#------------------------------------------------------------------------------
#$Date: 2021-12-17 23:56:39 +0100 (vie 17 de dic de 2021) $
#$Revision: 271507 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/94/7129413.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_7129413
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                   23.159(3)
_cell_length_b                   23.159(3)
_cell_length_c                   70.110(14)
_cell_measurement_reflns_used    28601
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.0647
_cell_measurement_theta_min      1.9628
_cell_volume                     32565(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Saturn724+ (4x4 bin mode)
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            69953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.759
_exptl_absorpt_coefficient_mu    1.799
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             12528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.1464
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1591P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3804
_refine_ls_wR_factor_ref         0.3839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5773
_reflns_number_total             6382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05893b2.cif
_cod_data_source_block           Zn8-as
_cod_original_cell_volume        32565(11)
_cod_database_code               7129413
_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.
;
_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, -x+y, -z+1/2'
'x-y, -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+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -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+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, 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+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, 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+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, 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 0.43482(6) 0.60972(7) 0.25444(2) 0.0377(17) Uani 1 1 d . . . . .
Zn2 Zn 0.49215(7) 0.72981(7) 0.27943(2) 0.0387(17) Uani 1 1 d . . . . .
Zn3 Zn 0.333333 0.666667 0.24938(6) 0.079(2) Uani 1 3 d S T P . .
Zn4 Zn 0.333333 0.666667 0.28357(6) 0.081(2) Uani 1 3 d S T P . .
C1 C 0.5575(7) 0.7349(7) 0.24389(17) 0.048(3) Uani 1 1 d . . . . .
C2 C 0.6124(6) 0.7709(6) 0.22995(17) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.6656(6) 0.8350(6) 0.23373(16) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.665530 0.856460 0.244945 0.07(5) Uiso 1 1 calc R . . . .
C4 C 0.7167(7) 0.8663(7) 0.22142(19) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.752537 0.908124 0.224312 0.04(4) Uiso 1 1 calc R . . . .
C5 C 0.7152(6) 0.8354(6) 0.20450(18) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.7625(7) 0.8548(6) 0.18838(19) 0.047(3) Uani 1 1 d . . . . .
C7 C 0.8218(7) 0.9133(7) 0.1858(2) 0.057(4) Uani 1 1 d . . . . .
H7 H 0.837359 0.946915 0.194876 0.05(4) Uiso 1 1 calc R . . . .
C8 C 0.8593(7) 0.9213(7) 0.1686(2) 0.056(4) Uani 1 1 d . . . . .
H8 H 0.899167 0.960679 0.166425 0.11(7) Uiso 1 1 calc R . . . .
C9 C 0.8360(7) 0.8709(9) 0.1557(2) 0.059(4) Uani 1 1 d . . . . .
C10 C 0.8800(10) 0.8826(14) 0.1389(2) 0.081(6) Uani 1 1 d . . . . .
C11 C 0.7746(7) 0.8105(8) 0.15869(19) 0.050(3) Uani 1 1 d . . . . .
H11 H 0.758213 0.776439 0.149687 0.006(19) Uiso 1 1 calc R . . . .
C12 C 0.7400(6) 0.8040(7) 0.17540(17) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.6723(7) 0.7461(6) 0.18117(17) 0.050(4) Uani 1 1 d . . . . .
H13A H 0.637652 0.739983 0.172247 0.03(3) Uiso 1 1 calc R . . . .
H13B H 0.673179 0.704840 0.182336 0.02(3) Uiso 1 1 calc R . . . .
C14 C 0.6634(6) 0.7708(6) 0.20039(15) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.6103(6) 0.7376(6) 0.21336(17) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.575173 0.694968 0.210853 2(4) Uiso 1 1 calc R . . . .
C16 C 0.5032(6) 0.6114(6) 0.28929(15) 0.036(3) Uani 1 1 d . . . . .
C17 C 0.5262(7) 0.5784(7) 0.30310(18) 0.048(3) Uani 1 1 d . . . . .
C18 C 0.5208(6) 0.5161(7) 0.2982(2) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.501514 0.495932 0.286671 0.04(3) Uiso 1 1 calc R . . . .
