#------------------------------------------------------------------------------
#$Date: 2022-11-02 01:32:54 +0200 (Wed, 02 Nov 2022) $
#$Revision: 278905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245749.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_7245749
loop_
_publ_author_name
'Duan, Hai-Yu'
'Li, Xiu-Yuan'
'Zhang, Chen-Xu'
'He, Chaozheng'
_publ_section_title
;
 A novel trigonal bipyramidal cage-based Zn(ii)-MOF featuring two types of
 trinuclear clusters with high gas sorption properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01399A
_journal_year                    2022
_chemical_formula_moiety         'C60 H28 O33 Zn6'
_chemical_formula_sum            'C60 H28 O33 Zn6'
_chemical_formula_weight         1669.04
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-12-01
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-10-07 deposited with the CCDC.	2022-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.5095(7)
_cell_length_b                   16.5095(7)
_cell_length_c                   24.5306(18)
_cell_measurement_reflns_used    8999
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      53.895
_cell_measurement_theta_min      3.1125
_cell_volume                     5790.4(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40722
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         1.649
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6897
_refine_ls_number_restraints     713
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2831
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                3530
_reflns_number_total             6897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01399a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        5790.4(6)
_cod_database_code               7245749
_shelx_shelxl_version_number     2018/3
_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_max   0.883
_shelx_estimated_absorpt_t_min   0.428
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.55(4)
 0.45(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H11 of O11
 At 1.5 times of:
  All O(H,H) groups, H13 of O13
3. Restrained distances
 C15-C1
 1.46 with sigma of 0.01
 C4-O7
 1.45 with sigma of 0.01
 C20_$3-C19_$3 = C20_$3-C19_$4 = C20_$4-C19_$4 = C20_$4-C19 = C20-C19 = C20-
 C19_$3
 1.42 with sigma of 0.01
 C19-C19_$3 = C19_$3-C19_$4
 2.2 with sigma of 0.01
 C20-C20_$3 = C20_$3-C20_$4
 2.2 with sigma of 0.01
 O4-C13 = O8-C13
 1.2 with sigma of 0.01
 O2-C15 = O5-C15
 1.2 with sigma of 0.01
 O5-C1 = C1-O2
 2.3 with sigma of 0.02
 O9-C18 = O10-C18
 1.2 with sigma of 0.01
 C11-C13
 1.46 with sigma of 0.01
 Zn3-O12
 2 with sigma of 0.01
4. Restrained planarity
 C19_$3, C19, C19_$4, C20_$4, C20_$3, C20
 with sigma of 0.01
 O9_$1, O10_$1, C5_$1, C18_$1
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(O12) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: H12A(0.33333) H12B(0.33333) O13(0.33333) H13(0.33333)
8.a Riding coordinates:
 O12(H12A,H12B), O13(H13)
8.b Ternary CH refined with riding coordinates:
 O11(H11)
8.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C9(H9), C10(H10), C12(H12), C17(H17), C19(H19)
8.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C7(C8,C9,C10,C11,C12)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.333333 0.666667 0.3081(2) 0.197(2) Uani 1 3 d S TU P . .
Zn2 Zn 0.333333 0.666667 0.45925(18) 0.0994(8) Uani 1 3 d S TU P . .
Zn3 Zn 0.333333 0.666667 0.6112(2) 0.1401(12) Uani 1 3 d DS TU P . .
Zn4 Zn 0.98050(14) 0.87435(17) 0.68040(15) 0.1317(8) Uani 1 1 d . U . . .
O1 O 0.8756(6) 0.8124(7) 0.5082(4) 0.111(3) Uani 1 1 d . U . . .
O2 O 0.3338(7) 0.5601(5) 0.4100(5) 0.122(3) Uani 1 1 d D U . . .
O3 O 0.8033(7) 0.9052(6) 0.6382(4) 0.120(3) Uani 1 1 d . U . . .
O4 O 0.4344(7) 0.6568(7) 0.5097(6) 0.132(3) Uani 1 1 d D U . . .
