#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:09:29 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/77/7047775.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_7047775
loop_
_publ_author_name
'Tanuhadi, Elias'
'Roller, Alexander'
'Giester, Gerald'
'Kampatsikas, Ioannis'
'Rompel, Annette'
_publ_section_title
;
 Synthesis of the first Zn₆-hexagon sandwich-tungstoantimonate
 via rearrangement of a non-lacunary Krebs-type polyoxotungstate.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15651
_journal_page_last               15655
_journal_paper_doi               10.1039/c8dt02787k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'O72 Sb2 W17.5 Zn6, 14(H2 O), 4(C12 H11 N4), 8.6(O), 2(C4 H12 N), 0.5(C24 H1'
_chemical_formula_sum            'C68 H109 N22 O94 Sb2 W18 Zn6'
_chemical_formula_weight         6683.79
_chemical_name_common            Hexa-zinc-18-tungstoantimonate
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_audit_update_record
;
2018-07-03 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                94.425(4)
_cell_angle_beta                 109.140(3)
_cell_angle_gamma                104.946(4)
_cell_formula_units_Z            1
_cell_length_a                   12.4792(8)
_cell_length_b                   17.4813(13)
_cell_length_c                   17.6938(11)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.240
_cell_measurement_theta_min      2.344
_cell_volume                     3467.5(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX 2 v2011.2-0'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56012
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.344
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Incoatec IuS'
_exptl_absorpt_coefficient_mu    16.367
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1584 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.5739.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.201
_exptl_crystal_description       plate
_exptl_crystal_F_000             3037
_exptl_crystal_recrystallization_method 'Evaporation in aqueous solution'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         12509
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0449
_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)+(0.0432P)²+53.8347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9612
_reflns_number_total             12509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02787k2.cif
_cod_data_source_block           elta076_p-1
_cod_depositor_comments
'Adding full bibliography for 7047772--7047776.cif.'
_cod_database_code               7047775
_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   0.639
_shelx_estimated_absorpt_t_min   0.208
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
W1 W 0.15795(5) -0.26479(3) -0.28995(3) 0.01479(13) Uani 0.96 1 d D . P A 1
W2 W 0.36158(5) -0.12538(3) -0.36428(3) 0.01674(13) Uani 0.96 1 d D . P A 1
W3 W 0.10612(5) -0.07280(3) -0.33802(3) 0.01715(14) Uani 0.96 1 d D . P A 1
W4 W 0.10617(5) -0.02142(4) -0.15347(4) 0.02083(15) Uani 0.96 1 d D . P A 1
W5 W 0.15562(5) -0.21613(4) -0.10513(4) 0.01868(14) Uani 0.96 1 d D . P A 1
W6 W 0.38510(5) -0.26643(3) -0.12620(3) 0.01968(14) Uani 1 1 d D . . . .
W7 W 0.59297(5) -0.12895(4) -0.20330(4) 0.02335(15) Uani 1 1 d D . . A 1
W8 W 0.55151(5) 0.04576(4) -0.24592(4) 0.02196(15) Uani 0.96 1 d D . P A 1
W9 W 0.29369(6) 0.10115(4) -0.22074(4) 0.02218(15) Uani 0.96 1 d D . P A 1
Sb1 Sb 0.37943(7) -0.06360(5) -0.13877(5) 0.01464(19) Uani 1 1 d . . . A 1
Zn1 Zn 0.42546(13) -0.16116(9) 0.06153(9) 0.0176(3) Uani 1 1 d . . . A 1
Zn2 Zn 0.64611(12) -0.11962(9) 0.00940(9) 0.0181(3) Uani 1 1 d . . . A 1
Zn3 Zn 0.72364(13) 0.04093(9) -0.04822(9) 0.0193(3) Uani 1 1 d . . . A 1
O1 O 0.9055(11) -0.1596(8) -0.0556(7) 0.046(3) Uani 1 1 d . . . . .
