#------------------------------------------------------------------------------
#$Date: 2019-12-19 12:05:55 +0200 (Thu, 19 Dec 2019) $
#$Revision: 245381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/66/1556661.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_1556661
loop_
_publ_author_name
'Tuchler, M.'
'Rambock, M.'
'Glanzer, S.'
'Zangger, K.'
'Belaj, F.'
'Mosch-Zanetti, N.C.'
_publ_section_title
;
 Mono- and Hexanuclear Zinc Halide Complexes with Soft Thiopyridazine
 Based Scorpionate Ligands
;
_journal_name_full               Inorganics
_journal_page_first              24
_journal_paper_doi               10.3390/inorganics7020024
_journal_volume                  7
_journal_year                    2019
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C144 H204 B6 I6 N36 S18 Zn6'
_chemical_formula_sum            'C144 H204 B6 I6 N36 S18 Zn6'
_chemical_formula_weight         4234.98
_chemical_name_common
; hexakis[hydrido-2,2',2''-boranetriyltris(6-tert-butylpyrida-
zine-3(2H)-thione)-zinc iodide] n-hexane solvate (1:18)
;
_chemical_name_systematic
; hexakis[hydrido-2,2',2''-boranetriyltris(6-tert-butylpyrida-
zine-3(2H)-thione)-zinc iodide] n-hexane solvate (1:18)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.323(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.161(3)
_cell_length_b                   30.102(3)
_cell_length_c                   31.045(3)
_cell_measurement_reflns_used    9343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.45
_cell_volume                     26624(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            181208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_description       block
_exptl_crystal_F_000             8544
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         26154
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0399
_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)+(0.0587P)²+3.3440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19711
_reflns_number_total             26154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Inorganics-2019-7-24.cif
_cod_data_source_block           MT119B
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1556661
_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   0.654
_shelx_estimated_absorpt_t_max   0.729
_shelxl_version_number           2014/6
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
I1 I 0.59733(2) 0.98695(2) 0.59785(2) 0.04576(7) Uani 1 1 d . . . . .
Zn1 Zn 0.56509(2) 0.93758(2) 0.65410(2) 0.03001(8) Uani 1 1 d . . . . .
B1 B 0.39547(11) 0.94384(11) 0.68222(10) 0.0291(7) Uani 1 1 d D . . . .
H1 H 0.4183(8) 0.9218(8) 0.7019(8) 0.026(4) Uiso 1 1 d D U . . .
S1 S 0.38369(3) 0.93340(2) 0.77642(2) 0.03223(16) Uani 1 1 d . . . . .
N11 N 0.39698(9) 1.02459(8) 0.68891(8) 0.0359(6) Uani 1 1 d . . . . .
N12 N 0.39408(8) 0.98598(8) 0.71045(7) 0.0277(5) Uani 1 1 d . . . . .
C13 C 0.39214(9) 0.98396(9) 0.75331(9) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.39711(11) 1.02446(10) 0.77775(9) 0.0352(7) Uani 1 1 d . . . . .
H14 H 0.3982 1.0244 0.8086 0.042(6) Uiso 1 1 calc R U . . .
C15 C 0.40020(11) 1.06334(11) 0.75578(10) 0.0404(7) Uani 1 1 d . . . . .
H15 H 0.4026 1.0909 0.7710 0.042(6) Uiso 1 1 calc R U . . .
C16 C 0.39980(11) 1.06210(10) 0.71042(10) 0.0376(7) Uani 1 1 d . . . . .
C10 C 0.39893(17) 1.10372(19) 0.68228(19) 0.0494(15) Uani 0.815(5) 1 d D . P A
1
C17 C 0.36454(19) 1.13769(14) 0.69457(15) 0.0576(13) Uani 0.815(5) 1 d D . P A
1
H171 H 0.3326 1.1255 0.6875 0.063 Uiso 0.815(5) 1 calc R U P A 1
H172 H 0.3734 1.1441 0.7262 0.063 Uiso 0.815(5) 1 calc R U P A 1
H173 H 0.3656 1.1651 0.6779 0.063 Uiso 0.815(5) 1 calc R U P A 1
C18 C 0.3845(3) 1.09373(18) 0.63306(16) 0.0619(15) Uani 0.815(5) 1 d D . P A 1
H181 H 0.3527 1.0812 0.6264 0.068 Uiso 0.815(5) 1 calc R U P A 1
H182 H 0.3849 1.1213 0.6163 0.068 Uiso 0.815(5) 1 calc R U P A 1
H183 H 0.4065 1.0724 0.6249 0.068 Uiso 0.815(5) 1 calc R U P A 1
C19 C 0.44818(17) 1.12329(15) 0.69357(16) 0.0576(14) Uani 0.815(5) 1 d D . P A
1
H191 H 0.4493 1.1503 0.6761 0.063 Uiso 0.815(5) 1 calc R U P A 1
H192 H 0.4563 1.1306 0.7250 0.063 Uiso 0.815(5) 1 calc R U P A 1
H193 H 0.4706 1.1015 0.6868 0.063 Uiso 0.815(5) 1 calc R U P A 1
C110 C 0.4153(8) 1.1042(9) 0.6873(10) 0.0494(15) Uani 0.185(5) 1 d D . P A 2
C117 C 0.4633(7) 1.1021(6) 0.6749(7) 0.0576(13) Uani 0.185(5) 1 d D . P A 2
H111 H 0.4880 1.1002 0.7018 0.063 Uiso 0.185(5) 1 calc R U P A 2
H112 H 0.4647 1.0759 0.6566 0.063 Uiso 0.185(5) 1 calc R U P A 2
H113 H 0.4680 1.1289 0.6585 0.063 Uiso 0.185(5) 1 calc R U P A 2
C118 C 0.4104(10) 1.1473(6) 0.7123(6) 0.0619(15) Uani 0.185(5) 1 d D . P A 2
H114 H 0.3795 1.1481 0.7199 0.068 Uiso 0.185(5) 1 calc R U P A 2
H115 H 0.4350 1.1484 0.7393 0.068 Uiso 0.185(5) 1 calc R U P A 2
H116 H 0.4136 1.1728 0.6936 0.068 Uiso 0.185(5) 1 calc R U P A 2
C119 C 0.3804(10) 1.1071(9) 0.6429(9) 0.0576(14) Uani 0.185(5) 1 d D . P A 2
H117 H 0.3484 1.1086 0.6478 0.063 Uiso 0.185(5) 1 calc R U P A 2
H118 H 0.3869 1.1338 0.6272 0.063 Uiso 0.185(5) 1 calc R U P A 2
H119 H 0.3837 1.0807 0.6252 0.063 Uiso 0.185(5) 1 calc R U P A 2
S2 S 0.49723(2) 0.96131(3) 0.67660(2) 0.03252(17) Uani 1 1 d . . . . .
N21 N 0.36878(8) 0.96485(9) 0.60413(7) 0.0352(6) Uani 1 1 d . . . . .
N22 N 0.40708(8) 0.95688(8) 0.63688(7) 0.0291(5) Uani 1 1 d . . . . .
C23 C 0.45180(10) 0.96079(9) 0.63148(9) 0.0305(6) Uani 1 1 d . . . . .
C24 C 0.45786(11) 0.96678(11) 0.58719(9) 0.0375(7) Uani 1 1 d . . . . .
H24 H 0.4884 0.9667 0.5811 0.046(7) Uiso 1 1 calc R U . . .
C25 C 0.41979(12) 0.97251(11) 0.55423(10) 0.0437(8) Uani 1 1 d . . . . .
H25 H 0.4232 0.9761 0.5247 0.046(7) Uiso 1 1 calc R U . . .
C26 C 0.37413(11) 0.97315(11) 0.56441(10) 0.0398(7) Uani 1 1 d . . . . .
C20 C 0.33061(13) 0.98482(13) 0.52931(11) 0.0522(9) Uani 1 1 d . . . . .
C27 C 0.33541(15) 1.03259(14) 0.51424(12) 0.0653(11) Uani 1 1 d . . . . .
H271 H 0.3077 1.0405 0.4917 0.072 Uiso 1 1 calc R U . . .
H272 H 0.3381 1.0527 0.5395 0.072 Uiso 1 1 calc R U . . .
H273 H 0.3636 1.0352 0.5019 0.072 Uiso 1 1 calc R U . . .
C28 C 0.32592(13) 0.95296(13) 0.49020(10) 0.0520(9) Uani 1 1 d . . . . .
H281 H 0.2979 0.9607 0.4678 0.057 Uiso 1 1 calc R U . . .
H282 H 0.3538 0.9554 0.4774 0.057 Uiso 1 1 calc R U . . .
H283 H 0.3230 0.9224 0.5003 0.057 Uiso 1 1 calc R U . . .
