#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:27:54 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242569.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_7242569
loop_
_publ_author_name
'Zhang, Ying-Ying'
'Hu, Mingjun'
'Shao, Zhichao'
'Huang, Chao'
'Qin, Qi'
'Mi, Liwei'
_publ_section_title
;
 Keggin-type polyoxometalate-containing metal--organic hybrids as friction
 materials for triboelectric nanogenerators
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5184
_journal_page_last               5189
_journal_paper_doi               10.1039/D1CE00332A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'O40 W12 Zn, C20 H26 N4 O4 Zn, 2(C10 H9 N2), 4(H2 O)'
_chemical_formula_sum            'C40 H52 N8 O48 W12 Zn2'
_chemical_formula_weight         3749.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2513(7)
_cell_length_b                   15.2436(5)
_cell_length_c                   24.1678(8)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.81
_cell_volume                     7511.0(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    19.019
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.316
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+216.7144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6522
_reflns_number_total             6630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00332a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242569--7242570.cif.'
_cod_database_code               7242569
_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   0.252
_shelx_estimated_absorpt_t_min   0.209
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: W85(0.95) W83(0.95) W5(0.95) W44(0.05) W46(0.05) W48(0.05)
3.a Free rotating group:
 O30(H30A,H30B), O36(H36A,H36B)
3.b Rotating group:
 O86(H86A,H86B), O45(H45A,H45B)
3.c Aromatic/amide H refined with riding coordinates:
 N49(H49), C51(H51), C53(H53), C55(H55), C56(H56), C60(H60), C64(H64),
 C68(H68), C72(H72), N76(H76), C84(H84), C59(H59), C61(H61), C63(H63), C65(H65),
  C67(H67), C69(H69), C71(H71)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
W85 W 0.64170(2) 0.69667(2) 0.36558(2) 0.01375(9) Uani 0.95 1 d . . P A 1
W21 W 0.51195(2) 0.86266(2) 0.35808(2) 0.01574(9) Uani 1 1 d . . . . .
W83 W 0.38420(2) 0.54003(2) 0.23047(2) 0.01574(9) Uani 0.95 1 d . . P A 1
W41 W 0.38592(2) 0.87420(2) 0.24408(2) 0.01527(9) Uani 1 1 d . . . . .
W81 W 0.39702(2) 0.71613(2) 0.33951(2) 0.01664(9) Uani 1 1 d . . . . .
W5 W 0.52894(2) 0.54849(2) 0.36105(2) 0.01647(9) Uani 0.95 1 d . . P A 1
Zn79 Zn 0.500000 0.70610(8) 0.250000 0.0130(3) Uani 1 2 d S T P A .
O39 O 0.5747(3) 0.7752(4) 0.3796(3) 0.0164(12) Uani 1 1 d . . . . .
O77 O 0.5608(3) 0.6349(4) 0.3025(2) 0.0158(12) Uani 1 1 d . . . . .
O19 O 0.4556(2) 0.7774(4) 0.2900(2) 0.0131(11) Uani 1 1 d . . . . .
O75 O 0.3239(3) 0.9499(4) 0.2214(3) 0.0254(14) Uani 1 1 d . . . . .
O37 O 0.4692(3) 0.6357(4) 0.3681(3) 0.0186(12) Uani 1 1 d . . . . .
O73 O 0.4571(3) 0.5135(4) 0.2914(3) 0.0224(13) Uani 1 1 d . . . . .
O24 O 0.3664(3) 0.6357(4) 0.2778(3) 0.0208(13) Uani 1 1 d . . . . .
O22 O 0.5601(3) 0.8980(4) 0.3028(2) 0.0164(12) Uani 1 1 d . . . . .
O20 O 0.6512(3) 0.7781(4) 0.3111(3) 0.0170(12) Uani 1 1 d . . . . .
O18 O 0.4387(3) 0.9343(4) 0.3089(3) 0.0199(13) Uani 1 1 d . . . . .
O16 O 0.3265(3) 0.4652(4) 0.2375(3) 0.0281(15) Uani 1 1 d . . . A 1
O14 O 0.3433(3) 0.8076(4) 0.2954(3) 0.0197(13) Uani 1 1 d . . . . .
O12 O 0.4505(3) 0.8038(4) 0.3900(3) 0.0209(13) Uani 1 1 d . . . . .
O10 O 0.5390(3) 0.9405(4) 0.4107(3) 0.0269(14) Uani 1 1 d . . . . .
O8 O 0.5187(3) 0.4705(4) 0.4095(3) 0.0307(15) Uani 1 1 d . . . A 1
O6 O 0.7061(3) 0.7225(4) 0.4242(3) 0.0262(14) Uani 1 1 d . . . A 1
O4 O 0.3461(3) 0.6904(4) 0.3818(3) 0.0277(15) Uani 1 1 d . . . . .