H1C H 0.967878 -0.157752 -0.068032 0.069 Uiso 1 1 d G . . . .
H1D H 0.848235 -0.156159 -0.098124 0.069 Uiso 1 1 d DG . . . .
O2 O 0.8236(9) -0.2531(7) -0.2888(7) 0.035(3) Uani 1 1 d . . . B 1
H2C H 0.867021 -0.251568 -0.318791 0.052 Uiso 1 1 d DG . . B 1
H2D H 0.863327 -0.259008 -0.240187 0.052 Uiso 1 1 d G . . B 1
O3AA O 0.2829(7) -0.1774(5) -0.1715(5) 0.0171(19) Uani 1 1 d . . . A 1
O2AA O 0.4402(7) -0.0721(6) -0.2282(5) 0.020(2) Uani 1 1 d . . . A 1
O4AA O 0.2471(8) -0.0311(6) -0.2074(5) 0.022(2) Uani 1 1 d . . . A 1
O5AA O 0.2710(8) -0.2172(6) -0.3343(6) 0.027(2) Uani 1 1 d . . . A 1
O6AA O 0.0888(7) -0.1804(6) -0.3187(5) 0.023(2) Uani 1 1 d . . . A 1
O6 O 0.0770(7) -0.2800(5) -0.2156(5) 0.0192(9) Uani 1 1 d . . . A 1
O7 O 0.2641(7) -0.3186(5) -0.2327(5) 0.0163(19) Uani 1 1 d . . . A 1
O8 O 0.2375(8) -0.0797(6) -0.3694(5) 0.021(2) Uani 1 1 d . . . A 1
O9 O 0.4992(8) -0.1601(5) -0.3184(5) 0.019(2) Uani 1 1 d . . . A 1
O10 O 0.4622(8) -0.0193(6) -0.3543(6) 0.023(2) Uani 1 1 d . . . A 1
O11 O 0.0212(7) -0.0601(5) -0.2697(5) 0.0192(9) Uani 1 1 d . . . A 1
O12 O 0.1699(7) 0.0419(5) -0.3234(5) 0.019(2) Uani 1 1 d . . . A 1
O13 O 0.0932(7) -0.1325(5) -0.1433(5) 0.020(2) Uani 1 1 d . . . A 1
O14 O 0.2551(7) -0.2877(5) -0.0862(5) 0.0192(9) Uani 1 1 d . . . A 1
O15 O 0.4873(8) -0.2183(6) -0.1818(5) 0.021(2) Uani 1 1 d . . . A 1
O16 O 0.6519(8) -0.0223(5) -0.2299(5) 0.020(2) Uani 1 1 d . U . A 1
O17 O 0.4138(8) 0.0829(6) -0.2571(6) 0.025(2) Uani 1 1 d . . . A 1
O18 O 0.1598(7) 0.0826(5) -0.1788(5) 0.0192(9) Uani 1 1 d . . . A 1
O19 O 0.2711(7) -0.1444(5) -0.0164(5) 0.0151(19) Uani 1 1 d . . . A 1
O20 O 0.4710(7) -0.1846(5) -0.0385(5) 0.0162(19) Uani 1 1 d . . . A 1
O21 O 0.6374(7) -0.0774(5) -0.0961(5) 0.019(2) Uani 1 1 d . . . A 1
O22 O 0.5947(7) 0.0740(5) -0.1343(5) 0.020(2) Uani 1 1 d . . . A 1
O23 O 0.6075(7) -0.1149(5) 0.1136(5) 0.0192(9) Uani 1 1 d . . . A 1
O24 O 0.7657(7) -0.0064(5) 0.0546(5) 0.018(2) Uani 1 1 d . . . A 1
O25 O 0.0642(8) -0.3418(5) -0.3685(5) 0.022(2) Uani 1 1 d D . . A 1
O26 O 0.3258(8) -0.1605(5) -0.4669(5) 0.023(2) Uani 1 1 d . . . A 1
O27 O -0.0034(8) -0.0886(6) -0.4323(6) 0.029(2) Uani 1 1 d . . . A 1