C29 C 0.28707(13) 0.98113(17) 0.54924(12) 0.0732(14) Uani 1 1 d . . . . .
H291 H 0.2591 0.9886 0.5268 0.080 Uiso 1 1 calc R U . . .
H292 H 0.2843 0.9507 0.5596 0.080 Uiso 1 1 calc R U . . .
H293 H 0.2900 1.0017 0.5741 0.080 Uiso 1 1 calc R U . . .
S3 S 0.38625(3) 0.85188(3) 0.64305(3) 0.0513(2) Uani 1 1 d . . . . .
N31 N 0.31057(8) 0.94850(9) 0.67799(8) 0.0364(6) Uani 1 1 d . . . . .
N32 N 0.34534(8) 0.92188(8) 0.67061(8) 0.0323(6) Uani 1 1 d . . . . .
C33 C 0.33863(11) 0.88089(11) 0.65380(11) 0.0422(8) Uani 1 1 d . . . . .
C34 C 0.29280(12) 0.86420(14) 0.64615(14) 0.0602(10) Uani 1 1 d . . . . .
H34 H 0.2865 0.8345 0.6362 0.066(8) Uiso 1 1 calc R U . . .
C35 C 0.25746(12) 0.89066(14) 0.65305(13) 0.0593(11) Uani 1 1 d . . . . .
H35 H 0.2260 0.8801 0.6466 0.066(8) Uiso 1 1 calc R U . . .
C36 C 0.26738(11) 0.93352(12) 0.66971(11) 0.0434(8) Uani 1 1 d . . . . .
C30 C 0.2291(2) 0.9647(2) 0.67598(16) 0.0502(15) Uani 0.839(4) 1 d D . P B 1
C37 C 0.24884(14) 1.00716(16) 0.69786(19) 0.0694(16) Uani 0.839(4) 1 d D . P B
1
H371 H 0.2230 1.0267 0.7015 0.076 Uiso 0.839(4) 1 calc R U P B 1
H372 H 0.2686 1.0005 0.7268 0.076 Uiso 0.839(4) 1 calc R U P B 1
H373 H 0.2677 1.0220 0.6795 0.076 Uiso 0.839(4) 1 calc R U P B 1
C38 C 0.19603(17) 0.97349(18) 0.63084(15) 0.0670(15) Uani 0.839(4) 1 d D . P B
1
H381 H 0.1710 0.9938 0.6347 0.074 Uiso 0.839(4) 1 calc R U P B 1
H382 H 0.2139 0.9869 0.6108 0.074 Uiso 0.839(4) 1 calc R U P B 1
H383 H 0.1822 0.9454 0.6184 0.074 Uiso 0.839(4) 1 calc R U P B 1
C39 C 0.19786(16) 0.94350(17) 0.70333(18) 0.0646(14) Uani 0.839(4) 1 d D . P B
1
H391 H 0.1733 0.9646 0.7069 0.071 Uiso 0.839(4) 1 calc R U P B 1
H392 H 0.1834 0.9167 0.6885 0.071 Uiso 0.839(4) 1 calc R U P B 1
H393 H 0.2167 0.9356 0.7324 0.071 Uiso 0.839(4) 1 calc R U P B 1
C130 C 0.2320(12) 0.9757(14) 0.6768(8) 0.0502(15) Uani 0.161(4) 1 d D . P B 2
C137 C 0.1844(7) 0.9522(9) 0.6647(11) 0.0694(16) Uani 0.161(4) 1 d D . P B 2
H131 H 0.1733 0.9521 0.6326 0.076 Uiso 0.161(4) 1 calc R U P B 2
H132 H 0.1877 0.9216 0.6756 0.076 Uiso 0.161(4) 1 calc R U P B 2
H133 H 0.1616 0.9679 0.6783 0.076 Uiso 0.161(4) 1 calc R U P B 2
C138 C 0.2448(9) 0.9735(10) 0.7272(7) 0.0670(15) Uani 0.161(4) 1 d D . P B 2
H134 H 0.2752 0.9879 0.7379 0.074 Uiso 0.161(4) 1 calc R U P B 2
H135 H 0.2206 0.9887 0.7393 0.074 Uiso 0.161(4) 1 calc R U P B 2
H136 H 0.2467 0.9423 0.7366 0.074 Uiso 0.161(4) 1 calc R U P B 2
C139 C 0.2297(9) 1.0089(8) 0.6386(8) 0.0646(14) Uani 0.161(4) 1 d D . P B 2
H137 H 0.2187 0.9936 0.6104 0.071 Uiso 0.161(4) 1 calc R U P B 2
H138 H 0.2079 1.0330 0.6414 0.071 Uiso 0.161(4) 1 calc R U P B 2
H139 H 0.2610 1.0213 0.6396 0.071 Uiso 0.161(4) 1 calc R U P B 2
Zn2 Zn 0.35693(2) 0.79558(2) 0.59301(2) 0.04390(10) Uani 1 1 d . . . . .
I2 I 0.28879(2) 0.82277(2) 0.53019(2) 0.06847(9) Uani 1 1 d . . . . .
B2 B 0.52975(12) 0.78208(11) 0.57577(11) 0.0321(7) Uani 1 1 d D . . . .
H2 H 0.5184(9) 0.7745(9) 0.6044(7) 0.026(4) Uiso 1 1 d D U . . .
S4 S 0.54345(3) 0.86588(3) 0.62946(3) 0.03893(18) Uani 1 1 d . . . . .
N41 N 0.60782(10) 0.78987(9) 0.55749(10) 0.0472(7) Uani 1 1 d . . . . .
N42 N 0.57759(8) 0.80770(8) 0.58035(8) 0.0349(6) Uani 1 1 d . . . . .
C43 C 0.58622(11) 0.84507(10) 0.60439(11) 0.0387(7) Uani 1 1 d . . . . .
C44 C 0.63087(13) 0.86529(13) 0.60724(15) 0.0614(11) Uani 1 1 d . . . . .
H44 H 0.6390 0.8913 0.6246 0.070(8) Uiso 1 1 calc R U . . .
C45 C 0.66138(14) 0.84761(13) 0.58545(17) 0.0717(13) Uani 1 1 d . . . . .
H45 H 0.6913 0.8608 0.5871 0.070(8) Uiso 1 1 calc R U . . .
C46 C 0.64831(14) 0.80891(12) 0.56000(16) 0.0643(12) Uani 1 1 d . . . . .
C40 C 0.68059(14) 0.78829(13) 0.53215(16) 0.0675(12) Uani 1 1 d . . . . .
C47 C 0.72735(14) 0.77884(15) 0.56194(17) 0.0787(14) Uani 1 1 d . . . . .
H471 H 0.7404 0.8064 0.5764 0.087 Uiso 1 1 calc R U . . .
H472 H 0.7233 0.7571 0.5843 0.087 Uiso 1 1 calc R U . . .
H473 H 0.7489 0.7669 0.5445 0.087 Uiso 1 1 calc R U . . .
C48 C 0.66009(18) 0.74615(16) 0.50960(19) 0.0974(18) Uani 1 1 d . . . . .
H481 H 0.6296 0.7527 0.4903 0.107 Uiso 1 1 calc R U . . .
H482 H 0.6814 0.7341 0.4920 0.107 Uiso 1 1 calc R U . . .
H483 H 0.6559 0.7243 0.5319 0.107 Uiso 1 1 calc R U . . .
C49 C 0.68921(17) 0.82172(14) 0.49753(16) 0.0791(14) Uani 1 1 d . . . . .
H491 H 0.6594 0.8287 0.4774 0.087 Uiso 1 1 calc R U . . .
H492 H 0.7028 0.8489 0.5122 0.087 Uiso 1 1 calc R U . . .
H493 H 0.7109 0.8089 0.4808 0.087 Uiso 1 1 calc R U . . .
S5 S 0.42550(3) 0.76828(3) 0.57429(3) 0.0449(2) Uani 1 1 d . . . . .
N51 N 0.51098(10) 0.83737(9) 0.51713(9) 0.0438(7) Uani 1 1 d . . . . .
N52 N 0.49199(9) 0.81024(9) 0.54416(8) 0.0394(6) Uani 1 1 d . . . . .
C53 C 0.44626(12) 0.80892(11) 0.54416(11) 0.0432(8) Uani 1 1 d . . . . .
C54 C 0.41731(13) 0.83893(13) 0.51673(14) 0.0593(10) Uani 1 1 d . . . . .
H54 H 0.3848 0.8398 0.5168 0.054(7) Uiso 1 1 calc R U . . .
C55 C 0.43463(15) 0.86680(14) 0.49005(14) 0.0642(11) Uani 1 1 d . . . . .
H55 H 0.4149 0.8877 0.4720 0.054(7) Uiso 1 1 calc R U . . .
C56 C 0.48345(14) 0.86387(12) 0.48990(12) 0.0526(9) Uani 1 1 d . . . . .
