#------------------------------------------------------------------------------
#$Date: 2021-12-18 00:56:39 +0200 (Sat, 18 Dec 2021) $
#$Revision: 271507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129414.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_7129414
loop_
_publ_author_name
'Ma, Yunsheng'
'Tang, Xiaoyan'
'Chen, Ming'
'Mishima, Akio'
'Li, Liangchun'
'Hori, Akihiro'
'Wu, Xiaoyu'
'Ding, Lifeng'
'Kusaka, Shinpei'
'Matsuda, Ryotaro'
_publ_section_title
;
 Design of a MOF based on octa-nuclear zinc clusters realizing both
 thermal stability and structural flexibility
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05893B
_journal_year                    2022
_chemical_formula_moiety         'C90 H48 O27 Zn8'
_chemical_formula_sum            'C90 H48 O27 Zn8'
_chemical_formula_weight         2084.24
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-29 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   19.3732(9)
_cell_length_b                   19.3732(9)
_cell_length_c                   78.804(3)
_cell_measurement_reflns_used    16479
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      21.1760
_cell_measurement_theta_min      2.2120
_cell_volume                     25614.2(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_number            55272
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    2.287
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             12528
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.2269
_refine_ls_R_factor_gt           0.1275
_refine_ls_shift/su_max          0.145
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1720P)²+0.4726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3326
_refine_ls_wR_factor_ref         0.3693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2036
_reflns_number_total             5212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05893b2.cif
_cod_data_source_block           Zn8-de
_cod_original_cell_volume        25614(3)
_cod_database_code               7129414
_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_min   0.645
_shelx_estimated_absorpt_t_max   0.755
_platon_squeeze_void_probe_radius 1.20
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'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-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'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, 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 0.47253(4) 0.25073(4) 0.20273(2) 0.1418(3) Uani 1 1 d . . . . .
Zn2 Zn 0.54457(4) 0.40249(5) 0.22231(2) 0.1533(3) Uani 1 1 d . . . . .
Zn3 Zn 0.666667 0.333333 0.19947(2) 0.1376(4) Uani 1 3 d S T P . .
Zn4 Zn 0.666667 0.333333 0.22794(3) 0.2746(12) Uani 1 3 d S T P . .
O1 O 0.3979(2) 0.2031(2) 0.22186(4) 0.1438(15) Uani 1 1 d . . . . .
O2 O 0.4427(2) 0.3240(2) 0.23350(4) 0.1477(14) Uani 1 1 d . . . . .
O3 O 0.4673(2) 0.1817(2) 0.18290(5) 0.1601(17) Uani 1 1 d . . . . .
O4 O 0.6387(3) 0.3967(3) 0.18309(5) 0.181(2) Uani 1 1 d . . . . .
O5 O 0.44366(17) 0.32353(19) 0.19102(4) 0.1303(12) Uani 1 1 d . . . . .
O6 O 0.5115(2) 0.4417(2) 0.20268(4) 0.1368(14) Uani 1 1 d . . . . .
O7 O 0.8681(4) 0.3956(2) 0.24147(5) 0.233(2) Uani 1 1 d . . . . .
O8 O 0.7301(4) 0.3122(4) 0.24244(5) 0.271(4) Uani 1 1 d . . . . .
O9 O 0.5776(2) 0.3230(2) 0.21393(3) 0.1445(14) Uani 1 1 d . . . . .
C1 C 0.3982(3) 0.2487(3) 0.23380(7) 0.134(2) Uani 1 1 d . . . . .
C2 C 0.3509(3) 0.2147(3) 0.24852(6) 0.126(2) Uani 1 1 d . . . . .
C3 C 0.3599(3) 0.2658(3) 0.26220(6) 0.135(2) Uani 1 1 d . . . . .
H3 H 0.395260 0.320385 0.261779 0.162 Uiso 1 1 calc R U . . .
C4 C 0.3127(3) 0.2292(3) 0.27629(6) 0.132(2) Uani 1 1 d . . . . .
C5 C 0.2585(3) 0.1476(3) 0.27748(7) 0.128(2) Uani 1 1 d . . . . .