O28 O -0.0118(8) -0.0124(6) -0.1255(6) 0.026(2) Uani 1 1 d . . . A 1
O29 O 0.0494(9) -0.2662(6) -0.0689(6) 0.032(2) Uani 1 1 d . U . A 1
O30 O 0.4341(8) -0.3464(6) -0.0988(6) 0.024(2) Uani 1 1 d . . . C 1
O31 O 0.7094(8) -0.1652(6) -0.2031(6) 0.027(2) Uani 1 1 d D . . A 1
O32 O 0.6366(9) 0.1255(6) -0.2720(6) 0.031(2) Uani 1 1 d . . . A 1
O33 O 0.2980(9) 0.1965(6) -0.2370(6) 0.031(2) Uani 1 1 d . . . A 1
O34 O 0.3932(8) -0.2610(6) 0.1066(6) 0.027(2) Uani 1 1 d . . . A 1
O35 O 0.7315(8) -0.1990(6) 0.0027(6) 0.031(2) Uani 1 1 d . . . A 1
O36 O 0.8741(9) 0.0745(7) -0.0709(7) 0.036(3) Uani 1 1 d . . . A 1
N1 N 0.9521(10) -0.5137(8) -0.4155(7) 0.026(3) Uani 1 1 d . . . . .
H1A H 1.004756 -0.465619 -0.398355 0.031 Uiso 1 1 calc R . . . .
H1B H 0.971918 -0.554775 -0.432356 0.031 Uiso 1 1 calc R . . . .
N2 N 0.7867(11) -0.6645(7) -0.4687(7) 0.030(3) Uani 1 1 d . . . . .
H2A H 0.733191 -0.712143 -0.487336 0.036 Uiso 1 1 calc R . . . .
H2B H 0.859484 -0.657905 -0.467735 0.036 Uiso 1 1 calc DR . . . .
N3 N 0.6619(10) -0.4071(7) -0.3660(6) 0.022(3) Uani 1 1 d . . . . .
H3 H 0.715179 -0.359319 -0.347828 0.026 Uiso 1 1 calc DR . . . .
N4 N 0.4982(9) -0.5570(7) -0.4186(6) 0.022(3) Uani 1 1 d . . . . .
C1 C 0.6954(11) -0.4690(8) -0.3909(7) 0.016(3) Uani 1 1 d . . . . .
C2 C 0.8104(12) -0.4594(8) -0.3892(8) 0.021(3) Uani 1 1 d . . . . .
H2 H 0.868163 -0.407972 -0.369611 0.025 Uiso 1 1 calc R . . . .
C3 C 0.8417(11) -0.5242(8) -0.4158(8) 0.019(3) Uani 1 1 d . . . . .
C4 C 0.7572(12) -0.6021(9) -0.4420(8) 0.022(3) Uani 1 1 d . . . . .
C5 C 0.6431(10) -0.6118(8) -0.4434(7) 0.016(3) Uani 1 1 d . . . . .
H5 H 0.586642 -0.663746 -0.462756 0.019 Uiso 1 1 calc R . . . .
C6 C 0.6069(11) -0.5474(8) -0.4170(8) 0.019(3) Uani 1 1 d . . . . .
C7 C 0.4678(13) -0.4929(8) -0.3951(8) 0.024(3) Uani 1 1 d . . . . .
C8 C 0.3510(12) -0.5040(9) -0.3940(8) 0.025(3) Uani 1 1 d . . . . .
H8 H 0.294316 -0.555897 -0.411951 0.029 Uiso 1 1 calc R . . . .
C9 C 0.3209(14) -0.4414(9) -0.3678(9) 0.028(3) Uani 1 1 d . . . . .
H9 H 0.244371 -0.449903 -0.364477 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4035(12) -0.3613(9) -0.3448(8) 0.025(3) Uani 1 1 d . U . . .
