#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:19:28 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/50/7225009.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_7225009
loop_
_publ_author_name
'Zhou, En-Long'
'Qin, Chao'
'Wang, Xin-Long'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 Assembly of two novel 3D organic--inorganic hybrids based on Keggin-type
 polyoxometalates: syntheses, crystal structures and properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6370
_journal_paper_doi               10.1039/C6CE00021E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C34 H52 N51 O89 Si2 W24 Zn12.5'
_chemical_formula_weight         7884.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-07 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.8360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.5590(16)
_cell_length_b                   27.6534(16)
_cell_length_c                   21.9738(12)
_cell_measurement_reflns_used    29585
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.622
_cell_measurement_theta_min      1.786
_cell_volume                     13857.2(14)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27843
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.999
_diffrn_reflns_theta_max         21.999
_diffrn_reflns_theta_min         1.786
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    22.070
_exptl_absorpt_correction_T_max  0.076
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.779
_exptl_crystal_description       block
_exptl_crystal_F_000             14016
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_refine_diff_density_max         2.916
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         8711
_refine_ls_number_restraints     2154
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+1798.0880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6099
_reflns_number_total             8711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00021e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7225009--7225010.cif.'
_cod_original_formula_sum        'C34 H52 N51 O89 Si2 W24 Zn12.50'
_cod_database_code               7225009
_shelx_shelxl_version_number     2014/7
_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   0.060
_shelx_estimated_absorpt_t_max   0.076
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.5000 0.28669(5) 0.5000 0.0237(4) Uani 1 2 d S T P . .
Zn2 Zn 0.90749(3) 0.32619(3) 0.80603(4) 0.0272(3) Uani 1 1 d . . . . .
Zn3 Zn 0.59303(4) 0.26646(3) 0.29596(4) 0.0278(3) Uani 1 1 d . . . . .
Zn4 Zn 0.65313(3) 0.28408(3) 0.60235(4) 0.0264(3) Uani 1 1 d . . . . .
Zn5 Zn 1.0000 0.5000 1.0000 0.0286(6) Uani 1 4 d S T P . .
Zn6 Zn 1.06543(4) 0.39080(3) 0.69161(4) 0.0324(3) Uani 1 1 d . . . . .
Zn7 Zn 0.83639(6) 0.5000 0.90786(8) 0.0434(5) Uani 1 2 d S T P . .
Zn8 Zn 1.0000 0.15329(6) 1.0000 0.0551(6) Uani 1 2 d S T P . .
Zn9 Zn 0.58160(12) 0.45879(11) 0.70848(14) 0.0811(8) Uani 0.5 1 d . U P . .
W1 W 0.91626(2) 0.43323(2) 0.54324(2) 0.03280(12) Uani 1 1 d . . . . .
W2 W 1.12095(2) 0.30545(2) 0.97462(2) 0.03175(11) Uani 1 1 d . . . . .
W3 W 0.79282(2) 0.37190(2) 0.49545(2) 0.03300(12) Uani 1 1 d . . . . .
W4 W 1.24074(2) 0.16373(2) 0.87704(2) 0.03512(12) Uani 1 1 d . . . . .
W5 W 1.11175(2) 0.21916(2) 0.85044(2) 0.03503(12) Uani 1 1 d . . . . .
W6 W 0.80841(2) 0.56682(2) 0.37363(2) 0.03796(13) Uani 1 1 d . . . . .
W7 W 0.90048(2) 0.5000 0.67797(2) 0.03684(18) Uani 1 2 d S T P . .
W8 W 0.67151(2) 0.5000 0.32048(3) 0.03805(19) Uani 1 2 d S T P . .
W9 W 0.65615(2) 0.43911(2) 0.44258(2) 0.03801(13) Uani 1 1 d . . . . .
W10 W 0.77677(2) 0.43923(2) 0.62936(2) 0.03776(12) Uani 1 1 d . . . . .
W11 W 1.30291(2) 0.27874(2) 0.88598(2) 0.04272(13) Uani 1 1 d . . . . .
W12 W 1.17525(2) 0.33326(2) 0.86270(2) 0.04447(14) Uani 1 1 d . . . . .
W13 W 1.31200(2) 0.36407(2) 1.01072(2) 0.05504(16) Uani 1 1 d . . . . .
Si1 Si 1.2500 0.2500 1.0000 0.0181(9) Uani 1 2 d S . P . .
Si2 Si 0.78963(12) 0.5000 0.49755(15) 0.0239(10) Uani 1 2 d S T P . .
C1 C 0.6379(3) 0.2802(3) 0.4530(4) 0.0310(12) Uani 1 1 d . U . . .
H1A H 0.6772 0.2775 0.4665 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5447(3) 0.2875(3) 0.3905(3) 0.0302(10) Uani 1 1 d . U . . .
H2A H 0.5068 0.2900 0.3519 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9805(3) 0.3740(3) 0.7504(4) 0.0388(10) Uani 1 1 d . U . . .
H3A H 0.9834 0.4047 0.7692 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7764(3) 0.3053(3) 0.7140(4) 0.0336(12) Uani 1 1 d . U . . .
H4A H 0.7650 0.3254 0.7387 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7736(3) 0.2539(3) 0.6394(4) 0.0354(11) Uani 1 1 d . U . . .
H5A H 0.7605 0.2323 0.6018 0.042 Uiso 1 1 calc R U . . .
C6 C 0.9880(3) 0.3142(3) 0.6973(4) 0.0405(10) Uani 1 1 d . U . . .
H6A H 0.9990 0.2942 0.6721 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6282(4) 0.3791(3) 0.6541(4) 0.0463(11) Uani 1 1 d . U . . .
H7A H 0.6669 0.3888 0.6838 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5362(4) 0.3777(3) 0.5963(4) 0.0467(11) Uani 1 1 d . U . . .
H8A H 0.4972 0.3866 0.5775 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9603(3) 0.2455(3) 0.9145(4) 0.0424(11) Uani 1 1 d . U . . .
H9A H 0.9627 0.2634 0.9518 0.051 Uiso 1 1 calc R U . . .
C10 C 0.9571(3) 0.4057(3) 0.9117(4) 0.0393(12) Uani 1 1 d . U . . .
H10A H 0.9956 0.3962 0.9281 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8634(3) 0.4083(3) 0.8571(4) 0.0407(10) Uani 1 1 d . U . . .
H11A H 0.8241 0.4004 0.8274 0.049 Uiso 1 1 calc R U . . .
C12 C 0.9644(3) 0.1901(3) 0.8542(4) 0.0439(10) Uani 1 1 d . U . . .
H12A H 0.9703 0.1598 0.8406 0.053 Uiso 1 1 calc R U . . .
C13 C 1.0678(5) 0.5000 0.6723(6) 0.0389(12) Uani 1 2 d S TU P A .
H13A H 1.0550 0.5000 0.6241 0.047 Uiso 1 2 calc R U P . .
C15 C 0.4641(3) 0.1871(3) 0.4128(4) 0.0323(10) Uani 1 1 d . U . . .
H15A H 0.5030 0.1769 0.4363 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3741(3) 0.1905(3) 0.3414(4) 0.0338(12) Uani 1 1 d . U . . .
H16A H 0.3362 0.1836 0.3048 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7317(3) 0.5175(3) 0.7665(3) 0.0501(11) Uani 0.5 1 d G U P . .
H17A H 0.7547 0.5320 0.7491 0.060 Uiso 0.5 1 d R U P . .
N18 N 0.7538(4) 0.5000(4) 0.8316(4) 0.0489(9) Uani 1 2 d G TU P . .
C18 C 0.7097(5) 0.4772(5) 0.8339(7) 0.0531(12) Uani 0.5 1 d G U P . .
H22A H 0.7127 0.4608 0.8734 0.064 Uiso 0.5 1 d R U P . .
N16 N 0.6604(5) 0.4844(4) 0.7718(7) 0.0513(10) Uani 0.5 1 d G U P . .