C6 C 0.2556(4) 0.1014(3) 0.26382(7) 0.148(3) Uani 1 1 d . . . . .
H6 H 0.221484 0.046591 0.264233 0.177 Uiso 1 1 calc R U . . .
C7 C 0.3002(3) 0.1334(3) 0.25014(8) 0.151(3) Uani 1 1 d . . . . .
H7 H 0.297276 0.100087 0.241333 0.181 Uiso 1 1 calc R U . . .
C8 C 0.5306(4) 0.1988(3) 0.17716(8) 0.159(3) Uani 1 1 d . . . . .
C9 C 0.1650(3) 0.1338(3) 0.32625(5) 0.1258(19) Uani 1 1 d . . . . .
C10 C 0.2264(3) 0.2026(3) 0.31931(6) 0.129(2) Uani 1 1 d . . . . .
H10 H 0.251532 0.249260 0.325666 0.155 Uiso 1 1 calc R U . . .
C11 C 0.2495(3) 0.2014(3) 0.30316(6) 0.139(2) Uani 1 1 d . . . . .
C12 C 0.2142(3) 0.1287(3) 0.29412(6) 0.1179(18) Uani 1 1 d . . . . .
C13 C 0.1591(3) 0.0608(3) 0.30083(7) 0.145(3) Uani 1 1 d . . . . .
H13 H 0.136674 0.013663 0.294614 0.174 Uiso 1 1 calc R U . . .
C14 C 0.1354(3) 0.0617(3) 0.31762(8) 0.142(2) Uani 1 1 d . . . . .
H14 H 0.099917 0.014245 0.322983 0.171 Uiso 1 1 calc R U . . .
C15 C 0.3174(3) 0.2714(3) 0.29364(6) 0.137(2) Uani 1 1 d . . . . .
H15A H 0.368328 0.290226 0.299215 0.164 Uiso 1 1 calc R U . . .
H15B H 0.307312 0.315340 0.292227 0.164 Uiso 1 1 calc R U . . .
C16 C 0.4705(3) 0.3992(3) 0.19147(5) 0.1142(16) Uani 1 1 d . . . . .
C17 C 0.4487(3) 0.4314(3) 0.17676(6) 0.136(2) Uani 1 1 d . . . . .
C18 C 0.4135(3) 0.3873(3) 0.16322(7) 0.141(2) Uani 1 1 d . . . . .
H18 H 0.399592 0.333847 0.163225 0.169 Uiso 1 1 calc R U . . .
C19 C 0.3963(3) 0.4200(3) 0.14846(6) 0.148(2) Uani 1 1 d . . . . .
C20 C 0.4191(3) 0.4990(3) 0.14783(7) 0.137(2) Uani 1 1 d . . . . .
C21 C 0.4514(3) 0.5476(4) 0.16245(9) 0.154(2) Uani 1 1 d . . . . .
H21 H 0.460042 0.599300 0.162709 0.185 Uiso 1 1 calc R U . . .
C22 C 0.4711(3) 0.5135(3) 0.17730(8) 0.147(2) Uani 1 1 d . . . . .
H22 H 0.497240 0.544800 0.186689 0.177 Uiso 1 1 calc R U . . .
C23 C 0.8091(6) 0.3483(4) 0.24896(7) 0.325(4) Uani 1 1 d . . . . .
C24 C 0.3374(4) 0.5093(5) 0.09977(9) 0.260(5) Uani 1 1 d . . . . .
C25 C 0.3285(4) 0.4410(4) 0.10619(8) 0.187(3) Uani 1 1 d . . . . .
H25 H 0.301742 0.393343 0.100212 0.225 Uiso 1 1 calc R U . . .
C26 C 0.3619(4) 0.4446(4) 0.12262(7) 0.177(2) Uani 1 1 d . . . . .
C27 C 0.3914(3) 0.5103(3) 0.13110(8) 0.165(2) Uani 1 1 d . . . . .
C28 C 0.4050(4) 0.5826(4) 0.12520(9) 0.186(3) Uani 1 1 d . . . . .