Zn1 Zn 0.250000 0.750000 0.500000 0.0169(3) Uani 1 2 d S . P . .
O86 O 0.2595(3) 0.8278(4) 0.5747(3) 0.0216(13) Uani 1 1 d . . . . .
H86A H 0.282408 0.846378 0.609801 0.032 Uiso 1 1 d R U . . .
H86B H 0.216378 0.816005 0.579848 0.032 Uiso 1 1 d R U . . .
O45 O 0.2206(3) 0.8599(4) 0.4452(3) 0.0243(14) Uani 1 1 d . . . . .
H45A H 0.199636 0.913212 0.452264 0.036 Uiso 1 1 d R U . . .
H45B H 0.224872 0.868480 0.406912 0.036 Uiso 1 1 d R U . . .
N3 N 0.3493(3) 0.7752(5) 0.5067(3) 0.0208(16) Uani 1 1 d . . . . .
N49 N 0.6777(4) 0.8882(6) 0.5482(4) 0.0297(19) Uani 1 1 d . . . . .
H49 H 0.718320 0.904453 0.551368 0.036 Uiso 1 1 calc R U . . .
C51 C 0.6558(4) 0.8146(7) 0.5196(4) 0.027(2) Uani 1 1 d . . . . .
H51 H 0.683857 0.780635 0.503565 0.032 Uiso 1 1 calc R U . . .
C53 C 0.5924(4) 0.7881(6) 0.5133(4) 0.025(2) Uani 1 1 d . . . . .
H53 H 0.576561 0.735214 0.493452 0.030 Uiso 1 1 calc R U . . .
C55 C 0.4357(4) 0.8810(6) 0.5204(4) 0.0213(19) Uani 1 1 d . . . . .
H55 H 0.448465 0.940954 0.522379 0.026 Uiso 1 1 calc R U . . .
C57 C 0.5516(4) 0.8389(6) 0.5362(4) 0.0179(17) Uani 1 1 d . . . . .
C54 C 0.4817(4) 0.8153(6) 0.5266(4) 0.0187(18) Uani 1 1 d . . . . .
C56 C 0.3702(4) 0.8580(6) 0.5113(4) 0.0180(17) Uani 1 1 d . . . . .
H56 H 0.338901 0.903492 0.508120 0.022 Uiso 1 1 calc R U . . .
C60 C 0.4605(4) 0.7285(6) 0.5215(4) 0.0238(19) Uani 1 1 d . . . . .
H60 H 0.490834 0.681782 0.524679 0.029 Uiso 1 1 calc R U . . .
C64 C 0.3945(4) 0.7118(6) 0.5118(4) 0.0218(19) Uani 1 1 d . . . . .
H64 H 0.380236 0.652478 0.508654 0.026 Uiso 1 1 calc R U . . .
C68 C 0.5770(4) 0.9139(6) 0.5663(4) 0.0225(19) Uani 1 1 d . . . . .
H68 H 0.550248 0.948994 0.582991 0.027 Uiso 1 1 calc R U . . .
C72 C 0.6417(4) 0.9384(6) 0.5723(4) 0.0238(19) Uani 1 1 d . . . . .
H72 H 0.659555 0.989706 0.593140 0.029 Uiso 1 1 calc R U . . .
N76 N 0.2291(4) 0.7145(5) 0.2216(4) 0.0300(19) Uani 1 1 d . . . . .
H76 H 0.272115 0.716543 0.229366 0.036 Uiso 1 1 calc R U . . .
N78 N -0.1156(3) 0.6934(5) 0.1504(3) 0.0225(16) Uani 1 1 d . . . . .
C82 C 0.0951(4) 0.7085(6) 0.1972(4) 0.0186(18) Uani 1 1 d . . . . .
C84 C -0.0168(4) 0.7802(6) 0.1755(4) 0.026(2) Uani 1 1 d . . . . .
H84 H 0.002914 0.836708 0.180933 0.031 Uiso 1 1 calc R U . . .
C59 C -0.0103(4) 0.6238(6) 0.1768(4) 0.024(2) Uani 1 1 d . . . . .
H59 H 0.013855 0.570538 0.183589 0.028 Uiso 1 1 calc R U . . .
C61 C -0.0774(4) 0.6226(6) 0.1600(4) 0.025(2) Uani 1 1 d . . . . .
H61 H -0.098308 0.566909 0.154844 0.030 Uiso 1 1 calc R U . . .
C63 C 0.1946(5) 0.7869(7) 0.2040(6) 0.043(3) Uani 1 1 d . . . . .
H63 H 0.216708 0.839548 0.199603 0.052 Uiso 1 1 calc R U . . .
C65 C 0.2007(5) 0.6390(7) 0.2278(5) 0.033(2) Uani 1 1 d . . . . .