N17 N 0.6740(3) 0.5064(4) 0.7302(5) 0.0529(10) Uani 0.5 1 d G U P . .
N1 N 0.6174(3) 0.2825(2) 0.4977(3) 0.0333(9) Uani 1 1 d . U . . .
N2 N 0.5568(2) 0.2888(2) 0.4564(3) 0.0328(9) Uani 1 1 d . U . . .
N3 N 0.5910(2) 0.2823(2) 0.3836(3) 0.0275(11) Uani 1 1 d . U . . .
N4 N 0.8305(2) 0.2992(2) 0.7306(3) 0.0341(8) Uani 1 1 d . U . . .
N5 N 0.7383(2) 0.2788(2) 0.6557(3) 0.0321(10) Uani 1 1 d . U . . .
N6 N 0.8302(3) 0.2648(2) 0.6850(3) 0.0349(9) Uani 1 1 d . U . . .
N7 N 0.6136(3) 0.3406(2) 0.6158(3) 0.0363(9) Uani 1 1 d . U . . .
N8 N 0.5526(2) 0.3401(2) 0.5783(3) 0.0339(10) Uani 1 1 d . U . . .
N9 N 0.5826(3) 0.4036(3) 0.6466(4) 0.0528(9) Uani 1 1 d . U . . .
N10 N 0.8811(3) 0.4464(2) 0.8981(3) 0.0396(10) Uani 1 1 d . U . . .
N11 N 0.9417(3) 0.4443(2) 0.9322(3) 0.0397(12) Uani 1 1 d . U . . .
N12 N 0.9083(3) 0.3812(2) 0.8622(3) 0.0351(9) Uani 1 1 d . U . . .
N13 N 0.9407(3) 0.2630(2) 0.8505(3) 0.0366(8) Uani 1 1 d . U . . .
N14 N 0.9445(3) 0.2263(2) 0.8110(3) 0.0377(8) Uani 1 1 d . U . . .
N15 N 0.9761(3) 0.1993(3) 0.9199(3) 0.0429(11) Uani 1 1 d . U . . .
N19 N 0.9497(3) 0.3392(2) 0.7557(3) 0.0374(8) Uani 1 1 d . U . . .
N20 N 0.9526(3) 0.3003(2) 0.7188(3) 0.0361(9) Uani 1 1 d . U . . .
N21 N 1.0076(3) 0.3612(2) 0.7152(3) 0.0386(7) Uani 1 1 d . U . . .
N22 N 0.3874(2) 0.2295(2) 0.3813(3) 0.0313(11) Uani 1 1 d . U . . .
N23 N 0.4473(2) 0.2276(2) 0.4301(3) 0.0323(10) Uani 1 1 d . U . . .
N24 N 0.4205(2) 0.1618(2) 0.3585(3) 0.0317(11) Uani 1 1 d . U . . .
N25 N 1.0784(3) 0.4598(2) 0.7117(3) 0.0387(9) Uani 1 1 d . U . . .
O1 O 0.8171(2) 0.54784(19) 0.4839(2) 0.0352(10) Uani 1 1 d . U . . .
O2 O 0.7196(3) 0.5000 0.4463(4) 0.0391(10) Uani 1 2 d S TU P . .
O3 O 0.8059(3) 0.5000 0.5791(4) 0.0362(10) Uani 1 2 d S TU P . .
O4 O 1.2382(3) 0.1236(2) 0.8175(3) 0.056(2) Uani 1 1 d . U . . .
O5 O 1.1395(2) 0.3734(2) 0.7959(3) 0.0459(9) Uani 1 1 d . U . . .
O6 O 0.7606(2) 0.4032(2) 0.6783(3) 0.0468(17) Uani 1 1 d . U . . .
O7 O 0.9865(2) 0.4115(2) 0.5804(3) 0.0384(9) Uani 1 1 d . U . . .
O8 O 0.9154(2) 0.4537(2) 0.6251(3) 0.0398(8) Uani 1 1 d . U . . .
O9 O 1.3269(2) 0.2917(2) 0.8305(3) 0.055(2) Uani 1 1 d . U . . .
O10 O 0.8571(2) 0.4517(2) 0.6948(3) 0.0395(8) Uani 1 1 d . U . . .
O11 O 0.8756(2) 0.3752(2) 0.5411(3) 0.0411(8) Uani 1 1 d . U . . .
O12 O 1.2576(5) 0.2942(5) 0.9529(6) 0.0533(9) Uani 0.5 1 d . U P . .
O13 O 0.6338(2) 0.4514(2) 0.3465(3) 0.0462(10) Uani 1 1 d . U . . .
O14 O 0.7030(2) 0.4432(2) 0.5434(3) 0.0397(9) Uani 1 1 d . U . . .
O15 O 0.7988(2) 0.3955(2) 0.5806(3) 0.0392(9) Uani 1 1 d . U . . .
O16 O 1.1844(5) 0.2678(4) 0.9430(6) 0.0514(8) Uani 0.5 1 d . U P . .
O17 O 1.2189(5) 0.2742(4) 1.0372(6) 0.0515(9) Uani 0.5 1 d . U P . .
O18 O 0.7591(3) 0.5000 0.6564(4) 0.0404(10) Uani 1 2 d S TU P . .
O19 O 0.7154(2) 0.3962(2) 0.4495(3) 0.0414(9) Uani 1 1 d . U . . .
O20 O 0.8245(3) 0.5000 0.3705(4) 0.0399(11) Uani 1 2 d S TU P . .
O21 O 0.7902(2) 0.3739(2) 0.4071(3) 0.0415(10) Uani 1 1 d . U . . .
O22 O 1.1353(3) 0.3409(2) 0.9176(3) 0.0550(8) Uani 1 1 d . U . . .
O23 O 1.2121(5) 0.2080(4) 0.9435(6) 0.0522(9) Uani 0.5 1 d . U P . .
O24 O 0.7817(2) 0.31156(19) 0.4982(3) 0.0424(18) Uani 1 1 d . U . . .
O25 O 0.7294(2) 0.5476(2) 0.3340(3) 0.0398(11) Uani 1 1 d . U . . .
O26 O 1.1226(2) 0.1685(2) 0.9104(3) 0.0524(9) Uani 1 1 d . U . . .
O27 O 1.1295(2) 0.2767(2) 0.8221(3) 0.0518(7) Uani 1 1 d . U . . .
O28 O 0.6217(3) 0.5000 0.4436(4) 0.0416(12) Uani 1 2 d S TU P . .
O29 O 1.3203(3) 0.1571(2) 0.9509(3) 0.0598(13) Uani 1 1 d . U . . .
O30 O 1.0887(2) 0.2567(2) 0.9038(3) 0.0497(7) Uani 1 1 d . U . . .
O31 O 1.2644(3) 0.2199(2) 0.8471(3) 0.0602(10) Uani 1 1 d . U . . .
O32 O 0.8089(2) 0.5889(2) 0.3010(3) 0.0445(19) Uani 1 1 d . U . . .
O33 O 0.6265(3) 0.5000 0.2316(4) 0.048(3) Uani 1 2 d S TU P . .
O34 O 0.8884(2) 0.4233(2) 0.4451(3) 0.0405(10) Uani 1 1 d . U . . .
O35 O 1.0603(2) 0.3322(2) 0.9640(3) 0.0539(18) Uani 1 1 d . U . . .
O36 O 1.1340(3) 0.2569(2) 1.0419(3) 0.0549(11) Uani 1 1 d . U . . .
O37 O 1.0458(2) 0.2062(2) 0.7791(3) 0.0531(18) Uani 1 1 d . U . . .
O38 O 1.1656(2) 0.1888(2) 0.8306(3) 0.0535(9) Uani 1 1 d . U . . .
O39 O 1.2310(3) 0.3063(2) 0.8414(3) 0.0608(9) Uani 1 1 d . U . . .