H28 H 0.427625 0.627543 0.132106 0.223 Uiso 1 1 calc R U . . .
C29 C 0.3838(4) 0.5862(4) 0.10854(12) 0.251(3) Uani 1 1 d . . . . .
H29 H 0.398094 0.634363 0.103228 0.302 Uiso 1 1 calc R U . . .
C30 C 0.3561(4) 0.3769(4) 0.13307(6) 0.187(3) Uani 1 1 d . . . . .
H30A H 0.301214 0.336510 0.135230 0.225 Uiso 1 1 calc R U . . .
H30B H 0.383873 0.352464 0.127761 0.225 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zn1 O5 106.66(16) . . ?
O1 Zn1 O9 103.93(13) . . ?
O5 Zn1 O9 104.86(15) . . ?
O1 Zn1 O3 119.89(14) . . ?
O5 Zn1 O3 99.92(17) . . ?
O9 Zn1 O3 119.84(17) . . ?
O1 Zn1 Zn2 86.42(10) . . ?
O5 Zn1 Zn2 72.48(9) . . ?
O9 Zn1 Zn2 43.34(13) . . ?
O3 Zn1 Zn2 153.56(11) . . ?
O6 Zn2 O7 122.0(2) . 2_655 ?
O6 Zn2 O2 104.65(16) . . ?
O7 Zn2 O2 101.71(17) 2_655 . ?
O6 Zn2 O9 108.70(15) . . ?
O7 Zn2 O9 117.8(2) 2_655 . ?
O2 Zn2 O9 97.52(16) . . ?
O6 Zn2 Zn1 83.75(11) . . ?
O7 Zn2 Zn1 154.10(19) 2_655 . ?
O2 Zn2 Zn1 71.33(11) . . ?
O9 Zn2 Zn1 42.22(9) . . ?
O9 Zn3 O9 90.55(13) . 2_655 ?
O9 Zn3 O9 90.55(13) . 3_665 ?
O9 Zn3 O9 90.55(13) 2_655 3_665 ?
O9 Zn3 O4 169.93(16) . 3_665 ?
O9 Zn3 O4 99.20(15) 2_655 3_665 ?
O9 Zn3 O4 86.84(18) 3_665 3_665 ?
O9 Zn3 O4 99.19(15) . 2_655 ?
O9 Zn3 O4 86.84(18) 2_655 2_655 ?
O9 Zn3 O4 169.93(16) 3_665 2_655 ?
O4 Zn3 O4 84.0(2) 3_665 2_655 ?
O9 Zn3 O4 86.84(18) . . ?
O9 Zn3 O4 169.93(16) 2_655 . ?
O9 Zn3 O4 99.20(15) 3_665 . ?
O4 Zn3 O4 84.0(2) 3_665 . ?
O4 Zn3 O4 84.0(2) 2_655 . ?
O9 Zn3 Zn4 55.13(9) . . ?
O9 Zn3 Zn4 55.12(9) 2_655 . ?
O9 Zn3 Zn4 55.12(9) 3_665 . ?
O4 Zn3 Zn4 129.42(14) 3_665 . ?
O4 Zn3 Zn4 129.42(14) 2_655 . ?
O4 Zn3 Zn4 129.43(14) . . ?
O8 Zn4 O8 86.5(3) 2_655 3_665 ?
O8 Zn4 O8 86.5(3) 2_655 . ?
O8 Zn4 O8 86.5(3) 3_665 . ?
O8 Zn4 O9 163.4(2) 2_655 2_655 ?
O8 Zn4 O9 103.2(2) 3_665 2_655 ?
O8 Zn4 O9 80.8(2) . 2_655 ?
O8 Zn4 O9 80.8(2) 2_655 3_665 ?
O8 Zn4 O9 163.4(2) 3_665 3_665 ?
O8 Zn4 O9 103.2(2) . 3_665 ?
O9 Zn4 O9 91.72(15) 2_655 3_665 ?
O8 Zn4 O9 103.2(2) 2_655 . ?