H65 H 0.226495 0.587788 0.239712 0.039 Uiso 1 1 calc R U . . .
C67 C 0.1342(4) 0.6356(6) 0.2169(4) 0.025(2) Uani 1 1 d . . . . .
H67 H 0.114184 0.582105 0.222974 0.030 Uiso 1 1 calc R U . . .
C69 C -0.0843(5) 0.7726(6) 0.1592(4) 0.030(2) Uani 1 1 d . . . . .
H69 H -0.109993 0.824559 0.153898 0.036 Uiso 1 1 calc R U . . .
C87 C 0.0225(4) 0.7057(5) 0.1839(4) 0.0165(17) Uani 1 1 d . . . . .
C71 C 0.1275(5) 0.7869(6) 0.1920(5) 0.033(2) Uani 1 1 d . . . . .
H71 H 0.103328 0.839375 0.180251 0.039 Uiso 1 1 calc R U . . .
O26 O 0.5854(3) 0.4795(4) 0.3257(3) 0.0232(14) Uani 1 1 d . . . A 1
O28 O 0.6027(4) 0.6086(4) 0.4088(3) 0.0201(14) Uani 1 1 d . . . A 1
O30 O 0.2706(3) 0.8985(5) 0.3566(3) 0.0292(15) Uani 1 1 d G . . . .
H30A H 0.305801 0.906644 0.345812 0.044 Uiso 1 1 d G U . . .
H30B H 0.239180 0.920938 0.329032 0.044 Uiso 1 1 d G U . . .
O36 O 0.7155(3) 0.5304(4) 0.4783(3) 0.0317(16) Uani 1 1 d G . . . .
H36A H 0.727941 0.543284 0.514853 0.048 Uiso 1 1 d G U . . .
H36B H 0.682779 0.567023 0.470301 0.048 Uiso 1 1 d G U . . .
O42 O 0.6801(3) 0.6047(4) 0.3350(3) 0.0209(14) Uani 1 1 d . . . A 1
W44 W 0.5578(4) 0.4813(5) 0.2777(3) 0.0249(16) Uani 0.05 1 d . . P A 2
W46 W 0.5686(5) 0.6141(5) 0.3848(4) 0.0236(17) Uani 0.05 1 d . . P A 2
W48 W 0.3327(4) 0.6361(6) 0.1934(4) 0.0278(18) Uani 0.05 1 d . . 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'
N N 0.0061 0.0033 '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'
W W -0.8490 6.8722 '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
O39 W85 O77 85.2(2) . . ?
O39 W85 O28 83.8(3) . . ?
O20 W85 O39 86.8(2) . . ?
O20 W85 O77 90.9(2) . . ?
O20 W85 O28 162.3(3) . . ?
O20 W85 O42 94.2(3) . . ?
O6 W85 O39 99.6(3) . . ?
O6 W85 O77 166.3(3) . . ?
O6 W85 O20 102.2(3) . . ?
O6 W85 O28 94.2(3) . . ?
O6 W85 O42 99.4(3) . . ?
O28 W85 O77 73.4(3) . . ?
O42 W85 O39 160.4(3) . . ?
O42 W85 O77 75.2(2) . . ?
O42 W85 O28 89.7(3) . . ?
O39 W21 O19 88.9(2) . . ?
O39 W21 O22 85.2(2) . . ?
O39 W21 O18 159.9(2) . . ?
O39 W21 O12 93.9(2) . . ?
O22 W21 O19 86.0(2) . . ?
O22 W21 O18 85.1(2) . . ?
O18 W21 O19 72.9(2) . . ?
O12 W21 O19 74.5(2) . . ?
O12 W21 O22 160.5(2) . . ?
O12 W21 O18 89.4(2) . . ?
O10 W21 O39 103.0(3) . . ?
O10 W21 O19 166.7(2) . . ?
O10 W21 O22 100.6(3) . . ?
O10 W21 O18 96.1(3) . . ?
O10 W21 O12 98.6(3) . . ?
O73 W83 O77 91.2(2) . 2_655 ?
O73 W83 O24 87.4(3) . . ?
O73 W83 O26 94.9(3) . 2_655 ?
O73 W83 O42 162.1(3) . 2_655 ?
O24 W83 O77 86.0(2) . 2_655 ?
O24 W83 O42 84.0(3) . 2_655 ?
O16 W83 O77 164.1(3) . 2_655 ?
O16 W83 O73 103.6(3) . . ?
O16 W83 O24 100.1(3) . . ?
O16 W83 O26 98.3(3) . 2_655 ?
O16 W83 O42 93.3(3) . 2_655 ?
O26 W83 O77 74.4(2) 2_655 2_655 ?
O26 W83 O24 160.4(2) 2_655 . ?