C19 C 0.5439(8) 0.4851(7) 0.3105(2) 0.059(4) Uani 1 1 d . . . . .
H19 H 0.541683 0.445256 0.307098 0.01(2) Uiso 1 1 calc R . . . .
C20 C 0.5701(7) 0.5141(6) 0.32788(18) 0.045(3) Uani 1 1 d . . . . .
C21 C 0.5955(6) 0.4943(6) 0.34392(18) 0.045(3) Uani 1 1 d . . . . .
C22 C 0.5955(7) 0.4330(7) 0.3461(2) 0.056(4) Uani 1 1 d . . . . .
H22 H 0.579609 0.400556 0.336617 0.09(6) Uiso 1 1 calc R . . . .
C23 C 0.6209(8) 0.4244(8) 0.3634(2) 0.059(4) Uani 1 1 d . . . . .
H23 H 0.619813 0.384451 0.365802 0.07(5) Uiso 1 1 calc R . . . .
C24 C 0.6475(7) 0.4750(8) 0.37692(18) 0.050(4) Uani 1 1 d . . . . .
C25 C 0.6791(11) 0.4659(15) 0.3949(2) 0.083(7) Uani 1 1 d . . . . .
C26 C 0.6460(7) 0.5341(8) 0.37456(18) 0.053(4) Uani 1 1 d . . . . .
H26 H 0.663058 0.566897 0.383924 0.05(4) Uiso 1 1 calc R . . . .
C27 C 0.6186(5) 0.5430(6) 0.35792(16) 0.039(3) Uani 1 1 d . . . . .
C28 C 0.6097(6) 0.6010(6) 0.35253(16) 0.040(3) Uani 1 1 d . . . . .
H28A H 0.652041 0.642292 0.351895 0.12(8) Uiso 1 1 calc R . . . .
H28B H 0.580250 0.606174 0.361308 0.01(2) Uiso 1 1 calc R . . . .
C29 C 0.5777(6) 0.5783(6) 0.33255(16) 0.041(3) Uani 1 1 d . . . . .
C30 C 0.5562(6) 0.6095(6) 0.31981(16) 0.039(3) Uani 1 1 d . . . . .
H30 H 0.562221 0.651444 0.322616 0.04(3) Uiso 1 1 calc R . . . .
O1 O 0.5157(4) 0.6755(5) 0.24074(12) 0.047(3) Uani 1 1 d . . . . .
O2 O 0.5571(5) 0.7698(5) 0.25842(12) 0.053(3) Uani 1 1 d . . . . .
O3 O 0.8665(5) 0.8269(8) 0.13065(16) 0.078(4) Uani 1 1 d . . . . .
O4 O 0.9207(6) 0.9339(8) 0.13386(16) 0.089(5) Uani 1 1 d . . . . .
O5 O 0.4675(4) 0.5768(5) 0.27548(12) 0.051(3) Uani 1 1 d . . . . .
O6 O 0.5196(5) 0.6716(5) 0.29321(12) 0.050(3) Uani 1 1 d . . . . .
O7 O 0.6602(7) 0.4051(8) 0.39945(16) 0.087(5) Uani 1 1 d . . . . .
O8 O 0.7185(8) 0.5143(9) 0.40345(16) 0.081(4) Uani 1 1 d . . . . .
O9 O 0.4064(5) 0.6691(6) 0.26673(11) 0.054(3) 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'
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
O8 Zn1 O1 106.3(4) 29_455 . ?
O8 Zn1 O9 128.0(6) 29_455 . ?
O1 Zn1 O9 101.0(4) . . ?
O8 Zn1 O5 108.8(5) 29_455 . ?
O1 Zn1 O5 105.2(4) . . ?
O9 Zn1 O5 105.4(4) . . ?
O8 Zn1 C25 25.5(7) 29_455 29_455 ?
O1 Zn1 C25 105.7(4) . 29_455 ?
O9 Zn1 C25 104.5(6) . 29_455 ?
O5 Zn1 C25 131.3(6) . 29_455 ?
O3 Zn2 O2 108.5(5) 34_665 . ?