H10 H 0.379695 -0.316590 -0.330373 0.030 Uiso 1 1 calc R . . . .
C11 C 0.5163(12) -0.3505(9) -0.3438(7) 0.020(3) Uani 1 1 d . . . . .
H11 H 0.572256 -0.298222 -0.326582 0.024 Uiso 1 1 calc R . . . .
C12 C 0.5495(11) -0.4148(9) -0.3677(8) 0.021(3) Uani 1 1 d . . . . .
O4 O 0.9647(10) 0.6371(7) 0.4652(6) 0.036(3) Uani 1 1 d . . . . .
H4A H 0.926553 0.669352 0.442065 0.055 Uiso 1 1 d G . . . .
H4B H 0.997929 0.654957 0.517215 0.055 Uiso 1 1 d DG . . . .
O5 O 0.9777(11) 0.8769(8) 0.4056(8) 0.052(3) Uani 1 1 d . . . . .
H5C H 0.974972 0.828368 0.387957 0.077 Uiso 1 1 d DG . . . .
H5D H 0.995235 0.883787 0.457878 0.077 Uiso 1 1 d G . . . .
O9AA O 1.1406(12) 0.8193(9) 0.3608(9) 0.066(4) Uani 1 1 d . . . . .
H9AA H 1.145859 0.805198 0.407780 0.099 Uiso 1 1 d DG . . . .
H9AB H 1.209050 0.827034 0.355005 0.099 Uiso 1 1 d G . . . .
O0A O 0.5803(9) 0.2734(6) 0.7362(7) 0.031(2) Uani 1 1 d . . . . .
H0AA H 0.625261 0.321380 0.738527 0.047 Uiso 1 1 d G . . . .
H0AB H 0.614859 0.238044 0.727733 0.047 Uiso 1 1 d G . . . .
O8BA O 0.3835(10) 0.2880(7) 0.6086(7) 0.046(3) Uani 1 1 d . . . . .
H8BA H 0.343913 0.256834 0.561430 0.069 Uiso 1 1 d DG . . . .
H8BB H 0.422530 0.262185 0.641973 0.069 Uiso 1 1 d G . . . .
O37A O 0.332(2) 0.3686(15) -0.2185(16) 0.039(6) Uiso 0.47 1 d . . P D 1
O3 O 0.441(3) 0.4058(16) -0.0430(16) 0.051(7) Uiso 0.5 1 d . . P E 1
N13 N 0.3248(12) 0.0890(8) 0.4755(8) 0.036(3) Uani 1 1 d . . . . .
C37 C 0.4559(15) 0.1314(16) 0.5260(14) 0.079(8) Uani 1 1 d . . . . .
H37A H 0.463628 0.182756 0.556875 0.119 Uiso 1 1 calc DGR . . . .
H37B H 0.500994 0.141136 0.489776 0.119 Uiso 1 1 calc GR . . . .
H37C H 0.487020 0.097297 0.563644 0.119 Uiso 1 1 calc GR . . . .
C38 C 0.2600(13) 0.0785(10) 0.5344(9) 0.036(4) Uani 1 1 d . . . . .
H38A H 0.287832 0.042140 0.570363 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.174353 0.055622 0.504122 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.275752 0.130865 0.566975 0.054 Uiso 1 1 calc DGR . . . .
C39 C 0.2813(15) 0.1407(11) 0.4200(10) 0.044(5) Uani 1 1 d . . . . .
H39A H 0.195204 0.128721 0.405777 0.067 Uiso 1 1 calc GR . . . .
H39B H 0.298732 0.130970 0.370650 0.067 Uiso 1 1 calc GR . . . .
H39C H 0.320677 0.197111 0.446302 0.067 Uiso 1 1 calc DGR . . . .
C40 C 0.311(3) 0.0091(14) 0.4321(16) 0.098(10) Uani 1 1 d . . . . .
H40A H 0.345156 -0.022525 0.471340 0.148 Uiso 1 1 calc GR . . . .