O26 W83 O42 88.2(3) 2_655 2_655 ?
O42 W83 O77 72.6(2) 2_655 2_655 ?
O75 W41 O19 166.8(3) . . ?
O75 W41 O22 102.9(3) . 2_655 ?
O75 W41 O20 99.0(3) . 2_655 ?
O75 W41 O18 99.3(3) . . ?
O75 W41 O14 95.6(3) . . ?
O22 W41 O19 89.7(2) 2_655 . ?
O22 W41 O20 86.1(2) 2_655 2_655 ?
O22 W41 O18 95.0(2) 2_655 . ?
O22 W41 O14 159.8(2) 2_655 . ?
O20 W41 O19 85.7(2) 2_655 . ?
O20 W41 O14 83.1(2) 2_655 . ?
O18 W41 O19 75.2(2) . . ?
O18 W41 O20 160.9(2) . 2_655 ?
O18 W41 O14 89.9(2) . . ?
O14 W41 O19 72.6(2) . . ?
O37 W81 O19 87.1(2) . . ?
O37 W81 O12 87.0(2) . . ?
O24 W81 O19 88.1(2) . . ?
O24 W81 O37 86.1(2) . . ?
O24 W81 O14 90.9(3) . . ?
O24 W81 O12 161.2(2) . . ?
O14 W81 O19 74.1(2) . . ?
O14 W81 O37 161.0(2) . . ?
O14 W81 O12 90.0(2) . . ?
O12 W81 O19 74.1(2) . . ?
O4 W81 O19 167.6(3) . . ?
O4 W81 O37 102.2(3) . . ?
O4 W81 O24 100.6(3) . . ?
O4 W81 O14 96.8(3) . . ?
O4 W81 O12 97.9(3) . . ?
O37 W5 O77 88.4(2) . . ?
O37 W5 O73 83.7(2) . . ?
O37 W5 O26 158.5(3) . . ?
O37 W5 O28 93.8(3) . . ?
O73 W5 O77 85.3(2) . . ?
O8 W5 O77 168.6(3) . . ?
O8 W5 O37 102.1(3) . . ?
O8 W5 O73 100.1(3) . . ?
O8 W5 O26 97.8(3) . . ?
O8 W5 O28 99.2(3) . . ?
O26 W5 O77 72.6(2) . . ?
O26 W5 O73 84.6(3) . . ?
O28 W5 O77 75.4(2) . . ?
O28 W5 O73 160.6(3) . . ?
O28 W5 O26 91.2(3) . . ?
O77 Zn79 O77 109.4(3) . 2_655 ?
O19 Zn79 O77 109.4(2) . 2_655 ?
O19 Zn79 O77 109.7(2) . . ?
O19 Zn79 O77 109.4(2) 2_655 . ?
O19 Zn79 O77 109.7(2) 2_655 2_655 ?
O19 Zn79 O19 109.2(3) . 2_655 ?
W21 O39 W85 153.0(3) . . ?
W21 O39 W46 133.4(4) . . ?
W85 O77 W5 97.9(2) . . ?
W85 O77 W48 51.1(3) . 2_655 ?
W83 O77 W85 98.4(2) 2_655 . ?
W83 O77 W5 97.8(2) 2_655 . ?
W83 O77 W48 51.2(3) 2_655 2_655 ?
W5 O77 W48 118.2(4) . 2_655 ?
Zn79 O77 W85 118.8(3) . . ?
Zn79 O77 W83 118.7(3) . 2_655 ?
Zn79 O77 W5 120.6(3) . . ?
Zn79 O77 W44 115.3(3) . . ?
Zn79 O77 W46 128.3(4) . . ?
Zn79 O77 W48 121.2(4) . 2_655 ?
W46 O77 W44 94.8(4) . . ?
W46 O77 W48 99.2(4) . 2_655 ?
W48 O77 W44 88.6(3) 2_655 . ?
W41 O19 W21 97.5(2) . . ?
W41 O19 W81 99.2(2) . . ?
W81 O19 W21 96.8(2) . . ?
Zn79 O19 W21 119.1(2) . . ?
Zn79 O19 W41 120.2(3) . . ?
Zn79 O19 W81 119.1(3) . . ?
W81 O37 W46 146.8(4) . . ?
W5 O37 W81 154.9(3) . . ?
W83 O73 W5 151.4(3) . . ?
W44 O73 W44 73.6(4) 2_655 . ?
W81 O24 W83 149.4(3) . . ?
W81 O24 W48 139.3(4) . . ?
W41 O22 W21 152.3(3) 2_655 . ?
W85 O20 W41 149.7(3) . 2_655 ?
W85 O20 W48 55.1(3) . 2_655 ?
W41 O20 W48 136.9(4) 2_655 2_655 ?
