#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315040.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_4315040
loop_
_publ_author_name
'Donald J. Darensbourg'
'Osit Karroonnirun'
_publ_section_title
;
 Ring-Opening Polymerization of Lactides Catalyzed by Natural Amino-Acid
 Based Zinc Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2360
_journal_page_last               2371
_journal_paper_doi               10.1021/ic902271x
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_sum            'C33 H67 N3 O S Si2 Zn'
_chemical_formula_weight         675.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.946(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.315(7)
_cell_length_b                   10.089(5)
_cell_length_c                   26.190(13)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.17
_cell_volume                     3910(3)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44430
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_correction_T_min  0.8933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         17705
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0566P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                15771
_reflns_number_total             17705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902271x_si_001_3.cif
_cod_data_source_block           znmethio
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38515(16) 0.2115(2) 0.42161(9) 0.0196(5) Uani 1 1 d . . .
C2 C 0.46482(16) 0.1574(3) 0.45748(9) 0.0207(5) Uani 1 1 d . . .
C3 C 0.53911(17) 0.1339(2) 0.43924(10) 0.0219(6) Uani 1 1 d . . .
H3 H 0.5899 0.0941 0.4630 0.026 Uiso 1 1 calc R . .
C4 C 0.54671(16) 0.1638(3) 0.38796(9) 0.0234(5) Uani 1 1 d . A .
C5 C 0.47327(16) 0.2223(3) 0.35487(10) 0.0219(5) Uani 1 1 d . . .
H5 H 0.4767 0.2483 0.3206 0.026 Uiso 1 1 calc R . .
C6 C 0.39215(16) 0.2456(3) 0.36981(9) 0.0190(5) Uani 1 1 d . . .
C7 C 0.46353(17) 0.1272(2) 0.51493(9) 0.0225(6) Uani 1 1 d . . .
C8 C 0.39381(19) 0.0193(3) 0.51637(10) 0.0288(6) Uani 1 1 d . . .
H8A H 0.3341 0.0479 0.4956 0.043 Uiso 1 1 calc R . .
H8B H 0.3920 0.0038 0.5530 0.043 Uiso 1 1 calc R . .
H8C H 0.4108 -0.0629 0.5015 0.043 Uiso 1 1 calc R . .
C9 C 0.44179(17) 0.2543(3) 0.54157(9) 0.0264(6) Uani 1 1 d . . .
H9A H 0.3847 0.2918 0.5206 0.040 Uiso 1 1 calc R . .
H9B H 0.4905 0.3189 0.5440 0.040 Uiso 1 1 calc R . .
H9C H 0.4363 0.2334 0.5771 0.040 Uiso 1 1 calc R . .
C10 C 0.55677(18) 0.0785(3) 0.54768(10) 0.0284(6) Uani 1 1 d . . .
H10A H 0.5552 0.0662 0.5845 0.043 Uiso 1 1 calc R . .
H10B H 0.6030 0.1443 0.5459 0.043 Uiso 1 1 calc R . .
H10C H 0.5713 -0.0060 0.5333 0.043 Uiso 1 1 calc R . .
C11 C 0.63564(18) 0.1367(3) 0.37331(10) 0.0269(6) Uani 1 1 d D . .
C12 C 0.7109(2) 0.2212(4) 0.40826(14) 0.0515(10) Uani 1 1 d . A .
H12A H 0.7684 0.2014 0.3999 0.077 Uiso 1 1 calc R . .
H12B H 0.7161 0.2010 0.4455 0.077 Uiso 1 1 calc R . .
H12C H 0.6965 0.3153 0.4017 0.077 Uiso 1 1 calc R . .
C13 C 0.632(2) 0.182(2) 0.3169(4) 0.041(3) Uani 0.62(5) 1 d PD A 1
H13A H 0.6898 0.1602 0.3088 0.062 Uiso 0.62(5) 1 calc PR A 1
H13B H 0.6223 0.2776 0.3139 0.062 Uiso 0.62(5) 1 calc PR A 1
H13C H 0.5830 0.1359 0.2918 0.062 Uiso 0.62(5) 1 calc PR A 1
C14 C 0.6535(16) -0.0119(9) 0.3765(10) 0.039(3) Uani 0.62(5) 1 d PD A 1
H14A H 0.6055 -0.0577 0.3504 0.058 Uiso 0.62(5) 1 calc PR A 1
H14B H 0.6546 -0.0437 0.4120 0.058 Uiso 0.62(5) 1 calc PR A 1
H14C H 0.7119 -0.0301 0.3691 0.058 Uiso 0.62(5) 1 calc PR A 1
C13A C 0.622(3) 0.151(4) 0.3137(6) 0.041(3) Uani 0.38(5) 1 d PD A 2
H13D H 0.6040 0.2427 0.3032 0.062 Uiso 0.38(5) 1 calc PR A 2
H13E H 0.5748 0.0902 0.2952 0.062 Uiso 0.38(5) 1 calc PR A 2
H13F H 0.6788 0.1310 0.3046 0.062 Uiso 0.38(5) 1 calc PR A 2
C14A C 0.673(2) -0.0023(16) 0.3886(13) 0.039(3) Uani 0.38(5) 1 d PD A 2
H14D H 0.6299 -0.0684 0.3695 0.058 Uiso 0.38(5) 1 calc PR A 2
H14E H 0.6822 -0.0149 0.4268 0.058 Uiso 0.38(5) 1 calc PR A 2
H14F H 0.7307 -0.0126 0.3794 0.058 Uiso 0.38(5) 1 calc PR A 2
C15 C 0.32372(16) 0.3200(3) 0.33331(9) 0.0198(5) Uani 1 1 d . . .
H15 H 0.3421 0.3654 0.3061 0.024 Uiso 1 1 calc R . .
C16 C 0.18652(16) 0.4357(2) 0.30012(9) 0.0195(5) Uani 1 1 d . . .
H16 H 0.2253 0.5159 0.3012 0.023 Uiso 1 1 calc R . .
C17 C 0.10814(15) 0.4709(3) 0.32385(9) 0.0233(5) Uani 1 1 d . . .
H17A H 0.0879 0.5624 0.3133 0.028 Uiso 1 1 calc R . .
H17B H 0.0569 0.4105 0.3090 0.028 Uiso 1 1 calc R . .
C18 C 0.04909(19) 0.4769(3) 0.39990(11) 0.0320(6) Uani 1 1 d . . .
H18A H 0.0079 0.4032 0.3864 0.048 Uiso 1 1 calc R . .
H18B H 0.0197 0.5608 0.3866 0.048 Uiso 1 1 calc R . .
H18C H 0.0643 0.4770 0.4386 0.048 Uiso 1 1 calc R . .
C19 C 0.19843(18) 0.5631(3) 0.40673(10) 0.0317(6) Uani 1 1 d . . .
H19A H 0.1740 0.6512 0.3954 0.048 Uiso 1 1 calc R . .
H19B H 0.2544 0.5494 0.3959 0.048 Uiso 1 1 calc R . .