O40 O 1.3318(3) 0.3317(2) 0.9476(3) 0.0668(11) Uani 1 1 d . U . . .
O41 O 1.3424(3) 0.4190(2) 1.0154(3) 0.062(2) Uani 1 1 d . U . . .
O42 O 1.2791(3) 0.3752(2) 1.0687(3) 0.0573(11) Uani 1 1 d . U . . .
O43 O 1.2367(3) 0.3711(2) 0.9361(3) 0.0575(9) Uani 1 1 d . U . . .
O44 O 0.9267(3) 0.5000 0.5310(4) 0.0403(10) Uani 1 2 d S TU P . .
O45 O 0.6009(2) 0.3993(2) 0.4288(3) 0.0470(17) Uani 1 1 d . U . . .
O46 O 0.9650(4) 0.5000 0.7576(4) 0.050(2) Uani 1 2 d S TU P . .
O1W O 1.0601(5) 0.1139(5) 1.0104(6) 0.058(3) Uani 0.5 1 d . U P . .
O2W O 0.9578(4) 0.5000 1.0642(4) 0.056(3) Uani 1 2 d S TU P . .
O3W O 0.5795(3) 0.5000 0.6284(4) 0.0441(10) Uani 1 2 d S TU P . .
O5W O 0.5508(7) 0.4335(6) 0.7631(8) 0.093(4) Uani 0.5 1 d . U P . .
O6W O 0.6290(3) 0.3394(2) 0.3062(3) 0.072(2) Uani 1 1 d . U . . .
O8W O 0.6605(3) 0.3795(3) 0.2184(4) 0.080(2) Uani 1 1 d . U . . .
C14 C 1.0972(3) 0.4751(3) 0.7779(4) 0.0434(9) Uani 0.5 1 d . U P A 1
H14A H 1.1084 0.4556 0.8172 0.052 Uiso 1 1 d R U . A 1
N26 N 1.0972(3) 0.4751(3) 0.7779(4) 0.0434(9) Uani 0.5 1 d . U P A 2
O7W O 0.5265(4) 0.5000 0.6483(5) 0.0619(12) Uani 1 2 d S TU P . .
C19 C 0.8143(4) 0.5427(4) 1.0123(5) 0.0664(15) Uani 1 1 d . U . . .
H19A H 0.8216 0.5743 1.0045 0.080 Uiso 1 1 calc R U . . .
N27 N 0.8238(5) 0.5000 0.9874(6) 0.0588(12) Uani 1 2 d S TU P . .
N28 N 0.7875(4) 0.5237(3) 1.0577(4) 0.0760(17) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N8 Zn1 N8 93.3(3) 2_656 .
N8 Zn1 N2 86.6(3) 2_656 .
N8 Zn1 N2 91.2(3) . .
N8 Zn1 N2 91.2(3) 2_656 2_656
N8 Zn1 N2 86.6(3) . 2_656
N2 Zn1 N2 176.9(4) . 2_656
N8 Zn1 N23 91.8(2) 2_656 .
N8 Zn1 N23 173.6(3) . .
N2 Zn1 N23 92.9(3) . .
N2 Zn1 N23 89.5(3) 2_656 .
N8 Zn1 N23 173.6(3) 2_656 2_656
N8 Zn1 N23 91.8(2) . 2_656
N2 Zn1 N23 89.4(3) . 2_656
N2 Zn1 N23 92.9(3) 2_656 2_656
N23 Zn1 N23 83.4(3) . 2_656
N12 Zn2 N19 112.8(3) . .
N12 Zn2 N13 121.3(3) . .
N19 Zn2 N13 101.6(3) . .
N12 Zn2 N4 119.3(3) . .
N19 Zn2 N4 103.7(3) . .
N13 Zn2 N4 95.0(2) . .
N3 Zn3 N14 148.1(3) . 7_656
N3 Zn3 N6 114.2(2) . 7_656
N14 Zn3 N6 97.1(3) 7_656 7_656
N3 Zn3 N20 92.5(3) . 7_656
N14 Zn3 N20 90.3(3) 7_656 7_656
N6 Zn3 N20 95.3(3) 7_656 7_656
N3 Zn3 O6W 85.7(3) . .
N14 Zn3 O6W 87.6(3) 7_656 .
N6 Zn3 O6W 91.8(3) 7_656 .
N20 Zn3 O6W 172.7(3) 7_656 .
N5 Zn4 N7 120.5(3) . .
N5 Zn4 N1 114.4(3) . .
N7 Zn4 N1 102.3(3) . .
N5 Zn4 N22 113.8(3) . 2_656
N7 Zn4 N22 101.1(3) . 2_656
N1 Zn4 N22 102.2(3) . 2_656
N11 Zn5 N11 88.5(3) 5_767 6_565
N11 Zn5 N11 91.5(3) 5_767 2_757
N11 Zn5 N11 180.0 6_565 2_757
N11 Zn5 N11 180.0(3) 5_767 .
N11 Zn5 N11 91.5(3) 6_565 .
N11 Zn5 N11 88.5(3) 2_757 .
N11 Zn5 O2W 91.2(3) 5_767 5_767
N11 Zn5 O2W 88.8(3) 6_565 5_767
N11 Zn5 O2W 91.2(3) 2_757 5_767
N11 Zn5 O2W 88.8(3) . 5_767
N11 Zn5 O2W 88.8(3) 5_767 .
N11 Zn5 O2W 91.2(3) 6_565 .
N11 Zn5 O2W 88.8(3) 2_757 .
N11 Zn5 O2W 91.2(3) . .
O2W Zn5 O2W 180.0(3) 5_767 .
N25 Zn6 N24 141.8(3) . 7_656
N25 Zn6 N21 114.0(3) . .
N24 Zn6 N21 103.3(3) 7_656 .
N25 Zn6 O5 91.1(2) . .
N24 Zn6 O5 95.6(2) 7_656 .
N21 Zn6 O5 92.1(2) . .
N25 Zn6 O7 87.5(2) . .
N24 Zn6 O7 85.5(2) 7_656 .
N21 Zn6 O7 88.6(2) . .
O5 Zn6 O7 178.5(2) . .
N27 Zn7 N18 97.8(4) . .
N27 Zn7 N10 119.2(3) . .
N18 Zn7 N10 112.2(4) . .
N27 Zn7 N10 119.2(3) . 6_565
N18 Zn7 N10 112.2(4) . 6_565
N10 Zn7 N10 97.0(5) . 6_565
O1W Zn8 O1W 107.8(8) 2_757 .
O1W Zn8 N15 110.4(5) 2_757 2_757
O1W Zn8 N15 113.7(4) . 2_757
O1W Zn8 N15 113.7(4) 2_757 .
O1W Zn8 N15 110.4(5) . .
N15 Zn8 N15 100.7(4) 2_757 .
O7W Zn9 O5W 104.3(6) . .
O7W Zn9 N16 117.8(4) . .
O5W Zn9 N16 109.5(6) . .
O7W Zn9 N9 105.5(3) . .
O5W Zn9 N9 107.5(6) . .
N16 Zn9 N9 111.6(5) . .
O7W Zn9 O3W 50.8(5) . .
O5W Zn9 O3W 155.0(5) . .
N16 Zn9 O3W 87.6(4) . .
N9 Zn9 O3W 81.4(3) . .
O7W Zn9 Zn9 50.48(18) . 6_565
O5W Zn9 Zn9 111.6(5) . 6_565
N16 Zn9 Zn9 68.8(4) . 6_565
N9 Zn9 Zn9 138.0(3) . 6_565
O3W Zn9 Zn9 56.66(17) . 6_565
O7W Zn9 N16 98.7(3) . 6_565
O5W Zn9 N16 113.8(5) . 6_565
N16 Zn9 N16 19.6(6) . 6_565
N9 Zn9 N16 124.5(4) . 6_565
O3W Zn9 N16 76.6(3) . 6_565
Zn9 Zn9 N16 49.2(3) 6_565 6_565
O7W Zn9 N17 104.6(4) . 6_565
O5W Zn9 N17 137.4(5) . 6_565
N16 Zn9 N17 28.2(2) . 6_565
N9 Zn9 N17 94.0(4) . 6_565
O3W Zn9 N17 62.4(3) . 6_565
Zn9 Zn9 N17 66.8(3) 6_565 6_565
N16 Zn9 N17 31.0(2) 6_565 6_565
O7 W1 O8 101.1(2) . .