O3 Zn2 O9 125.0(5) 34_665 . ?
O2 Zn2 O9 104.8(4) . . ?
O3 Zn2 O6 105.9(4) 34_665 . ?
O2 Zn2 O6 104.6(4) . . ?
O9 Zn2 O6 106.4(4) . . ?
O9 Zn3 O9 88.7(3) . 2_665 ?
O9 Zn3 O9 88.7(3) . 3_565 ?
O9 Zn3 O9 88.7(3) 2_665 3_565 ?
O9 Zn3 O7 174.5(5) . 28_565 ?
O9 Zn3 O7 86.2(4) 2_665 28_565 ?
O9 Zn3 O7 93.1(5) 3_565 28_565 ?
O9 Zn3 O7 86.2(4) . 30 ?
O9 Zn3 O7 93.1(5) 2_665 30 ?
O9 Zn3 O7 174.5(5) 3_565 30 ?
O7 Zn3 O7 92.1(5) 28_565 30 ?
O9 Zn3 O7 93.1(5) . 29_455 ?
O9 Zn3 O7 174.5(5) 2_665 29_455 ?
O9 Zn3 O7 86.2(4) 3_565 29_455 ?
O7 Zn3 O7 92.1(5) 28_565 29_455 ?
O7 Zn3 O7 92.1(5) 30 29_455 ?
O9 Zn4 O9 89.9(3) 2_665 3_565 ?
O9 Zn4 O9 89.9(3) 2_665 . ?
O9 Zn4 O9 89.9(3) 3_565 . ?
O9 Zn4 O4 94.1(6) 2_665 35_455 ?
O9 Zn4 O4 85.8(4) 3_565 35_455 ?
O9 Zn4 O4 174.1(5) . 35_455 ?
O9 Zn4 O4 85.8(4) 2_665 34_665 ?
O9 Zn4 O4 174.1(5) 3_565 34_665 ?
O9 Zn4 O4 94.1(6) . 34_665 ?
O4 Zn4 O4 90.5(5) 35_455 34_665 ?
O9 Zn4 O4 174.1(5) 2_665 36_545 ?
O9 Zn4 O4 94.1(6) 3_565 36_545 ?
O9 Zn4 O4 85.8(4) . 36_545 ?
O4 Zn4 O4 90.5(5) 35_455 36_545 ?
O4 Zn4 O4 90.5(5) 34_665 36_545 ?
O1 C1 O2 125.7(12) . . ?
O1 C1 C2 118.6(11) . . ?
O2 C1 C2 115.7(12) . . ?
C15 C2 C3 121.1(11) . . ?
C15 C2 C1 117.2(12) . . ?
C3 C2 C1 121.6(11) . . ?
C4 C3 C2 121.3(12) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.1(13) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C14 121.2(11) . . ?
C4 C5 C6 132.7(12) . . ?
C14 C5 C6 106.0(10) . . ?
C7 C6 C12 121.3(12) . . ?
C7 C6 C5 128.6(13) . . ?
C12 C6 C5 110.0(11) . . ?
C6 C7 C8 118.7(14) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 119.4(12) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C11 121.2(13) . . ?
C8 C9 C10 115.4(15) . . ?
C11 C9 C10 123.4(17) . . ?
O4 C10 O3 123.8(16) . . ?
O4 C10 C9 125(2) . . ?
O3 C10 C9 111.6(19) . . ?
C12 C11 C9 118.0(14) . . ?
C12 C11 H11 121.0 . . ?
C9 C11 H11 121.0 . . ?
C11 C12 C6 121.3(13) . . ?
C11 C12 C13 127.3(12) . . ?
C6 C12 C13 111.2(11) . . ?
C14 C13 C12 100.2(10) . . ?
C14 C13 H13A 111.7 . . ?
C12 C13 H13A 111.7 . . ?
C14 C13 H13B 111.7 . . ?
C12 C13 H13B 111.7 . . ?
H13A C13 H13B 109.5 . . ?
C15 C14 C5 119.8(11) . . ?
C15 C14 C13 127.8(11) . . ?
C5 C14 C13 112.4(10) . . ?