H19C H 0.2110 0.5564 0.4453 0.048 Uiso 1 1 calc R . .
C20 C 0.1335(2) -0.0422(3) 0.49533(13) 0.0456(8) Uani 1 1 d . . .
H20A H 0.1954 -0.0573 0.4928 0.068 Uiso 1 1 calc R . .
H20B H 0.0940 -0.1123 0.4762 0.068 Uiso 1 1 calc R . .
H20C H 0.1323 -0.0432 0.5326 0.068 Uiso 1 1 calc R . .
C21 C -0.0266(2) 0.1402(3) 0.47043(12) 0.0430(8) Uani 1 1 d . . .
H21A H -0.0623 0.0639 0.4537 0.065 Uiso 1 1 calc R . .
H21B H -0.0525 0.2217 0.4524 0.065 Uiso 1 1 calc R . .
H21C H -0.0275 0.1448 0.5077 0.065 Uiso 1 1 calc R . .
C22 C 0.1623(2) 0.2506(4) 0.51024(10) 0.0384(7) Uani 1 1 d . . .
H22A H 0.1368 0.3386 0.4997 0.058 Uiso 1 1 calc R . .
H22B H 0.2247 0.2474 0.5072 0.058 Uiso 1 1 calc R . .
H22C H 0.1614 0.2331 0.5469 0.058 Uiso 1 1 calc R . .
C23 C 0.08854(19) 0.0414(3) 0.29457(11) 0.0328(6) Uani 1 1 d . . .
H23A H 0.1322 -0.0315 0.3025 0.049 Uiso 1 1 calc R . .
H23B H 0.1200 0.1241 0.2909 0.049 Uiso 1 1 calc R . .
H23C H 0.0431 0.0227 0.2615 0.049 Uiso 1 1 calc R . .
C24 C 0.0004(2) -0.1137(3) 0.36513(13) 0.0436(8) Uani 1 1 d . . .
H24A H -0.0330 -0.1098 0.3923 0.065 Uiso 1 1 calc R . .
H24B H 0.0554 -0.1665 0.3781 0.065 Uiso 1 1 calc R . .
H24C H -0.0375 -0.1547 0.3331 0.065 Uiso 1 1 calc R . .
C25 C -0.07725(19) 0.1477(4) 0.32185(12) 0.0392(8) Uani 1 1 d . . .
H25A H -0.0650 0.2341 0.3081 0.059 Uiso 1 1 calc R . .
H25B H -0.1084 0.1605 0.3498 0.059 Uiso 1 1 calc R . .
H25C H -0.1154 0.0951 0.2932 0.059 Uiso 1 1 calc R . .
C26 C 0.15094(16) 0.3908(2) 0.24258(9) 0.0227(5) Uani 1 1 d . . .
H26A H 0.2016 0.3524 0.2304 0.027 Uiso 1 1 calc R . .
H26B H 0.1055 0.3200 0.2410 0.027 Uiso 1 1 calc R . .
C27 C 0.10820(17) 0.5016(3) 0.20508(10) 0.0285(6) Uani 1 1 d . . .
H27A H 0.0708 0.5569 0.2225 0.034 Uiso 1 1 calc R . .
H27B H 0.0674 0.4619 0.1731 0.034 Uiso 1 1 calc R . .
C28 C 0.2023(2) 0.5167(3) 0.12829(11) 0.0351(7) Uani 1 1 d . . .
H28A H 0.1454 0.5179 0.1006 0.053 Uiso 1 1 calc R . .
H28B H 0.2191 0.4249 0.1385 0.053 Uiso 1 1 calc R . .
H28C H 0.2500 0.5580 0.1149 0.053 Uiso 1 1 calc R . .
C29 C 0.10921(16) 0.2137(2) 0.07225(9) 0.0171(5) Uani 1 1 d . . .
C30 C 0.03002(15) 0.2646(3) 0.03617(8) 0.0165(4) Uani 1 1 d . . .
C31 C -0.04662(16) 0.2859(2) 0.05390(9) 0.0182(5) Uani 1 1 d . . .
H31 H -0.0981 0.3231 0.0299 0.022 Uiso 1 1 calc R . .
C32 C -0.05299(14) 0.2556(3) 0.10563(9) 0.0172(5) Uani 1 1 d . . .
C33 C 0.02154(15) 0.1994(2) 0.13870(9) 0.0179(5) Uani 1 1 d . . .
H33 H 0.0183 0.1723 0.1729 0.021 Uiso 1 1 calc R . .
C34 C 0.10345(14) 0.1800(2) 0.12407(8) 0.0159(5) Uani 1 1 d . . .
C35 C 0.02938(16) 0.2924(2) -0.02171(9) 0.0194(5) Uani 1 1 d . . .
C36 C 0.05132(17) 0.1643(3) -0.04701(9) 0.0235(5) Uani 1 1 d . . .
H36A H 0.0487 0.1805 -0.0843 0.035 Uiso 1 1 calc R . .
H36B H 0.0072 0.0959 -0.0445 0.035 Uiso 1 1 calc R . .
H36C H 0.1121 0.1343 -0.0285 0.035 Uiso 1 1 calc R . .
C37 C 0.09819(17) 0.4002(3) -0.02461(10) 0.0241(6) Uani 1 1 d . . .
H37A H 0.0834 0.4816 -0.0082 0.036 Uiso 1 1 calc R . .
H37B H 0.0963 0.4178 -0.0617 0.036 Uiso 1 1 calc R . .
H37C H 0.1589 0.3705 -0.0058 0.036 Uiso 1 1 calc R . .
C38 C -0.06303(16) 0.3391(3) -0.05470(9) 0.0247(6) Uani 1 1 d . . .
H38A H -0.0794 0.4219 -0.0399 0.037 Uiso 1 1 calc R . .
H38B H -0.1085 0.2713 -0.0541 0.037 Uiso 1 1 calc R . .
H38C H -0.0603 0.3542 -0.0912 0.037 Uiso 1 1 calc R . .
C39 C -0.14196(16) 0.2808(3) 0.12079(10) 0.0216(5) Uani 1 1 d . . .
C40 C -0.1701(2) 0.4253(3) 0.11128(13) 0.0359(7) Uani 1 1 d . . .
H40A H -0.1815 0.4456 0.0735 0.054 Uiso 1 1 calc R . .
H40B H -0.1217 0.4826 0.1314 0.054 Uiso 1 1 calc R . .
H40C H -0.2254 0.4408 0.1227 0.054 Uiso 1 1 calc R . .
C41 C -0.13295(18) 0.2489(4) 0.17923(10) 0.0360(7) Uani 1 1 d . . .
H41A H -0.1910 0.2641 0.1875 0.054 Uiso 1 1 calc R . .
H41B H -0.0868 0.3063 0.2014 0.054 Uiso 1 1 calc R . .
H41C H -0.1152 0.1559 0.1861 0.054 Uiso 1 1 calc R . .