H40B H 0.351638 0.015972 0.393177 0.148 Uiso 1 1 calc GR . . . .
H40C H 0.225976 -0.018905 0.402926 0.148 Uiso 1 1 calc GR . . . .
N5 N 1.2016(10) 0.4846(7) 0.7802(8) 0.029(3) Uani 1 1 d . . . . .
H5A H 1.254741 0.532358 0.798863 0.035 Uiso 1 1 calc R . . . .
H5B H 1.221477 0.443641 0.763024 0.035 Uiso 1 1 calc R . . . .
N6 N 1.0398(10) 0.3336(7) 0.7187(7) 0.025(3) Uani 1 1 d . . . . .
H6A H 0.989704 0.284824 0.699585 0.030 Uiso 1 1 calc R . . . .
H6B H 1.113061 0.343669 0.719553 0.030 Uiso 1 1 calc R . . . .
N7 N 0.9028(9) 0.5816(7) 0.8281(7) 0.021(3) Uani 1 1 d . . . . .
H7 H 0.953045 0.630454 0.845099 0.025 Uiso 1 1 calc R . . . .
N8 N 0.7455(9) 0.4278(7) 0.7731(7) 0.024(3) Uani 1 1 d . . . . .
C13 C 0.9411(11) 0.5218(8) 0.8036(8) 0.019(3) Uani 1 1 d . . . . .
C14 C 1.0566(12) 0.5345(9) 0.8032(8) 0.026(3) Uani 1 1 d . . . . .
H14 H 1.111578 0.587070 0.821315 0.031 Uiso 1 1 calc R . . . .
C15 C 1.0902(12) 0.4742(9) 0.7779(8) 0.022(3) Uani 1 1 d . . . . .
C16 C 1.0049(11) 0.3920(8) 0.7462(8) 0.017(3) Uani 1 1 d . . . . .
C17 C 0.8941(12) 0.3812(9) 0.7468(8) 0.025(3) Uani 1 1 d . . . . .
H17 H 0.839487 0.328603 0.727558 0.029 Uiso 1 1 calc R . . . .
C18 C 0.8542(11) 0.4412(8) 0.7735(7) 0.019(3) Uani 1 1 d . . . . .
C19 C 0.7107(12) 0.4895(9) 0.7997(8) 0.024(3) Uani 1 1 d . . . . .
C20 C 0.5930(13) 0.4760(10) 0.7980(9) 0.030(4) Uani 1 1 d . . . . .
H20 H 0.537820 0.423610 0.778497 0.036 Uiso 1 1 calc R . . . .
C21 C 0.5581(12) 0.5385(9) 0.8244(9) 0.028(4) Uani 1 1 d . . . . .
H21 H 0.479811 0.529069 0.824758 0.034 Uiso 1 1 calc R . . . .
C22 C 0.6398(13) 0.6166(9) 0.8509(9) 0.031(4) Uani 1 1 d . . . . .
H22 H 0.614684 0.659592 0.867881 0.037 Uiso 1 1 calc R . . . .
C23 C 0.7534(13) 0.6323(10) 0.8530(9) 0.031(4) Uani 1 1 d . . . . .
H23 H 0.806800 0.685328 0.871402 0.037 Uiso 1 1 calc R . . . .
C24 C 0.7902(11) 0.5700(9) 0.8280(8) 0.025(3) Uani 1 1 d . . . . .