O7 W1 O44 101.8(3) . .
O8 W1 O44 85.3(3) . .
O7 W1 O34 100.7(3) . .
O8 W1 O34 158.2(2) . .
O44 W1 O34 88.8(3) . .
O7 W1 O11 100.4(2) . .
O8 W1 O11 89.6(3) . .
O44 W1 O11 157.8(3) . .
O34 W1 O11 88.0(2) . .
O7 W1 O1 171.7(2) . 6_565
O8 W1 O1 84.5(2) . 6_565
O44 W1 O1 84.7(3) . 6_565
O34 W1 O1 74.1(2) . 6_565
O11 W1 O1 73.4(2) . 6_565
O35 W2 O22 101.3(3) . .
O35 W2 O29 100.8(3) . 7_757
O22 W2 O29 85.9(3) . 7_757
O35 W2 O36 101.5(3) . .
O22 W2 O36 157.1(3) . .
O29 W2 O36 88.5(3) 7_757 .
O35 W2 O30 101.6(3) . .
O22 W2 O30 89.0(3) . .
O29 W2 O30 157.6(3) 7_757 .
O36 W2 O30 87.8(3) . .
O35 W2 O16 158.5(3) . .
O22 W2 O16 66.1(4) . .
O29 W2 O16 95.7(3) 7_757 .
O36 W2 O16 92.5(4) . .
O30 W2 O16 62.4(3) . .
O35 W2 O17 157.3(4) . .
O22 W2 O17 92.4(4) . .
O29 W2 O17 61.9(4) 7_757 .
O36 W2 O17 65.5(4) . .
O30 W2 O17 96.6(3) . .
O16 W2 O17 44.2(4) . .
O24 W3 O19 101.9(3) . .
O24 W3 O11 101.8(2) . .
O19 W3 O11 156.3(2) . .
O24 W3 O21 98.6(3) . .
O19 W3 O21 89.0(3) . .
O11 W3 O21 87.9(2) . .
O24 W3 O15 103.2(3) . .
O19 W3 O15 85.6(2) . .
O11 W3 O15 88.5(2) . .
O21 W3 O15 158.2(2) . .
O24 W3 O1 171.1(3) . 6_565
O19 W3 O1 83.7(2) . 6_565
O11 W3 O1 72.8(2) . 6_565
O21 W3 O1 74.4(2) . 6_565
O15 W3 O1 84.0(2) . 6_565
O4 W4 O38 102.5(3) . .
O4 W4 O42 101.7(3) . 7_757
O38 W4 O42 89.5(3) . 7_757
O4 W4 O29 100.6(3) . .
O38 W4 O29 156.9(3) . .
O42 W4 O29 87.3(3) 7_757 .
O4 W4 O31 99.1(3) . .
O38 W4 O31 87.5(3) . .
O42 W4 O31 159.2(3) 7_757 .
O29 W4 O31 87.4(3) . .
O4 W4 O23 160.1(4) . .
O38 W4 O23 62.5(3) . .
O42 W4 O23 67.1(4) 7_757 .
O29 W4 O23 95.3(3) . .
O31 W4 O23 93.4(4) . .
O4 W4 O17 156.5(4) . 7_757
O38 W4 O17 95.0(3) . 7_757
O42 W4 O17 94.0(4) 7_757 7_757
O29 W4 O17 62.4(3) . 7_757
O31 W4 O17 65.8(4) . 7_757
O23 W4 O17 43.4(5) . 7_757
O37 W5 O26 102.2(3) . .
O37 W5 O27 101.0(3) . .
O26 W5 O27 156.8(2) . .
O37 W5 O30 100.5(3) . .
O26 W5 O30 87.5(3) . .
O27 W5 O30 87.5(3) . .
O37 W5 O38 103.8(3) . .
O26 W5 O38 88.1(3) . .
O27 W5 O38 87.2(3) . .
O30 W5 O38 155.7(2) . .
O37 W5 O16 156.6(4) . .
O26 W5 O16 93.3(3) . .
O27 W5 O16 64.4(3) . .
O30 W5 O16 62.4(4) . .
O38 W5 O16 94.0(4) . .
O37 W5 O23 159.0(4) . .
O26 W5 O23 66.1(4) . .
O27 W5 O23 91.9(4) . .
O30 W5 O23 96.5(4) . .
O38 W5 O23 60.0(4) . .
O16 W5 O23 44.4(4) . .
O32 W6 O25 102.0(2) . .
O32 W6 O34 100.3(3) . 6_565
O25 W6 O34 157.7(3) . 6_565
O32 W6 O20 101.7(3) . .
O25 W6 O20 85.8(3) . .
O34 W6 O20 89.6(3) 6_565 .
O32 W6 O21 100.0(3) . 6_565
O25 W6 O21 88.8(2) . 6_565
O34 W6 O21 87.5(2) 6_565 6_565
O20 W6 O21 158.3(3) . 6_565
O32 W6 O1 170.5(2) . .
O25 W6 O1 85.0(2) . .
O34 W6 O1 72.9(2) 6_565 .
O20 W6 O1 85.2(3) . .
O21 W6 O1 73.4(2) 6_565 .
O46 W7 O8 102.3(3) . .
O46 W7 O8 102.3(3) . 6_565
O8 W7 O8 84.6(4) . 6_565
O46 W7 O10 100.8(3) . 6_565
O8 W7 O10 156.84(18) . 6_565
O8 W7 O10 89.0(3) 6_565 6_565
O46 W7 O10 100.8(3) . .
O8 W7 O10 89.0(3) . .
O8 W7 O10 156.85(18) 6_565 .
O10 W7 O10 88.2(4) 6_565 .
O46 W7 O3 171.7(4) . .
O8 W7 O3 83.8(2) . .
O8 W7 O3 83.8(2) 6_565 .
O10 W7 O3 73.3(2) 6_565 .
O10 W7 O3 73.3(2) . .
O33 W8 O25 102.4(3) . 6_565
O33 W8 O25 102.4(3) . .
O25 W8 O25 86.2(3) 6_565 .
O33 W8 O13 100.1(3) . 6_565
O25 W8 O13 157.5(2) 6_565 6_565
O25 W8 O13 88.4(3) . 6_565
O33 W8 O13 100.1(3) . .
O25 W8 O13 88.4(3) 6_565 .
O25 W8 O13 157.5(2) . .
O13 W8 O13 88.3(4) 6_565 .
O33 W8 O2 170.0(4) . .
O25 W8 O2 84.9(2) 6_565 .
O25 W8 O2 84.9(2) . .
O13 W8 O2 72.9(2) 6_565 .
O13 W8 O2 72.9(2) . .
O45 W9 O13 99.5(3) . .
O45 W9 O14 103.3(3) . .
O13 W9 O14 157.1(3) . .
O45 W9 O19 102.0(3) . .
O13 W9 O19 88.5(3) . .
O14 W9 O19 85.7(2) . .
O45 W9 O28 101.1(3) . .
O13 W9 O28 88.7(3) . .
O14 W9 O28 88.0(3) . .
O19 W9 O28 156.8(3) . .
O45 W9 O2 171.0(2) . .
O13 W9 O2 73.9(2) . .
O14 W9 O2 83.5(3) . .
O19 W9 O2 84.0(2) . .
O28 W9 O2 73.1(3) . .
O6 W10 O15 103.7(3) . .
O6 W10 O10 100.4(2) . .
O15 W10 O10 89.5(2) . .