C42 C -0.21498(17) 0.1914(3) 0.08734(11) 0.0332(7) Uani 1 1 d . . .
H42A H -0.2228 0.2117 0.0498 0.050 Uiso 1 1 calc R . .
H42B H -0.2721 0.2064 0.0968 0.050 Uiso 1 1 calc R . .
H42C H -0.1970 0.0984 0.0939 0.050 Uiso 1 1 calc R . .
C43 C 0.17309(16) 0.1112(2) 0.16195(9) 0.0175(5) Uani 1 1 d . . .
H43 H 0.1562 0.0692 0.1904 0.021 Uiso 1 1 calc R . .
C44 C 0.31558(17) -0.0018(2) 0.19203(9) 0.0204(5) Uani 1 1 d . . .
H44 H 0.3768 0.0378 0.2066 0.025 Uiso 1 1 calc R . .
C45 C 0.32269(16) -0.1045(2) 0.15003(9) 0.0223(5) Uani 1 1 d . . .
H45A H 0.3671 -0.1734 0.1665 0.027 Uiso 1 1 calc R . .
H45B H 0.2633 -0.1481 0.1364 0.027 Uiso 1 1 calc R . .
C46 C 0.31246(17) -0.1196(3) 0.05682(10) 0.0280(6) Uani 1 1 d . . .
H46A H 0.3321 -0.2121 0.0622 0.042 Uiso 1 1 calc R . .
H46B H 0.3333 -0.0818 0.0276 0.042 Uiso 1 1 calc R . .
H46C H 0.2463 -0.1156 0.0483 0.042 Uiso 1 1 calc R . .
C47 C 0.45044(16) -0.0438(3) 0.11598(11) 0.0290(6) Uani 1 1 d . . .
H47A H 0.4684 0.0040 0.0877 0.043 Uiso 1 1 calc R . .
H47B H 0.4721 -0.1355 0.1173 0.043 Uiso 1 1 calc R . .
H47C H 0.4769 -0.0004 0.1499 0.043 Uiso 1 1 calc R . .
C48 C 0.34238(19) 0.1923(3) -0.01449(10) 0.0313(6) Uani 1 1 d . . .
H48A H 0.2819 0.1799 -0.0091 0.047 Uiso 1 1 calc R . .
H48B H 0.3753 0.1081 -0.0086 0.047 Uiso 1 1 calc R . .
H48C H 0.3370 0.2226 -0.0507 0.047 Uiso 1 1 calc R . .
C49 C 0.3578(2) 0.4844(3) 0.00822(12) 0.0373(7) Uani 1 1 d . . .
H49A H 0.3982 0.5543 0.0267 0.056 Uiso 1 1 calc R . .
H49B H 0.2980 0.4952 0.0147 0.056 Uiso 1 1 calc R . .
H49C H 0.3525 0.4905 -0.0298 0.056 Uiso 1 1 calc R . .
C50 C 0.52426(19) 0.3166(4) 0.02680(11) 0.0385(7) Uani 1 1 d . . .
H50A H 0.5514 0.2298 0.0378 0.058 Uiso 1 1 calc R . .
H50B H 0.5593 0.3857 0.0494 0.058 Uiso 1 1 calc R . .
H50C H 0.5244 0.3331 -0.0101 0.058 Uiso 1 1 calc R . .
C51 C 0.41818(19) 0.3483(3) 0.20861(10) 0.0316(6) Uani 1 1 d . . .
H51A H 0.4089 0.2548 0.2160 0.047 Uiso 1 1 calc R . .
H51B H 0.3602 0.3951 0.2011 0.047 Uiso 1 1 calc R . .
H51C H 0.4602 0.3885 0.2394 0.047 Uiso 1 1 calc R . .
C52 C 0.58240(18) 0.2871(3) 0.17124(11) 0.0370(8) Uani 1 1 d . . .
H52A H 0.6127 0.2980 0.1428 0.055 Uiso 1 1 calc R . .
H52B H 0.5780 0.1926 0.1788 0.055 Uiso 1 1 calc R . .
H52C H 0.6173 0.3325 0.2031 0.055 Uiso 1 1 calc R . .
C53 C 0.4829(2) 0.5425(3) 0.14097(12) 0.0384(7) Uani 1 1 d . . .
H53A H 0.4242 0.5874 0.1324 0.058 Uiso 1 1 calc R . .
H53B H 0.5117 0.5554 0.1120 0.058 Uiso 1 1 calc R . .
H53C H 0.5215 0.5798 0.1736 0.058 Uiso 1 1 calc R . .
C54 C 0.28469(16) -0.0616(2) 0.23746(9) 0.0227(5) Uani 1 1 d . . .
H54A H 0.2276 -0.1104 0.2231 0.027 Uiso 1 1 calc R . .
H54B H 0.2720 0.0109 0.2600 0.027 Uiso 1 1 calc R . .
C55 C 0.35341(17) -0.1553(3) 0.27141(10) 0.0296(6) Uani 1 1 d . . .
H55A H 0.4099 -0.1059 0.2867 0.036 Uiso 1 1 calc R . .
H55B H 0.3675 -0.2264 0.2487 0.036 Uiso 1 1 calc R . .
C56 C 0.3286(2) -0.0936(3) 0.36991(10) 0.0388(7) Uani 1 1 d . . .
H56A H 0.2905 -0.0194 0.3533 0.058 Uiso 1 1 calc R . .
H56B H 0.3921 -0.0657 0.3797 0.058 Uiso 1 1 calc R . .
H56C H 0.3109 -0.1217 0.4016 0.058 Uiso 1 1 calc R . .
