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#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560489.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_1560489
loop_
_publ_author_name
'Petrus, Rafał'
'Utko, Józef'
'Gniłka, Radosław'
'Fleszar, Mariusz G.'
'Lis, Tadeusz'
'Sobota, Piotr'
_publ_section_title
;
 Solvothermal Alcoholysis Method for Recycling High-Consistency Silicone
 Rubber Waste
;
_journal_issue                   5
_journal_name_full               Macromolecules
_journal_page_first              2449
_journal_page_last               2465
_journal_paper_doi               10.1021/acs.macromol.0c02773
_journal_volume                  54
_journal_year                    2021
_chemical_formula_moiety         'C52 H54 I2 O22 Si2 Zn6, 2.60(C H2 Cl2)'
_chemical_formula_sum            'C54.6 H59.2 Cl5.2 I2 O22 Si2 Zn6'
_chemical_formula_weight         1954.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.10(3)
_cell_angle_beta                 108.14(3)
_cell_angle_gamma                93.93(2)
_cell_formula_units_Z            1
_cell_length_a                   12.153(3)
_cell_length_b                   12.359(3)
_cell_length_c                   14.189(4)
_cell_measurement_reflns_used    5619
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.8325
_cell_measurement_theta_min      2.8094
_cell_volume                     1834.3(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14881
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.820
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       blocks
_exptl_crystal_F_000             965.2
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1343P)²+5.6681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5227
_reflns_number_total             7164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma0c02773_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        1834.3(9)
_cod_original_formula_sum        'C54.60 H59.20 Cl5.20 I2 O22 Si2 Zn6'
_cod_database_code               1560489
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.367
_shelx_estimated_absorpt_t_max   0.624
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23669(8) 0.61231(8) 0.35954(8) 0.0283(3) Uani 1 1 d . . . . .
Zn2 Zn 0.45040(8) 0.68470(8) 0.57021(7) 0.0252(2) Uani 1 1 d . . . . .
Zn3 Zn 0.46361(8) 0.53703(8) 0.35218(7) 0.0259(2) Uani 1 1 d . . . . .
I1A I 0.0245(4) 0.6116(6) 0.3205(3) 0.0370(7) Uani 0.83(3) 1 d . . P A 1
I1B I 0.0090(15) 0.576(4) 0.3145(15) 0.047(4) Uani 0.17(3) 1 d . . P A 2
Si1 Si 0.30326(19) 0.39960(19) 0.44197(18) 0.0253(5) Uani 1 1 d . . . . .
O1 O 0.3362(5) 0.5261(5) 0.4318(4) 0.0258(11) Uani 1 1 d . . . . .
O2 O 0.4268(5) 0.3656(5) 0.4975(4) 0.0263(11) Uani 1 1 d . . . . .
C1 C 0.2164(7) 0.2788(7) 0.3029(7) 0.0338(18) Uani 1 1 d . . . . .
H1A H 0.2695 0.2529 0.2629 0.051 Uiso 1 1 calc R U . . .
H1B H 0.1549 0.3094 0.2629 0.051 Uiso 1 1 calc R U . . .
H1C H 0.1793 0.2109 0.3101 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2110(7) 0.4193(8) 0.5288(7) 0.0332(18) Uani 1 1 d . . . . .
H2A H 0.1778 0.3410 0.5221 0.050 Uiso 1 1 calc R U . . .
H2B H 0.1465 0.4573 0.5044 0.050 Uiso 1 1 calc R U . . .
H2C H 0.2605 0.4697 0.6052 0.050 Uiso 1 1 calc R U . . .
O3 O 0.3587(5) 0.7584(5) 0.4685(5) 0.0313(12) Uani 1 1 d . . . . .
C3 C 0.3560(7) 0.8726(7) 0.4878(7) 0.0318(18) Uani 1 1 d . . . . .
C4 C 0.2796(8) 0.8960(8) 0.4028(8) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.2322 0.8315 0.3353 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2736(8) 1.0117(8) 0.4173(9) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.2210 1.0260 0.3598 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3426(9) 1.1075(9) 0.5136(9) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.3364 1.1866 0.5221 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4201(9) 1.0890(8) 0.5974(9) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.4682 1.1552 0.6632 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4284(7) 0.9684(7) 0.5855(7) 0.0317(18) Uani 1 1 d . . . . .
C9 C 0.5138(7) 0.9517(7) 0.6758(7) 0.0314(18) Uani 1 1 d . . . . .
O4 O 0.5354(5) 0.8586(5) 0.6771(4) 0.0316(12) Uani 1 1 d . . . . .
O5 O 0.5757(6) 1.0549(5) 0.7613(5) 0.0410(15) Uani 1 1 d . . . . .