O5 O 0.2849(11) 0.5336(7) 0.3209(5) 0.160(5) Uani 1 1 d D U . . .
O6 O 0.8886(7) 0.8310(8) 0.6224(6) 0.137(4) Uani 1 1 d . U . . .
O7 O 0.1863(7) 0.1287(6) 0.3804(6) 0.142(4) Uani 1 1 d D U . . .
O8 O 0.4608(7) 0.7034(7) 0.5877(5) 0.122(3) Uani 1 1 d D U . . .
O9 O 0.1169(15) 0.2217(11) 0.2451(8) 0.216(8) Uani 1 1 d D U . . .
O10 O 0.1636(11) 0.1421(11) 0.2617(8) 0.188(6) Uani 1 1 d D U . . .
O11 O 1.000000 1.000000 0.7029(7) 0.105(4) Uani 1 3 d S TU P . .
H11 H 1.000000 1.000000 0.743623 0.125 Uiso 1 3 calc R U P . .
O12 O 0.333333 0.666667 0.6927(5) 0.189(9) Uani 1 3 d DS TU P . .
H12A H 0.282460 0.675740 0.706015 0.283 Uiso 0.3333 1 d R U P A -1
H12B H 0.393280 0.717540 0.706015 0.283 Uiso 0.3333 1 d R U P A -1
C1 C 0.2710(6) 0.4129(4) 0.3696(4) 0.106(3) Uani 1 1 d DG U . . .
C2 C 0.2798(6) 0.3707(6) 0.4165(4) 0.131(5) Uani 1 1 d G U . . .
H2 H 0.308270 0.407221 0.448122 0.157 Uiso 1 1 calc R U . . .
C3 C 0.2469(6) 0.2750(6) 0.4172(4) 0.111(4) Uani 1 1 d G U . . .
H3 H 0.252936 0.246175 0.449225 0.133 Uiso 1 1 calc R U . . .
C4 C 0.2052(6) 0.2216(4) 0.3709(5) 0.116(4) Uani 1 1 d DG U . . .
C5 C 0.1964(7) 0.2638(6) 0.3240(4) 0.140(5) Uani 1 1 d G U . . .
C6 C 0.2293(7) 0.3594(6) 0.3234(4) 0.128(5) Uani 1 1 d G U . . .
H6 H 0.223252 0.388299 0.291306 0.153 Uiso 1 1 calc R U . . .
C7 C 0.7483(4) 0.7927(5) 0.5743(4) 0.094(3) Uani 1 1 d G U . . .
C8 C 0.7764(4) 0.7786(6) 0.5234(4) 0.101(3) Uani 1 1 d G U . . .
C9 C 0.7110(5) 0.7366(7) 0.4820(4) 0.128(5) Uani 1 1 d G U . . .
H9 H 0.730230 0.726974 0.447212 0.154 Uiso 1 1 calc R U . . .
C10 C 0.6176(5) 0.7086(6) 0.4913(4) 0.114(4) Uani 1 1 d G U . . .
H10 H 0.572960 0.679815 0.462964 0.136 Uiso 1 1 calc R U . . .
C11 C 0.5895(4) 0.7226(6) 0.5422(4) 0.106(3) Uani 1 1 d DG U . . .
C12 C 0.6548(5) 0.7647(6) 0.5836(3) 0.106(4) Uani 1 1 d G U . . .
H12 H 0.635629 0.774271 0.618397 0.127 Uiso 1 1 calc R U . . .
C13 C 0.4907(8) 0.6960(9) 0.5451(6) 0.105(3) Uani 1 1 d D U . . .
C14 C 0.8160(9) 0.8407(10) 0.6106(6) 0.097(3) Uani 1 1 d . U . . .
C15 C 0.2985(14) 0.5134(7) 0.3677(6) 0.149(6) Uani 1 1 d D U . . .
C16 C 0.9400(10) 0.9041(9) 0.5081(7) 0.106(4) Uani 1 1 d . U . . .