C80 C 0.6444(5) 0.8755(11) 0.2203(4) 0.124(5) Uani 0.507(4) 1 d PD B 1
H80A H 0.6774 0.8419 0.2550 0.186 Uiso 0.507(4) 1 calc PR B 1
H80B H 0.5835 0.8374 0.2106 0.186 Uiso 0.507(4) 1 calc PR B 1
H80C H 0.6402 0.9723 0.2216 0.186 Uiso 0.507(4) 1 calc PR B 1
C81 C 0.6949(3) 0.8360(16) 0.1788(4) 0.097(3) Uani 0.507(4) 1 d PD B 1
H81A H 0.6845 0.7411 0.1696 0.117 Uiso 0.507(4) 1 calc PR B 1
H81B H 0.6725 0.8890 0.1462 0.117 Uiso 0.507(4) 1 calc PR B 1
C82 C 0.7965(3) 0.8615(8) 0.2020(2) 0.079(2) Uani 0.507(4) 1 d PD B 1
H82A H 0.8084 0.9581 0.2046 0.094 Uiso 0.507(4) 1 calc PR B 1
H82B H 0.8163 0.8231 0.2380 0.094 Uiso 0.507(4) 1 calc PR B 1
C83 C 0.8490(4) 0.7972(8) 0.1657(3) 0.0724(19) Uani 0.507(4) 1 d PD B 1
H83A H 0.8250 0.8292 0.1290 0.087 Uiso 0.507(4) 1 calc PR B 1
H83B H 0.8419 0.6997 0.1659 0.087 Uiso 0.507(4) 1 calc PR B 1
C84 C 0.9497(3) 0.8343(13) 0.1859(4) 0.090(4) Uani 0.507(4) 1 d PD B 1
H84A H 0.9568 0.9302 0.1825 0.134 Uiso 0.507(4) 1 calc PR B 1
H84B H 0.9846 0.7877 0.1649 0.134 Uiso 0.507(4) 1 calc PR B 1
H84C H 0.9717 0.8086 0.2231 0.134 Uiso 0.507(4) 1 calc PR B 1
C90 C 0.5441(3) 0.5813(11) 0.3171(3) 0.051(3) Uani 0.509(3) 1 d PD C 3
H90A H 0.5469 0.4931 0.3331 0.077 Uiso 0.509(3) 1 calc PR C 3
H90B H 0.4899 0.5879 0.2876 0.077 Uiso 0.509(3) 1 calc PR C 3
H90C H 0.5418 0.6488 0.3436 0.077 Uiso 0.509(3) 1 calc PR C 3
C91 C 0.6286(3) 0.6035(8) 0.29673(18) 0.0503(13) Uani 0.509(3) 1 d PD C 3
H91A H 0.6228 0.6875 0.2765 0.060 Uiso 0.509(3) 1 calc PR C 3
H91B H 0.6354 0.5300 0.2730 0.060 Uiso 0.509(3) 1 calc PR C 3
C92 C 0.7117(3) 0.6096(7) 0.34462(18) 0.0516(13) Uani 0.509(3) 1 d PD C 3
H92A H 0.7060 0.6854 0.3676 0.062 Uiso 0.509(3) 1 calc PR C 3
H92B H 0.7160 0.5272 0.3656 0.062 Uiso 0.509(3) 1 calc PR C 3
C93 C 0.7968(3) 0.6259(7) 0.3243(3) 0.078(2) Uani 0.509(3) 1 d PD C 3
H93A H 0.7889 0.7011 0.2992 0.094 Uiso 0.509(3) 1 calc PR C 3
H93B H 0.8498 0.6446 0.3542 0.094 Uiso 0.509(3) 1 calc PR C 3
C94 C 0.8121(5) 0.4968(8) 0.2965(4) 0.075(2) Uani 0.509(3) 1 d PD C 3
H94A H 0.8098 0.4212 0.3195 0.112 Uiso 0.509(3) 1 calc PR C 3
H94B H 0.8713 0.4998 0.2887 0.112 Uiso 0.509(3) 1 calc PR C 3
H94C H 0.7648 0.4874 0.2634 0.112 Uiso 0.509(3) 1 calc PR C 3
C80A C 0.6861(8) 0.9270(10) 0.2130(5) 0.124(5) Uani 0.493(4) 1 d PD B 2
H80D H 0.7324 0.9336 0.2467 0.186 Uiso 0.493(4) 1 calc PR B 2
H80E H 0.6260 0.9278 0.2197 0.186 Uiso 0.493(4) 1 calc PR B 2
H80F H 0.6917 1.0024 0.1905 0.186 Uiso 0.493(4) 1 calc PR B 2
C81A C 0.6990(3) 0.7970(8) 0.1851(4) 0.097(3) Uani 0.493(4) 1 d PDU B 2
H81C H 0.6444 0.7779 0.1563 0.117 Uiso 0.493(4) 1 calc PR B 2
H81D H 0.7086 0.7225 0.2105 0.117 Uiso 0.493(4) 1 calc PR B 2
C82A C 0.7817(3) 0.8121(8) 0.1624(2) 0.079(2) Uani 0.493(4) 1 d PDU B 2
H82C H 0.7774 0.8960 0.1423 0.094 Uiso 0.493(4) 1 calc PR B 2
H82D H 0.7839 0.7377 0.1381 0.094 Uiso 0.493(4) 1 calc PR B 2
C83A C 0.8676(3) 0.8123(10) 0.2085(2) 0.0724(19) Uani 0.493(4) 1 d PD B 2
H83C H 0.8717 0.8992 0.2266 0.087 Uiso 0.493(4) 1 calc PR B 2
H83D H 0.8607 0.7437 0.2342 0.087 Uiso 0.493(4) 1 calc PR B 2
C84A C 0.9533(7) 0.7885(15) 0.1946(6) 0.090(4) Uani 0.493(4) 1 d P B 2
H84D H 0.9564 0.6955 0.1844 0.134 Uiso 0.493(4) 1 calc PR B 2
H84E H 1.0039 0.8084 0.2251 0.134 Uiso 0.493(4) 1 calc PR B 2
H84F H 0.9567 0.8458 0.1649 0.134 Uiso 0.493(4) 1 calc PR B 2
C90A C 0.5383(5) 0.6183(14) 0.3114(5) 0.051(3) Uani 0.491(3) 1 d P C 4
H90D H 0.5266 0.6235 0.2729 0.077 Uiso 0.491(3) 1 calc PR C 4
H90E H 0.5110 0.6947 0.3244 0.077 Uiso 0.491(3) 1 calc PR C 4
H90F H 0.5121 0.5364 0.3211 0.077 Uiso 0.491(3) 1 calc PR C 4
C91A C 0.6449(3) 0.6184(7) 0.3373(2) 0.0503(13) Uani 0.491(3) 1 d PD C 4
H91C H 0.6657 0.7107 0.3457 0.060 Uiso 0.491(3) 1 calc PR C 4
H91D H 0.6582 0.5678 0.3708 0.060 Uiso 0.491(3) 1 calc PR C 4
C92A C 0.6969(2) 0.5568(7) 0.3002(2) 0.0516(13) Uani 0.491(3) 1 d PD C 4
H92C H 0.6750 0.5946 0.2643 0.062 Uiso 0.491(3) 1 calc PR C 4
H92D H 0.6870 0.4598 0.2979 0.062 Uiso 0.491(3) 1 calc PR C 4
C93A C 0.7982(2) 0.5867(12) 0.3221(3) 0.078(2) Uani 0.491(3) 1 d PD C 4
H93C H 0.8221 0.5389 0.3558 0.094 Uiso 0.491(3) 1 calc PR C 4
H93D H 0.8074 0.6829 0.3289 0.094 Uiso 0.491(3) 1 calc PR C 4
C94A C 0.8484(4) 0.5417(9) 0.2811(3) 0.075(2) Uani 0.491(3) 1 d PD C 4
H94D H 0.8518 0.4447 0.2810 0.112 Uiso 0.491(3) 1 calc PR C 4
H94E H 0.9096 0.5787 0.2903 0.112 Uiso 0.491(3) 1 calc PR C 4
H94F H 0.8157 0.5731 0.2460 0.112 Uiso 0.491(3) 1 calc PR C 4
N1 N 0.23997(13) 0.3319(2) 0.33349(7) 0.0178(4) Uani 1 1 d . . .