W41 O18 W21 114.2(3) . . ?
W81 O14 W41 114.1(3) . . ?
W21 O12 W81 114.4(3) . . ?
O86 Zn1 O86 180.0 7_566 . ?
O45 Zn1 O86 91.8(2) . . ?
O45 Zn1 O86 91.8(2) 7_566 7_566 ?
O45 Zn1 O86 88.2(2) 7_566 . ?
O45 Zn1 O86 88.2(2) . 7_566 ?
O45 Zn1 O45 180.0 7_566 . ?
N3 Zn1 O86 91.1(3) . 7_566 ?
N3 Zn1 O86 91.1(3) 7_566 . ?
N3 Zn1 O86 88.9(3) 7_566 7_566 ?
N3 Zn1 O86 88.9(3) . . ?
N3 Zn1 O45 89.1(3) . 7_566 ?
N3 Zn1 O45 89.1(3) 7_566 . ?
N3 Zn1 O45 90.9(3) . . ?
N3 Zn1 O45 90.9(3) 7_566 7_566 ?
N3 Zn1 N3 180.0 . 7_566 ?
Zn1 O86 H86A 151.4 . . ?
Zn1 O86 H86B 97.9 . . ?
H86A O86 H86B 102.6 . . ?
Zn1 O45 H45A 128.6 . . ?
Zn1 O45 H45B 128.1 . . ?
H45A O45 H45B 103.3 . . ?
C56 N3 Zn1 118.9(5) . . ?
C56 N3 C64 117.4(7) . . ?
C64 N3 Zn1 123.4(6) . . ?
C51 N49 H49 118.2 . . ?
C72 N49 H49 118.2 . . ?
C72 N49 C51 123.6(8) . . ?
N49 C51 H51 120.2 . . ?
N49 C51 C53 119.5(9) . . ?
C53 C51 H51 120.2 . . ?
C51 C53 H53 120.1 . . ?
C51 C53 C57 119.7(9) . . ?
C57 C53 H53 120.1 . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.7(8) . . ?
C56 C55 H55 120.7 . . ?
C53 C57 C54 120.9(8) . . ?
C68 C57 C53 118.4(8) . . ?
C68 C57 C54 120.6(8) . . ?
C55 C54 C57 119.3(8) . . ?
C55 C54 C60 118.7(8) . . ?
C60 C54 C57 121.9(8) . . ?
N3 C56 C55 123.3(8) . . ?
N3 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C54 C60 H60 120.7 . . ?
C64 C60 C54 118.6(8) . . ?
C64 C60 H60 120.7 . . ?
N3 C64 C60 123.3(8) . . ?
N3 C64 H64 118.4 . . ?
C60 C64 H64 118.4 . . ?
C57 C68 H68 119.8 . . ?
C57 C68 C72 120.4(8) . . ?
C72 C68 H68 119.8 . . ?
N49 C72 C68 118.4(8) . . ?
N49 C72 H72 120.8 . . ?
C68 C72 H72 120.8 . . ?
C63 N76 H76 119.0 . . ?
C65 N76 H76 119.0 . . ?
C65 N76 C63 122.0(8) . . ?
C61 N78 C69 116.3(8) . . ?
C67 C82 C87 122.4(8) . . ?
C67 C82 C71 116.7(8) . . ?
C71 C82 C87 120.8(8) . . ?
C69 C84 H84 119.8 . . ?
C69 C84 C87 120.4(8) . . ?
C87 C84 H84 119.8 . . ?
C61 C59 H59 120.5 . . ?
C61 C59 C87 118.9(8) . . ?
C87 C59 H59 120.5 . . ?
N78 C61 C59 125.1(8) . . ?
N78 C61 H61 117.5 . . ?
C59 C61 H61 117.5 . . ?
N76 C63 H63 119.5 . . ?
N76 C63 C71 120.9(9) . . ?
C71 C63 H63 119.5 . . ?
N76 C65 H65 120.3 . . ?
N76 C65 C67 119.4(9) . . ?
C67 C65 H65 120.3 . . ?
C82 C67 H67 119.2 . . ?
C65 C67 C82 121.6(8) . . ?
C65 C67 H67 119.2 . . ?
N78 C69 C84 122.7(8) . . ?
N78 C69 H69 118.7 . . ?
C84 C69 H69 118.7 . . ?
C84 C87 C82 123.5(7) . . ?
C84 C87 C59 116.6(7) . . ?
C59 C87 C82 119.8(7) . . ?
C82 C71 H71 120.4 . . ?
C63 C71 C82 119.3(9) . . ?
C63 C71 H71 120.4 . . ?
W83 O26 W5 115.0(3) 2_655 . ?
W5 O28 W85 113.3(4) . . ?
H30A O30 H30B 104.8 . . ?
