#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:32:31 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/07/7250753.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_7250753
loop_
_publ_author_name
'Wang, Yingchao'
'Miao, Xiaohe'
'Sun, Lei'
_publ_section_title
;
 Morphological control of a metal--organic framework for single-crystal
 electronic device fabrication
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5848
_journal_page_last               5854
_journal_paper_doi               10.1039/D5CE00534E
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_sum            'C72 H46 O23 S8 Zn4'
_chemical_formula_weight         1797.05
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2nbqmc
_audit_creation_method
;
FinalCif V85 by Daniel Kratzert, Freiburg 2024,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2025-05-22 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.3314(3)
_cell_length_b                   19.3314(3)
_cell_length_c                   20.9001(6)
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.051
_cell_measurement_theta_min      2.3215
_cell_volume                     6764.0(2)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.0.11 RC8/2021-05-21 && APEX4 2021.6-RC4'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            154642
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.083
_diffrn_reflns_theta_min         2.107
_diffrn_source_current           1.4
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
_exptl_crystal_F_000             2730
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details
;
 Flack x determined using 4052 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.068(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8875
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0538
_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)+(0.1305P)²+9.3528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8641
_reflns_number_total             8875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00534e2.cif
_cod_data_source_block           mo_yc_1105_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7250753--7250754.cif.'
_cod_original_cell_volume        6764.0(3)
_cod_database_code               7250753
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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 0.64257(5) 0.35732(5) 0.50696(4) 0.0219(2) Uani 1 1 d . . . . .
Zn2 Zn 0.71562(5) 0.43153(5) 0.34030(5) 0.0256(2) Uani 1 1 d . U . . .
S1 S 1.00084(10) 1.17055(11) 0.51299(11) 0.0338(5) Uani 1 1 d . U . . .
S2 S 1.08404(13) 1.07789(13) 0.51446(14) 0.0444(6) Uani 1 1 d . U . . .
S3 S 0.92184(12) 0.91560(13) 0.49919(14) 0.0434(6) Uani 1 1 d . U . . .
S4 S 0.82932(11) 0.99895(10) 0.50076(11) 0.0341(5) Uani 1 1 d . U . . .
O1 O 0.6187(5) 0.2408(4) 0.5266(3) 0.0417(15) Uani 1 1 d . . . . .
O2 O 0.3928(3) 0.7065(3) 0.4355(3) 0.0270(11) Uani 1 1 d . U . . .
O3 O 1.2924(3) 1.6071(3) 0.5779(3) 0.0269(11) Uani 1 1 d . U . . .
O4 O 0.6651(3) 0.4720(3) 0.4894(3) 0.0267(11) Uani 1 1 d . U . . .
O5 O 1.2190(3) 1.5990(3) 0.4947(3) 0.0328(13) Uani 1 1 d . U . . .
O6 O 0.7526(3) 0.5112(4) 0.4082(3) 0.0341(12) Uani 1 1 d . U . . .
O7 O 1.5279(3) 1.3348(3) 0.5251(3) 0.0265(11) Uani 1 1 d . U . . .
O8 O 1.4888(4) 1.2475(4) 0.6056(3) 0.0340(12) Uani 1 1 d . U . . .
O9 O 0.7581(4) 0.3803(5) 0.4868(3) 0.0436(15) Uani 1 1 d . . . . .
O10 O 0.4008(3) 0.7805(3) 0.5191(3) 0.0331(13) Uani 1 1 d . U . . .
O1W O 0.5209(13) 0.4819(13) 0.4230(11) 0.083(6) Uiso 0.5 1 d D . P . .
H1WA H 0.572416 0.522734 0.451058 0.125 Uiso 0.5 1 d DR U P . .
H1WB H 0.515682 0.479482 0.372398 0.125 Uiso 0.5 1 d DR U P . .
C1 C 1.1422(4) 1.3125(4) 0.5258(3) 0.0244(14) Uani 1 1 d . U . . .