N2 N 0.13198(14) 0.4614(2) 0.38212(8) 0.0221(4) Uani 1 1 d . . .
N3 N 0.10068(14) 0.1382(2) 0.40195(8) 0.0228(5) Uani 1 1 d . . .
N4 N 0.25650(13) 0.1012(2) 0.16093(7) 0.0172(4) Uani 1 1 d . . .
N5 N 0.35091(13) -0.0432(2) 0.10541(8) 0.0213(4) Uani 1 1 d . . .
N6 N 0.39804(13) 0.2856(2) 0.09582(7) 0.0187(4) Uani 1 1 d . . .
O1 O 0.31217(11) 0.23131(18) 0.43712(6) 0.0231(4) Uani 1 1 d . . .
O2 O 0.18327(10) 0.19670(18) 0.05686(6) 0.0196(4) Uani 1 1 d . . .
S1 S 0.18869(5) 0.60746(8) 0.18489(3) 0.03164(16) Uani 1 1 d . . .
S2 S 0.31470(5) -0.22964(8) 0.32419(2) 0.03216(16) Uani 1 1 d . . .
Si1 Si 0.09307(6) 0.12157(9) 0.46580(3) 0.02885(18) Uani 1 1 d . . .
Si2 Si 0.03191(5) 0.05864(8) 0.34948(3) 0.02428(16) Uani 1 1 d . . .
Si3 Si 0.40506(5) 0.31879(8) 0.03309(3) 0.02157(15) Uani 1 1 d . . .
Si4 Si 0.46619(5) 0.36041(8) 0.15031(3) 0.02136(15) Uani 1 1 d . . .
Zn1 Zn 0.191047(18) 0.26015(4) 0.392695(10) 0.01896(7) Uani 1 1 d . . .
Zn2 Zn 0.303868(17) 0.16617(4) 0.101108(10) 0.01662(7) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O1 C1 C6 122.7(2) . . ?
O1 C1 C2 120.4(2) . . ?
C6 C1 C2 116.8(2) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C7 122.0(2) . . ?
C1 C2 C7 119.3(2) . . ?
C2 C3 C4 125.3(2) . . ?
C2 C3 H3 117.4 . . ?
C4 C3 H3 117.4 . . ?
C5 C4 C3 116.1(2) . . ?
C5 C4 C11 124.0(2) . . ?
C3 C4 C11 119.8(2) . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 C15 116.4(2) . . ?
C1 C6 C15 122.5(2) . . ?
C8 C7 C9 110.4(2) . . ?
C8 C7 C2 110.4(2) . . ?
C9 C7 C2 109.7(2) . . ?
C8 C7 C10 108.1(2) . . ?
C9 C7 C10 106.9(2) . . ?
C2 C7 C10 111.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C13A 97.3(16) . . ?
C14 C11 C14A 14.6(11) . . ?
C13A C11 C14A 108(2) . . ?
C14 C11 C4 108.7(9) . . ?
C13A C11 C4 110(2) . . ?
C14A C11 C4 113.2(15) . . ?
C14 C11 C12 114.7(9) . . ?
C13A C11 C12 116.0(16) . . ?
C14A C11 C12 100.4(11) . . ?
C4 C11 C12 109.4(2) . . ?
C14 C11 C13 107.8(11) . . ?
C13A C11 C13 12.9(19) . . ?
C14A C11 C13 116.2(17) . . ?
C4 C11 C13 112.2(12) . . ?
C12 C11 C13 104.1(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1 C15 C6 127.0(2) . . ?
N1 C15 H15 116.5 . . ?
C6 C15 H15 116.5 . . ?
N1 C16 C17 107.37(19) . . ?
N1 C16 C26 112.1(2) . . ?
C17 C16 C26 110.55(19) . . ?
N1 C16 H16 108.9 . . ?
C17 C16 H16 108.9 . . ?
C26 C16 H16 108.9 . . ?
N2 C17 C16 113.21(19) . . ?
N2 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
N2 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C16 113.7(2) . . ?
C27 C26 H26A 108.8 . . ?
C16 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C16 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 S1 114.23(18) . . ?
C26 C27 H27A 108.7 . . ?
S1 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
S1 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C34 122.3(2) . . ?
O2 C29 C30 119.9(2) . . ?
C34 C29 C30 117.8(2) . . ?
C31 C30 C29 118.8(2) . . ?
C31 C30 C35 120.7(2) . . ?
C29 C30 C35 120.4(2) . . ?
C30 C31 C32 124.1(2) . . ?
C30 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C33 C32 C31 116.3(2) . . ?
C33 C32 C39 123.9(2) . . ?
C31 C32 C39 119.7(2) . . ?
C32 C33 C34 122.7(2) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C29 120.1(2) . . ?
C33 C34 C43 115.6(2) . . ?
C29 C34 C43 123.8(2) . . ?
C38 C35 C36 106.88(19) . . ?
C38 C35 C37 107.5(2) . . ?
C36 C35 C37 110.4(2) . . ?
C38 C35 C30 112.5(2) . . ?
C36 C35 C30 109.1(2) . . ?
C37 C35 C30 110.42(19) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C42 109.7(2) . . ?
C40 C39 C41 108.2(2) . . ?
C42 C39 C41 108.2(2) . . ?
C40 C39 C32 110.5(2) . . ?
C42 C39 C32 108.8(2) . . ?
C41 C39 C32 111.4(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C34 126.0(2) . . ?
N4 C43 H43 117.0 . . ?
C34 C43 H43 117.0 . . ?
N4 C44 C54 116.2(2) . . ?
N4 C44 C45 103.08(19) . . ?
C54 C44 C45 112.9(2) . . ?
N4 C44 H44 108.1 . . ?
C54 C44 H44 108.1 . . ?
C45 C44 H44 108.1 . . ?
N5 C45 C44 111.9(2) . . ?
N5 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
N5 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C50 H50A 109.5 . . ?
Si3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si4 C53 H53A 109.5 . . ?
Si4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C44 C54 C55 113.5(2) . . ?
C44 C54 H54A 108.9 . . ?
C55 C54 H54A 108.9 . . ?
C44 C54 H54B 108.9 . . ?
C55 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 S2 113.11(18) . . ?
C54 C55 H55A 109.0 . . ?
S2 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
S2 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
S2 C56 H56A 109.5 . . ?
S2 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S2 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C82 C81 C80 108.55(10) . . ?
C82 C81 H81A 110.0 . . ?
C80 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
C80 C81 H81B 110.0 . . ?
H81A C81 H81B 108.4 . . ?
C83 C82 C81 108.71(10) . . ?
C83 C82 H82A 109.9 . . ?
C81 C82 H82A 109.9 . . ?
C83 C82 H82B 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
C82 C83 C84 108.76(10) . . ?
C82 C83 H83A 109.9 . . ?
C84 C83 H83A 109.9 . . ?
C82 C83 H83B 109.9 . . ?
C84 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
C90 C91 C92 108.37(10) . . ?