H36A O36 H36B 94.4 . . ?
W85 O42 W83 113.5(3) . 2_655 ?
O77 W44 W44 95.0(2) . 2_655 ?
O73 W44 O77 87.0(4) 2_655 . ?
O73 W44 O77 73.6(3) . . ?
O73 W44 O73 99.1(4) 2_655 . ?
O73 W44 W44 41.4(3) . 2_655 ?
O73 W44 W44 65.0(4) 2_655 2_655 ?
O39 W46 W48 79.3(3) . 2_655 ?
O77 W46 O39 77.3(4) . . ?
O77 W46 O37 89.2(5) . . ?
O77 W46 W48 43.5(3) . 2_655 ?
O37 W46 O39 84.1(4) . . ?
O37 W46 W48 132.2(5) . 2_655 ?
O77 W48 W46 37.3(3) 2_655 2_655 ?
O24 W48 O77 83.5(4) . 2_655 ?
O24 W48 O20 92.2(5) . 2_655 ?
O24 W48 W46 120.2(4) . 2_655 ?
O20 W48 O77 80.9(3) 2_655 2_655 ?
O20 W48 W46 86.4(3) 2_655 2_655 ?
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
W85 O39 1.962(5) . ?
W85 O77 2.165(5) . ?
W85 O20 1.861(6) . ?
W85 O6 1.715(6) . ?
W85 O28 2.017(6) . ?
W85 O42 1.875(6) . ?
W21 O39 1.853(5) . ?
W21 O19 2.173(5) . ?
W21 O22 1.973(5) . ?
W21 O18 1.996(6) . ?
W21 O12 1.917(6) . ?
W21 O10 1.715(6) . ?
W83 O77 2.149(6) 2_655 ?
W83 O73 1.856(6) . ?
W83 O24 1.955(6) . ?
W83 O16 1.719(6) . ?
W83 O26 1.899(6) 2_655 ?
W83 O42 2.030(6) 2_655 ?
W41 O19 2.162(5) . ?
W41 O75 1.720(6) . ?
W41 O22 1.862(5) 2_655 ?
W41 O20 1.989(6) 2_655 ?
W41 O18 1.887(6) . ?
W41 O14 2.007(6) . ?
W81 O19 2.167(5) . ?
W81 O37 1.933(6) . ?
W81 O24 1.899(6) . ?
W81 O14 1.923(6) . ?
W81 O12 1.945(6) . ?
W81 O4 1.730(6) . ?
W5 O77 2.175(5) . ?
W5 O37 1.878(6) . ?
W5 O73 2.000(6) . ?
W5 O8 1.726(6) . ?
W5 O26 1.963(6) . ?
W5 O28 1.899(8) . ?
Zn79 O77 1.880(5) . ?
Zn79 O77 1.880(5) 2_655 ?
Zn79 O19 1.876(5) . ?
Zn79 O19 1.876(5) 2_655 ?
O39 W46 2.464(10) . ?
O77 W44 2.413(9) . ?
O77 W46 1.973(10) . ?
O77 W48 2.239(10) 2_655 ?
O37 W46 2.062(12) . ?
O73 W44 2.309(10) . ?
O73 W44 1.683(10) 2_655 ?
O24 W48 1.962(12) . ?
O20 W48 2.197(11) 2_655 ?
Zn1 O86 2.122(6) 7_566 ?
Zn1 O86 2.122(6) . ?
Zn1 O45 2.118(6) 7_566 ?
Zn1 O45 2.118(6) . ?
Zn1 N3 2.106(7) . ?
Zn1 N3 2.106(7) 7_566 ?
O86 H86A 0.8959 . ?
O86 H86B 0.9754 . ?
O45 H45A 0.9647 . ?
O45 H45B 0.9630 . ?
N3 C56 1.332(11) . ?
N3 C64 1.343(11) . ?
N49 H49 0.8800 . ?
N49 C51 1.331(13) . ?
N49 C72 1.328(12) . ?
C51 H51 0.9500 . ?
C51 C53 1.374(13) . ?
C53 H53 0.9500 . ?
C53 C57 1.389(12) . ?
C55 H55 0.9500 . ?
C55 C54 1.377(12) . ?
C55 C56 1.391(11) . ?
C57 C54 1.482(11) . ?
C57 C68 1.381(12) . ?
C54 C60 1.392(12) . ?
C56 H56 0.9500 . ?
C60 H60 0.9500 . ?
C60 C64 1.379(12) . ?
C64 H64 0.9500 . ?
C68 H68 0.9500 . ?
C68 C72 1.390(12) . ?
C72 H72 0.9500 . ?
N76 H76 0.8800 . ?
N76 C63 1.327(14) . ?
N76 C65 1.327(13) . ?
N78 C61 1.331(11) . ?
N78 C69 1.366(12) . ?