C2 C 1.2035(4) 1.3579(4) 0.5691(3) 0.0222(13) Uani 1 1 d . U . . .
H2 H 1.222760 1.332265 0.596752 0.027 Uiso 1 1 calc R U . . .
C3 C 1.2362(4) 1.4396(4) 0.5719(3) 0.0242(14) Uani 1 1 d . U . . .
H3 H 1.278467 1.469939 0.601073 0.029 Uiso 1 1 calc R U . . .
C4 C 1.2081(4) 1.4781(4) 0.5326(4) 0.0248(14) Uani 1 1 d . U . . .
C5 C 1.1465(5) 1.4332(5) 0.4891(4) 0.0351(18) Uani 1 1 d . U . . .
H5 H 1.126599 1.458933 0.462154 0.042 Uiso 1 1 calc R U . . .
C6 C 1.1152(5) 1.3523(5) 0.4854(4) 0.0332(17) Uani 1 1 d . U . . .
H6 H 1.074375 1.322391 0.455064 0.040 Uiso 1 1 calc R U . . .
C7 C 1.1060(4) 1.2240(5) 0.5205(4) 0.0289(16) Uani 1 1 d . U . . .
C8 C 0.9928(5) 1.0765(5) 0.5097(5) 0.0365(18) Uani 1 1 d . U . . .
C9 C 1.1430(4) 1.1824(5) 0.5230(4) 0.0305(16) Uani 1 1 d . U . . .
C10 C 1.2423(4) 1.5670(4) 0.5361(4) 0.0272(15) Uani 1 1 d . U . . .
C11 C 0.7178(4) 0.5237(4) 0.4544(3) 0.0242(13) Uani 1 1 d . U . . .
C12 C 0.7419(4) 0.6101(4) 0.4654(3) 0.0236(13) Uani 1 1 d . U . . .
C13 C 0.8049(5) 0.6687(5) 0.4293(4) 0.0400(19) Uani 1 1 d . U . . .
H13 H 0.831712 0.653934 0.398835 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8278(6) 0.7480(6) 0.4382(5) 0.045(2) Uani 1 1 d . U . . .
H14 H 0.870488 0.787707 0.413583 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7896(5) 0.7707(4) 0.4825(4) 0.0296(15) Uani 1 1 d . U . . .
C16 C 0.7277(4) 0.7116(4) 0.5198(3) 0.0212(13) Uani 1 1 d . U . . .
H16 H 0.702138 0.726341 0.551470 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7041(4) 0.6325(4) 0.5103(4) 0.0219(13) Uani 1 1 d . U . . .
H17 H 0.661366 0.592617 0.534858 0.026 Uiso 1 1 calc R U . . .
C18 C 0.9238(4) 1.0074(5) 0.5040(5) 0.0339(17) Uani 1 1 d . U . . .
C19 C 0.8175(5) 0.8563(4) 0.4900(4) 0.0305(16) Uani 1 1 d . U . . .
C20 C 0.7750(4) 0.8939(4) 0.4930(4) 0.0274(15) Uani 1 1 d . U . . .
C21 C 1.2291(4) 1.2105(5) 0.5311(4) 0.0278(15) Uani 1 1 d . U . . .
C22 C 1.2877(4) 1.2718(4) 0.4949(3) 0.0210(13) Uani 1 1 d . U . . .
H22 H 1.273171 1.297423 0.463164 0.025 Uiso 1 1 calc R U . . .
C23 C 1.3676(4) 1.2959(4) 0.5046(4) 0.0231(13) Uani 1 1 d . U . . .
H23 H 1.407455 1.339452 0.480710 0.028 Uiso 1 1 calc R U . . .
C24 C 1.3898(4) 1.2571(4) 0.5490(3) 0.0242(13) Uani 1 1 d . U . . .
C25 C 1.3313(5) 1.1950(6) 0.5844(5) 0.0408(19) Uani 1 1 d . U . . .