C90 C91 H91A 110.0 . . ?
C92 C91 H91A 110.0 . . ?
C90 C91 H91B 110.0 . . ?
C92 C91 H91B 110.0 . . ?
H91A C91 H91B 108.4 . . ?
C93 C92 C91 108.53(10) . . ?
C93 C92 H92A 110.0 . . ?
C91 C92 H92A 110.0 . . ?
C93 C92 H92B 110.0 . . ?
C91 C92 H92B 110.0 . . ?
H92A C92 H92B 108.4 . . ?
C94 C93 C92 108.59(10) . . ?
C94 C93 H93A 110.0 . . ?
C92 C93 H93A 110.0 . . ?
C94 C93 H93B 110.0 . . ?
C92 C93 H93B 110.0 . . ?
H93A C93 H93B 108.4 . . ?
C81A C80A H80D 109.5 . . ?
C81A C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C81A C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C80A C81A C82A 108.58(10) . . ?
C80A C81A H81C 110.0 . . ?
C82A C81A H81C 110.0 . . ?
C80A C81A H81D 110.0 . . ?
C82A C81A H81D 110.0 . . ?
H81C C81A H81D 108.4 . . ?
C81A C82A C83A 108.55(11) . . ?
C81A C82A H82C 110.0 . . ?
C83A C82A H82C 110.0 . . ?
C81A C82A H82D 110.0 . . ?
C83A C82A H82D 110.0 . . ?
H82C C82A H82D 108.4 . . ?
C84A C83A C82A 116.2(9) . . ?
C84A C83A H83C 108.2 . . ?
C82A C83A H83C 108.2 . . ?
C84A C83A H83D 108.2 . . ?
C82A C83A H83D 108.2 . . ?
H83C C83A H83D 107.4 . . ?
C83A C84A H84D 109.5 . . ?
C83A C84A H84E 109.5 . . ?
H84D C84A H84E 109.5 . . ?
C83A C84A H84F 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C92A C91A C90A 111.7(6) . . ?
C92A C91A H91C 109.3 . . ?
C90A C91A H91C 109.3 . . ?
C92A C91A H91D 109.3 . . ?
C90A C91A H91D 109.3 . . ?
H91C C91A H91D 107.9 . . ?
C91A C92A C93A 108.80(10) . . ?
C91A C92A H92C 109.9 . . ?
C93A C92A H92C 109.9 . . ?
C91A C92A H92D 109.9 . . ?
C93A C92A H92D 109.9 . . ?
H92C C92A H92D 108.3 . . ?
C92A C93A C94A 108.59(10) . . ?
C92A C93A H93C 110.0 . . ?
C94A C93A H93C 110.0 . . ?
C92A C93A H93D 110.0 . . ?
C94A C93A H93D 110.0 . . ?
H93C C93A H93D 108.4 . . ?
C15 N1 C16 117.8(2) . . ?
C15 N1 Zn1 122.36(16) . . ?
C16 N1 Zn1 116.82(16) . . ?
C18 N2 C19 110.1(2) . . ?
C18 N2 C17 108.48(19) . . ?
C19 N2 C17 111.5(2) . . ?
C18 N2 Zn1 114.65(17) . . ?
C19 N2 Zn1 111.78(16) . . ?
C17 N2 Zn1 99.96(14) . . ?
Si2 N3 Si1 123.91(13) . . ?
Si2 N3 Zn1 121.22(12) . . ?
Si1 N3 Zn1 114.83(11) . . ?
C43 N4 C44 120.9(2) . . ?
C43 N4 Zn2 123.54(16) . . ?
C44 N4 Zn2 111.61(16) . . ?
C46 N5 C47 108.8(2) . . ?
C46 N5 C45 109.29(19) . . ?
C47 N5 C45 110.32(19) . . ?
C46 N5 Zn2 113.60(15) . . ?
C47 N5 Zn2 108.56(16) . . ?
C45 N5 Zn2 106.21(14) . . ?
Si3 N6 Si4 122.66(12) . . ?
Si3 N6 Zn2 115.44(10) . . ?
Si4 N6 Zn2 121.80(11) . . ?
C1 O1 Zn1 127.00(15) . . ?
C29 O2 Zn2 127.26(14) . . ?
C28 S1 C27 99.97(14) . . ?
C56 S2 C55 100.80(14) . . ?
N3 Si1 C20 113.16(14) . . ?
N3 Si1 C21 111.49(12) . . ?
C20 Si1 C21 106.73(15) . . ?
N3 Si1 C22 111.49(12) . . ?
C20 Si1 C22 106.46(15) . . ?
C21 Si1 C22 107.13(15) . . ?
N3 Si2 C23 110.60(12) . . ?
N3 Si2 C25 113.01(13) . . ?
C23 Si2 C25 107.01(14) . . ?
N3 Si2 C24 113.63(13) . . ?
C23 Si2 C24 106.15(15) . . ?
C25 Si2 C24 105.96(16) . . ?
N6 Si3 C48 111.03(12) . . ?
N6 Si3 C49 113.32(13) . . ?
C48 Si3 C49 106.98(13) . . ?
N6 Si3 C50 112.74(12) . . ?
C48 Si3 C50 106.15(14) . . ?
C49 Si3 C50 106.14(15) . . ?
N6 Si4 C51 111.72(12) . . ?
N6 Si4 C52 113.50(12) . . ?
C51 Si4 C52 106.28(13) . . ?
N6 Si4 C53 113.39(12) . . ?
C51 Si4 C53 105.48(14) . . ?
C52 Si4 C53 105.83(15) . . ?
N3 Zn1 O1 116.01(9) . . ?
N3 Zn1 N1 138.63(9) . . ?
O1 Zn1 N1 91.58(8) . . ?
N3 Zn1 N2 108.68(9) . . ?
O1 Zn1 N2 120.65(8) . . ?
N1 Zn1 N2 78.21(8) . . ?
N6 Zn2 O2 118.54(8) . . ?
N6 Zn2 N4 134.15(8) . . ?
O2 Zn2 N4 92.19(8) . . ?
N6 Zn2 N5 111.19(9) . . ?
O2 Zn2 N5 115.33(7) . . ?
N4 Zn2 N5 80.05(8) . . ?
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
C1 O1 1.299(3) . ?
C1 C6 1.430(3) . ?
C1 C2 1.442(3) . ?
C2 C3 1.364(4) . ?
C2 C7 1.540(3) . ?
C3 C4 1.410(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(3) . ?
C4 C11 1.532(4) . ?
C5 C6 1.415(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.435(3) . ?
C7 C8 1.532(4) . ?
C7 C9 1.537(4) . ?
C7 C10 1.544(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.522(8) . ?
C11 C13A 1.527(13) . ?
C11 C14A 1.528(13) . ?
C11 C12 1.533(4) . ?
C11 C13 1.535(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 N1 1.290(3) . ?
C15 H15 0.9500 . ?
C16 N1 1.471(3) . ?