C50 C 0.50642(16) 0.89340(14) 0.46126(12) 0.0644(11) Uani 1 1 d . . . . .
C57 C 0.55706(18) 0.88052(18) 0.46535(16) 0.0921(16) Uani 1 1 d . . . . .
H571 H 0.5588 0.8500 0.4549 0.101 Uiso 1 1 calc R U . . .
H572 H 0.5718 0.9007 0.4475 0.101 Uiso 1 1 calc R U . . .
H573 H 0.5735 0.8826 0.4963 0.101 Uiso 1 1 calc R U . . .
C58 C 0.50474(16) 0.94023(13) 0.47742(13) 0.0658(11) Uani 1 1 d . . . . .
H581 H 0.4720 0.9492 0.4750 0.072 Uiso 1 1 calc R U . . .
H582 H 0.5214 0.9420 0.5083 0.072 Uiso 1 1 calc R U . . .
H583 H 0.5197 0.9601 0.4595 0.072 Uiso 1 1 calc R U . . .
C59 C 0.4797(2) 0.89079(19) 0.41302(14) 0.1046(19) Uani 1 1 d . . . . .
H591 H 0.4807 0.8603 0.4023 0.115 Uiso 1 1 calc R U . . .
H592 H 0.4470 0.8997 0.4110 0.115 Uiso 1 1 calc R U . . .
H593 H 0.4944 0.9108 0.3950 0.115 Uiso 1 1 calc R U . . .
S6 S 0.58907(3) 0.70858(3) 0.62730(3) 0.04234(19) Uani 1 1 d . . . . .
N61 N 0.51108(11) 0.73453(11) 0.50978(9) 0.0558(8) Uani 1 1 d . . . . .
N62 N 0.53400(9) 0.73626(8) 0.55289(8) 0.0371(6) Uani 1 1 d . . . . .
C63 C 0.55682(12) 0.70143(10) 0.57458(11) 0.0416(8) Uani 1 1 d . . . . .
C64 C 0.55437(16) 0.66056(12) 0.55155(14) 0.0640(11) Uani 1 1 d . . . . .
H64 H 0.5694 0.6349 0.5658 0.066(8) Uiso 1 1 calc R U . . .
C65 C 0.53086(18) 0.65829(14) 0.50979(15) 0.0769(13) Uani 1 1 d . . . . .
H65 H 0.5282 0.6308 0.4945 0.066(8) Uiso 1 1 calc R U . . .
C66 C 0.50983(14) 0.69703(12) 0.48821(11) 0.0533(9) Uani 1 1 d . . . . .
C60 C 0.48471(16) 0.69694(14) 0.44143(12) 0.0636(11) Uani 1 1 d . . . . .
C67 C 0.44068(17) 0.66993(16) 0.43751(15) 0.0842(15) Uani 1 1 d . . . . .
H671 H 0.4236 0.6695 0.4067 0.093 Uiso 1 1 calc R U . . .
H672 H 0.4489 0.6395 0.4474 0.093 Uiso 1 1 calc R U . . .
H673 H 0.4208 0.6832 0.4559 0.093 Uiso 1 1 calc R U . . .
C68 C 0.47332(19) 0.74491(14) 0.42356(12) 0.0812(15) Uani 1 1 d . . . . .
H681 H 0.4567 0.7435 0.3926 0.089 Uiso 1 1 calc R U . . .
H682 H 0.4534 0.7598 0.4409 0.089 Uiso 1 1 calc R U . . .
H683 H 0.5026 0.7616 0.4259 0.089 Uiso 1 1 calc R U . . .
C69 C 0.51602(18) 0.67631(15) 0.41263(13) 0.0766(13) Uani 1 1 d . . . . .
H691 H 0.4992 0.6764 0.3817 0.084 Uiso 1 1 calc R U . . .
H692 H 0.5449 0.6937 0.4156 0.084 Uiso 1 1 calc R U . . .
H693 H 0.5239 0.6457 0.4222 0.084 Uiso 1 1 calc R U . . .
Zn3 Zn 0.56897(2) 0.64479(2) 0.66243(2) 0.04641(11) Uani 1 1 d . . . . .
I3 I 0.61036(2) 0.57274(2) 0.64534(2) 0.08342(12) Uani 1 1 d . . . . .
B3 B 0.38981(13) 0.64929(14) 0.66507(14) 0.0444(9) Uani 1 1 d D . . . .
H3 H 0.4099(8) 0.6775(7) 0.6747(8) 0.026(4) Uiso 1 1 d D U . . .
S7 S 0.33704(3) 0.73447(3) 0.63251(3) 0.0450(2) Uani 1 1 d . . . . .
N71 N 0.37025(9) 0.61713(9) 0.59136(10) 0.0453(7) Uani 1 1 d . . . . .
N72 N 0.36586(8) 0.65376(9) 0.61558(9) 0.0391(6) Uani 1 1 d . . . . .
C73 C 0.34438(11) 0.69090(11) 0.59806(11) 0.0413(8) Uani 1 1 d . . . . .
C74 C 0.32786(12) 0.69265(13) 0.55195(12) 0.0530(9) Uani 1 1 d . . . . .
H74 H 0.3131 0.7187 0.5383 0.061(8) Uiso 1 1 calc R U . . .
C75 C 0.33340(12) 0.65673(13) 0.52752(13) 0.0562(10) Uani 1 1 d . . . . .
H75 H 0.3227 0.6575 0.4964 0.061(8) Uiso 1 1 calc R U . . .
C76 C 0.35481(11) 0.61851(12) 0.54802(13) 0.0501(9) Uani 1 1 d . . . . .
C70 C 0.36094(15) 0.57483(13) 0.52522(13) 0.0621(11) Uani 1 1 d . . . . .
C77 C 0.34165(17) 0.57698(15) 0.47753(14) 0.0768(13) Uani 1 1 d . . . . .
H771 H 0.3092 0.5878 0.4722 0.084 Uiso 1 1 calc R U . . .
H772 H 0.3606 0.5973 0.4639 0.084 Uiso 1 1 calc R U . . .
H773 H 0.3422 0.5473 0.4647 0.084 Uiso 1 1 calc R U . . .
C78 C 0.40912(15) 0.55927(16) 0.53831(15) 0.0818(15) Uani 1 1 d . . . . .
H781 H 0.4186 0.5590 0.5705 0.090 Uiso 1 1 calc R U . . .
H782 H 0.4114 0.5291 0.5270 0.090 Uiso 1 1 calc R U . . .
H783 H 0.4298 0.5791 0.5262 0.090 Uiso 1 1 calc R U . . .
C79 C 0.33187(19) 0.53801(13) 0.54677(14) 0.0818(14) Uani 1 1 d . . . . .
H791 H 0.2984 0.5455 0.5398 0.090 Uiso 1 1 calc R U . . .
H792 H 0.3364 0.5086 0.5347 0.090 Uiso 1 1 calc R U . . .
H793 H 0.3433 0.5376 0.5788 0.090 Uiso 1 1 calc R U . . .
S8 S 0.48653(3) 0.64831(3) 0.64161(3) 0.0465(2) Uani 1 1 d . . . . .
N81 N 0.39706(10) 0.57028(10) 0.68354(10) 0.0483(7) Uani 1 1 d . . . . .
N82 N 0.42010(9) 0.60595(9) 0.67212(9) 0.0402(6) Uani 1 1 d . . . . .
C83 C 0.46447(11) 0.60412(11) 0.66552(12) 0.0444(8) Uani 1 1 d . . . . .
C84 C 0.48973(13) 0.56361(12) 0.67723(13) 0.0560(10) Uani 1 1 d . . . . .
H84 H 0.5218 0.5612 0.6757 0.071(9) Uiso 1 1 calc R U . . .
C85 C 0.46693(14) 0.52916(12) 0.69043(14) 0.0564(10) Uani 1 1 d . . . . .
H85 H 0.4831 0.5020 0.6986 0.071(9) Uiso 1 1 calc R U . . .
C86 C 0.41954(14) 0.53287(12) 0.69219(13) 0.0537(9) Uani 1 1 d . . . . .
C80 C 0.39138(16) 0.49318(13) 0.70390(16) 0.0696(12) Uani 1 1 d . . . . .
C87 C 0.41398(17) 0.47525(15) 0.74854(17) 0.0843(15) Uani 1 1 d . . . . .
H871 H 0.4137 0.4982 0.7709 0.093 Uiso 1 1 calc R U . . .
H872 H 0.3965 0.4492 0.7551 0.093 Uiso 1 1 calc R U . . .
H873 H 0.4464 0.4667 0.7487 0.093 Uiso 1 1 calc R U . . .
C88 C 0.34175(16) 0.50784(17) 0.7049(2) 0.0914(16) Uani 1 1 d . . . . .