H25 H 1.346095 1.168642 0.615199 0.049 Uiso 1 1 calc R U . . .
C26 C 1.2528(5) 1.1712(6) 0.5757(5) 0.045(2) Uani 1 1 d . U . . .
H26 H 1.213352 1.127725 0.599931 0.054 Uiso 1 1 calc R U . . .
C27 C 1.4763(4) 1.2824(4) 0.5601(4) 0.0245(13) Uani 1 1 d . U . . .
C28 C 0.4336(4) 0.7580(4) 0.4778(4) 0.0289(15) Uani 1 1 d . U . . .
C29 C 0.5223(4) 0.7922(4) 0.4814(4) 0.0259(14) Uani 1 1 d . U . . .
C30 C 0.5669(5) 0.8524(5) 0.5249(4) 0.0351(18) Uani 1 1 d . U . . .
H30 H 0.540926 0.871721 0.552063 0.042 Uiso 1 1 calc R U . . .
C31 C 0.6484(5) 0.8845(5) 0.5295(4) 0.0342(17) Uani 1 1 d . U . . .
H31 H 0.677928 0.924877 0.560292 0.041 Uiso 1 1 calc R U . . .
C32 C 0.6880(4) 0.8579(4) 0.4888(3) 0.0253(14) Uani 1 1 d . U . . .
C33 C 0.6422(4) 0.7968(4) 0.4447(3) 0.0237(13) Uani 1 1 d . U . . .
H33 H 0.667811 0.778069 0.416467 0.028 Uiso 1 1 calc R U . . .
C34 C 0.5596(4) 0.7637(4) 0.4422(3) 0.0233(13) Uani 1 1 d . U . . .
H34 H 0.528849 0.721339 0.413328 0.028 Uiso 1 1 calc R U . . .
O11 O 0.4839(7) 0.1069(7) 0.5193(6) 0.026(3) Uani 0.379(12) 1 d D U P A 1
H11 H 0.489977 0.153002 0.517807 0.031 Uiso 0.379(12) 1 calc R U P A 1
C38 C 0.4494(11) 0.0725(11) 0.5735(7) 0.028(4) Uiso 0.379(12) 1 d D U P A 1
H38A H 0.441238 0.107948 0.602965 0.034 Uiso 0.379(12) 1 calc R U P A 1
H38B H 0.475287 0.046246 0.595700 0.034 Uiso 0.379(12) 1 calc R U P A 1
C37 C 0.3711(17) 0.0123(19) 0.5342(13) 0.063(7) Uani 0.379(12) 1 d D U P A 1
H37A H 0.346987 -0.040963 0.553605 0.095 Uiso 0.379(12) 1 calc R U P A 1
H37B H 0.385661 0.009510 0.489778 0.095 Uiso 0.379(12) 1 calc R U P A 1
H37C H 0.332703 0.031312 0.535267 0.095 Uiso 0.379(12) 1 calc R U P A 1
O11A O 0.3779(9) -0.1044(8) 0.6601(5) 0.059(3) Uani 0.621(12) 1 d D U P A 2
H11A H 0.338151 -0.150478 0.663360 0.071 Uiso 0.621(12) 1 calc R U P A 2
C39 C 0.3792(11) -0.0766(10) 0.6037(6) 0.050(4) Uiso 0.621(12) 1 d D U P A 2
H39A H 0.331798 -0.118425 0.580868 0.060 Uiso 0.621(12) 1 calc R U P A 2
H39B H 0.426519 -0.072432 0.581683 0.060 Uiso 0.621(12) 1 calc R U P A 2
C36 C 0.3808(8) -0.0003(8) 0.5917(7) 0.034(3) Uani 0.621(12) 1 d D U P A 2
H36A H 0.346662 -0.006446 0.554986 0.051 Uiso 0.621(12) 1 calc R U P A 2
H36B H 0.435730 0.041770 0.582576 0.051 Uiso 0.621(12) 1 calc R U P A 2
H36C H 0.361179 0.014399 0.629618 0.051 Uiso 0.621(12) 1 calc R U P A 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'
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
O4 Zn1 O7 83.5(2) . 1_445 ?