C2 C15 C14 117.4(11) . . ?
C2 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
O5 C16 O6 126.7(10) . . ?
O5 C16 C17 117.5(11) . . ?
O6 C16 C17 115.7(10) . . ?
C30 C17 C18 120.2(11) . . ?
C30 C17 C16 120.3(12) . . ?
C18 C17 C16 119.4(11) . . ?
C17 C18 C19 120.8(12) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.1(13) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 133.1(12) . . ?
C19 C20 C29 120.0(12) . . ?
C21 C20 C29 106.8(10) . . ?
C27 C21 C22 122.7(12) . . ?
C27 C21 C20 110.3(11) . . ?
C22 C21 C20 126.9(13) . . ?
C23 C22 C21 116.1(14) . . ?
C23 C22 H22 121.9 . . ?
C21 C22 H22 121.9 . . ?
C24 C23 C22 120.9(12) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C26 121.7(12) . . ?
C23 C24 C25 119.4(15) . . ?
C26 C24 C25 118.8(16) . . ?
O8 C25 O7 125.9(15) . . ?
O8 C25 C24 119(2) . . ?
O7 C25 C24 115(2) . . ?
O8 C25 Zn1 44.2(8) . 35 ?
O7 C25 Zn1 82.8(10) . 35 ?
C24 C25 Zn1 159.0(16) . 35 ?
C27 C26 C24 118.8(14) . . ?
C27 C26 H26 120.6 . . ?
C24 C26 H26 120.6 . . ?
C26 C27 C21 119.6(12) . . ?
C26 C27 C28 128.2(12) . . ?
C21 C27 C28 112.2(10) . . ?
C27 C28 C29 100.4(10) . . ?
C27 C28 H28A 111.7 . . ?
C29 C28 H28A 111.7 . . ?
C27 C28 H28B 111.7 . . ?
C29 C28 H28B 111.7 . . ?
H28A C28 H28B 109.5 . . ?
C30 C29 C20 119.9(11) . . ?
C30 C29 C28 129.8(11) . . ?
C20 C29 C28 110.3(10) . . ?
C17 C30 C29 119.7(11) . . ?
C17 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C1 O1 Zn1 132.9(8) . . ?
C1 O2 Zn2 122.1(9) . . ?
C10 O3 Zn2 110.7(11) . 28_665 ?
C10 O4 Zn4 155.4(16) . 28_665 ?
C16 O5 Zn1 125.6(8) . . ?
C16 O6 Zn2 127.6(8) . . ?
C25 O7 Zn3 152.2(15) . 34_655 ?
C25 O8 Zn1 110.2(13) . 35 ?
Zn2 O9 Zn1 97.1(4) . . ?
Zn2 O9 Zn4 106.4(4) . . ?
Zn1 O9 Zn4 141.9(6) . . ?
Zn2 O9 Zn3 143.4(6) . . ?
Zn1 O9 Zn3 106.0(4) . . ?
Zn4 O9 Zn3 71.5(3) . . ?
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 O8 1.931(11) 29_455 ?
Zn1 O1 1.975(9) . ?
Zn1 O9 1.994(9) . ?
Zn1 O5 1.976(8) . ?
Zn1 C25 2.60(2) 29_455 ?
Zn2 O3 1.948(11) 34_665 ?
Zn2 O2 1.975(9) . ?
Zn2 O9 1.981(10) . ?
Zn2 O6 2.003(9) . ?
Zn3 O9 2.061(9) . ?
Zn3 O9 2.061(9) 2_665 ?
Zn3 O9 2.061(9) 3_565 ?
Zn3 O7 2.095(11) 28_565 ?
Zn3 O7 2.095(11) 30 ?
Zn3 O7 2.095(11) 29_455 ?
Zn4 O9 2.040(8) 2_665 ?
Zn4 O9 2.040(8) 3_565 ?
Zn4 O9 2.040(8) . ?
Zn4 O4 2.078(11) 35_455 ?
Zn4 O4 2.078(11) 34_665 ?
Zn4 O4 2.078(11) 36_545 ?
C1 O1 1.242(17) . ?