C10 C 0.6643(9) 1.0452(9) 0.8486(8) 0.051(2) Uani 1 1 d . . . . .
H10A H 0.6276 1.0002 0.8790 0.076 Uiso 1 1 calc R U . . .
H10B H 0.7053 1.1252 0.9056 0.076 Uiso 1 1 calc R U . . .
H10C H 0.7214 1.0034 0.8216 0.076 Uiso 1 1 calc R U . . .
O6 O 0.3191(5) 0.5637(5) 0.2526(5) 0.0316(12) Uani 1 1 d . . . . .
C11 C 0.3027(7) 0.5832(7) 0.1613(7) 0.0304(17) Uani 1 1 d . . . . .
C12 C 0.1866(8) 0.5825(8) 0.1001(7) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.1241 0.5709 0.1245 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1623(9) 0.5986(9) 0.0050(7) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.0833 0.5965 -0.0366 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2552(9) 0.6181(9) -0.0297(7) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.2396 0.6292 -0.0950 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3683(8) 0.6209(8) 0.0312(7) 0.0357(19) Uani 1 1 d . . . . .
H15 H 0.4309 0.6342 0.0076 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3943(8) 0.6046(7) 0.1280(6) 0.0302(17) Uani 1 1 d . . . . .
C17 C 0.5200(8) 0.6133(7) 0.1905(7) 0.0318(18) Uani 1 1 d . . . . .
O7 O 0.5558(5) 0.5911(5) 0.2712(5) 0.0309(12) Uani 1 1 d . . . . .
O8 O 0.5966(5) 0.6499(6) 0.1538(5) 0.0434(16) Uani 1 1 d . . . . .
C18 C 0.7224(9) 0.6667(11) 0.2192(10) 0.054(3) Uani 1 1 d . . . . .
H18A H 0.7417 0.7306 0.2923 0.080 Uiso 1 1 calc R U . . .
H18B H 0.7718 0.6884 0.1835 0.080 Uiso 1 1 calc R U . . .
H18C H 0.7373 0.5923 0.2254 0.080 Uiso 1 1 calc R U . . .
O9 O 0.5055(5) 0.6251(5) 0.6900(4) 0.0276(12) Uani 1 1 d . . . . .
C19 C 0.5140(8) 0.6950(7) 0.7918(7) 0.0308(18) Uani 1 1 d . . . . .
C20 C 0.6169(8) 0.7136(8) 0.8812(7) 0.0346(19) Uani 1 1 d . . . . .
H20 H 0.6788 0.6740 0.8690 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6298(8) 0.7893(8) 0.9876(7) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.6999 0.8011 1.0470 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5392(9) 0.8477(8) 1.0063(8) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.5491 0.9020 1.0782 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4360(8) 0.8266(8) 0.9210(7) 0.0348(19) Uani 1 1 d . . . . .
H23 H 0.3728 0.8628 0.9346 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4230(8) 0.7519(7) 0.8136(7) 0.0294(17) Uani 1 1 d . . . . .
C25 C 0.3103(8) 0.7286(7) 0.7228(7) 0.0326(18) Uani 1 1 d . . . . .
O10 O 0.2998(5) 0.7088(5) 0.6288(5) 0.0327(13) Uani 1 1 d . . . . .
O11 O 0.2169(6) 0.7299(7) 0.7544(6) 0.0502(17) Uani 1 1 d . . . . .
C26 C 0.0997(9) 0.7051(12) 0.6712(9) 0.058(3) Uani 1 1 d . . . . .
H26A H 0.0742 0.7804 0.6782 0.087 Uiso 1 1 calc R U . . .
H26B H 0.0430 0.6542 0.6813 0.087 Uiso 1 1 calc R U . . .
H26C H 0.1031 0.6642 0.5985 0.087 Uiso 1 1 calc R U . . .
C27A C 0.8588(11) 0.0638(13) 0.4057(11) 0.032(4) Uani 0.65(3) 1 d . . P B 1
H27A H 0.8441 0.1438 0.4432 0.039 Uiso 0.65(3) 1 calc R U P B 1
H27B H 0.8396 0.0127 0.4403 0.039 Uiso 0.65(3) 1 calc R U P B 1
C27B C 0.847(3) -0.037(2) 0.346(3) 0.054(10) Uani 0.35(3) 1 d . . P B 2
H27C H 0.8555 -0.1197 0.3071 0.065 Uiso 0.35(3) 1 calc R U P B 2
H27D H 0.8128 -0.0359 0.4007 0.065 Uiso 0.35(3) 1 calc R U P B 2
Cl1 Cl 0.7662(3) 0.0008(3) 0.2652(3) 0.0718(8) Uani 1 1 d . . . . .
Cl2 Cl 1.0088(3) 0.0764(4) 0.4206(3) 0.0828(10) Uani 1 1 d . . . . .