O4 Zn1 O9 96.1(3) . . ?
O7 Zn1 O9 178.9(3) 1_445 . ?
O4 Zn1 O1 178.8(3) . . ?
O7 Zn1 O1 95.8(3) 1_445 . ?
O9 Zn1 O1 84.6(3) . . ?
O4 Zn1 O2 89.1(2) . 6_655 ?
O7 Zn1 O2 96.2(2) 1_445 6_655 ?
O9 Zn1 O2 84.8(2) . 6_655 ?
O1 Zn1 O2 90.1(2) . 6_655 ?
O4 Zn1 O3 95.9(2) . 5_454 ?
O7 Zn1 O3 89.3(2) 1_445 5_454 ?
O9 Zn1 O3 89.8(2) . 5_454 ?
O1 Zn1 O3 85.0(2) . 5_454 ?
O2 Zn1 O3 173.06(18) 6_655 5_454 ?
O6 Zn2 O8 93.6(2) . 3_674 ?
O6 Zn2 O5 111.6(2) . 5_454 ?
O8 Zn2 O5 103.4(2) 3_674 5_454 ?
O6 Zn2 O10 103.5(2) . 5_554 ?
O8 Zn2 O10 111.5(2) 3_674 5_554 ?
O5 Zn2 O10 128.0(2) 5_454 5_554 ?
C8 S1 C7 95.1(4) . . ?
C8 S2 C9 95.2(4) . . ?
C18 S3 C19 95.9(4) . . ?
C18 S4 C20 96.0(4) . . ?
C28 O2 Zn1 133.4(5) . 5_564 ?
C10 O3 Zn1 134.4(5) . 6_665 ?
C11 O4 Zn1 127.9(5) . . ?
C10 O5 Zn2 106.8(5) . 6_665 ?
C11 O6 Zn2 133.3(5) . . ?
C27 O7 Zn1 128.2(5) . 1_665 ?
C27 O8 Zn2 133.3(5) . 2_765 ?
C28 O10 Zn2 107.6(5) . 6 ?
H1WA O1W H1WB 127.1 . . ?
C2 C1 C6 118.4(7) . . ?
C2 C1 C7 122.1(7) . . ?
C6 C1 C7 119.5(6) . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 C10 121.1(7) . . ?
C5 C4 C10 119.5(7) . . ?
C6 C5 C4 119.8(8) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 121.2(7) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C9 C7 C1 127.6(6) . . ?
C9 C7 S1 117.6(6) . . ?
C1 C7 S1 114.8(6) . . ?
C18 C8 S1 124.5(8) . . ?
C18 C8 S2 120.8(8) . . ?
S1 C8 S2 114.7(4) . . ?
C7 C9 C21 129.4(7) . . ?
C7 C9 S2 117.3(6) . . ?
C21 C9 S2 113.3(6) . . ?
O3 C10 O5 122.0(7) . . ?
O3 C10 C4 120.5(7) . . ?
O5 C10 C4 117.5(6) . . ?
O4 C11 O6 126.3(7) . . ?
O4 C11 C12 118.4(6) . . ?
O6 C11 C12 115.2(7) . . ?
C17 C12 C13 119.7(7) . . ?
C17 C12 C11 121.9(6) . . ?
C13 C12 C11 118.4(7) . . ?
C14 C13 C12 119.4(8) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.2(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 119.0(7) . . ?
C14 C15 C19 118.3(7) . . ?
C16 C15 C19 122.7(7) . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C8 C18 S4 124.6(8) . . ?
C8 C18 S3 121.3(8) . . ?
S4 C18 S3 114.1(4) . . ?
C20 C19 C15 129.4(7) . . ?
C20 C19 S3 117.0(5) . . ?
C15 C19 S3 113.6(6) . . ?
C19 C20 C32 127.4(6) . . ?