O6 W10 O14 101.5(3) . .
O15 W10 O14 86.2(2) . .
O10 W10 O14 158.0(3) . .
O6 W10 O18 98.0(3) . .
O15 W10 O18 158.3(3) . .
O10 W10 O18 87.9(3) . .
O14 W10 O18 88.1(3) . .
O6 W10 O3 169.0(2) . .
O15 W10 O3 85.4(2) . .
O10 W10 O3 73.2(2) . .
O14 W10 O3 84.9(2) . .
O18 W10 O3 73.2(3) . .
O9 W11 O39 101.8(3) . .
O9 W11 O40 101.0(3) . .
O39 W11 O40 89.4(3) . .
O9 W11 O31 100.1(3) . .
O39 W11 O31 86.6(3) . .
O40 W11 O31 158.9(4) . .
O9 W11 O36 102.5(3) . 7_757
O39 W11 O36 155.6(4) . 7_757
O40 W11 O36 86.7(3) . 7_757
O31 W11 O36 88.4(2) . 7_757
O9 W11 O12 156.3(4) . .
O39 W11 O12 61.9(3) . .
O40 W11 O12 63.9(4) . .
O31 W11 O12 96.1(4) . .
O36 W11 O12 95.0(3) 7_757 .
O9 W11 O17 156.2(4) . 7_757
O39 W11 O17 93.8(4) . 7_757
O40 W11 O17 96.9(4) . 7_757
O31 W11 O17 62.7(3) . 7_757
O36 W11 O17 62.9(3) 7_757 7_757
O12 W11 O17 47.4(4) . 7_757
O5 W12 O27 101.2(2) . .
O5 W12 O43 103.3(3) . .
O27 W12 O43 155.5(2) . .
O5 W12 O39 101.7(3) . .
O27 W12 O39 87.3(3) . .
O43 W12 O39 89.2(3) . .
O5 W12 O22 102.7(3) . .
O27 W12 O22 87.8(3) . .
O43 W12 O22 85.4(3) . .
O39 W12 O22 155.5(3) . .
O5 W12 O12 155.1(4) . .
O27 W12 O12 96.5(3) . .
O43 W12 O12 60.9(3) . .
O39 W12 O12 61.5(4) . .
O22 W12 O12 95.4(4) . .
O5 W12 O16 156.1(3) . .
O27 W12 O16 62.2(3) . .
O43 W12 O16 94.0(3) . .
O39 W12 O16 94.9(4) . .
O22 W12 O16 61.8(4) . .
O12 W12 O16 48.9(4) . .
O41 W13 O43 103.1(3) . .
O41 W13 O42 100.5(3) . .
O43 W13 O42 85.2(3) . .
O41 W13 O26 100.4(3) . 7_757
O43 W13 O26 156.4(3) . 7_757
O42 W13 O26 89.1(3) . 7_757
O41 W13 O40 99.3(4) . .
O43 W13 O40 88.9(3) . .
O42 W13 O40 160.1(3) . .
O26 W13 O40 88.8(3) 7_757 .
O41 W13 O12 155.1(4) . .
O43 W13 O12 61.2(3) . .
O42 W13 O12 97.3(4) . .
O26 W13 O12 97.0(3) 7_757 .
O40 W13 O12 63.4(4) . .
O41 W13 O23 156.2(3) . 7_757
O43 W13 O23 93.3(3) . 7_757
O42 W13 O23 63.4(4) . 7_757
O26 W13 O23 63.8(3) 7_757 7_757
O40 W13 O23 98.1(4) . 7_757
O12 W13 O23 48.7(4) . 7_757
O17 Si1 O17 180.0(6) 7_757 .
O17 Si1 O16 68.2(6) 7_757 7_757
O17 Si1 O16 111.8(6) . 7_757
O17 Si1 O16 111.8(6) 7_757 .
O17 Si1 O16 68.2(6) . .
O16 Si1 O16 180.0 7_757 .
O17 Si1 O23 65.4(7) 7_757 .
O17 Si1 O23 114.6(7) . .
O16 Si1 O23 112.1(6) 7_757 .
O16 Si1 O23 67.9(6) . .
O17 Si1 O23 114.6(7) 7_757 7_757
O17 Si1 O23 65.4(7) . 7_757
O16 Si1 O23 67.9(6) 7_757 7_757
O16 Si1 O23 112.1(6) . 7_757
O23 Si1 O23 180.0 . 7_757
O17 Si1 O12 105.7(7) 7_757 7_757
O17 Si1 O12 74.3(7) . 7_757
O16 Si1 O12 73.9(6) 7_757 7_757
O16 Si1 O12 106.1(6) . 7_757
O23 Si1 O12 74.1(6) . 7_757
O23 Si1 O12 105.9(6) 7_757 7_757
O17 Si1 O12 74.3(7) 7_757 .
O17 Si1 O12 105.7(7) . .
O16 Si1 O12 106.0(6) 7_757 .
O16 Si1 O12 73.9(6) . .
O23 Si1 O12 105.9(6) . .
O23 Si1 O12 74.1(6) 7_757 .
O12 Si1 O12 180.0 7_757 .
O2 Si2 O1 110.0(2) . .
O2 Si2 O1 110.0(2) . 6_565
O1 Si2 O1 110.3(5) . 6_565
O2 Si2 O3 109.5(5) . .
O1 Si2 O3 108.5(2) . .
O1 Si2 O3 108.5(2) 6_565 .
N1 C1 N3 109.2(7) . .
N1 C1 H1A 125.4 . .
N3 C1 H1A 125.4 . .
N2 C2 N3 114.4(5) . .
N2 C2 H2A 122.8 . .
N3 C2 H2A 122.8 . .
N19 C3 N21 113.7(8) . .
N19 C3 H3A 123.2 . .
N21 C3 H3A 123.2 . .
N4 C4 N5 112.0(8) . .
N4 C4 H4A 124.0 . .
N5 C4 H4A 124.0 . .
N6 C5 N5 110.5(7) . .
N6 C5 H5A 124.7 . .
N5 C5 H5A 124.7 . .
N20 C6 N21 114.1(9) . .
N20 C6 H6A 122.9 . .
N21 C6 H6A 122.9 . .
N7 C7 N9 113.0(7) . .
N7 C7 H7A 123.5 . .
N9 C7 H7A 123.5 . .
N8 C8 N9 111.9(8) . .
N8 C8 H8A 124.1 . .
N9 C8 H8A 124.1 . .
N13 C9 N15 112.3(8) . .
N13 C9 H9A 123.8 . .
N15 C9 H9A 123.8 . .
N11 C10 N12 109.9(7) . .
N11 C10 H10A 125.0 . .
N12 C10 H10A 125.0 . .
N10 C11 N12 113.4(7) . .
N10 C11 H11A 123.3 . .
N12 C11 H11A 123.3 . .
N14 C12 N15 115.4(8) . .
N14 C12 H12A 122.3 . .
N15 C12 H12A 122.3 . .
N25 C13 N25 111.2(10) . 6_565
N25 C13 H13A 124.4 . .
N25 C13 H13A 124.4 6_565 .
N23 C15 N24 115.1(6) . .
N23 C15 H15A 122.4 . .
N24 C15 H15A 122.4 . .
N22 C16 N24 113.6(6) . .
N22 C16 H16A 123.2 . .
N24 C16 H16A 123.2 . .
C17 C17 N18 68.6(4) 6_565 .
C17 C17 N17 76.9(3) 6_565 .
N18 C17 N17 107.2 . .
C17 C17 N17 63.3(6) 6_565 6_565
N18 C17 N17 100.6(4) . 6_565
N17 C17 N17 13.6(8) . 6_565
C17 C17 C18 94.6(6) 6_565 6_565
N18 C17 C18 46.8(5) . 6_565
N17 C17 C18 76.3(2) . 6_565
N17 C17 C18 78.6(4) 6_565 6_565
C17 C17 N16 88.5(5) 6_565 6_565
N18 C17 N16 80.4(3) . 6_565
N17 C17 N16 35.9(2) . 6_565
N17 C17 N16 41.5(3) 6_565 6_565
C18 C17 N16 40.90(8) 6_565 6_565
C17 C17 H17A 114.7 6_565 .