H881 H 0.3266 0.5196 0.6759 0.101 Uiso 1 1 calc R U . . .
H882 H 0.3238 0.4824 0.7120 0.101 Uiso 1 1 calc R U . . .
H883 H 0.3429 0.5310 0.7273 0.101 Uiso 1 1 calc R U . . .
C89 C 0.3917(2) 0.45800(16) 0.6693(2) 0.108(2) Uani 1 1 d . . . . .
H891 H 0.3769 0.4698 0.6402 0.118 Uiso 1 1 calc R U . . .
H892 H 0.4241 0.4494 0.6694 0.118 Uiso 1 1 calc R U . . .
H893 H 0.3741 0.4319 0.6758 0.118 Uiso 1 1 calc R U . . .
S9 S 0.42038(3) 0.65953(4) 0.76253(3) 0.0672(3) Uani 1 1 d . . . . .
N91 N 0.30813(9) 0.63256(11) 0.67033(10) 0.0558(8) Uani 1 1 d . . . . .
N92 N 0.35189(9) 0.64397(10) 0.69352(10) 0.0471(7) Uani 1 1 d . . . . .
C93 C 0.36257(12) 0.64845(14) 0.73724(13) 0.0592(10) Uani 1 1 d . . . . .
C94 C 0.32603(13) 0.64437(17) 0.75964(15) 0.0752(13) Uani 1 1 d . . . . .
H94 H 0.3318 0.6492 0.7906 0.074(9) Uiso 1 1 calc R U . . .
C95 C 0.28246(14) 0.63352(18) 0.73740(15) 0.0818(15) Uani 1 1 d . . . . .
H95 H 0.2576 0.6300 0.7526 0.074(9) Uiso 1 1 calc R U . . .
C96 C 0.27441(12) 0.62753(15) 0.69155(14) 0.0630(11) Uani 1 1 d . . . . .
C90 C 0.22741(12) 0.61146(16) 0.66509(13) 0.0659(12) Uani 1 1 d . . . . .
C97 C 0.18928(13) 0.64082(19) 0.67640(15) 0.0884(17) Uani 1 1 d . . . . .
H971 H 0.1917 0.6407 0.7084 0.097 Uiso 1 1 calc R U . . .
H972 H 0.1931 0.6712 0.6665 0.097 Uiso 1 1 calc R U . . .
H973 H 0.1584 0.6295 0.6616 0.097 Uiso 1 1 calc R U . . .
C98 C 0.21531(16) 0.56875(17) 0.68501(15) 0.0866(16) Uani 1 1 d . . . . .
H981 H 0.2168 0.5731 0.7166 0.095 Uiso 1 1 calc R U . . .
H982 H 0.1835 0.5596 0.6705 0.095 Uiso 1 1 calc R U . . .
H983 H 0.2377 0.5457 0.6810 0.095 Uiso 1 1 calc R U . . .
C99 C 0.22650(14) 0.60962(19) 0.61684(14) 0.0832(15) Uani 1 1 d . . . . .
H991 H 0.2348 0.6388 0.6068 0.092 Uiso 1 1 calc R U . . .
H992 H 0.2492 0.5874 0.6113 0.092 Uiso 1 1 calc R U . . .
H993 H 0.1950 0.6014 0.6008 0.092 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
S4 Zn1 S2 101.14(3) . . yes
S4 Zn1 S1 109.03(3) . 2_656 yes
S2 Zn1 S1 98.87(3) . 2_656 yes
S4 Zn1 I1 114.68(2) . . yes
S2 Zn1 I1 118.16(2) . . yes
S1 Zn1 I1 113.23(2) 2_656 . yes
N12 B1 N22 109.9(2) . . yes
N12 B1 N32 109.8(2) . . yes
N22 B1 N32 105.5(2) . . yes
N12 B1 H1 106.3(15) . . ?
N22 B1 H1 117.0(15) . . ?
N32 B1 H1 108.2(15) . . ?
C13 S1 Zn1 102.45(10) . 2_656 yes
C16 N11 N12 119.6(2) . . ?
C13 N12 N11 123.2(2) . . yes
C13 N12 B1 122.4(2) . . yes
N11 N12 B1 114.4(2) . . yes
N12 C13 C14 117.8(3) . . ?
N12 C13 S1 119.4(2) . . ?
C14 C13 S1 122.7(2) . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N11 C16 C15 121.4(3) . . ?
N11 C16 C10 115.2(3) . . ?
C15 C16 C10 123.2(3) . . ?
N11 C16 C110 117.2(8) . . ?
C15 C16 C110 119.7(9) . . ?
C19 C10 C16 106.7(4) . . ?
C19 C10 C18 110.6(5) . . ?
C16 C10 C18 112.3(4) . . ?
C19 C10 C17 108.6(4) . . ?
C16 C10 C17 109.7(4) . . ?
C18 C10 C17 108.9(4) . . ?
C10 C17 H171 109.5 . . ?
C10 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C10 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C10 C18 H181 109.5 . . ?
C10 C18 H182 109.5 . . ?
H181 C18 H182 109.5 . . ?
C10 C18 H183 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?
C10 C19 H191 109.5 . . ?
C10 C19 H192 109.5 . . ?
H191 C19 H192 109.5 . . ?
C10 C19 H193 109.5 . . ?
H191 C19 H193 109.5 . . ?
H192 C19 H193 109.5 . . ?
C117 C110 C119 104(2) . . ?
C117 C110 C118 111(2) . . ?
C119 C110 C118 107(2) . . ?
C117 C110 C16 116.7(18) . . ?
C119 C110 C16 104.9(18) . . ?
C118 C110 C16 112.6(18) . . ?
C110 C117 H111 109.5 . . ?
C110 C117 H112 109.5 . . ?
H111 C117 H112 109.5 . . ?
C110 C117 H113 109.5 . . ?
H111 C117 H113 109.5 . . ?
H112 C117 H113 109.5 . . ?
C110 C118 H114 109.5 . . ?
C110 C118 H115 109.5 . . ?
H114 C118 H115 109.5 . . ?
C110 C118 H116 109.5 . . ?
H114 C118 H116 109.5 . . ?
H115 C118 H116 109.5 . . ?
C110 C119 H117 109.5 . . ?
C110 C119 H118 109.5 . . ?
H117 C119 H118 109.5 . . ?
C110 C119 H119 109.5 . . ?
H117 C119 H119 109.5 . . ?
H118 C119 H119 109.5 . . ?
C23 S2 Zn1 107.97(10) . . yes
C26 N21 N22 119.8(3) . . ?
C23 N22 N21 123.4(2) . . yes
C23 N22 B1 122.1(2) . . yes
N21 N22 B1 114.5(2) . . yes
N22 C23 C24 116.6(3) . . ?
N22 C23 S2 119.8(2) . . ?
C24 C23 S2 123.5(2) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.1(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N21 C26 C25 120.8(3) . . ?
N21 C26 C20 118.1(3) . . ?
C25 C26 C20 121.0(3) . . ?
C26 C20 C27 108.6(3) . . ?
C26 C20 C28 110.0(3) . . ?
C27 C20 C28 110.2(3) . . ?
C26 C20 C29 109.2(3) . . ?
C27 C20 C29 109.3(3) . . ?
C28 C20 C29 109.5(3) . . ?
C20 C27 H271 109.5 . . ?
C20 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C20 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C20 C28 H281 109.5 . . ?
C20 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C20 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C20 C29 H291 109.5 . . ?
C20 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C20 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C33 S3 Zn2 107.42(11) . . yes
C36 N31 N32 119.2(3) . . ?
C33 N32 N31 124.2(3) . . yes
C33 N32 B1 121.9(2) . . yes
N31 N32 B1 114.0(2) . . yes
N32 C33 C34 116.9(3) . . ?
N32 C33 S3 118.9(2) . . ?
C34 C33 S3 124.2(3) . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
N31 C36 C35 120.3(3) . . ?
N31 C36 C30 118.0(3) . . ?
C35 C36 C30 121.6(3) . . ?
N31 C36 C130 107.8(9) . . ?
C35 C36 C130 131.5(9) . . ?
C36 C30 C37 111.5(4) . . ?
C36 C30 C39 111.3(4) . . ?
C37 C30 C39 108.8(5) . . ?
C36 C30 C38 109.1(4) . . ?
C37 C30 C38 111.6(5) . . ?
C39 C30 C38 104.3(5) . . ?
C30 C37 H371 109.5 . . ?
C30 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C30 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C30 C38 H381 109.5 . . ?
C30 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C30 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C30 C39 H391 109.5 . . ?
C30 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
C30 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
C138 C130 C137 104(2) . . ?
C138 C130 C139 141(3) . . ?
C137 C130 C139 103(2) . . ?
C138 C130 C36 94(2) . . ?