C19 C20 S4 117.0(6) . . ?
C32 C20 S4 115.6(6) . . ?
C22 C21 C26 118.2(7) . . ?
C22 C21 C9 122.8(7) . . ?
C26 C21 C9 119.0(7) . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.1(7) . . ?
C25 C24 C27 119.5(7) . . ?
C23 C24 C27 121.3(6) . . ?
C26 C25 C24 120.9(8) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 120.8(7) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
O7 C27 O8 126.1(7) . . ?
O7 C27 C24 118.8(6) . . ?
O8 C27 C24 115.0(7) . . ?
O2 C28 O10 121.5(7) . . ?
O2 C28 C29 120.3(8) . . ?
O10 C28 C29 118.1(7) . . ?
C34 C29 C30 119.7(7) . . ?
C34 C29 C28 120.4(7) . . ?
C30 C29 C28 119.8(8) . . ?
C31 C30 C29 121.1(8) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.1(7) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 118.5(7) . . ?
C31 C32 C20 119.7(6) . . ?
C33 C32 C20 121.9(7) . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C29 C34 C33 120.3(6) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C38 O11 H11 109.5 . . ?
O11 C38 C37 89.0(14) . . ?
O11 C38 H38A 113.8 . . ?
C37 C38 H38A 113.8 . . ?
O11 C38 H38B 113.8 . . ?
C37 C38 H38B 113.8 . . ?
H38A C38 H38B 111.0 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 O11A H11A 109.5 . . ?
O11A C39 C36 123.7(14) . . ?
O11A C39 H39A 106.4 . . ?
C36 C39 H39A 106.4 . . ?
O11A C39 H39B 106.4 . . ?
C36 C39 H39B 106.4 . . ?
H39A C39 H39B 106.5 . . ?
C39 C36 H36A 109.5 . . ?
C39 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C39 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Zn1 O4 2.067(5) . ?
Zn1 O7 2.069(5) 1_445 ?
Zn1 O9 2.091(7) . ?
Zn1 O1 2.101(6) . ?
Zn1 O2 2.136(5) 6_655 ?
Zn1 O3 2.142(5) 5_454 ?
Zn2 O6 1.948(6) . ?
Zn2 O8 1.951(6) 3_674 ?
Zn2 O5 1.973(5) 5_454 ?
Zn2 O10 1.975(5) 5_554 ?
S1 C8 1.747(9) . ?
S1 C7 1.768(7) . ?
S2 C8 1.753(10) . ?
S2 C9 1.764(8) . ?
S3 C18 1.759(9) . ?
S3 C19 1.763(8) . ?
S4 C18 1.752(8) . ?
S4 C20 1.766(7) . ?
O2 C28 1.269(9) . ?
O3 C10 1.245(9) . ?
O4 C11 1.246(10) . ?
O5 C10 1.271(10) . ?
O6 C11 1.269(9) . ?
O7 C27 1.243(10) . ?
O8 C27 1.257(10) . ?
O10 C28 1.270(10) . ?
O1W H1WA 1.0834 . ?
O1W H1WB 1.0610 . ?
C1 C2 1.398(9) . ?
C1 C6 1.407(11) . ?
C1 C7 1.494(10) . ?
C2 C3 1.378(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(10) . ?
C4 C10 1.503(10) . ?
C5 C6 1.369(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.316(12) . ?
C8 C18 1.340(10) . ?
C9 C21 1.480(10) . ?
C11 C12 1.510(10) . ?
C12 C17 1.384(10) . ?
C12 C13 1.399(11) . ?
C13 C14 1.379(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(9) . ?
C15 C19 1.470(10) . ?
C16 C17 1.376(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.343(12) . ?
C20 C32 1.467(11) . ?
C21 C22 1.386(10) . ?
C21 C26 1.416(12) . ?
C22 C23 1.386(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(11) . ?
C24 C27 1.507(10) . ?
C25 C26 1.360(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.500(10) . ?