C16 C17 1.529(3) . ?
C16 C26 1.533(3) . ?
C16 H16 1.0000 . ?
C17 N2 1.478(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N2 1.469(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.472(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si1 1.861(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si1 1.877(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si1 1.881(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si2 1.869(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si2 1.878(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si2 1.871(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.521(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 S1 1.810(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 S1 1.800(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O2 1.309(3) . ?
C29 C34 1.424(3) . ?
C29 C30 1.427(3) . ?
C30 C31 1.386(3) . ?
C30 C35 1.539(3) . ?
C31 C32 1.417(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(3) . ?
C32 C39 1.535(3) . ?
C33 C34 1.417(3) . ?
C33 H33 0.9500 . ?
C34 C43 1.434(3) . ?
C35 C38 1.530(3) . ?
C35 C36 1.528(4) . ?
C35 C37 1.530(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.523(4) . ?
C39 C42 1.525(4) . ?
C39 C41 1.535(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N4 1.288(3) . ?
C43 H43 0.9500 . ?
C44 N4 1.477(3) . ?
C44 C54 1.515(3) . ?
C44 C45 1.535(3) . ?
C44 H44 1.0000 . ?
C45 N5 1.481(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N5 1.474(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N5 1.477(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 Si3 1.867(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 Si3 1.870(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 Si3 1.875(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 Si4 1.862(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 Si4 1.874(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 Si4 1.880(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.520(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 S2 1.802(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 S2 1.797(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C80 C81 1.5400(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.5393(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.5378(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.5420(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C90 C91 1.5376(12) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.5404(12) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.5394(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.5393(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C80A C81A 1.5394(12) . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C81A C82A 1.5393(12) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C82A C83A 1.5404(12) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A C84A 1.470(12) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C90A C91A 1.598(11) . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C91A C92A 1.5380(11) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C92A C93A 1.5385(12) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C93A C94A 1.5406(11) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
N1 Zn1 2.022(2) . ?
N2 Zn1 2.211(2) . ?
N3 Si2 1.702(2) . ?
N3 Si1 1.714(2) . ?
N3 Zn1 1.913(2) . ?
N4 Zn2 1.999(2) . ?
N5 Zn2 2.226(2) . ?
N6 Si3 1.707(2) . ?
N6 Si4 1.711(2) . ?
N6 Zn2 1.911(2) . ?
O1 Zn1 1.9406(18) . ?
O2 Zn2 1.9351(17) . ?
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
_geom_torsion_publ_flag
O1 C1 C2 C3 177.8(2) . . . . ?
C6 C1 C2 C3 -4.2(4) . . . . ?
O1 C1 C2 C7 -1.9(4) . . . . ?
C6 C1 C2 C7 176.1(2) . . . . ?
C1 C2 C3 C4 3.1(4) . . . . ?
C7 C2 C3 C4 -177.3(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C2 C3 C4 C11 177.7(2) . . . . ?
C3 C4 C5 C6 -3.3(4) . . . . ?
C11 C4 C5 C6 179.9(2) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
C4 C5 C6 C15 173.8(2) . . . . ?
O1 C1 C6 C5 179.8(2) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
O1 C1 C6 C15 8.5(4) . . . . ?
C2 C1 C6 C15 -169.4(2) . . . . ?
C3 C2 C7 C8 -116.1(3) . . . . ?
C1 C2 C7 C8 63.6(3) . . . . ?
C3 C2 C7 C9 122.0(3) . . . . ?
C1 C2 C7 C9 -58.3(3) . . . . ?
C3 C2 C7 C10 3.9(3) . . . . ?
C1 C2 C7 C10 -176.4(2) . . . . ?
C5 C4 C11 C14 -119.7(10) . . . . ?
C3 C4 C11 C14 63.6(10) . . . . ?
C5 C4 C11 C13A -14.2(16) . . . . ?
C3 C4 C11 C13A 169.1(15) . . . . ?
C5 C4 C11 C14A -134.5(13) . . . . ?
C3 C4 C11 C14A 48.7(13) . . . . ?
C5 C4 C11 C12 114.4(3) . . . . ?
C3 C4 C11 C12 -62.3(3) . . . . ?
C5 C4 C11 C13 -0.6(11) . . . . ?
C3 C4 C11 C13 -177.3(10) . . . . ?
C5 C6 C15 N1 166.0(2) . . . . ?
C1 C6 C15 N1 -22.3(4) . . . . ?
N1 C16 C17 N2 33.8(3) . . . . ?
C26 C16 C17 N2 156.3(2) . . . . ?
N1 C16 C26 C27 -170.8(2) . . . . ?
C17 C16 C26 C27 69.4(3) . . . . ?
C16 C26 C27 S1 79.7(2) . . . . ?
O2 C29 C30 C31 -177.9(2) . . . . ?
C34 C29 C30 C31 3.6(3) . . . . ?
O2 C29 C30 C35 3.4(4) . . . . ?
C34 C29 C30 C35 -175.1(2) . . . . ?
C29 C30 C31 C32 -2.5(4) . . . . ?
C35 C30 C31 C32 176.2(2) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C30 C31 C32 C39 -178.8(2) . . . . ?
C31 C32 C33 C34 4.2(4) . . . . ?
C39 C32 C33 C34 -178.6(2) . . . . ?
C32 C33 C34 C29 -3.0(4) . . . . ?
C32 C33 C34 C43 -175.7(2) . . . . ?
O2 C29 C34 C33 -179.6(2) . . . . ?
C30 C29 C34 C33 -1.1(3) . . . . ?
O2 C29 C34 C43 -7.4(4) . . . . ?
C30 C29 C34 C43 171.0(2) . . . . ?
C31 C30 C35 C38 -1.8(3) . . . . ?
C29 C30 C35 C38 176.8(2) . . . . ?
C31 C30 C35 C36 -120.2(3) . . . . ?
C29 C30 C35 C36 58.4(3) . . . . ?
C31 C30 C35 C37 118.3(3) . . . . ?
C29 C30 C35 C37 -63.1(3) . . . . ?
C33 C32 C39 C40 126.4(3) . . . . ?
C31 C32 C39 C40 -56.4(3) . . . . ?
C33 C32 C39 C42 -113.1(3) . . . . ?
C31 C32 C39 C42 64.0(3) . . . . ?
C33 C32 C39 C41 6.1(4) . . . . ?
C31 C32 C39 C41 -176.8(2) . . . . ?
C33 C34 C43 N4 -168.2(2) . . . . ?
C29 C34 C43 N4 19.3(4) . . . . ?
N4 C44 C45 N5 52.4(2) . . . . ?
C54 C44 C45 N5 178.66(19) . . . . ?
N4 C44 C54 C55 -173.6(2) . . . . ?
C45 C44 C54 C55 67.6(3) . . . . ?
C44 C54 C55 S2 -178.29(18) . . . . ?
C80 C81 C82 C83 168.9(10) . . . . ?
C81 C82 C83 C84 174.5(10) . . . . ?