C137 C130 C36 100(2) . . ?
C139 C130 C36 109(2) . . ?
C130 C137 H131 109.5 . . ?
C130 C137 H132 109.5 . . ?
H131 C137 H132 109.5 . . ?
C130 C137 H133 109.5 . . ?
H131 C137 H133 109.5 . . ?
H132 C137 H133 109.5 . . ?
C130 C138 H134 109.5 . . ?
C130 C138 H135 109.5 . . ?
H134 C138 H135 109.5 . . ?
C130 C138 H136 109.5 . . ?
H134 C138 H136 109.5 . . ?
H135 C138 H136 109.5 . . ?
C130 C139 H137 109.5 . . ?
C130 C139 H138 109.5 . . ?
H137 C139 H138 109.5 . . ?
C130 C139 H139 109.5 . . ?
H137 C139 H139 109.5 . . ?
H138 C139 H139 109.5 . . ?
S3 Zn2 S5 102.04(3) . . yes
S3 Zn2 S7 108.48(4) . . yes
S5 Zn2 S7 99.98(3) . . yes
S3 Zn2 I2 112.53(3) . . yes
S5 Zn2 I2 118.64(3) . . yes
S7 Zn2 I2 113.78(3) . . yes
N52 B2 N62 107.9(2) . . yes
N52 B2 N42 106.5(2) . . yes
N62 B2 N42 108.5(2) . . yes
N52 B2 H2 110.2(15) . . ?
N62 B2 H2 105.4(15) . . ?
N42 B2 H2 118.0(15) . . ?
C43 S4 Zn1 108.27(11) . . yes
C46 N41 N42 118.6(3) . . ?
C43 N42 N41 123.8(3) . . yes
C43 N42 B2 121.2(2) . . yes
N41 N42 B2 115.0(2) . . yes
N42 C43 C44 116.9(3) . . ?
N42 C43 S4 119.2(2) . . ?
C44 C43 S4 123.9(2) . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 118.8(4) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
N41 C46 C45 122.0(3) . . ?
N41 C46 C40 116.4(3) . . ?
C45 C46 C40 121.5(3) . . ?
C47 C40 C48 110.1(4) . . ?
C47 C40 C49 107.0(4) . . ?
C48 C40 C49 109.6(4) . . ?
C47 C40 C46 108.3(4) . . ?
C48 C40 C46 111.7(3) . . ?
C49 C40 C46 109.9(3) . . ?
C40 C47 H471 109.5 . . ?
C40 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C40 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C40 C48 H481 109.5 . . ?
C40 C48 H482 109.5 . . ?
H481 C48 H482 109.5 . . ?
C40 C48 H483 109.5 . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?
C40 C49 H491 109.5 . . ?
C40 C49 H492 109.5 . . ?
H491 C49 H492 109.5 . . ?
C40 C49 H493 109.5 . . ?
H491 C49 H493 109.5 . . ?
H492 C49 H493 109.5 . . ?
C53 S5 Zn2 107.58(12) . . yes
C56 N51 N52 119.2(3) . . ?
C53 N52 N51 123.5(3) . . yes
C53 N52 B2 123.7(3) . . yes
N51 N52 B2 112.7(2) . . yes
N52 C53 C54 117.1(3) . . ?
N52 C53 S5 119.2(2) . . ?
C54 C53 S5 123.6(3) . . ?
C55 C54 C53 121.3(4) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 117.9(4) . . ?
C54 C55 H55 121.1 . . ?
C56 C55 H55 121.1 . . ?
N51 C56 C55 120.8(3) . . ?
N51 C56 C50 116.8(4) . . ?
C55 C56 C50 122.2(3) . . ?
C58 C50 C57 108.4(4) . . ?
C58 C50 C56 107.8(3) . . ?
C57 C50 C56 110.4(3) . . ?
C58 C50 C59 109.2(4) . . ?
C57 C50 C59 110.7(4) . . ?
C56 C50 C59 110.3(4) . . ?
C50 C57 H571 109.5 . . ?
C50 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C50 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C50 C58 H581 109.5 . . ?
C50 C58 H582 109.5 . . ?
H581 C58 H582 109.5 . . ?
C50 C58 H583 109.5 . . ?
H581 C58 H583 109.5 . . ?
H582 C58 H583 109.5 . . ?
C50 C59 H591 109.5 . . ?
C50 C59 H592 109.5 . . ?
H591 C59 H592 109.5 . . ?
C50 C59 H593 109.5 . . ?
H591 C59 H593 109.5 . . ?
H592 C59 H593 109.5 . . ?
C63 S6 Zn3 101.55(11) . . yes
C66 N61 N62 119.3(3) . . ?
C63 N62 N61 123.3(3) . . yes
C63 N62 B2 122.6(3) . . yes
N61 N62 B2 114.1(3) . . yes
N62 C63 C64 117.3(3) . . ?
N62 C63 S6 119.5(2) . . ?
C64 C63 S6 123.2(3) . . ?
C65 C64 C63 119.7(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 119.9(4) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
N61 C66 C65 120.4(3) . . ?
N61 C66 C60 117.2(4) . . ?
C65 C66 C60 122.4(3) . . ?
C66 C60 C67 108.4(4) . . ?
C66 C60 C69 109.9(4) . . ?
C67 C60 C69 109.7(4) . . ?
C66 C60 C68 111.8(3) . . ?
C67 C60 C68 111.1(4) . . ?
C69 C60 C68 106.0(4) . . ?
C60 C67 H671 109.5 . . ?
C60 C67 H672 109.5 . . ?
H671 C67 H672 109.5 . . ?
C60 C67 H673 109.5 . . ?
H671 C67 H673 109.5 . . ?
H672 C67 H673 109.5 . . ?
C60 C68 H681 109.5 . . ?
C60 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C60 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C60 C69 H691 109.5 . . ?
C60 C69 H692 109.5 . . ?
H691 C69 H692 109.5 . . ?
C60 C69 H693 109.5 . . ?
H691 C69 H693 109.5 . . ?
H692 C69 H693 109.5 . . ?
S9 Zn3 S6 108.45(4) 2_656 . yes
S9 Zn3 S8 100.17(4) 2_656 . yes
S6 Zn3 S8 100.23(3) . . yes
S9 Zn3 I3 113.33(3) 2_656 . yes
S6 Zn3 I3 114.63(3) . . yes
S8 Zn3 I3 118.31(3) . . yes
N72 B3 N92 110.2(3) . . yes
N72 B3 N82 109.4(3) . . yes
N92 B3 N82 106.4(3) . . yes
N72 B3 H3 108.8(15) . . ?
N92 B3 H3 110.1(15) . . ?
N82 B3 H3 111.9(15) . . ?
C73 S7 Zn2 101.14(12) . . yes
C76 N71 N72 119.0(3) . . ?
C73 N72 N71 123.0(3) . . yes
C73 N72 B3 123.2(3) . . yes
N71 N72 B3 113.8(3) . . yes
N72 C73 C74 118.2(3) . . ?
N72 C73 S7 119.3(3) . . ?
C74 C73 S7 122.5(3) . . ?
C75 C74 C73 119.0(3) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 120.0(4) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
N71 C76 C75 120.7(3) . . ?
N71 C76 C70 113.4(3) . . ?
C75 C76 C70 125.8(3) . . ?
C78 C70 C77 115.8(4) . . ?
C78 C70 C76 110.5(3) . . ?
C77 C70 C76 111.9(3) . . ?
C78 C70 C79 102.9(4) . . ?
C77 C70 C79 108.9(4) . . ?
C76 C70 C79 105.9(3) . . ?
C70 C77 H771 109.5 . . ?
C70 C77 H772 109.5 . . ?
H771 C77 H772 109.5 . . ?
C70 C77 H773 109.5 . . ?
H771 C77 H773 109.5 . . ?
H772 C77 H773 109.5 . . ?
C70 C78 H781 109.5 . . ?
C70 C78 H782 109.5 . . ?
H781 C78 H782 109.5 . . ?
C70 C78 H783 109.5 . . ?
H781 C78 H783 109.5 . . ?
H782 C78 H783 109.5 . . ?
C70 C79 H791 109.5 . . ?
C70 C79 H792 109.5 . . ?
H791 C79 H792 109.5 . . ?
C70 C79 H793 109.5 . . ?
H791 C79 H793 109.5 . . ?
H792 C79 H793 109.5 . . ?
C83 S8 Zn3 107.56(12) . . yes
C86 N81 N82 119.0(3) . . ?
C83 N82 N81 123.5(3) . . yes
C83 N82 B3 122.8(3) . . yes
N81 N82 B3 113.6(3) . . yes
N82 C83 C84 117.0(3) . . ?
N82 C83 S8 119.5(2) . . ?
C84 C83 S8 123.4(3) . . ?
C85 C84 C83 118.3(3) . . ?