C29 C34 1.374(11) . ?
C29 C30 1.387(10) . ?
C30 C31 1.378(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(9) . ?
C33 C34 1.394(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
O11 C38 1.314(12) . ?
O11 H11 0.8400 . ?
C38 C37 1.60(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O11A C39 1.291(11) . ?
O11A H11A 0.8400 . ?
C39 C36 1.48(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(11) . . . . ?
C7 C1 C2 C3 179.0(7) . . . . ?
C1 C2 C3 C4 1.0(11) . . . . ?
C2 C3 C4 C5 -0.9(11) . . . . ?
C2 C3 C4 C10 178.9(6) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
C10 C4 C5 C6 179.8(7) . . . . ?
C4 C5 C6 C1 1.6(13) . . . . ?
C2 C1 C6 C5 -1.4(12) . . . . ?
C7 C1 C6 C5 179.6(8) . . . . ?
C2 C1 C7 C9 -39.8(12) . . . . ?
C6 C1 C7 C9 139.1(9) . . . . ?
C2 C1 C7 S1 137.6(6) . . . . ?
C6 C1 C7 S1 -43.5(9) . . . . ?
C8 S1 C7 C9 -1.8(8) . . . . ?
C8 S1 C7 C1 -179.4(6) . . . . ?
C7 S1 C8 C18 179.8(8) . . . . ?
C7 S1 C8 S2 -0.3(6) . . . . ?
C9 S2 C8 C18 -178.5(8) . . . . ?
C9 S2 C8 S1 1.6(7) . . . . ?
C1 C7 C9 C21 -0.6(14) . . . . ?
S1 C7 C9 C21 -178.0(7) . . . . ?
C1 C7 C9 S2 -179.4(6) . . . . ?
S1 C7 C9 S2 3.3(9) . . . . ?
C8 S2 C9 C7 -2.9(8) . . . . ?
C8 S2 C9 C21 178.1(6) . . . . ?
Zn1 O3 C10 O5 91.4(9) 6_665 . . . ?
Zn1 O3 C10 C4 -89.6(9) 6_665 . . . ?
Zn2 O5 C10 O3 5.4(9) 6_665 . . . ?
Zn2 O5 C10 C4 -173.6(5) 6_665 . . . ?
C3 C4 C10 O3 -5.5(11) . . . . ?
C5 C4 C10 O3 174.2(7) . . . . ?
C3 C4 C10 O5 173.5(7) . . . . ?
C5 C4 C10 O5 -6.8(11) . . . . ?
Zn1 O4 C11 O6 22.9(11) . . . . ?
Zn1 O4 C11 C12 -159.5(5) . . . . ?
Zn2 O6 C11 O4 40.7(12) . . . . ?
Zn2 O6 C11 C12 -137.0(6) . . . . ?
O4 C11 C12 C17 -3.8(10) . . . . ?
O6 C11 C12 C17 174.1(7) . . . . ?
O4 C11 C12 C13 175.5(8) . . . . ?
O6 C11 C12 C13 -6.6(10) . . . . ?
C17 C12 C13 C14 -1.0(14) . . . . ?
C11 C12 C13 C14 179.7(8) . . . . ?
C12 C13 C14 C15 0.2(16) . . . . ?
C13 C14 C15 C16 1.4(15) . . . . ?
C13 C14 C15 C19 179.5(9) . . . . ?
C14 C15 C16 C17 -2.3(12) . . . . ?
C19 C15 C16 C17 179.7(7) . . . . ?
C15 C16 C17 C12 1.5(11) . . . . ?
C13 C12 C17 C16 0.1(11) . . . . ?
C11 C12 C17 C16 179.4(6) . . . . ?
S1 C8 C18 S4 -1.8(12) . . . . ?
S2 C8 C18 S4 178.4(7) . . . . ?
S1 C8 C18 S3 178.5(7) . . . . ?
S2 C8 C18 S3 -1.3(11) . . . . ?