C1 O2 1.304(16) . ?
C1 C2 1.486(17) . ?
C2 C15 1.384(17) . ?
C2 C3 1.401(18) . ?
C3 C4 1.347(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(19) . ?
C4 H4 0.9300 . ?
C5 C14 1.401(17) . ?
C5 C6 1.479(17) . ?
C6 C7 1.377(18) . ?
C6 C12 1.368(19) . ?
C7 C8 1.44(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.36(2) . ?
C8 H8 0.9300 . ?
C9 C11 1.43(2) . ?
C9 C10 1.49(2) . ?
C10 O4 1.14(3) . ?
C10 O3 1.30(3) . ?
C11 C12 1.383(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.523(18) . ?
C13 C14 1.518(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.409(16) . ?
C15 H15 0.9300 . ?
C16 O5 1.266(14) . ?
C16 O6 1.277(15) . ?
C16 C17 1.487(16) . ?
C17 C30 1.369(17) . ?
C17 C18 1.426(19) . ?
C18 C19 1.390(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.445(17) . ?
C20 C29 1.445(17) . ?
C21 C27 1.384(18) . ?
C21 C22 1.430(18) . ?
C22 C23 1.40(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9300 . ?
C24 C26 1.40(2) . ?
C24 C25 1.524(19) . ?
C25 O8 1.19(3) . ?
C25 O7 1.29(3) . ?
C26 C27 1.392(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.506(17) . ?
C28 C29 1.548(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.389(16) . ?
C30 H30 0.9300 . ?
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 C15 5.5(17) . . . . ?
O2 C1 C2 C15 -173.3(11) . . . . ?
O1 C1 C2 C3 -172.1(12) . . . . ?
O2 C1 C2 C3 9.2(17) . . . . ?
C15 C2 C3 C4 -0.5(19) . . . . ?
C1 C2 C3 C4 177.0(12) . . . . ?
C2 C3 C4 C5 2.5(19) . . . . ?
C3 C4 C5 C14 -4(2) . . . . ?
C3 C4 C5 C6 -178.8(13) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
C14 C5 C6 C7 -179.2(15) . . . . ?
C4 C5 C6 C12 175.4(14) . . . . ?
C14 C5 C6 C12 -0.3(15) . . . . ?
C12 C6 C7 C8 2(2) . . . . ?
C5 C6 C7 C8 -179.1(14) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C11 1(2) . . . . ?
C7 C8 C9 C10 -177.1(15) . . . . ?
C8 C9 C10 O4 -20(3) . . . . ?
C11 C9 C10 O4 161.7(17) . . . . ?
C8 C9 C10 O3 159.4(15) . . . . ?
C11 C9 C10 O3 -18(2) . . . . ?
C8 C9 C11 C12 -1(2) . . . . ?
C10 C9 C11 C12 176.2(15) . . . . ?
C9 C11 C12 C6 2(2) . . . . ?
C9 C11 C12 C13 176.6(14) . . . . ?
C7 C6 C12 C11 -3(2) . . . . ?
C5 C6 C12 C11 178.2(12) . . . . ?
C7 C6 C12 C13 -177.8(14) . . . . ?
C5 C6 C12 C13 3.2(16) . . . . ?
C11 C12 C13 C14 -179.1(13) . . . . ?
C6 C12 C13 C14 -4.4(15) . . . . ?
C4 C5 C14 C15 3(2) . . . . ?
C6 C5 C14 C15 179.1(12) . . . . ?
C4 C5 C14 C13 -179.1(12) . . . . ?
C6 C5 C14 C13 -2.7(15) . . . . ?
C12 C13 C14 C15 -177.7(13) . . . . ?
C12 C13 C14 C5 4.3(15) . . . . ?
C3 C2 C15 C14 -0.4(18) . . . . ?
C1 C2 C15 C14 -178.0(11) . . . . ?
C5 C14 C15 C2 -0.7(18) . . . . ?
C13 C14 C15 C2 -178.6(13) . . . . ?
O5 C16 C17 C30 -170.1(12) . . . . ?
O6 C16 C17 C30 6.9(18) . . . . ?