C85 C84 H84 120.8 . . ?
C83 C84 H84 120.8 . . ?
C84 C85 C86 120.5(3) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
N81 C86 C85 121.3(3) . . ?
N81 C86 C80 116.8(3) . . ?
C85 C86 C80 122.0(4) . . ?
C87 C80 C89 109.7(4) . . ?
C87 C80 C88 108.6(4) . . ?
C89 C80 C88 111.6(4) . . ?
C87 C80 C86 110.3(4) . . ?
C89 C80 C86 107.0(4) . . ?
C88 C80 C86 109.8(4) . . ?
C80 C87 H871 109.5 . . ?
C80 C87 H872 109.5 . . ?
H871 C87 H872 109.5 . . ?
C80 C87 H873 109.5 . . ?
H871 C87 H873 109.5 . . ?
H872 C87 H873 109.5 . . ?
C80 C88 H881 109.5 . . ?
C80 C88 H882 109.5 . . ?
H881 C88 H882 109.5 . . ?
C80 C88 H883 109.5 . . ?
H881 C88 H883 109.5 . . ?
H882 C88 H883 109.5 . . ?
C80 C89 H891 109.5 . . ?
C80 C89 H892 109.5 . . ?
H891 C89 H892 109.5 . . ?
C80 C89 H893 109.5 . . ?
H891 C89 H893 109.5 . . ?
H892 C89 H893 109.5 . . ?
C93 S9 Zn3 109.02(15) . 2_656 yes
C96 N91 N92 118.8(3) . . ?
C93 N92 N91 123.4(3) . . yes
C93 N92 B3 121.7(3) . . yes
N91 N92 B3 114.9(3) . . yes
N92 C93 C94 117.4(3) . . ?
N92 C93 S9 118.3(3) . . ?
C94 C93 S9 124.3(3) . . ?
C95 C94 C93 120.1(4) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 119.0(4) . . ?
C94 C95 H95 120.5 . . ?
C96 C95 H95 120.5 . . ?
N91 C96 C95 121.1(3) . . ?
N91 C96 C90 117.0(3) . . ?
C95 C96 C90 121.7(3) . . ?
C99 C90 C98 115.2(4) . . ?
C99 C90 C96 112.0(3) . . ?
C98 C90 C96 108.3(4) . . ?
C99 C90 C97 113.3(4) . . ?
C98 C90 C97 98.9(4) . . ?
C96 C90 C97 108.1(3) . . ?
C90 C97 H971 109.5 . . ?
C90 C97 H972 109.5 . . ?
H971 C97 H972 109.5 . . ?
C90 C97 H973 109.5 . . ?
H971 C97 H973 109.5 . . ?
H972 C97 H973 109.5 . . ?
C90 C98 H981 109.5 . . ?
C90 C98 H982 109.5 . . ?
H981 C98 H982 109.5 . . ?
C90 C98 H983 109.5 . . ?
H981 C98 H983 109.5 . . ?
H982 C98 H983 109.5 . . ?
C90 C99 H991 109.5 . . ?
C90 C99 H992 109.5 . . ?
H991 C99 H992 109.5 . . ?
C90 C99 H993 109.5 . . ?
H991 C99 H993 109.5 . . ?
H992 C99 H993 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn1 2.6158(4) . yes
Zn1 S4 2.3316(9) . yes
Zn1 S2 2.3460(8) . yes
Zn1 S1 2.3506(8) 2_656 yes
B1 N12 1.547(4) . yes
B1 N22 1.566(4) . yes
B1 N32 1.575(4) . yes
B1 H1 1.040(16) . yes
S1 C13 1.723(3) . yes
N11 C16 1.306(4) . ?
N11 N12 1.353(3) . ?
N12 C13 1.345(3) . ?
C13 C14 1.427(4) . ?
C14 C15 1.367(4) . ?
C14 H14 0.95 . ?
C15 C16 1.406(4) . ?
C15 H15 0.95 . ?
C16 C10 1.524(7) . ?
C16 C110 1.57(3) . ?
C10 C19 1.522(6) . ?
C10 C18 1.526(5) . ?
C10 C17 1.536(6) . ?
C17 H171 0.98 . ?
C17 H172 0.98 . ?
C17 H173 0.98 . ?
C18 H181 0.98 . ?
C18 H182 0.98 . ?
C18 H183 0.98 . ?
C19 H191 0.98 . ?
C19 H192 0.98 . ?
C19 H193 0.98 . ?
C110 C117 1.530(10) . ?
C110 C119 1.530(10) . ?
C110 C118 1.532(10) . ?
C117 H111 0.98 . ?
C117 H112 0.98 . ?
C117 H113 0.98 . ?
C118 H114 0.98 . ?
C118 H115 0.98 . ?
C118 H116 0.98 . ?
C119 H117 0.98 . ?
C119 H118 0.98 . ?
C119 H119 0.98 . ?
S2 C23 1.710(3) . yes
N21 C26 1.300(4) . ?
N21 N22 1.362(3) . ?
N22 C23 1.355(4) . ?
C23 C24 1.435(4) . ?
C24 C25 1.351(4) . ?
C24 H24 0.95 . ?
C25 C26 1.433(5) . ?
C25 H25 0.95 . ?
C26 C20 1.527(5) . ?
C20 C27 1.528(6) . ?
C20 C28 1.530(5) . ?
C20 C29 1.530(5) . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C28 H281 0.98 . ?
C28 H282 0.98 . ?
C28 H283 0.98 . ?
C29 H291 0.98 . ?
C29 H292 0.98 . ?
C29 H293 0.98 . ?
S3 C33 1.732(3) . yes
N31 C36 1.311(4) . ?
N31 N32 1.350(3) . ?
N32 C33 1.338(4) . ?
C33 C34 1.400(5) . ?
C34 C35 1.355(5) . ?
C34 H34 0.95 . ?
C35 C36 1.397(5) . ?
C35 H35 0.95 . ?
C36 C30 1.501(9) . ?
C36 C130 1.68(5) . ?
C30 C37 1.504(6) . ?
C30 C39 1.513(6) . ?
C30 C38 1.545(6) . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C39 H391 0.98 . ?
C39 H392 0.98 . ?
C39 H393 0.98 . ?
C130 C138 1.530(10) . ?
C130 C137 1.533(10) . ?
C130 C139 1.541(10) . ?
C137 H131 0.98 . ?
C137 H132 0.98 . ?
C137 H133 0.98 . ?
C138 H134 0.98 . ?
C138 H135 0.98 . ?
C138 H136 0.98 . ?
C139 H137 0.98 . ?
C139 H138 0.98 . ?
C139 H139 0.98 . ?
I2 Zn2 2.6014(5) . yes
Zn2 S3 2.3346(9) . yes
Zn2 S5 2.3466(9) . yes
Zn2 S7 2.3511(10) . yes
B2 N52 1.560(4) . yes
B2 N62 1.568(4) . yes
B2 N42 1.574(4) . yes
B2 H2 1.038(16) . yes
S4 C43 1.723(3) . yes
N41 C46 1.300(4) . ?
N41 N42 1.355(3) . ?
N42 C43 1.344(4) . ?
C43 C44 1.423(5) . ?
C44 C45 1.338(5) . ?
C44 H44 0.95 . ?
C45 C46 1.413(5) . ?
C45 H45 0.95 . ?
C46 C40 1.538(5) . ?
C40 C47 1.503(6) . ?
C40 C48 1.509(6) . ?
C40 C49 1.532(6) . ?
C47 H471 0.98 . ?
C47 H472 0.98 . ?
C47 H473 0.98 . ?
C48 H481 0.98 . ?
C48 H482 0.98 . ?
C48 H483 0.98 . ?
C49 H491 0.98 . ?
C49 H492 0.98 . ?
C49 H493 0.98 . ?
S5 C53 1.726(4) . yes
N51 C56 1.306(4) . ?
N51 N52 1.370(4) . ?
N52 C53 1.334(4) . ?
C53 C54 1.395(5) . ?
C54 C55 1.350(6) . ?
C54 H54 0.95 . ?
C55 C56 1.427(6) . ?
C55 H55 0.95 . ?
C56 C50 1.511(5) . ?
C50 C58 1.501(6) . ?
C50 C57 1.506(6) . ?
C50 C59 1.535(6) . ?
C57 H571 0.98 . ?
C57 H572 0.98 . ?
C57 H573 0.98 . ?
C58 H581 0.98 . ?
C58 H582 0.98 . ?
C58 H583 0.98 . ?
C59 H591 0.98 . ?
C59 H592 0.98 . ?
C59 H593 0.98 . ?
S6 C63 1.718(4) . yes
N61 C66 1.309(4) . ?
N61 N62 1.364(4) . ?
N62 C63 1.343(4) . ?
C63 C64 1.417(5) . ?