C20 S4 C18 C8 179.7(8) . . . . ?
C20 S4 C18 S3 -0.5(6) . . . . ?
C19 S3 C18 C8 -178.1(8) . . . . ?
C19 S3 C18 S4 2.1(6) . . . . ?
C14 C15 C19 C20 133.7(10) . . . . ?
C16 C15 C19 C20 -48.3(13) . . . . ?
C14 C15 C19 S3 -49.1(10) . . . . ?
C16 C15 C19 S3 128.9(7) . . . . ?
C18 S3 C19 C20 -3.7(7) . . . . ?
C18 S3 C19 C15 178.8(7) . . . . ?
C15 C19 C20 C32 -0.9(14) . . . . ?
S3 C19 C20 C32 -178.0(6) . . . . ?
C15 C19 C20 S4 -178.9(7) . . . . ?
S3 C19 C20 S4 4.0(9) . . . . ?
C18 S4 C20 C19 -2.1(7) . . . . ?
C18 S4 C20 C32 179.7(6) . . . . ?
C7 C9 C21 C22 -49.1(13) . . . . ?
S2 C9 C21 C22 129.7(7) . . . . ?
C7 C9 C21 C26 133.6(10) . . . . ?
S2 C9 C21 C26 -47.5(10) . . . . ?
C26 C21 C22 C23 -3.0(12) . . . . ?
C9 C21 C22 C23 179.7(7) . . . . ?
C21 C22 C23 C24 2.5(11) . . . . ?
C22 C23 C24 C25 -1.4(12) . . . . ?
C22 C23 C24 C27 179.9(6) . . . . ?
C23 C24 C25 C26 0.8(14) . . . . ?
C27 C24 C25 C26 179.5(9) . . . . ?
C24 C25 C26 C21 -1.3(17) . . . . ?
C22 C21 C26 C25 2.4(15) . . . . ?
C9 C21 C26 C25 179.8(9) . . . . ?
Zn1 O7 C27 O8 22.3(11) 1_665 . . . ?
Zn1 O7 C27 C24 -158.3(5) 1_665 . . . ?
Zn2 O8 C27 O7 41.9(12) 2_765 . . . ?
Zn2 O8 C27 C24 -137.5(6) 2_765 . . . ?
C25 C24 C27 O7 175.4(8) . . . . ?
C23 C24 C27 O7 -5.9(10) . . . . ?
C25 C24 C27 O8 -5.1(11) . . . . ?
C23 C24 C27 O8 173.6(7) . . . . ?
Zn1 O2 C28 O10 91.4(9) 5_564 . . . ?
Zn1 O2 C28 C29 -90.6(9) 5_564 . . . ?
Zn2 O10 C28 O2 4.5(9) 6 . . . ?
Zn2 O10 C28 C29 -173.6(5) 6 . . . ?
O2 C28 C29 C34 -4.9(11) . . . . ?
O10 C28 C29 C34 173.1(7) . . . . ?
O2 C28 C29 C30 175.6(7) . . . . ?
O10 C28 C29 C30 -6.3(11) . . . . ?
C34 C29 C30 C31 0.2(13) . . . . ?
C28 C29 C30 C31 179.7(8) . . . . ?
C29 C30 C31 C32 1.5(13) . . . . ?
C30 C31 C32 C33 -1.4(12) . . . . ?
C30 C31 C32 C20 178.6(8) . . . . ?
C19 C20 C32 C31 138.9(9) . . . . ?
S4 C20 C32 C31 -43.1(9) . . . . ?
C19 C20 C32 C33 -41.1(12) . . . . ?
S4 C20 C32 C33 136.9(6) . . . . ?
C31 C32 C33 C34 -0.3(11) . . . . ?
C20 C32 C33 C34 179.7(7) . . . . ?
C30 C29 C34 C33 -2.0(11) . . . . ?
C28 C29 C34 C33 178.5(7) . . . . ?
C32 C33 C34 C29 2.1(11) . . . . ?