N18 C17 H17A 124.1 . .
N17 C17 H17A 128.3 . .
N17 C17 H17A 132.1 6_565 .
C18 C17 H17A 144.1 6_565 .
N16 C17 H17A 150.3 6_565 .
C17 N18 C17 42.7(7) . 6_565
C17 N18 C18 87.5(4) . 6_565
C17 N18 C18 107.2(3) 6_565 6_565
C17 N18 C18 107.2 . .
C17 N18 C18 87.5(4) 6_565 .
C18 N18 C18 55.6(10) 6_565 .
C17 N18 Zn7 127.1(5) . .
C17 N18 Zn7 127.1(6) 6_565 .
C18 N18 Zn7 125.3(9) 6_565 .
C18 N18 Zn7 125.3(5) . .
C18 C18 N16 81.4 6_565 .
C18 C18 N18 62.2 6_565 .
N16 C18 N18 107.8 . .
C18 C18 N16 51.1(6) 6_565 6_565
N16 C18 N16 30.3(6) . 6_565
N18 C18 N16 90.2(4) . 6_565
C18 C18 C17 85.4(5) 6_565 6_565
N16 C18 C17 73.6(2) . 6_565
N18 C18 C17 45.6(3) . 6_565
N16 C18 C17 74.7(3) 6_565 6_565
C18 C18 H22A 118.6 6_565 .
N16 C18 H22A 126.0 . .
N18 C18 H22A 126.1 . .
N16 C18 H22A 134.9 6_565 .
C17 C18 H22A 149.1 6_565 .
N16 N16 N17 77.5(11) 6_565 6_565
N16 N16 N17 61.9 6_565 .
N17 N16 N17 15.6(11) 6_565 .
N16 N16 C18 98.6 6_565 .
N17 N16 C18 107.29(10) 6_565 .
N17 N16 C18 108.0 . .
N16 N16 C18 51.1(7) 6_565 6_565
N17 N16 C18 94.2(8) 6_565 6_565
N17 N16 C18 83.9(4) . 6_565
C18 N16 C18 47.4(7) . 6_565
N16 N16 Zn9 111.2(6) 6_565 .
N17 N16 Zn9 99.7(6) 6_565 .
N17 N16 Zn9 104.6(6) . .
C18 N16 Zn9 143.4(7) . .
C18 N16 Zn9 154.4(9) 6_565 .
N16 N16 C17 91.5(5) 6_565 6_565
N17 N16 C17 42.55(16) 6_565 6_565
N17 N16 C17 48.8(4) . 6_565
C18 N16 C17 65.5(2) . 6_565
C18 N16 C17 72.1(2) 6_565 6_565
Zn9 N16 C17 131.5(7) . 6_565
N16 N16 Zn9 49.2(5) 6_565 6_565
N17 N16 Zn9 86.1(9) 6_565 6_565
N17 N16 Zn9 76.0(4) . 6_565
C18 N16 Zn9 142.6(5) . 6_565
C18 N16 Zn9 98.0(9) 6_565 6_565
Zn9 N16 Zn9 61.9(4) . 6_565
C17 N16 Zn9 124.3(7) 6_565 6_565
N17 N17 N16 102.5(11) 6_565 6_565
N17 N17 N16 61.9 6_565 .
N16 N17 N16 40.6(11) 6_565 .
N17 N17 C17 103.1 6_565 .
N16 N17 C17 101.5(3) 6_565 .
N16 N17 C17 109.4 . .
N17 N17 C17 63.3(6) 6_565 6_565
N16 N17 C17 109.0(4) 6_565 6_565
N16 N17 C17 89.7(4) . 6_565
C17 N17 C17 39.8(6) . 6_565
N17 N17 Zn9 113.2(5) 6_565 6_565
N16 N17 Zn9 52.1(6) 6_565 6_565
N16 N17 Zn9 73.0(5) . 6_565
C17 N17 Zn9 138.4(5) . 6_565
C17 N17 Zn9 160.7(5) 6_565 6_565
C1 N1 N2 107.1(5) . .
C1 N1 Zn4 135.5(4) . .
N2 N1 Zn4 117.2(6) . .
C2 N2 N1 105.2(7) . .
C2 N2 Zn1 131.0(5) . .
N1 N2 Zn1 122.8(5) . .
C2 N3 C1 104.0(7) . .
C2 N3 Zn3 128.2(4) . .
C1 N3 Zn3 126.5(6) . .
C4 N4 N6 107.0(6) . .
C4 N4 Zn2 134.1(6) . .
N6 N4 Zn2 118.9(5) . .
C5 N5 C4 103.8(6) . .
C5 N5 Zn4 128.9(4) . .
C4 N5 Zn4 126.7(6) . .
C5 N6 N4 106.5(7) . .
C5 N6 Zn3 132.2(6) . 7_656
N4 N6 Zn3 120.5(4) . 7_656
C7 N7 N8 105.3(7) . .
C7 N7 Zn4 137.9(5) . .
N8 N7 Zn4 116.6(5) . .
C8 N8 N7 106.8(6) . .
C8 N8 Zn1 128.9(5) . .
N7 N8 Zn1 124.2(5) . .
C7 N9 C8 102.8(8) . .
C7 N9 Zn9 128.3(5) . .
C8 N9 Zn9 127.9(7) . .
C11 N10 N11 104.2(7) . .
C11 N10 Zn7 130.9(5) . .
N11 N10 Zn7 124.7(5) . .
C10 N11 N10 109.4(6) . .
C10 N11 Zn5 125.7(5) . .
N10 N11 Zn5 124.6(5) . .
C11 N12 C10 103.1(7) . .
C11 N12 Zn2 130.6(5) . .
C10 N12 Zn2 125.8(6) . .
C9 N13 N14 106.8(7) . .
C9 N13 Zn2 133.2(6) . .
N14 N13 Zn2 120.0(5) . .
C12 N14 N13 104.0(7) . .
C12 N14 Zn3 134.3(6) . 7_656
N13 N14 Zn3 120.4(5) . 7_656
C9 N15 C12 101.5(7) . .
C9 N15 Zn8 129.3(7) . .
C12 N15 Zn8 128.7(6) . .
C3 N19 N20 107.4(8) . .
C3 N19 Zn2 138.4(6) . .
N20 N19 Zn2 114.0(5) . .
C6 N20 N19 104.5(7) . .
C6 N20 Zn3 130.8(6) . 7_656
N19 N20 Zn3 124.7(6) . 7_656
C3 N21 C6 100.2(8) . .
C3 N21 Zn6 137.6(6) . .
C6 N21 Zn6 122.1(7) . .
C16 N22 N23 107.1(6) . .
C16 N22 Zn4 139.0(5) . 2_656
N23 N22 Zn4 113.5(5) . 2_656
C15 N23 N22 103.2(5) . .
C15 N23 Zn1 129.9(5) . .
N22 N23 Zn1 125.6(5) . .
C16 N24 C15 100.9(6) . .
C16 N24 Zn6 133.4(4) . 7_656
C15 N24 Zn6 123.4(6) . 7_656
N26 N25 C13 105.9(7) . .
C14 N25 C13 105.9(7) . .
N26 N25 Zn6 118.7(5) . .
C14 N25 Zn6 118.7(5) . .
C13 N25 Zn6 135.1(6) . .
Si2 O1 W1 124.9(3) . 6_565
Si2 O1 W3 125.2(4) . 6_565
W1 O1 W3 91.23(18) 6_565 6_565
Si2 O1 W6 123.8(3) . .
W1 O1 W6 90.7(2) 6_565 .
W3 O1 W6 90.76(18) 6_565 .