C82 C67 1.390(12) . ?
C82 C87 1.484(11) . ?
C82 C71 1.403(12) . ?
C84 H84 0.9500 . ?
C84 C69 1.381(13) . ?
C84 C87 1.390(12) . ?
C59 H59 0.9500 . ?
C59 C61 1.367(12) . ?
C59 C87 1.417(11) . ?
C61 H61 0.9500 . ?
C63 H63 0.9500 . ?
C63 C71 1.373(14) . ?
C65 H65 0.9500 . ?
C65 C67 1.364(13) . ?
C67 H67 0.9500 . ?
C69 H69 0.9500 . ?
C71 H71 0.9500 . ?
O30 H30A 0.8677 . ?
O30 H30B 0.8688 . ?
O36 H36A 0.8690 . ?
O36 H36B 0.8704 . ?
W44 W44 2.444(16) 2_655 ?
W46 W48 3.212(13) 2_655 ?
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
O39 W85 O20 W41 -24.9(6) . . . 2_655 ?
O39 W85 O42 W83 6.9(11) . . . 2_655 ?
O77 W85 O20 W41 60.2(7) . . . 2_655 ?
O77 W85 O42 W83 4.4(3) . . . 2_655 ?
O77 W83 O73 W5 58.2(7) 2_655 . . . ?
O77 W5 O37 W81 57.2(7) . . . . ?
O77 W5 O28 W85 1.4(3) . . . . ?
O77 Zn79 O77 W85 175.9(4) 2_655 . . . ?
O77 Zn79 O77 W83 56.5(2) 2_655 . . 2_655 ?
O77 Zn79 O77 W5 -63.7(2) 2_655 . . . ?
O77 Zn79 O77 W44 11.5(2) 2_655 . . . ?
O77 Zn79 O77 W46 -108.0(5) 2_655 . . . ?
O77 Zn79 O77 W48 116.2(4) 2_655 . . 2_655 ?
O77 Zn79 O19 W21 176.3(3) 2_655 . . . ?
O77 Zn79 O19 W21 56.3(3) . . . . ?
O77 Zn79 O19 W41 176.1(3) . . . . ?
O77 Zn79 O19 W41 -63.8(3) 2_655 . . . ?
O77 Zn79 O19 W81 -61.4(3) . . . . ?
O77 Zn79 O19 W81 58.6(3) 2_655 . . . ?
O19 W21 O39 W85 62.9(7) . . . . ?
O19 W21 O39 W46 -38.3(5) . . . . ?
O19 W41 O18 W21 3.3(3) . . . . ?
O19 W81 O24 W83 65.5(7) . . . . ?
O19 W81 O24 W48 -45.9(6) . . . . ?
O19 Zn79 O77 W85 -64.0(3) . . . . ?
O19 Zn79 O77 W85 55.8(4) 2_655 . . . ?
O19 Zn79 O77 W83 -63.7(3) 2_655 . . 2_655 ?
O19 Zn79 O77 W83 176.5(3) . . . 2_655 ?
O19 Zn79 O77 W5 56.3(4) . . . . ?
O19 Zn79 O77 W5 176.1(3) 2_655 . . . ?
O19 Zn79 O77 W44 -108.7(3) 2_655 . . . ?
O19 Zn79 O77 W44 131.5(3) . . . . ?
O19 Zn79 O77 W46 12.1(5) . . . . ?
O19 Zn79 O77 W46 131.8(5) 2_655 . . . ?
O19 Zn79 O77 W48 -123.8(4) . . . 2_655 ?
O19 Zn79 O77 W48 -4.0(5) 2_655 . . 2_655 ?
O19 Zn79 O19 W21 -63.6(2) 2_655 . . . ?
O19 Zn79 O19 W41 56.2(2) 2_655 . . . ?
O19 Zn79 O19 W81 178.6(4) 2_655 . . . ?
O75 W41 O18 W21 171.0(3) . . . . ?
O37 W81 O24 W83 -21.6(7) . . . . ?
O37 W81 O24 W48 -133.1(6) . . . . ?
O37 W5 O28 W85 -86.0(3) . . . . ?
O73 W5 O37 W81 -28.2(7) . . . . ?
O73 W5 O28 W85 -4.2(10) . . . . ?
O24 W83 O73 W5 -27.8(7) . . . . ?
O22 W21 O39 W85 -23.2(7) . . . . ?
O22 W21 O39 W46 -124.4(5) . . . . ?
O22 W41 O18 W21 -85.1(3) 2_655 . . . ?
O20 W85 O42 W83 -85.4(4) . . . 2_655 ?
O20 W41 O18 W21 7.5(9) 2_655 . . . ?
O18 W21 O39 W85 38.2(12) . . . . ?
O18 W21 O39 W46 -63.0(9) . . . . ?