O0AA O 0.509(3) 0.4294(17) -0.0247(16) 0.054(7) Uiso 0.5 1 d . . P F 2
O3DA O 1.120(3) 0.8086(19) 0.1707(19) 0.078(9) Uiso 0.5 1 d . . P G -2
O6BA O 0.880(2) 0.7718(15) 0.1497(15) 0.046(6) Uani 0.5 1 d . . P H -2
C31 C 0.963(3) 0.496(2) 0.000(2) 0.028(2) Uani 0.5 1 d . . P I 2
C32 C 0.979(3) 0.577(2) 0.033(2) 0.028(2) Uani 0.5 1 d . . P I 2
C33 C 0.883(3) 0.597(2) 0.0446(19) 0.028(2) Uani 0.5 1 d . . P I 2
H33 H 0.892544 0.649952 0.068160 0.034 Uiso 0.5 1 calc R . P I 2
C34 C 0.770(3) 0.5373(18) 0.0211(17) 0.028(2) Uani 0.5 1 d . . P I 2
H34 H 0.704849 0.552246 0.026954 0.034 Uiso 0.5 1 calc R . P I 2
C35 C 0.754(3) 0.460(2) -0.0091(18) 0.028(2) Uani 0.5 1 d . . P I 2
H35 H 0.678717 0.421285 -0.021536 0.034 Uiso 0.5 1 calc R . P I 2
O4A O 0.7293(18) 0.4064(13) -0.0130(12) 0.030(5) Uiso 0.5 1 d . . P J -1
N9 N 1.023(2) 0.8267(15) 0.1738(15) 0.033(3) Uani 0.5 1 d D . P K -1
H9A H 1.093786 0.862911 0.190721 0.040 Uiso 0.5 1 calc R . P K -1
H9B H 0.964265 0.837932 0.184254 0.040 Uiso 0.5 1 calc R . P K -1
N10 N 0.798(2) 0.7185(18) 0.1173(16) 0.033(3) Uani 0.5 1 d D . P K -1
H10A H 0.727887 0.682156 0.102957 0.040 Uiso 0.5 1 calc R . P K -1
H10B H 0.809592 0.767050 0.142521 0.040 Uiso 0.5 1 calc R . P K -1
N11 N 0.946(2) 0.5258(19) 0.0119(17) 0.033(3) Uani 0.5 1 d . . P K -1
N12 N 1.170(2) 0.6359(16) 0.0577(16) 0.033(3) Uani 0.5 1 d . . P K -1
C25 C 1.078(2) 0.6562(14) 0.0712(16) 0.028(2) Uani 0.5 1 d D . P K -1
C26 C 1.099(2) 0.7338(16) 0.1141(16) 0.028(2) Uani 0.5 1 d D . P K -1
H26 H 1.175586 0.772408 0.130971 0.034 Uiso 0.5 1 calc R . P K -1
C27 C 1.0058(18) 0.7533(15) 0.1316(16) 0.028(2) Uani 0.5 1 d D . P K -1
C28 C 0.8884(19) 0.6996(14) 0.1006(16) 0.028(2) Uani 0.5 1 d D . P K -1
C29 C 0.870(3) 0.6220(17) 0.0603(19) 0.028(2) Uani 0.5 1 d D . P K -1
H29 H 0.792646 0.584085 0.041981 0.034 Uiso 0.5 1 calc R . P K -1
C30 C 0.964(2) 0.5997(18) 0.0468(19) 0.028(2) Uani 0.5 1 d D . P K -1
C36 C 1.151(3) 0.5620(19) 0.0225(18) 0.028(2) Uani 0.5 1 d . . P L 2
O37B O 0.326(2) 0.3617(17) -0.1767(18) 0.021(6) Uiso 0.33 1 d . . P M 2
W3B W 0.005(2) -0.1948(17) -0.2625(16) 0.050(6) Uiso 0.03 1 d D . P N 2
W1B W 0.194(6) -0.265(4) -0.320(2) 0.09(2) Uiso 0.02 1 d D . P O 2
W2B W 0.176(4) -0.068(2) -0.364(2) 0.071(9) Uiso 0.03 1 d D . P P 2
W8B W 0.472(2) 0.0298(14) -0.2556(15) 0.043(6) Uiso 0.03 1 d D . P Q 2
W5B W 0.143(2) -0.2178(13) -0.0686(16) 0.030(6) Uiso 0.03 1 d D . P R 2
W4B W 0.083(3) -0.0413(14) -0.1185(19) 0.055(8) Uiso 0.03 1 d D . P S 2
W9B W 0.247(2) 0.0867(17) -0.2116(18) 0.043(8) Uiso 0.03 1 d D . P T 2
W7B W 0.508(3) -0.1587(15) -0.2151(18) 0.058(7) Uiso 0.03 1 d D . P A 2
O1AA O 0.8294(10) 0.7191(7) 0.3785(7) 0.046(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'
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'
Sb Sb -0.5866 1.5461 '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
SB1a O3AAa W1 137.6(4) . .