C17 C 1.0316(9) 0.9359(9) 0.5089(5) 0.091(3) Uani 1 1 d . U . . .
H17 H 1.054700 0.893506 0.509931 0.109 Uiso 1 1 calc R U . . .
C18 C 0.1604(11) 0.2089(10) 0.2781(8) 0.169(7) Uani 1 1 d D U . . .
C19 C 0.0673(6) -0.0218(8) 0.36893(14) 0.099(3) Uani 1 1 d D U . . .
H19 H 0.115462 -0.037252 0.368931 0.119 Uiso 1 1 calc R U . . .
C20 C 0.0884(4) 0.0670(6) 0.36892(14) 0.108(4) Uani 1 1 d D U . . .
O13 O 0.3913(15) 0.689(3) 0.2476(12) 0.132(11) Uani 0.3333 1 d . U P B -1
H13 H 0.376885 0.729799 0.225355 0.198 Uiso 0.3333 1 d R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O5 Zn1 O5 117.4(2) . 2_665 ?
O5 Zn1 O5 117.4(2) 3_565 2_665 ?
O5 Zn1 O5 117.4(2) 3_565 . ?
O13 Zn1 O5 104.9(15) . . ?
O13 Zn1 O5 119.3(13) . 3_565 ?
O13 Zn1 O5 71.0(10) . 2_665 ?
O2 Zn2 O2 91.2(4) 3_565 2_665 ?
O2 Zn2 O2 91.2(4) 3_565 . ?
O2 Zn2 O2 91.2(4) 2_665 . ?
O2 Zn2 O4 92.2(5) 3_565 2_665 ?
O2 Zn2 O4 176.0(4) 2_665 3_565 ?
O2 Zn2 O4 92.2(5) 2_665 . ?
O2 Zn2 O4 86.6(4) 2_665 2_665 ?
O2 Zn2 O4 176.0(4) 3_565 . ?
O2 Zn2 O4 176.0(4) . 2_665 ?
O2 Zn2 O4 86.6(4) . . ?
O2 Zn2 O4 86.6(4) 3_565 3_565 ?
O2 Zn2 O4 92.2(5) . 3_565 ?
O4 Zn2 O4 90.1(5) 2_665 . ?
O4 Zn2 O4 90.1(5) 2_665 3_565 ?
O4 Zn2 O4 90.1(5) 3_565 . ?
O8 Zn3 O8 111.7(4) 2_665 . ?
O8 Zn3 O8 111.7(4) 2_665 3_565 ?
O8 Zn3 O8 111.7(3) 3_565 . ?
O8 Zn3 O12 107.1(4) 2_665 . ?
O8 Zn3 O12 107.1(4) 3_565 . ?
O8 Zn3 O12 107.1(4) . . ?
O3 Zn4 O9 135.7(6) 2_765 5_665 ?
O3 Zn4 O10 100.2(5) 2_765 5_665 ?
O6 Zn4 O3 100.4(5) . 2_765 ?
O6 Zn4 O9 99.4(6) . 5_665 ?
O6 Zn4 O10 150.0(6) . 5_665 ?
O6 Zn4 O11 105.9(5) . . ?
O10 Zn4 O9 50.9(6) 5_665 5_665 ?
O11 Zn4 O3 106.8(4) . 2_765 ?
O11 Zn4 O9 105.2(7) . 5_665 ?
O11 Zn4 O10 88.7(6) . 5_665 ?
C16 O1 C8 121.5(10) . . ?
C15 O2 Zn2 141.6(11) . . ?
C14 O3 Zn4 131.0(9) . 3_675 ?
C13 O4 Zn2 143.1(9) . . ?
C15 O5 Zn1 115.0(8) . . ?
C14 O6 Zn4 135.1(11) . . ?
C4 O7 C20 107.0(9) . . ?
C13 O8 Zn3 131.6(10) . . ?
C18 O9 Zn4 102.0(14) . 5_564 ?
C18 O10 Zn4 101.9(15) . 5_564 ?
Zn4 O11 Zn4 112.8(4) 2_765 . ?