C64 C65 1.333(6) . ?
C64 H64 0.95 . ?
C65 C66 1.417(6) . ?
C65 H65 0.95 . ?
C66 C60 1.480(5) . ?
C60 C67 1.503(6) . ?
C60 C69 1.538(6) . ?
C60 C68 1.557(6) . ?
C67 H671 0.98 . ?
C67 H672 0.98 . ?
C67 H673 0.98 . ?
C68 H681 0.98 . ?
C68 H682 0.98 . ?
C68 H683 0.98 . ?
C69 H691 0.98 . ?
C69 H692 0.98 . ?
C69 H693 0.98 . ?
I3 Zn3 2.5916(5) . yes
Zn3 S6 2.3435(9) . yes
Zn3 S8 2.3547(9) . yes
Zn3 S9 2.3262(12) 2_656 yes
B3 N72 1.552(5) . yes
B3 N92 1.564(5) . yes
B3 N82 1.564(5) . yes
B3 H3 1.039(17) . yes
S7 C73 1.734(3) . yes
N71 C76 1.325(5) . ?
N71 N72 1.356(4) . ?
N72 C73 1.339(4) . ?
C73 C74 1.411(5) . ?
C74 C75 1.350(5) . ?
C74 H74 0.95 . ?
C75 C76 1.396(5) . ?
C75 H75 0.95 . ?
C76 C70 1.522(5) . ?
C70 C78 1.454(5) . ?
C70 C77 1.469(6) . ?
C70 C79 1.624(6) . ?
C77 H771 0.98 . ?
C77 H772 0.98 . ?
C77 H773 0.98 . ?
C78 H781 0.98 . ?
C78 H782 0.98 . ?
C78 H783 0.98 . ?
C79 H791 0.98 . ?
C79 H792 0.98 . ?
C79 H793 0.98 . ?
S8 C83 1.714(3) . yes
N81 C86 1.302(5) . ?
N81 N82 1.354(4) . ?
N82 C83 1.354(4) . ?
C83 C84 1.431(5) . ?
C84 C85 1.342(5) . ?
C84 H84 0.95 . ?
C85 C86 1.399(5) . ?
C85 H85 0.95 . ?
C86 C80 1.536(5) . ?
C80 C87 1.502(6) . ?
C80 C89 1.510(6) . ?
C80 C88 1.519(6) . ?
C87 H871 0.98 . ?
C87 H872 0.98 . ?
C87 H873 0.98 . ?
C88 H881 0.98 . ?
C88 H882 0.98 . ?
C88 H883 0.98 . ?
C89 H891 0.98 . ?
C89 H892 0.98 . ?
C89 H893 0.98 . ?
S9 C93 1.733(4) . yes
N91 C96 1.304(5) . ?
N91 N92 1.368(4) . ?
N92 C93 1.333(5) . ?
C93 C94 1.397(5) . ?
C94 C95 1.350(6) . ?
C94 H94 0.95 . ?
C95 C96 1.404(6) . ?
C95 H95 0.95 . ?
C96 C90 1.519(5) . ?
C90 C99 1.494(6) . ?
C90 C98 1.501(6) . ?
C90 C97 1.519(6) . ?
C97 H971 0.98 . ?
C97 H972 0.98 . ?
C97 H973 0.98 . ?
C98 H981 0.98 . ?
C98 H982 0.98 . ?
C98 H983 0.98 . ?
C99 H991 0.98 . ?
C99 H992 0.98 . ?
C99 H993 0.98 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16 N11 N12 C13 2.6(4) . . . .
C16 N11 N12 B1 -174.7(3) . . . .
N22 B1 N12 C13 -169.4(2) . . . .
N32 B1 N12 C13 74.9(3) . . . .
N22 B1 N12 N11 7.9(3) . . . .
N32 B1 N12 N11 -107.7(3) . . . .
N11 N12 C13 C14 -5.0(4) . . . .
B1 N12 C13 C14 172.0(3) . . . .
N11 N12 C13 S1 174.8(2) . . . .
B1 N12 C13 S1 -8.2(4) . . . .
Zn1 S1 C13 N12 139.5(2) 2_656 . . .
Zn1 S1 C13 C14 -40.7(3) 2_656 . . .
N12 C13 C14 C15 4.6(4) . . . .
S1 C13 C14 C15 -175.2(2) . . . .
C13 C14 C15 C16 -1.9(5) . . . .
N12 N11 C16 C15 0.4(5) . . . .
N12 N11 C16 C10 -175.3(3) . . . .
N12 N11 C16 C110 165.5(11) . . . .
C14 C15 C16 N11 -0.6(5) . . . .
C14 C15 C16 C10 174.7(3) . . . .
C14 C15 C16 C110 -165.4(10) . . . .
N11 C16 C10 C19 -109.1(4) . . . .
C15 C16 C10 C19 75.3(5) . . . .
N11 C16 C10 C18 12.2(6) . . . .
C15 C16 C10 C18 -163.4(4) . . . .
N11 C16 C10 C17 133.5(4) . . . .
C15 C16 C10 C17 -42.1(5) . . . .
N11 C16 C110 C117 -59(2) . . . .
C15 C16 C110 C117 106.3(16) . . . .
N11 C16 C110 C119 55.5(17) . . . .
C15 C16 C110 C119 -139.1(13) . . . .
N11 C16 C110 C118 171.5(15) . . . .
C15 C16 C110 C118 -23(2) . . . .
C26 N21 N22 C23 5.9(4) . . . .
C26 N21 N22 B1 -175.6(3) . . . .
N12 B1 N22 C23 87.2(3) . . . .
N32 B1 N22 C23 -154.5(2) . . . .
N12 B1 N22 N21 -91.4(3) . . . .
N32 B1 N22 N21 26.9(3) . . . .
N21 N22 C23 C24 -10.0(4) . . . .
B1 N22 C23 C24 171.6(3) . . . .
N21 N22 C23 S2 166.6(2) . . . .
B1 N22 C23 S2 -11.8(4) . . . .
Zn1 S2 C23 N22 155.7(2) . . . .
Zn1 S2 C23 C24 -27.9(3) . . . .
N22 C23 C24 C25 6.3(4) . . . .
S2 C23 C24 C25 -170.2(3) . . . .
C23 C24 C25 C26 1.0(5) . . . .
N22 N21 C26 C25 2.2(5) . . . .
N22 N21 C26 C20 -176.2(3) . . . .
C24 C25 C26 N21 -5.4(5) . . . .
C24 C25 C26 C20 172.9(3) . . . .
N21 C26 C20 C27 115.4(3) . . . .
C25 C26 C20 C27 -62.9(4) . . . .
N21 C26 C20 C28 -123.9(3) . . . .
C25 C26 C20 C28 57.7(4) . . . .
N21 C26 C20 C29 -3.7(5) . . . .
C25 C26 C20 C29 177.9(3) . . . .
C36 N31 N32 C33 2.2(4) . . . .
C36 N31 N32 B1 -179.6(3) . . . .
N12 B1 N32 C33 -167.1(3) . . . .
N22 B1 N32 C33 74.5(3) . . . .
N12 B1 N32 N31 14.7(3) . . . .
N22 B1 N32 N31 -103.7(3) . . . .
N31 N32 C33 C34 -4.1(5) . . . .
B1 N32 C33 C34 177.9(3) . . . .
N31 N32 C33 S3 176.1(2) . . . .
B1 N32 C33 S3 -1.9(4) . . . .
Zn2 S3 C33 N32 -160.4(2) . . . .
Zn2 S3 C33 C34 19.8(4) . . . .
N32 C33 C34 C35 4.4(6) . . . .
S3 C33 C34 C35 -175.8(3) . . . .
C33 C34 C35 C36 -3.1(6) . . . .
N32 N31 C36 C35 -0.6(5) . . . .
N32 N31 C36 C30 -176.9(3) . . . .
N32 N31 C36 C130 -173.9(8) . . . .
C34 C35 C36 N31 1.2(6) . . . .
C34 C35 C36 C30 177.3(4) . . . .
C34 C35 C36 C130 172.6(10) . . . .
N31 C36 C30 C37 -8.7(6) . . . .
C35 C36 C30 C37 175.1(4) . . . .
N31 C36 C30 C39 -130.4(4) . . . .
C35 C36 C30 C39 53.4(5) . . . .
N31 C36 C30 C38 115.0(4) . . . .
C35 C36 C30 C38 -61.2(6) . . . .
N31 C36 C130 C138 -76.5(16) . . . .
C35 C36 C130 C138 111.3(16) . . . .
N31 C36 C130 C137 178.7(16) . . . .
C35 C36 C130 C137 7(2) . . . .
N31 C36 C130 C139 71.5(17) . . . .
C35 C36 C130 C139 -100.7(17) . . . .
