
N41 C41 C42 C47 -4(3) . .
C46 C41 C42 C47 -179(2) . .
C41 C42 C43 C44 3(3) . .
C47 C42 C43 C44 -179.0(19) . .
C42 C43 C44 C45 -1(3) . .
C43 C44 C45 C46 -2(3) . .
C44 C45 C46 C41 4(3) . .
C44 C45 C46 C50 175(2) . .
C42 C41 C46 C45 -2(3) . .
N41 C41 C46 C45 -178(2) . .
C42 C41 C46 C50 -174(2) . .
N41 C41 C46 C50 10(3) . .
C41 C42 C47 C49 157(2) . .
C43 C42 C47 C49 -21(3) . .
C41 C42 C47 C48 -77(3) . .
C43 C42 C47 C48 104(3) . .
C45 C46 C50 C51 -34(4) . .
C41 C46 C50 C51 137(3) . .
C45 C46 C50 C52 94(3) . .
C41 C46 C50 C52 -95(3) . .
N61 C61 C62 C67 2(4) . .
C66 C61 C62 C67 -177(3) . .
N61 C61 C62 C63 176(2) . .
C66 C61 C62 C63 -3(4) . .
C67 C62 C63 C64 178(3) . .
C61 C62 C63 C64 4(4) . .
C62 C63 C64 C65 -1(6) . .
C63 C64 C65 C66 -4(6) . .
C64 C65 C66 C61 4(5) . .
C64 C65 C66 C70 178(3) . .
N61 C61 C66 C65 -180(3) . .
C62 C61 C66 C65 -1(5) . .
N61 C61 C66 C70 6(4) . .
C62 C61 C66 C70 -175(3) . .
C61 C62 C67 C68 -81(4) . .
C63 C62 C67 C68 106(3) . .
C61 C62 C67 C69 150(3) . .
C63 C62 C67 C69 -23(4) . .
C65 C66 C70 C71 -61(4) . .
C61 C66 C70 C71 112(4) . .
C65 C66 C70 C72 57(4) . .
C61 C66 C70 C72 -130(3) . .
N81 C81 C82 C87 24(10) . .
C86 C81 C82 C87 -159(7) . .
N81 C81 C82 C83 -167(6) . .
C86 C81 C82 C83 10(10) . .
C87 C82 C83 C84 151(7) . .
C81 C82 C83 C84 -19(9) . .
C82 C83 C84 C85 21(12) . .
C83 C84 C85 C86 -12(12) . .
C84 C85 C86 C81 3(11) . .
C84 C85 C86 C90 -174(6) . .
N81 C81 C86 C85 174(7) . .
C82 C81 C86 C85 -3(12) . .
N81 C81 C86 C90 -10(10) . .
C82 C81 C86 C90 174(6) . .
C81 C82 C87 C88 56(8) . .
C83 C82 C87 C88 -112(6) . .
C81 C82 C87 C89 -172(7) . .
C83 C82 C87 C89 20(7) . .
C85 C86 C90 C91 69(7) . .
C81 C86 C90 C91 -107(7) . .
C85 C86 C90 C92 -52(7) . .
C81 C86 C90 C92 132(7) . .