O8 Zn4 O9 80.8(2) 3_665 . ?
O8 Zn4 O9 163.4(2) . . ?
O9 Zn4 O9 91.71(15) 2_655 . ?
O9 Zn4 O9 91.72(15) 3_665 . ?
O8 Zn4 Zn3 127.72(19) 2_655 . ?
O8 Zn4 Zn3 127.72(19) 3_665 . ?
O8 Zn4 Zn3 127.72(19) . . ?
O9 Zn4 Zn3 55.96(11) 2_655 . ?
O9 Zn4 Zn3 55.96(11) 3_665 . ?
O9 Zn4 Zn3 55.96(11) . . ?
C1 O1 Zn1 119.2(3) . . ?
C1 O2 Zn2 136.7(4) . . ?
C8 O3 Zn1 113.9(4) . . ?
C8 O4 Zn3 140.2(4) 3_665 . ?
C16 O5 Zn1 134.3(3) . . ?
C16 O6 Zn2 123.2(4) . . ?
C23 O7 Zn2 119.2(6) . 3_665 ?
C23 O8 Zn4 141.0(5) . . ?
Zn4 O9 Zn3 68.92(15) . . ?
Zn4 O9 Zn1 147.9(2) . . ?
Zn3 O9 Zn1 110.11(14) . . ?
Zn4 O9 Zn2 109.18(14) . . ?
Zn3 O9 Zn2 133.50(18) . . ?
Zn1 O9 Zn2 94.44(18) . . ?
O2 C1 O1 122.8(5) . . ?
O2 C1 C2 117.2(5) . . ?
O1 C1 C2 119.9(5) . . ?
C7 C2 C3 119.7(5) . . ?
C7 C2 C1 122.0(5) . . ?
C3 C2 C1 118.3(4) . . ?
C4 C3 C2 115.7(4) . . ?
C4 C3 H3 122.1 . . ?
C2 C3 H3 122.1 . . ?
C3 C4 C5 124.2(5) . . ?
C3 C4 C15 125.4(4) . . ?
C5 C4 C15 110.2(4) . . ?
C6 C5 C4 116.4(5) . . ?
C6 C5 C12 133.3(4) . . ?
C4 C5 C12 110.3(4) . . ?
C7 C6 C5 121.7(5) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 122.2(6) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O3 C8 O4 132.2(6) . 2_655 ?
O3 C8 C9 117.8(5) . 28 ?
O4 C8 C9 110.0(5) 2_655 28 ?
C10 C9 C14 119.9(5) . . ?
C10 C9 C8 119.6(5) . 34 ?
C14 C9 C8 120.3(4) . 34 ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 C15 126.2(5) . . ?
C12 C11 C15 114.1(4) . . ?
C13 C12 C11 122.6(5) . . ?
C13 C12 C5 131.9(5) . . ?
C11 C12 C5 105.3(4) . . ?
C12 C13 C14 118.1(5) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C9 C14 C13 120.0(5) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C11 C15 C4 99.5(4) . . ?
C11 C15 H15A 111.9 . . ?
C4 C15 H15A 111.9 . . ?
C11 C15 H15B 111.9 . . ?
C4 C15 H15B 111.9 . . ?
H15A C15 H15B 109.6 . . ?
O6 C16 O5 123.6(5) . . ?
O6 C16 C17 121.5(5) . . ?
O5 C16 C17 114.9(4) . . ?
C18 C17 C22 121.0(6) . . ?
C18 C17 C16 121.7(6) . . ?
C22 C17 C16 117.2(5) . . ?
C17 C18 C19 121.7(6) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 C30 113.2(5) . . ?
C18 C19 C30 126.4(6) . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 C27 105.1(4) . . ?
C21 C20 C27 134.1(6) . . ?
C20 C21 C22 118.1(6) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C17 C22 C21 118.1(5) . . ?
C17 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
O7 C23 O8 125.2(6) . . ?
O7 C23 C24 114.4(8) . 34_655 ?
O8 C23 C24 120.4(6) . 34_655 ?
C25 C24 C29 122.1(7) . . ?