O16 W83 O73 W5 -127.5(7) . . . . ?
O14 W41 O18 W21 75.3(3) . . . . ?
O14 W81 O24 W83 139.6(7) . . . . ?
O14 W81 O24 W48 28.1(6) . . . . ?
O12 W21 O39 W85 137.3(7) . . . . ?
O12 W21 O39 W46 36.1(5) . . . . ?
O12 W81 O24 W83 47.0(12) . . . . ?
O12 W81 O24 W48 -64.4(10) . . . . ?
O10 W21 O39 W85 -123.0(7) . . . . ?
O10 W21 O39 W46 135.9(5) . . . . ?
O8 W5 O37 W81 -127.2(7) . . . . ?
O8 W5 O28 W85 171.1(3) . . . . ?
O6 W85 O20 W41 -124.0(6) . . . 2_655 ?
O6 W85 O42 W83 171.5(4) . . . 2_655 ?
O4 W81 O24 W83 -123.3(7) . . . . ?
O4 W81 O24 W48 125.2(6) . . . . ?
Zn1 N3 C56 C55 174.8(7) . . . . ?
Zn1 N3 C64 C60 -173.8(7) . . . . ?
N49 C51 C53 C57 0.9(14) . . . . ?
C51 N49 C72 C68 -1.4(14) . . . . ?
C51 C53 C57 C54 175.6(9) . . . . ?
C51 C53 C57 C68 -1.9(14) . . . . ?
C53 C57 C54 C55 -145.2(9) . . . . ?
C53 C57 C54 C60 32.5(13) . . . . ?
C53 C57 C68 C72 1.3(13) . . . . ?
C55 C54 C60 C64 -1.4(14) . . . . ?
C57 C54 C60 C64 -179.2(8) . . . . ?
C57 C68 C72 N49 0.4(14) . . . . ?
C54 C55 C56 N3 -1.7(14) . . . . ?
C54 C57 C68 C72 -176.2(8) . . . . ?
C54 C60 C64 N3 0.4(15) . . . . ?
C56 N3 C64 C60 0.0(14) . . . . ?
C56 C55 C54 C57 179.9(8) . . . . ?
C56 C55 C54 C60 2.0(13) . . . . ?
C64 N3 C56 C55 0.7(13) . . . . ?
C68 C57 C54 C55 32.2(13) . . . . ?
C68 C57 C54 C60 -150.1(9) . . . . ?
C72 N49 C51 C53 0.8(15) . . . . ?
N76 C63 C71 C82 -1.5(18) . . . . ?
N76 C65 C67 C82 2.6(16) . . . . ?
C61 N78 C69 C84 1.9(15) . . . . ?
C61 C59 C87 C82 -174.9(8) . . . . ?
C61 C59 C87 C84 2.7(14) . . . . ?
C63 N76 C65 C67 -1.3(16) . . . . ?
C65 N76 C63 C71 0.7(18) . . . . ?
C67 C82 C87 C84 166.5(9) . . . . ?
C67 C82 C87 C59 -16.0(13) . . . . ?
C67 C82 C71 C63 2.6(15) . . . . ?
C69 N78 C61 C59 -1.2(15) . . . . ?
C69 C84 C87 C82 175.4(9) . . . . ?
C69 C84 C87 C59 -2.1(14) . . . . ?
C87 C82 C67 C65 178.6(9) . . . . ?
C87 C82 C71 C63 -179.2(10) . . . . ?
C87 C84 C69 N78 -0.3(16) . . . . ?
C87 C59 C61 N78 -1.2(16) . . . . ?
C71 C82 C67 C65 -3.3(15) . . . . ?
C71 C82 C87 C84 -11.6(14) . . . . ?
C71 C82 C87 C59 165.9(9) . . . . ?
O26 W83 O73 W5 132.7(7) 2_655 . . . ?
O26 W5 O37 W81 29.3(12) . . . . ?
O26 W5 O28 W85 73.0(3) . . . . ?
O28 W85 O20 W41 33.2(13) . . . 2_655 ?
O28 W85 O42 W83 77.3(4) . . . 2_655 ?
O28 W5 O37 W81 132.5(7) . . . . ?
O42 W85 O20 W41 135.4(7) . . . 2_655 ?
O42 W83 O73 W5 33.3(15) 2_655 . . . ?
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 0.174 -0.043 0.088 89 31 ' '
2 0.174 0.043 0.588 89 31 ' '
3 0.826 -0.043 0.412 90 31 ' '
4 0.826 0.043 0.912 89 31 ' '
5 0.326 0.457 0.412 90 31 ' '
6 0.674 0.457 0.088 89 31 ' '
7 0.326 0.543 0.912 89 31 ' '
8 0.674 0.543 0.588 89 31 ' '