W5a O3AAa W1 93.4(3) . .
C1 N3 C12 123.2(12) . .
W3a O6AAa W1 149.6(5) . .
SB1a O2AAa W2 136.7(4) . .
W1a O5AAa W2 151.7(5) . .
W8a O2AAa W2 93.5(3) . .
C6 N4 C7 119.8(12) . .
W2a O8a W3 150.2(5) . .
N3 C1 C2 122.1(12) . .
W4a O4AAa W3 92.0(3) . .
SB1a O4AAa W3 137.4(4) . .
N3 C1 C6 116.9(11) . .
C2 C1 C6 121.0(11) . .
C3 C2 C1 120.7(13) . .
N1 C3 C2 120.0(13) . .
N1 C3 C4 120.0(12) . .
C2 C3 C4 120.0(12) . .
N2 C4 C3 120.1(12) . .
N2 C4 C5 120.4(13) . .
C5 C4 C3 119.3(12) . .
C4 C5 C6 122.7(12) . .
W9a O4AAa W3 93.2(3) . .
W9a O4AAa W4 93.5(3) . .
SB1a O4AAa W4 116.0(4) . .
W5a O13a W4 153.2(5) . .
W3a O11a W4 119.9(4) . .
N4 C6 C1 121.3(11) . .
N4 C6 C5 122.4(13) . .
C5 C6 C1 116.2(11) . .
N4 C7 C8 119.7(13) . .
N4 C7 C12 122.3(13) . .
C12 C7 C8 118.0(12) . .
C9 C8 C7 120.4(14) . .
C8 C9 C10 120.6(13) . .
C11 C10 C9 119.3(13) . .
C10 C11 C12 120.4(14) . .
N3 C12 C7 116.5(12) . .
N3 C12 C11 122.3(13) . .
C11 C12 C7 121.1(12) . .
C38 N13 C37 106.8(14) . .
C39 N13 C37 108.2(14) . .
SB1a O3AAa W5 114.7(4) . .
W1a O6a W5 118.7(4) . .
SB1a O3AAa W6 114.7(4) . .
W7a O15a W6 153.3(5) . .
C39 N13 C38 109.9(12) . .
W1a O7a W6 120.1(4) . .
W5a O3AAa W6 93.7(3) . .
W2a O2AAa W7 93.3(3) . .
SB1a O2AAa W7 115.0(4) . .
W8a O2AAa W7 93.2(3) . .
W8a O16a W7 118.0(4) . .
W2a O9a W7 120.4(4) . .
W9a O17a W8 152.7(5) . .
W2a O10a W8 118.9(5) . .
SB1a O2AAa W8 115.6(4) . .
W3a O12a W9 119.8(4) . .
W4a O18a W9 116.7(4) . .
SB1a O4AAa W9 114.8(4) . .
O23a ZN2a Zn1 40.8(2) . .
O22a ZN3a Zn1 40.1(2) . 2_655
W9a O23a Zn1 129.6(5) 2_655 .
W8a O22a Zn1 134.1(5) . 2_655
ZN2a O20a Zn1 98.6(4) . .
O35a ZN2a Zn1 120.9(3) . .
ZN3a ZN2a Zn1 120.89(6) . .
O21a ZN2a Zn1 120.9(2) . .
O36a ZN3a Zn1 118.0(3) . 2_655
ZN2a O23a Zn1 98.5(4) . .
O24a ZN2a Zn1 117.4(2) . .