Zn4 O11 Zn4 112.8(4) 3_675 . ?
Zn4 O11 Zn4 112.8(4) 2_765 3_675 ?
Zn4 O11 H11 105.9 3_675 . ?
Zn4 O11 H11 105.9 . . ?
Zn4 O11 H11 105.9 2_765 . ?
Zn3 O12 H12A 109.5 . . ?
Zn3 O12 H12B 109.5 . . ?
H12A O12 H12B 109.5 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C15 122.4(7) . . ?
C6 C1 C15 117.4(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 O7 108.8(8) . . ?
C3 C4 C5 120.0 . . ?
C5 C4 O7 130.9(8) . . ?
C6 C5 C4 120.0 . . ?
C18 C5 C4 117.7(10) . . ?
C18 C5 C6 122.1(10) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C12 120.0 . . ?
C14 C7 C8 116.5(7) . . ?
C14 C7 C12 123.2(7) . . ?
C7 C8 O1 124.0(6) . . ?
C7 C8 C9 120.0 . . ?
C9 C8 O1 115.9(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C13 114.1(8) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C13 125.8(8) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
O4 C13 C11 125.1(13) . . ?
O8 C13 O4 116.2(13) . . ?
O8 C13 C11 118.1(11) . . ?
O6 C14 O3 119.3(13) . . ?
O6 C14 C7 128.1(12) . . ?
C7 C14 O3 112.6(11) . . ?
O2 C15 C1 116.7(10) . . ?
O5 C15 O2 133.7(11) . . ?
O5 C15 C1 109.5(10) . . ?
O1 C16 C17 116.2(12) . 3_675 ?
C17 C16 O1 123.1(12) . . ?
C17 C16 C17 120.6(13) . 3_675 ?
C16 C17 C16 119.3(13) . 2_765 ?
C16 C17 H17 120.3 2_765 . ?
C16 C17 H17 120.3 . . ?
O9 C18 O10 104(2) . . ?
O9 C18 C5 123.3(15) . . ?
O10 C18 C5 132.5(18) . . ?
C20 C19 H19 120.3 3 . ?
C20 C19 H19 120.3 . . ?
C20 C19 C20 119.5(6) 3 . ?
C19 C20 O7 111.3(10) . . ?
C19 C20 O7 126.9(10) 2 . ?
C19 C20 C19 120.5(6) 2 . ?
Zn1 O13 H13 109.4 . . ?
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 O5 1.952(11) 3_565 ?
Zn1 O5 1.952(11) 2_665 ?
Zn1 O5 1.952(11) . ?
Zn1 O13 1.70(3) . ?
Zn2 O2 2.137(10) . ?
Zn2 O2 2.137(10) 2_665 ?
Zn2 O2 2.137(10) 3_565 ?
Zn2 O4 2.148(11) 2_665 ?
Zn2 O4 2.148(11) . ?
Zn2 O4 2.148(11) 3_565 ?
Zn3 O8 1.962(11) 2_665 ?
Zn3 O8 1.962(11) . ?
Zn3 O8 1.962(11) 3_565 ?
Zn3 O12 1.999(12) . ?
Zn4 O3 2.011(9) 2_765 ?
Zn4 O6 1.937(12) . ?
Zn4 O9 2.186(17) 5_665 ?
Zn4 O10 2.167(18) 5_665 ?
Zn4 O11 2.011(5) . ?
O1 C8 1.491(11) . ?
O1 C16 1.347(16) . ?
O2 C15 1.251(12) . ?
O3 C14 1.364(15) . ?
O4 C13 1.197(11) . ?
O5 C15 1.246(11) . ?
O6 C14 1.317(16) . ?
O7 C4 1.423(10) . ?
O7 C20 1.443(10) . ?
O8 C13 1.190(11) . ?
O9 C18 1.169(13) . ?
O10 C18 1.199(12) . ?
O11 H11 1.0000 . ?
O12 H12A 0.9800 . ?
O12 H12B 0.9800 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C15 1.486(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C18 1.380(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 C14 1.337(15) . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 C13 1.463(11) . ?