O5 C16 C17 C18 14.1(18) . . . . ?
O6 C16 C17 C18 -168.9(12) . . . . ?
C30 C17 C18 C19 2(2) . . . . ?
C16 C17 C18 C19 177.8(13) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C18 C19 C20 C21 177.2(15) . . . . ?
C18 C19 C20 C29 -4(2) . . . . ?
C19 C20 C21 C27 177.9(15) . . . . ?
C29 C20 C21 C27 -0.6(15) . . . . ?
C19 C20 C21 C22 -4(3) . . . . ?
C29 C20 C21 C22 177.1(13) . . . . ?
C27 C21 C22 C23 0(2) . . . . ?
C20 C21 C22 C23 -177.7(13) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C26 5(2) . . . . ?
C22 C23 C24 C25 -175.7(14) . . . . ?
C23 C24 C25 O8 157.8(15) . . . . ?
C26 C24 C25 O8 -22(2) . . . . ?
C23 C24 C25 O7 -22.1(19) . . . . ?
C26 C24 C25 O7 157.7(13) . . . . ?
C23 C24 C25 Zn1 127(4) . . . 35 ?
C26 C24 C25 Zn1 -54(4) . . . 35 ?
C23 C24 C26 C27 -2(2) . . . . ?
C25 C24 C26 C27 178.5(12) . . . . ?
C24 C26 C27 C21 -2.0(18) . . . . ?
C24 C26 C27 C28 178.0(12) . . . . ?
C22 C21 C27 C26 3.0(19) . . . . ?
C20 C21 C27 C26 -179.2(11) . . . . ?
C22 C21 C27 C28 -176.9(12) . . . . ?
C20 C21 C27 C28 0.9(15) . . . . ?
C26 C27 C28 C29 179.3(12) . . . . ?
C21 C27 C28 C29 -0.7(13) . . . . ?
C19 C20 C29 C30 2(2) . . . . ?
C21 C20 C29 C30 -178.8(12) . . . . ?
C19 C20 C29 C28 -178.6(13) . . . . ?
C21 C20 C29 C28 0.1(14) . . . . ?
C27 C28 C29 C30 179.1(13) . . . . ?
C27 C28 C29 C20 0.3(13) . . . . ?
C18 C17 C30 C29 -4(2) . . . . ?
C16 C17 C30 C29 -179.7(11) . . . . ?
C20 C29 C30 C17 1.8(19) . . . . ?
C28 C29 C30 C17 -176.9(12) . . . . ?
O2 C1 O1 Zn1 1(2) . . . . ?
C2 C1 O1 Zn1 -178.1(8) . . . . ?
O1 C1 O2 Zn2 5.6(18) . . . . ?
C2 C1 O2 Zn2 -175.8(8) . . . . ?
O4 C10 O3 Zn2 13(2) . . . 28_665 ?
C9 C10 O3 Zn2 -166.7(10) . . . 28_665 ?
O3 C10 O4 Zn4 -4(4) . . . 28_665 ?
C9 C10 O4 Zn4 175.4(19) . . . 28_665 ?
O6 C16 O5 Zn1 7.0(18) . . . . ?
C17 C16 O5 Zn1 -176.4(8) . . . . ?
O5 C16 O6 Zn2 2.0(18) . . . . ?
C17 C16 O6 Zn2 -174.7(8) . . . . ?
O8 C25 O7 Zn3 -7(3) . . . 34_655 ?
C24 C25 O7 Zn3 172.6(15) . . . 34_655 ?
Zn1 C25 O7 Zn3 3(2) 35 . . 34_655 ?
O7 C25 O8 Zn1 15(2) . . . 35 ?
C24 C25 O8 Zn1 -164.6(10) . . . 35 ?
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 30 -5 ' '
2 -0.010 0.413 0.001 12014 3395 ' '
3 0.000 0.000 0.500 30 -5 ' '
4 0.333 0.667 0.167 29 -5 ' '
5 0.333 0.667 0.667 29 -5 ' '
6 0.667 0.333 0.333 29 -5 ' '
7 0.667 0.333 0.833 29 -5 ' '