C28 C 0.007(2) 0.174(2) 0.866(2) 0.030(6) Uiso 0.3 1 d . . P . .
H28A H 0.0264 0.1565 0.7993 0.036 Uiso 0.3 1 calc R U P C 1
H28B H -0.0739 0.1890 0.8483 0.036 Uiso 0.3 1 calc R U P C 1
Cl3 Cl 0.0899(8) 0.2935(9) 0.9526(9) 0.063(2) Uani 0.3 1 d . . P D .
Cl4A Cl -0.0008(18) 0.0406(19) 0.8828(18) 0.063(3) Uani 0.15 1 d . . P D 1
Cl4B Cl 0.0163(17) 0.0705(19) 0.7892(18) 0.063(3) Uani 0.15 1 d . . P D 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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'
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 Zn1 O3 85.9(2) . . ?
O1 Zn1 O6 85.7(2) . . ?
O3 Zn1 O6 95.9(2) . . ?
O1 Zn1 I1A 129.0(2) . . ?
O3 Zn1 I1A 120.7(2) . . ?
O6 Zn1 I1A 127.78(18) . . ?
O1 Zn1 I1B 121.1(9) . . ?
O3 Zn1 I1B 128.0(9) . . ?
O6 Zn1 I1B 126.8(5) . . ?
O2 Zn2 O9 97.4(2) 2_666 . ?
O2 Zn2 O4 99.5(2) 2_666 . ?
O9 Zn2 O4 92.4(2) . . ?
O2 Zn2 O3 99.0(2) 2_666 . ?
O9 Zn2 O3 163.6(2) . . ?
O4 Zn2 O3 85.2(2) . . ?
O2 Zn2 O1 83.4(2) 2_666 . ?
O9 Zn2 O1 102.4(2) . . ?
O4 Zn2 O1 164.4(2) . . ?
O3 Zn2 O1 79.2(2) . . ?
O2 Zn2 O10 170.6(2) 2_666 . ?
O9 Zn2 O10 81.2(2) . . ?
O4 Zn2 O10 89.8(2) . . ?
O3 Zn2 O10 82.6(2) . . ?
O1 Zn2 O10 87.8(2) . . ?
O2 Zn3 O9 107.5(2) 2_666 2_666 ?
O2 Zn3 O6 133.3(2) 2_666 . ?
O9 Zn3 O6 118.3(2) 2_666 . ?
O2 Zn3 O7 98.4(2) 2_666 . ?
O9 Zn3 O7 96.6(2) 2_666 . ?
O6 Zn3 O7 86.0(2) . . ?
O2 Zn3 O1 83.6(2) 2_666 . ?
O9 Zn3 O1 100.6(2) 2_666 . ?
O6 Zn3 O1 79.4(2) . . ?
O7 Zn3 O1 161.3(2) . . ?
O2 Si1 O1 108.1(3) . . ?
O2 Si1 C2 110.1(3) . . ?
O1 Si1 C2 109.7(3) . . ?
O2 Si1 C1 110.7(3) . . ?
O1 Si1 C1 109.6(3) . . ?
C2 Si1 C1 108.6(4) . . ?
Si1 O1 Zn1 131.6(3) . . ?
Si1 O1 Zn2 122.2(3) . . ?
Zn1 O1 Zn2 95.3(2) . . ?
Si1 O1 Zn3 117.8(3) . . ?
Zn1 O1 Zn3 91.3(2) . . ?
Zn2 O1 Zn3 86.99(19) . . ?
Si1 O2 Zn3 123.1(3) . 2_666 ?
Si1 O2 Zn2 126.6(3) . 2_666 ?
Zn3 O2 Zn2 97.7(2) 2_666 2_666 ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O3 Zn1 128.7(5) . . ?
C3 O3 Zn2 130.3(5) . . ?
Zn1 O3 Zn2 97.6(2) . . ?
O3 C3 C8 123.0(7) . . ?
O3 C3 C4 117.6(8) . . ?
C8 C3 C4 119.3(8) . . ?
C5 C4 C3 120.4(9) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.3(9) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 120.3(8) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.0(9) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 118.7(8) . . ?
C3 C8 C9 122.7(7) . . ?
C7 C8 C9 118.7(8) . . ?
O4 C9 O5 119.7(8) . . ?
O4 C9 C8 127.0(8) . . ?
O5 C9 C8 113.3(7) . . ?
C9 O4 Zn2 130.8(6) . . ?
C9 O5 C10 116.1(7) . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O6 Zn1 129.9(5) . . ?
C11 O6 Zn3 130.5(5) . . ?
Zn1 O6 Zn3 96.1(2) . . ?
O6 C11 C16 123.1(7) . . ?
O6 C11 C12 117.3(7) . . ?