C25 C24 C23 128.0(8) . 28_565 ?
C29 C24 C23 108.8(8) . 28_565 ?
C24 C25 C26 117.4(6) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C27 C26 C25 118.8(7) . . ?
C27 C26 C30 112.4(5) . . ?
C25 C26 C30 128.1(5) . . ?
C26 C27 C28 126.7(6) . . ?
C26 C27 C20 109.2(5) . . ?
C28 C27 C20 123.7(5) . . ?
C27 C28 C29 117.5(7) . . ?
C27 C28 H28 121.3 . . ?
C29 C28 H28 121.3 . . ?
C28 C29 C24 116.1(7) . . ?
C28 C29 H29 121.9 . . ?
C24 C29 H29 122.0 . . ?
C19 C30 C26 99.8(5) . . ?
C19 C30 H30A 111.8 . . ?
C26 C30 H30A 111.8 . . ?
C19 C30 H30B 111.8 . . ?
C26 C30 H30B 111.8 . . ?
H30A C30 H30B 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 O1 1.970(3) . ?
Zn1 O5 1.986(4) . ?
Zn1 O9 2.008(3) . ?
Zn1 O3 2.026(4) . ?
Zn1 Zn2 2.9786(11) . ?
Zn2 O6 1.966(4) . ?
Zn2 O7 1.971(5) 2_655 ?
Zn2 O2 1.996(3) . ?
Zn2 O9 2.050(5) . ?
Zn3 O9 1.993(4) . ?
Zn3 O9 1.993(4) 2_655 ?
Zn3 O9 1.993(4) 3_665 ?
Zn3 O4 2.032(5) 3_665 ?
Zn3 O4 2.032(5) 2_655 ?
Zn3 O4 2.032(5) . ?
Zn3 Zn4 2.244(3) . ?
Zn4 O8 1.867(7) 2_655 ?
Zn4 O8 1.867(7) 3_665 ?
Zn4 O8 1.867(7) . ?
Zn4 O9 1.973(4) 2_655 ?
Zn4 O9 1.973(4) 3_665 ?
Zn4 O9 1.973(4) . ?
O1 C1 1.288(7) . ?
O2 C1 1.271(6) . ?
O3 C8 1.187(8) . ?
O4 C8 1.314(7) 3_665 ?
O5 C16 1.288(5) . ?
O6 C16 1.198(5) . ?
O7 C23 1.203(9) . ?
O8 C23 1.423(11) . ?
C1 C2 1.419(7) . ?
C2 C7 1.384(7) . ?
C2 C3 1.414(7) . ?
C3 C4 1.387(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(6) . ?
C4 C15 1.572(7) . ?
C5 C6 1.382(8) . ?
C5 C12 1.508(7) . ?
C6 C7 1.326(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.515(8) 28 ?
C9 C10 1.379(6) . ?
C9 C14 1.393(8) . ?
C10 C11 1.353(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.413(7) . ?
C11 C15 1.532(6) . ?
C12 C13 1.322(6) . ?
C13 C14 1.403(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.474(7) . ?
C17 C18 1.323(7) . ?
C17 C22 1.425(8) . ?
C18 C19 1.442(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(8) . ?
C19 C30 1.457(7) . ?
C20 C21 1.420(8) . ?
C20 C27 1.481(8) . ?
C21 C22 1.484(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.491(10) 34_655 ?
C24 C25 1.345(12) . ?
C24 C29 1.471(11) . ?
C25 C26 1.433(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.291(8) . ?
C26 C30 1.505(9) . ?
C27 C28 1.369(9) . ?
C28 C29 1.388(11) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
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
O8 Zn4 O8 C23 -59.9(10) 2_655 . . . ?
O8 Zn4 O8 C23 -146.6(9) 3_665 . . . ?
O9 Zn4 O8 C23 109.4(9) 2_655 . . . ?
O9 Zn4 O8 C23 19.8(9) 3_665 . . . ?
O9 Zn4 O8 C23 173.5(7) . . . . ?
Zn3 Zn4 O8 C23 76.7(10) . . . . ?