C90 C91 C92 C93 177.6(6) . . . . ?
C91 C92 C93 C94 -68.7(7) . . . . ?
C80A C81A C82A C83A 71.3(9) . . . . ?
C81A C82A C83A C84A 163.5(9) . . . . ?
C90A C91A C92A C93A 168.1(8) . . . . ?
C91A C92A C93A C94A -172.4(8) . . . . ?
C6 C15 N1 C16 166.6(2) . . . . ?
C6 C15 N1 Zn1 7.0(4) . . . . ?
C17 C16 N1 C15 -155.8(2) . . . . ?
C26 C16 N1 C15 82.7(3) . . . . ?
C17 C16 N1 Zn1 5.0(2) . . . . ?
C26 C16 N1 Zn1 -116.60(19) . . . . ?
C16 C17 N2 C18 -171.4(2) . . . . ?
C16 C17 N2 C19 67.2(3) . . . . ?
C16 C17 N2 Zn1 -51.1(2) . . . . ?
C34 C43 N4 C44 -162.0(2) . . . . ?
C34 C43 N4 Zn2 -6.3(3) . . . . ?
C54 C44 N4 C43 -19.8(3) . . . . ?
C45 C44 N4 C43 104.2(2) . . . . ?
C54 C44 N4 Zn2 -178.13(16) . . . . ?
C45 C44 N4 Zn2 -54.1(2) . . . . ?
C44 C45 N5 C46 -150.4(2) . . . . ?
C44 C45 N5 C47 90.0(2) . . . . ?
C44 C45 N5 Zn2 -27.5(2) . . . . ?
C6 C1 O1 Zn1 18.7(3) . . . . ?
C2 C1 O1 Zn1 -163.48(18) . . . . ?
C34 C29 O2 Zn2 -15.8(3) . . . . ?
C30 C29 O2 Zn2 165.76(17) . . . . ?
C26 C27 S1 C28 87.8(2) . . . . ?
C54 C55 S2 C56 -76.3(2) . . . . ?
Si2 N3 Si1 C20 72.3(2) . . . . ?
Zn1 N3 Si1 C20 -109.91(16) . . . . ?
Si2 N3 Si1 C21 -48.1(2) . . . . ?
Zn1 N3 Si1 C21 129.76(15) . . . . ?
Si2 N3 Si1 C22 -167.76(16) . . . . ?
Zn1 N3 Si1 C22 10.07(17) . . . . ?
Si1 N3 Si2 C23 -155.50(15) . . . . ?
Zn1 N3 Si2 C23 26.81(18) . . . . ?
Si1 N3 Si2 C25 84.56(18) . . . . ?
Zn1 N3 Si2 C25 -93.14(17) . . . . ?
Si1 N3 Si2 C24 -36.2(2) . . . . ?
Zn1 N3 Si2 C24 146.07(15) . . . . ?
Si4 N6 Si3 C48 166.07(14) . . . . ?
Zn2 N6 Si3 C48 -17.41(16) . . . . ?
Si4 N6 Si3 C49 -73.50(18) . . . . ?
Zn2 N6 Si3 C49 103.02(15) . . . . ?
Si4 N6 Si3 C50 47.1(2) . . . . ?
Zn2 N6 Si3 C50 -136.38(15) . . . . ?
Si3 N6 Si4 C51 160.83(15) . . . . ?
Zn2 N6 Si4 C51 -15.47(18) . . . . ?
Si3 N6 Si4 C52 -79.02(18) . . . . ?
Zn2 N6 Si4 C52 104.68(16) . . . . ?
Si3 N6 Si4 C53 41.8(2) . . . . ?
Zn2 N6 Si4 C53 -134.50(15) . . . . ?
Si2 N3 Zn1 O1 -128.93(12) . . . . ?
Si1 N3 Zn1 O1 53.18(14) . . . . ?
Si2 N3 Zn1 N1 -2.0(2) . . . . ?
Si1 N3 Zn1 N1 -179.92(10) . . . . ?
Si2 N3 Zn1 N2 91.28(14) . . . . ?
Si1 N3 Zn1 N2 -86.61(12) . . . . ?
C1 O1 Zn1 N3 122.5(2) . . . . ?
C1 O1 Zn1 N1 -25.6(2) . . . . ?
C1 O1 Zn1 N2 -102.8(2) . . . . ?
C15 N1 Zn1 N3 -121.5(2) . . . . ?
C16 N1 Zn1 N3 78.7(2) . . . . ?
C15 N1 Zn1 O1 12.5(2) . . . . ?
C16 N1 Zn1 O1 -147.24(16) . . . . ?
C15 N1 Zn1 N2 133.5(2) . . . . ?
C16 N1 Zn1 N2 -26.23(16) . . . . ?
C18 N2 Zn1 N3 18.20(19) . . . . ?
C19 N2 Zn1 N3 144.38(16) . . . . ?
C17 N2 Zn1 N3 -97.57(15) . . . . ?
C18 N2 Zn1 O1 -119.39(17) . . . . ?
C19 N2 Zn1 O1 6.78(19) . . . . ?
C17 N2 Zn1 O1 124.84(14) . . . . ?
C18 N2 Zn1 N1 155.82(18) . . . . ?
C19 N2 Zn1 N1 -78.00(17) . . . . ?
C17 N2 Zn1 N1 40.06(14) . . . . ?
Si3 N6 Zn2 O2 -48.52(15) . . . . ?
Si4 N6 Zn2 O2 128.04(12) . . . . ?
Si3 N6 Zn2 N4 -174.58(10) . . . . ?
Si4 N6 Zn2 N4 2.0(2) . . . . ?
Si3 N6 Zn2 N5 88.64(12) . . . . ?
Si4 N6 Zn2 N5 -94.81(14) . . . . ?
C29 O2 Zn2 N6 -122.96(19) . . . . ?
C29 O2 Zn2 N4 21.6(2) . . . . ?
C29 O2 Zn2 N5 101.59(19) . . . . ?
C43 N4 Zn2 N6 124.4(2) . . . . ?
C44 N4 Zn2 N6 -77.93(19) . . . . ?
C43 N4 Zn2 O2 -10.3(2) . . . . ?
C44 N4 Zn2 O2 147.36(15) . . . . ?
C43 N4 Zn2 N5 -125.7(2) . . . . ?
C44 N4 Zn2 N5 32.02(15) . . . . ?
C46 N5 Zn2 N6 -107.92(16) . . . . ?
C47 N5 Zn2 N6 13.29(18) . . . . ?
C45 N5 Zn2 N6 131.92(14) . . . . ?
C46 N5 Zn2 O2 30.71(18) . . . . ?
C47 N5 Zn2 O2 151.92(15) . . . . ?
C45 N5 Zn2 O2 -89.46(15) . . . . ?
C46 N5 Zn2 N4 118.41(17) . . . . ?
C47 N5 Zn2 N4 -120.38(17) . . . . ?
C45 N5 Zn2 N4 -1.75(14) . . . . ?