Si2 O2 W9 125.1(2) . .
Si2 O2 W9 125.1(2) . 6_565
W9 O2 W9 91.4(3) . 6_565
Si2 O2 W8 123.6(5) . .
W9 O2 W8 90.66(17) . .
W9 O2 W8 90.66(17) 6_565 .
Si2 O3 W7 125.6(5) . .
Si2 O3 W10 123.82(19) . 6_565
W7 O3 W10 91.1(2) . 6_565
Si2 O3 W10 123.82(19) . .
W7 O3 W10 91.1(2) . .
W10 O3 W10 91.3(3) 6_565 .
W12 O5 Zn6 149.5(3) . .
W1 O7 Zn6 139.3(4) . .
W1 O8 W7 152.6(3) . .
W10 O10 W7 122.3(3) . .
W3 O11 W1 122.6(3) . .
Si1 O12 W12 120.3(7) . .
Si1 O12 W13 119.9(6) . .
W12 O12 W13 97.3(5) . .
Si1 O12 W11 120.7(7) . .
W12 O12 W11 96.3(5) . .
W13 O12 W11 96.7(5) . .
W9 O13 W8 122.6(3) . .
W10 O14 W9 151.1(4) . .
W10 O15 W3 151.2(3) . .
Si1 O16 O17 54.9(5) . .
Si1 O16 O23 56.2(5) . .
O17 O16 O23 96.8(7) . .
Si1 O16 W2 123.6(7) . .
O17 O16 W2 68.7(6) . .
O23 O16 W2 138.5(9) . .
Si1 O16 W5 124.9(7) . .
O17 O16 W5 139.1(9) . .
O23 O16 W5 68.7(5) . .
W2 O16 W5 96.5(4) . .
Si1 O16 W12 116.9(7) . .
O17 O16 W12 124.1(7) . .
O23 O16 W12 124.7(9) . .
W2 O16 W12 93.6(4) . .
W5 O16 W12 93.7(4) . .
Si1 O17 O23 58.4(7) . 7_757
Si1 O17 O16 56.8(6) . .
O23 O17 O16 99.3(10) 7_757 .
Si1 O17 W4 125.3(7) . 7_757
O23 O17 W4 66.8(6) 7_757 7_757
O16 O17 W4 138.5(8) . 7_757
Si1 O17 W2 123.9(6) . .
O23 O17 W2 137.9(8) 7_757 .
O16 O17 W2 67.1(5) . .
W4 O17 W2 96.4(5) 7_757 .
Si1 O17 W11 117.5(6) . 7_757
O23 O17 W11 125.5(6) 7_757 7_757
O16 O17 W11 124.0(7) . 7_757
W4 O17 W11 93.1(5) 7_757 7_757
W2 O17 W11 92.3(5) . 7_757
W10 O18 W10 122.3(5) 6_565 .
W3 O19 W9 152.6(3) . .
W6 O20 W6 151.7(6) 6_565 .
W3 O21 W6 121.4(3) . 6_565
W2 O22 W12 138.1(4) . .
Si1 O23 O17 56.2(6) . 7_757
Si1 O23 O16 55.9(5) . .
O17 O23 O16 96.8(8) 7_757 .
Si1 O23 W4 125.9(8) . .
O17 O23 W4 69.8(7) 7_757 .
O16 O23 W4 138.2(8) . .
Si1 O23 W5 122.8(7) . .
O17 O23 W5 138.2(8) 7_757 .
O16 O23 W5 66.9(5) . .
W4 O23 W5 96.4(4) . .
Si1 O23 W13 117.2(6) . 7_757
O17 O23 W13 126.6(7) 7_757 7_757
O16 O23 W13 123.6(9) . 7_757
W4 O23 W13 93.9(4) . 7_757
W5 O23 W13 92.6(4) . 7_757
W6 O25 W8 150.7(3) . .
W5 O26 W13 137.3(4) . 7_757
W5 O27 W12 139.4(3) . .
W9 O28 W9 122.3(5) . 6_565
W2 O29 W4 138.6(4) 7_757 .
W5 O30 W2 138.2(4) . .
W11 O31 W4 138.2(4) . .
W6 O34 W1 122.2(4) 6_565 .
W11 O36 W2 138.9(4) 7_757 .
W4 O38 W5 140.3(3) . .
W11 O39 W12 139.9(4) . .
W11 O40 W13 135.9(4) . .
W4 O42 W13 135.2(4) 7_757 .
W13 O43 W12 139.8(4) . .
W1 O44 W1 151.2(6) 6_565 .
O7W O3W Zn9 55.8(3) . 6_565
O7W O3W Zn9 55.8(3) . .
Zn9 O3W Zn9 66.7(3) 6_565 .
N25 C14 C14 108.5(4) . 6_565
N25 C14 H14A 125.9 . .
C14 C14 H14A 125.6 6_565 .
N25 N26 N26 108.5(4) . 6_565
O3W O7W Zn9 73.4(4) . .
O3W O7W Zn9 73.4(4) . 6_565
Zn9 O7W Zn9 79.1(3) . 6_565
N27 C19 N28 101.6(9) . .
N27 C19 H19A 129.2 . .
N28 C19 H19A 129.2 . .
C19 N27 C19 117.8(15) . 6_565
C19 N27 Zn7 120.6(7) . .
C19 N27 Zn7 120.6(7) 6_565 .
N28 N28 C19 109.3(5) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N8 2.151(6) 2_656
Zn1 N8 2.151(6) .
Zn1 N2 2.164(8) .
Zn1 N2 2.164(8) 2_656
Zn1 N23 2.186(6) .
Zn1 N23 2.186(6) 2_656
Zn2 N12 1.953(7) .
Zn2 N19 1.971(8) .
Zn2 N13 1.977(7) .
Zn2 N4 2.002(5) .
Zn3 N3 2.003(7) .
Zn3 N14 2.038(6) 7_656
Zn3 N6 2.051(7) 7_656
Zn3 N20 2.140(7) 7_656
Zn3 O6W 2.194(7) .
Zn4 N5 1.947(6) .
Zn4 N7 1.987(7) .
Zn4 N1 1.988(6) .
Zn4 N22 1.991(7) 2_656
Zn5 N11 2.151(6) 5_767
Zn5 N11 2.151(6) 6_565
Zn5 N11 2.151(6) 2_757
Zn5 N11 2.151(6) .
Zn5 O2W 2.205(11) 5_767
Zn5 O2W 2.206(11) .
Zn6 N25 1.948(7) .
Zn6 N24 1.972(7) 7_656
Zn6 N21 2.028(8) .
Zn6 O5 2.175(5) .
Zn6 O7 2.332(4) .
Zn7 N27 1.939(14) .
Zn7 N18 1.962(8) .
Zn7 N10 1.977(8) .
Zn7 N10 1.977(8) 6_565
Zn8 O1W 1.847(13) 2_757
Zn8 O1W 1.847(13) .
Zn8 N15 1.993(7) 2_757
Zn8 N15 1.993(7) .
Zn9 O7W 1.791(6) .
Zn9 O5W 1.90(2) .
Zn9 N16 1.957(12) .
Zn9 N9 2.053(9) .
Zn9 O3W 2.074(9) .
Zn9 Zn9 2.279(6) 6_565
Zn9 N16 2.408(11) 6_565
Zn9 N17 2.444(11) 6_565
W1 O7 1.717(5) .
W1 O8 1.897(6) .
W1 O44 1.907(3) .
W1 O34 1.908(5) .
W1 O11 1.921(6) .
W1 O1 2.321(5) 6_565
W2 O35 1.677(6) .
W2 O22 1.779(7) .
W2 O29 1.888(6) 7_757
W2 O36 1.892(6) .
W2 O30 1.899(6) .
W2 O16 2.368(15) .
W2 O17 2.395(11) .
W3 O24 1.701(5) .
W3 O19 1.890(5) .
W3 O11 1.895(5) .