C12 H12 0.9500 . ?
C16 C17 1.449(19) 3_675 ?
C16 C17 1.331(19) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.320(6) 3 ?
C19 C20 1.326(7) . ?
O13 H13 0.9798 . ?
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
Zn1 O5 C15 O2 4(4) . . . . ?
Zn1 O5 C15 C1 -171.8(11) . . . . ?
Zn2 O2 C15 O5 45(4) . . . . ?
Zn2 O2 C15 C1 -139.8(12) . . . . ?
Zn2 O4 C13 O8 64(3) . . . . ?
Zn2 O4 C13 C11 -124.9(15) . . . . ?
Zn3 O8 C13 O4 -3(2) . . . . ?
Zn3 O8 C13 C11 -174.1(7) . . . . ?
Zn4 O3 C14 O6 21(2) 3_675 . . . ?
Zn4 O3 C14 C7 -160.3(9) 3_675 . . . ?
Zn4 O6 C14 O3 12(2) . . . . ?
Zn4 O6 C14 C7 -166.6(11) . . . . ?
Zn4 O9 C18 O10 -9.3(11) 5_564 . . . ?
Zn4 O9 C18 C5 170.7(13) 5_564 . . . ?
Zn4 O10 C18 O9 9.4(11) 5_564 . . . ?
Zn4 O10 C18 C5 -170.6(15) 5_564 . . . ?
O1 C8 C9 C10 -175.7(9) . . . . ?
O1 C16 C17 C16 179.3(7) . . . 2_765 ?
O7 C4 C5 C6 -172.9(10) . . . . ?
O7 C4 C5 C18 2.7(12) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C15 O2 3(2) . . . . ?
C2 C1 C15 O5 179.0(13) . . . . ?
C2 C3 C4 O7 174.3(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C18 175.6(13) . . . . ?
C4 O7 C20 C19 -22.2(13) . . . 2 ?
C4 O7 C20 C19 170.8(7) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C18 O9 149.3(13) . . . . ?
C4 C5 C18 O10 -31(2) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C15 O2 178.3(14) . . . . ?
C6 C1 C15 O5 -5(2) . . . . ?
C6 C5 C18 O9 -35.2(19) . . . . ?
C6 C5 C18 O10 144.8(12) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 O1 C16 C17 -16.2(18) . . . 3_675 ?
C8 O1 C16 C17 161.9(12) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C7 C14 O3 136.5(9) . . . . ?
C8 C7 C14 O6 -45.0(18) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C13 175.8(9) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C10 C11 C13 O4 7.2(17) . . . . ?
C10 C11 C13 O8 177.9(11) . . . . ?
C12 C7 C8 O1 175.3(9) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C7 C14 O3 -37.7(16) . . . . ?
C12 C7 C14 O6 140.8(12) . . . . ?
C12 C11 C13 O4 -177.2(11) . . . . ?
C12 C11 C13 O8 -6.6(16) . . . . ?
C13 C11 C12 C7 -175.3(10) . . . . ?
C14 C7 C8 O1 0.9(12) . . . . ?
C14 C7 C8 C9 -174.4(10) . . . . ?
C14 C7 C12 C11 174.0(11) . . . . ?
C15 C1 C2 C3 175.5(13) . . . . ?
C15 C1 C6 C5 -175.7(12) . . . . ?
C16 O1 C8 C7 -61.5(14) . . . . ?
C16 O1 C8 C9 114.0(11) . . . . ?
C17 C16 C17 C16 -3(3) 3_675 . . 2_765 ?
C18 C5 C6 C1 -175.4(13) . . . . ?
C20 O7 C4 C3 126.4(8) . . . . ?
C20 O7 C4 C5 -60.1(13) . . . . ?
C20 C19 C20 O7 167.9(7) 3 . . . ?
C20 C19 C20 C19 0.0(3) 3 . . 2 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(4)
2 0.45(4)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.439 -0.549 -0.044 3369.5 521.2 ?