Zn2 O2 C1 O1 -23.2(9) . . . . ?
Zn2 O2 C1 C2 153.2(4) . . . . ?
Zn1 O1 C1 O2 2.8(8) . . . . ?
Zn1 O1 C1 C2 -173.4(4) . . . . ?
O2 C1 C2 C7 179.7(6) . . . . ?
O1 C1 C2 C7 -3.8(9) . . . . ?
O2 C1 C2 C3 -3.9(9) . . . . ?
O1 C1 C2 C3 172.6(5) . . . . ?
C7 C2 C3 C4 -3.0(9) . . . . ?
C1 C2 C3 C4 -179.5(6) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C2 C3 C4 C15 174.1(6) . . . . ?
C3 C4 C5 C6 2.9(10) . . . . ?
C15 C4 C5 C6 -172.3(6) . . . . ?
C3 C4 C5 C12 -177.1(6) . . . . ?
C15 C4 C5 C12 7.7(7) . . . . ?
C4 C5 C6 C7 -1.9(10) . . . . ?
C12 C5 C6 C7 178.0(7) . . . . ?
C5 C6 C7 C2 -1.4(11) . . . . ?
C3 C2 C7 C6 4.0(10) . . . . ?
C1 C2 C7 C6 -179.6(7) . . . . ?
Zn1 O3 C8 O4 16.4(10) . . . 2_655 ?
Zn1 O3 C8 C9 -162.6(4) . . . 28 ?
C14 C9 C10 C11 9.3(9) . . . . ?
C8 C9 C10 C11 -175.3(6) 34 . . . ?
C9 C10 C11 C12 -4.3(9) . . . . ?
C9 C10 C11 C15 -178.5(6) . . . . ?
C10 C11 C12 C13 -0.3(10) . . . . ?
C15 C11 C12 C13 174.6(6) . . . . ?
C10 C11 C12 C5 -175.1(6) . . . . ?
C15 C11 C12 C5 -0.2(7) . . . . ?
C6 C5 C12 C13 1.2(12) . . . . ?
C4 C5 C12 C13 -178.9(7) . . . . ?
C6 C5 C12 C11 175.3(7) . . . . ?
C4 C5 C12 C11 -4.8(7) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C5 C12 C13 C14 173.1(6) . . . . ?
C10 C9 C14 C13 -9.8(9) . . . . ?
C8 C9 C14 C13 174.9(6) 34 . . . ?
C12 C13 C14 C9 5.1(10) . . . . ?
C10 C11 C15 C4 178.8(6) . . . . ?
C12 C11 C15 C4 4.3(7) . . . . ?
C3 C4 C15 C11 177.7(6) . . . . ?
C5 C4 C15 C11 -7.1(7) . . . . ?
Zn2 O6 C16 O5 0.0(7) . . . . ?
Zn2 O6 C16 C17 -178.5(4) . . . . ?
Zn1 O5 C16 O6 -17.6(7) . . . . ?
Zn1 O5 C16 C17 160.9(3) . . . . ?
O6 C16 C17 C18 170.0(5) . . . . ?
O5 C16 C17 C18 -8.6(7) . . . . ?
O6 C16 C17 C22 -6.6(8) . . . . ?
O5 C16 C17 C22 174.8(5) . . . . ?
C22 C17 C18 C19 0.0(9) . . . . ?
C16 C17 C18 C19 -176.5(5) . . . . ?
C17 C18 C19 C20 2.8(8) . . . . ?
C17 C18 C19 C30 -178.4(6) . . . . ?
C18 C19 C20 C21 -7.6(9) . . . . ?
C30 C19 C20 C21 173.4(6) . . . . ?
C18 C19 C20 C27 -179.8(5) . . . . ?
C30 C19 C20 C27 1.3(7) . . . . ?
C19 C20 C21 C22 9.4(8) . . . . ?
C27 C20 C21 C22 178.8(5) . . . . ?
C18 C17 C22 C21 1.9(8) . . . . ?
C16 C17 C22 C21 178.6(5) . . . . ?