W3 O21 1.908(6) .
W3 O15 1.911(6) .
W3 O1 2.361(6) 6_565
W4 O4 1.690(7) .
W4 O38 1.848(6) .
W4 O42 1.870(8) 7_757
W4 O29 1.902(5) .
W4 O31 1.914(7) .
W4 O23 2.313(15) .
W4 O17 2.361(12) 7_757
W5 O37 1.684(5) .
W5 O26 1.842(6) .
W5 O27 1.856(7) .
W5 O30 1.887(7) .
W5 O38 1.892(7) .
W5 O16 2.376(10) .
W5 O23 2.406(10) .
W6 O32 1.714(6) .
W6 O25 1.889(5) .
W6 O34 1.906(4) 6_565
W6 O20 1.905(2) .
W6 O21 1.955(6) 6_565
W6 O1 2.371(6) .
W7 O46 1.710(7) .
W7 O8 1.902(6) .
W7 O8 1.902(6) 6_565
W7 O10 1.918(6) 6_565
W7 O10 1.918(6) .
W7 O3 2.331(6) .
W8 O33 1.687(7) .
W8 O25 1.929(6) 6_565
W8 O25 1.929(6) .
W8 O13 1.929(7) 6_565
W8 O13 1.929(7) .
W8 O2 2.378(7) .
W9 O45 1.733(6) .
W9 O13 1.908(6) .
W9 O14 1.908(5) .
W9 O19 1.914(6) .
W9 O28 1.922(5) .
W9 O2 2.353(6) .
W10 O6 1.675(7) .
W10 O15 1.896(6) .
W10 O10 1.897(5) .
W10 O14 1.904(4) .
W10 O18 1.919(5) .
W10 O3 2.349(7) .
W11 O9 1.679(7) .
W11 O39 1.809(6) .
W11 O40 1.871(7) .
W11 O31 1.878(6) .
W11 O36 1.890(5) 7_757
W11 O12 2.369(15) .
W11 O17 2.516(14) 7_757
W12 O5 1.691(5) .
W12 O27 1.900(6) .
W12 O43 1.913(5) .
W12 O39 1.917(8) .
W12 O22 1.984(8) .
W12 O12 2.331(10) .
W12 O16 2.453(13) .
W13 O41 1.699(6) .
W13 O43 1.834(5) .
W13 O42 1.904(8) .
W13 O26 1.935(5) 7_757
W13 O40 1.937(8) .
W13 O12 2.356(12) .
W13 O23 2.460(14) 7_757
Si1 O17 1.579(15) 7_757
Si1 O17 1.579(15) .
Si1 O16 1.615(10) 7_757
Si1 O16 1.615(10) .
Si1 O23 1.620(11) .
Si1 O23 1.620(11) 7_757
Si1 O12 1.679(14) 7_757
Si1 O12 1.679(14) .
Si2 O2 1.607(7) .
Si2 O1 1.612(6) .
Si2 O1 1.612(6) 6_565
Si2 O3 1.614(8) .
C1 N1 1.346(12) .
C1 N3 1.390(7) .
C1 H1A 0.9300 .
C2 N2 1.313(10) .
C2 N3 1.320(11) .
C2 H2A 0.9300 .
C3 N19 1.304(12) .
C3 N21 1.346(13) .
C3 H3A 0.9300 .
C4 N4 1.300(10) .
C4 N5 1.369(9) .
C4 H4A 0.9300 .
C5 N6 1.346(8) .
C5 N5 1.351(12) .
C5 H5A 0.9300 .
C6 N20 1.309(13) .
C6 N21 1.380(11) .
C6 H6A 0.9300 .
C7 N7 1.289(11) .
C7 N9 1.323(13) .
C7 H7A 0.9300 .
C8 N8 1.266(12) .
C8 N9 1.363(10) .
C8 H8A 0.9300 .
C9 N13 1.317(11) .
C9 N15 1.332(11) .
C9 H9A 0.9300 .
C10 N11 1.304(12) .
C10 N12 1.370(9) .
C10 H10A 0.9300 .
C11 N10 1.309(10) .
C11 N12 1.361(12) .
C11 H11A 0.9300 .
C12 N14 1.293(11) .
C12 N15 1.335(12) .
C12 H12A 0.9300 .
C13 N25 1.348(10) .
C13 N25 1.348(10) 6_565
C13 H13A 0.9300 .
C15 N23 1.334(11) .
C15 N24 1.356(8) .
C15 H15A 0.9300 .
C16 N22 1.317(10) .
C16 N24 1.349(10) .
C16 H16A 0.9300 .
C17 C17 0.967(16) 6_565
C17 N18 1.329(5) .
C17 N17 1.351(5) .
C17 N17 1.473(10) 6_565
C17 C18 1.856(7) 6_565
C17 N16 1.957(8) 6_565
C17 H17A 0.9600 .
N18 C17 1.329(10) 6_565
N18 C18 1.355(13) 6_565
N18 C18 1.355(5) .
C18 C18 1.26(3) 6_565
C18 N16 1.336(5) .
C18 N16 1.696(16) 6_565
C18 C17 1.856(10) 6_565
C18 H22A 0.9451 .
N16 N16 0.86(2) 6_565
N16 N17 1.171(7) 6_565
N16 N17 1.296(5) .
N16 C18 1.696(18) 6_565
N16 C17 1.957(9) 6_565
N16 Zn9 2.408(12) 6_565
N17 N17 0.36(2) 6_565
N17 N16 1.171(7) 6_565
N17 C17 1.473(10) 6_565
N17 Zn9 2.444(10) 6_565
N1 N2 1.395(8) .
N4 N6 1.377(10) .
N6 Zn3 2.051(7) 7_656
N7 N8 1.391(8) .
N10 N11 1.385(9) .
N13 N14 1.372(10) .
N14 Zn3 2.038(6) 7_656
N19 N20 1.371(10) .
N20 Zn3 2.140(7) 7_656
N22 N23 1.391(7) .
N22 Zn4 1.991(7) 2_656
N24 Zn6 1.972(7) 7_656
N25 N26 1.341(10) .
N25 C14 1.341(10) .
O1 W1 2.321(5) 6_565
O1 W3 2.361(6) 6_565
O2 W9 2.353(6) 6_565
O3 W10 2.349(7) 6_565
O16 O17 1.792(16) .
O16 O23 1.807(18) .
O17 O23 1.728(18) 7_757
O17 W4 2.361(12) 7_757
O17 W11 2.516(14) 7_757
O18 W10 1.919(5) 6_565
O20 W6 1.905(2) 6_565
O21 W6 1.955(6) 6_565
O23 O17 1.728(18) 7_757
O23 W13 2.460(13) 7_757
O26 W13 1.935(5) 7_757
O28 W9 1.922(5) 6_565
O29 W2 1.888(5) 7_757
O34 W6 1.906(4) 6_565
O36 W11 1.890(5) 7_757
O42 W4 1.870(8) 7_757
O44 W1 1.907(2) 6_565
O3W O7W 1.677(16) .
O3W Zn9 2.074(9) 6_565
C14 C14 1.375(15) 6_565
C14 H14A 0.9300 .
N26 N26 1.375(15) 6_565
O7W Zn9 1.791(6) 6_565
C19 N27 1.379(14) .
C19 N28 1.584(17) .
C19 H19A 0.9300 .
N27 C19 1.379(14) 6_565
N28 N28 1.313(16) 6_565
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 0.000 449 245 ' '
2 0.048 0.041 0.501 15 6 ' '
3 0.049 0.955 0.502 14 5 ' '
4 0.500 0.500 1.000 449 245 ' '
5 0.451 0.459 0.499 15 6 ' '
6 0.450 0.545 0.498 13 5 ' '
7 0.553 0.459 0.501 14 6 ' '
8 0.555 0.546 0.502 12 5 ' '
9 0.946 0.041 0.499 14 6 ' '
10 0.945 0.954 0.498 12 5 ' '