C46 N41 N42 C43 2.5(5) . . . .
C46 N41 N42 B2 -179.3(3) . . . .
N52 B2 N42 C43 73.8(3) . . . .
N62 B2 N42 C43 -170.3(3) . . . .
N52 B2 N42 N41 -104.4(3) . . . .
N62 B2 N42 N41 11.4(4) . . . .
N41 N42 C43 C44 -3.2(5) . . . .
B2 N42 C43 C44 178.8(3) . . . .
N41 N42 C43 S4 176.5(2) . . . .
B2 N42 C43 S4 -1.6(4) . . . .
Zn1 S4 C43 N42 -167.6(2) . . . .
Zn1 S4 C43 C44 12.0(4) . . . .
N42 C43 C44 C45 1.9(6) . . . .
S4 C43 C44 C45 -177.8(4) . . . .
C43 C44 C45 C46 -0.1(7) . . . .
N42 N41 C46 C45 -0.5(6) . . . .
N42 N41 C46 C40 -177.9(3) . . . .
C44 C45 C46 N41 -0.6(7) . . . .
C44 C45 C46 C40 176.7(4) . . . .
N41 C46 C40 C47 -126.6(4) . . . .
C45 C46 C40 C47 56.0(6) . . . .
N41 C46 C40 C48 -5.1(6) . . . .
C45 C46 C40 C48 177.4(5) . . . .
N41 C46 C40 C49 116.7(4) . . . .
C45 C46 C40 C49 -60.7(6) . . . .
C56 N51 N52 C53 0.6(5) . . . .
C56 N51 N52 B2 -177.9(3) . . . .
N62 B2 N52 C53 88.5(3) . . . .
N42 B2 N52 C53 -155.2(3) . . . .
N62 B2 N52 N51 -93.1(3) . . . .
N42 B2 N52 N51 23.2(3) . . . .
N51 N52 C53 C54 -3.9(5) . . . .
B2 N52 C53 C54 174.4(3) . . . .
N51 N52 C53 S5 171.4(2) . . . .
B2 N52 C53 S5 -10.3(4) . . . .
Zn2 S5 C53 N52 153.8(2) . . . .
Zn2 S5 C53 C54 -31.3(3) . . . .
N52 C53 C54 C55 2.6(6) . . . .
S5 C53 C54 C55 -172.4(3) . . . .
C53 C54 C55 C56 1.6(6) . . . .
N52 N51 C56 C55 3.9(5) . . . .
N52 N51 C56 C50 179.3(3) . . . .
C54 C55 C56 N51 -5.0(6) . . . .
C54 C55 C56 C50 179.9(4) . . . .
N51 C56 C50 C58 -109.2(4) . . . .
C55 C56 C50 C58 66.1(5) . . . .
N51 C56 C50 C57 9.0(5) . . . .
C55 C56 C50 C57 -175.7(4) . . . .
N51 C56 C50 C59 131.7(4) . . . .
C55 C56 C50 C59 -53.0(5) . . . .
C66 N61 N62 C63 1.8(5) . . . .
C66 N61 N62 B2 -175.8(3) . . . .
N52 B2 N62 C63 -167.2(3) . . . .
N42 B2 N62 C63 77.8(3) . . . .
N52 B2 N62 N61 10.5(3) . . . .
N42 B2 N62 N61 -104.5(3) . . . .
N61 N62 C63 C64 -3.5(5) . . . .
B2 N62 C63 C64 174.0(3) . . . .
N61 N62 C63 S6 174.0(2) . . . .
B2 N62 C63 S6 -8.5(4) . . . .
Zn3 S6 C63 N62 137.4(2) . . . .
Zn3 S6 C63 C64 -45.3(3) . . . .
N62 C63 C64 C65 1.4(6) . . . .
S6 C63 C64 C65 -176.0(3) . . . .
C63 C64 C65 C66 2.1(7) . . . .
N62 N61 C66 C65 1.9(6) . . . .
N62 N61 C66 C60 -179.7(3) . . . .
C64 C65 C66 N61 -3.9(7) . . . .
C64 C65 C66 C60 177.8(4) . . . .
N61 C66 C60 C67 -110.4(4) . . . .
C65 C66 C60 C67 68.0(5) . . . .
N61 C66 C60 C69 129.7(4) . . . .
C65 C66 C60 C69 -51.9(6) . . . .
N61 C66 C60 C68 12.4(6) . . . .
C65 C66 C60 C68 -169.3(4) . . . .
C76 N71 N72 C73 3.5(4) . . . .
C76 N71 N72 B3 -174.1(3) . . . .
N92 B3 N72 C73 75.3(4) . . . .
N82 B3 N72 C73 -168.1(3) . . . .
N92 B3 N72 N71 -107.1(3) . . . .
N82 B3 N72 N71 9.5(4) . . . .
N71 N72 C73 C74 -3.5(4) . . . .
B3 N72 C73 C74 173.9(3) . . . .
N71 N72 C73 S7 175.5(2) . . . .
B3 N72 C73 S7 -7.1(4) . . . .
Zn2 S7 C73 N72 136.9(2) . . . .
Zn2 S7 C73 C74 -44.2(3) . . . .
N72 C73 C74 C75 1.4(5) . . . .
S7 C73 C74 C75 -177.6(3) . . . .
C73 C74 C75 C76 0.6(6) . . . .
N72 N71 C76 C75 -1.4(5) . . . .
N72 N71 C76 C70 -178.7(3) . . . .
C74 C75 C76 N71 -0.6(6) . . . .
C74 C75 C76 C70 176.3(4) . . . .
N71 C76 C70 C78 -51.8(5) . . . .
C75 C76 C70 C78 131.1(4) . . . .
N71 C76 C70 C77 177.6(4) . . . .
C75 C76 C70 C77 0.4(6) . . . .
N71 C76 C70 C79 59.0(4) . . . .
C75 C76 C70 C79 -118.1(4) . . . .
C86 N81 N82 C83 5.7(5) . . . .
C86 N81 N82 B3 -176.9(3) . . . .
N72 B3 N82 C83 83.9(4) . . . .
N92 B3 N82 C83 -157.1(3) . . . .
N72 B3 N82 N81 -93.4(3) . . . .
N92 B3 N82 N81 25.6(4) . . . .
N81 N82 C83 C84 -8.7(5) . . . .
B3 N82 C83 C84 174.2(3) . . . .
N81 N82 C83 S8 168.2(2) . . . .
B3 N82 C83 S8 -8.9(4) . . . .
Zn3 S8 C83 N82 157.2(2) . . . .
Zn3 S8 C83 C84 -26.1(4) . . . .
N82 C83 C84 C85 5.3(5) . . . .
S8 C83 C84 C85 -171.5(3) . . . .
C83 C84 C85 C86 0.6(6) . . . .
N82 N81 C86 C85 0.8(5) . . . .
N82 N81 C86 C80 -178.6(3) . . . .
C84 C85 C86 N81 -3.9(6) . . . .
C84 C85 C86 C80 175.5(4) . . . .
N81 C86 C80 C87 -122.3(4) . . . .
C85 C86 C80 C87 58.3(5) . . . .
N81 C86 C80 C89 118.5(5) . . . .
C85 C86 C80 C89 -60.9(6) . . . .
N81 C86 C80 C88 -2.8(6) . . . .
C85 C86 C80 C88 177.8(4) . . . .
C96 N91 N92 C93 2.9(6) . . . .
C96 N91 N92 B3 -179.9(4) . . . .
N72 B3 N92 C93 -166.3(3) . . . .
N82 B3 N92 C93 75.2(4) . . . .
N72 B3 N92 N91 16.5(4) . . . .
N82 B3 N92 N91 -102.0(3) . . . .
N91 N92 C93 C94 -4.8(6) . . . .
B3 N92 C93 C94 178.2(4) . . . .
N91 N92 C93 S9 175.9(3) . . . .
B3 N92 C93 S9 -1.1(5) . . . .
Zn3 S9 C93 N92 -163.5(3) 2_656 . . .
Zn3 S9 C93 C94 17.3(5) 2_656 . . .
N92 C93 C94 C95 4.0(7) . . . .
S9 C93 C94 C95 -176.7(4) . . . .
C93 C94 C95 C96 -1.5(8) . . . .
N92 N91 C96 C95 -0.1(7) . . . .
N92 N91 C96 C90 -175.5(4) . . . .
C94 C95 C96 N91 -0.5(8) . . . .
C94 C95 C96 C90 174.6(5) . . . .
N91 C96 C90 C99 -7.3(6) . . . .
C95 C96 C90 C99 177.4(5) . . . .
N91 C96 C90 C98 120.9(4) . . . .
C95 C96 C90 C98 -54.4(6) . . . .
N91 C96 C90 C97 -132.9(4) . . . .
C95 C96 C90 C97 51.8(6) . . . .