C16 C11 C12 119.6(7) . . ?
C13 C12 C11 120.7(8) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.6(9) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.4(8) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.6(8) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 119.0(8) . . ?
C11 C16 C17 123.2(7) . . ?
C15 C16 C17 117.7(8) . . ?
O7 C17 O8 120.1(8) . . ?
O7 C17 C16 125.3(8) . . ?
O8 C17 C16 114.5(7) . . ?
C17 O7 Zn3 130.6(5) . . ?
C17 O8 C18 115.3(7) . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O9 Zn3 122.9(5) . 2_666 ?
C19 O9 Zn2 119.4(5) . . ?
Zn3 O9 Zn2 117.6(3) 2_666 . ?
O9 C19 C24 122.3(7) . . ?
O9 C19 C20 120.0(7) . . ?
C24 C19 C20 117.7(8) . . ?
C21 C20 C19 121.2(8) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.8(9) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.0(9) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.5(8) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.8(8) . . ?
C23 C24 C25 119.7(7) . . ?
C19 C24 C25 119.5(7) . . ?
O10 C25 O11 122.4(8) . . ?
O10 C25 C24 125.6(7) . . ?
O11 C25 C24 112.0(7) . . ?
C25 O10 Zn2 122.8(5) . . ?
C25 O11 C26 117.4(7) . . ?
O11 C26 H26A 109.5 . . ?
O11 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O11 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl2 C27A Cl1 110.6(7) . . ?
Cl2 C27A H27A 109.5 . . ?
Cl1 C27A H27A 109.5 . . ?
Cl2 C27A H27B 109.5 . . ?
Cl1 C27A H27B 109.5 . . ?
H27A C27A H27B 108.1 . . ?
Cl1 C27B Cl2 109.4(14) . . ?
Cl1 C27B H27C 109.8 . . ?
Cl2 C27B H27C 109.8 . . ?
Cl1 C27B H27D 109.8 . . ?
Cl2 C27B H27D 109.8 . . ?
H27C C27B H27D 108.2 . . ?
Cl4B C28 Cl3 137(2) . . ?
Cl3 C28 Cl4A 124.4(18) . . ?
Cl3 C28 H28A 106.2 . . ?
Cl4A C28 H28A 106.2 . . ?
Cl3 C28 H28B 106.2 . . ?
Cl4A C28 H28B 106.2 . . ?
H28A C28 H28B 106.4 . . ?
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
Zn1 O1 1.969(5) . ?
Zn1 O3 1.988(6) . ?
Zn1 O6 2.002(6) . ?
Zn1 I1A 2.462(4) . ?
Zn1 I1B 2.604(16) . ?
Zn2 O2 2.027(5) 2_666 ?
Zn2 O9 2.045(5) . ?
Zn2 O4 2.063(6) . ?
Zn2 O3 2.068(5) . ?
Zn2 O1 2.158(6) . ?
Zn2 O10 2.229(6) . ?
Zn3 O2 1.962(6) 2_666 ?
Zn3 O9 1.964(5) 2_666 ?
Zn3 O6 2.018(6) . ?
Zn3 O7 2.073(6) . ?
Zn3 O1 2.207(5) . ?
Si1 O2 1.628(5) . ?
Si1 O1 1.657(5) . ?
Si1 C2 1.872(8) . ?
Si1 C1 1.873(9) . ?
O2 Zn3 1.962(5) 2_666 ?
O2 Zn2 2.027(5) 2_666 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C3 1.339(9) . ?
C3 C8 1.400(13) . ?
C3 C4 1.415(12) . ?
C4 C5 1.377(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.449(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.471(12) . ?
C9 O4 1.203(10) . ?
C9 O5 1.341(10) . ?
O5 C10 1.417(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O6 C11 1.364(9) . ?
C11 C16 1.383(12) . ?
C11 C12 1.406(12) . ?
C12 C13 1.381(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.482(12) . ?
C17 O7 1.232(10) . ?
C17 O8 1.327(10) . ?
O8 C18 1.472(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O9 C19 1.341(10) . ?
O9 Zn3 1.964(5) 2_666 ?
C19 C24 1.404(11) . ?
C19 C20 1.407(12) . ?
C20 C21 1.396(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.479(12) . ?
C25 O10 1.225(10) . ?
C25 O11 1.342(10) . ?
O11 C26 1.462(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27A Cl2 1.758(12) . ?
C27A Cl1 1.779(13) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27B Cl1 1.50(3) . ?
C27B Cl2 2.04(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28 Cl4B 1.37(3) . ?
C28 Cl3 1.54(3) . ?
C28 Cl4A 1.75(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H26A Cl2 0.98 2.71 3.577(13) 147.6 2_666
C26 H26B I1B 0.98 2.90 3.73(5) 143.4 2_566