C20 C21 C22 C17 -6.5(8) . . . . ?
Zn2 O7 C23 O8 20.8(12) 3_665 . . . ?
Zn2 O7 C23 C24 -158.5(6) 3_665 . . 34_655 ?
Zn4 O8 C23 O7 -32.0(16) . . . . ?
Zn4 O8 C23 C24 147.3(7) . . . 34_655 ?
C29 C24 C25 C26 3.9(12) . . . . ?
C23 C24 C25 C26 171.1(7) 28_565 . . . ?
C24 C25 C26 C27 6.8(10) . . . . ?
C24 C25 C26 C30 175.9(7) . . . . ?
C25 C26 C27 C28 -10.0(10) . . . . ?
C30 C26 C27 C28 179.3(6) . . . . ?
C25 C26 C27 C20 177.7(5) . . . . ?
C30 C26 C27 C20 7.0(7) . . . . ?
C19 C20 C27 C26 -5.1(7) . . . . ?
C21 C20 C27 C26 -175.6(6) . . . . ?
C19 C20 C27 C28 -177.7(6) . . . . ?
C21 C20 C27 C28 11.8(10) . . . . ?
C26 C27 C28 C29 1.4(10) . . . . ?
C20 C27 C28 C29 172.7(6) . . . . ?
C27 C28 C29 C24 9.2(11) . . . . ?
C25 C24 C29 C28 -11.9(12) . . . . ?
C23 C24 C29 C28 178.7(7) 28_565 . . . ?
C20 C19 C30 C26 2.4(7) . . . . ?
C18 C19 C30 C26 -176.5(6) . . . . ?
C27 C26 C30 C19 -5.8(7) . . . . ?
C25 C26 C30 C19 -175.5(7) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 69 5 ' '
2 -0.004 0.498 0.002 2347 297 ' '
3 0.000 0.000 0.500 69 5 ' '
4 0.075 0.237 0.049 15 3 ' '
5 0.075 0.838 0.549 15 3 ' '
6 0.096 0.592 0.216 15 3 ' '
7 0.096 0.504 0.716 15 3 ' '
8 0.162 0.925 0.049 15 3 ' '
9 0.162 0.237 0.549 15 3 ' '
10 0.171 0.429 0.118 14 3 ' '
11 0.171 0.742 0.618 15 3 ' '
12 0.237 0.075 0.451 15 3 ' '
13 0.237 0.162 0.951 15 3 ' '
14 0.258 0.829 0.118 15 3 ' '
15 0.258 0.429 0.618 15 3 ' '
16 0.333 0.667 0.167 67 5 ' '
17 0.333 0.667 0.667 68 5 ' '
18 0.408 0.504 0.216 15 3 ' '
19 0.408 0.904 0.716 15 2 ' '
20 0.429 0.171 0.382 15 3 ' '
21 0.429 0.258 0.882 15 3 ' '
22 0.495 0.904 0.216 14 3 ' '
23 0.495 0.592 0.716 15 3 ' '
24 0.504 0.408 0.284 15 3 ' '
25 0.504 0.096 0.784 15 3 ' '
26 0.570 0.742 0.118 15 3 ' '
27 0.570 0.829 0.618 15 3 ' '
28 0.592 0.096 0.284 15 3 ' '
29 0.592 0.496 0.784 15 3 ' '
30 0.667 0.333 0.333 67 5 ' '
31 0.667 0.333 0.833 68 5 ' '
32 0.742 0.571 0.382 15 3 ' '
33 0.742 0.171 0.882 15 3 ' '
34 0.763 0.838 0.049 15 3 ' '
35 0.763 0.925 0.549 15 3 ' '
36 0.829 0.258 0.382 15 3 ' '
37 0.829 0.570 0.882 15 3 ' '
38 0.838 0.763 0.451 15 3 ' '
39 0.838 0.075 0.951 15 3 ' '
40 0.904 0.495 0.284 14 3 ' '
41 0.904 0.408 0.784 15 3 ' '
42 0.925 0.162 0.451 15 3 ' '
43 0.925 0.763 0.951 15 3 ' '