O21a ZN3a Zn1 118.8(2) . 2_655
O24a ZN3a Zn1 118.2(2) . 2_655
ZN2a ZN3a Zn1 120.07(6) . 2_655
ZN3a O19a Zn1 98.7(4) 2_655 .
O20a ZN2a Zn1 41.1(2) . .
W5a O19a Zn1 127.3(4) . .
O19a ZN3a Zn1 41.1(2) 2_655 2_655
W4a O24a Zn2 124.4(5) 2_655 .
O22a ZN3a Zn2 117.7(3) . .
O36a ZN3a Zn2 121.8(3) . .
O24a ZN3a Zn2 41.2(2) . .
O19a ZN1a Zn2 116.7(2) . .
W7a O21a Zn2 132.6(5) . .
O34a ZN1a Zn2 117.2(3) . .
ZN3a O24a Zn2 98.3(4) . .
O23a ZN1a Zn2 40.7(2) . .
O20a ZN1a Zn2 40.3(2) . .
W9a O23a Zn2 129.9(4) 2_655 .
O22a ZN1a Zn2 118.3(3) 2_655 .
ZN3a O21a Zn2 98.6(4) . .
O19a ZN3a Zn2 118.8(2) 2_655 .
O21a ZN3a Zn2 40.8(3) . .
O20a ZN2a Zn3 117.9(2) . .
O22a ZN1a Zn3 40.7(2) 2_655 2_655
O23a ZN1a Zn3 117.7(3) . 2_655
O20a ZN1a Zn3 115.3(2) . 2_655
O24a ZN2a Zn3 40.4(2) . .
ZN1a O22a Zn3 99.2(4) 2_655 .
O23a ZN2a Zn3 117.5(3) . .
O34a ZN1a Zn3 123.8(3) . 2_655
ZN2a ZN1a Zn3 118.99(6) . 2_655
O21a ZN2a Zn3 40.6(2) . .
O35a ZN2a Zn3 118.0(3) . .
W8a O22a Zn3 124.8(4) . .
W4a O24a Zn3 135.2(5) 2_655 .
W7a O21a Zn3 127.9(5) . .
O19a ZN1a Zn3 40.2(2) . 2_655
W5a O19a Zn3 133.0(4) . 2_655
O4AAa SB1a O3AA 90.9(4) . .
O5AAa W1a O3AA 85.7(3) . .
O7a W1a O3AA 73.8(3) . .
O6a W1a O3AA 74.2(3) . .
O19a W5a O3AA 85.9(3) . .
O13a W5a O3AA 86.0(3) . .
O6a W5a O3AA 73.7(3) . .
O6AAa W1a O3AA 86.6(3) . .
O29a W5a O3AA 167.0(4) . .
O14a W5a O3AA 74.3(3) . .
O25a W1a O3AA 170.6(4) . .
O9a W2a O2AA 73.5(3) . .
O10a W2a O2AA 74.0(4) . .
O4AAa SB1a O2AA 91.3(3) . .
O9a W7a O2AA 72.9(3) . .
O22a W8a O2AA 83.7(4) . .
O15a W7a O2AA 85.7(3) . .
O26a W2a O2AA 170.6(4) . .
O17a W8a O2AA 85.5(3) . .
O8a W2a O2AA 86.2(3) . .
O16a W7a O2AA 73.4(3) . .
O32a W8a O2AA 170.9(4) . .
O10a W8a O2AA 73.6(3) . .
O21a W7a O2AA 83.9(3) . .
O31a W7a O2AA 168.1(4) . .
O16a W8a O2AA 75.2(3) . .
O3AAa SB1a O2AA 91.3(4) . .
C39 N13 C40 112.1(16) . .
C40 N13 C37 110.2(17) . .
C40 N13 C38 109.4(13) . .
C13 N7 C24 123.5(12) . .
C18 N8 C19 120.2(13) . .
N7 C13 C14 123.0(13) . .
N7 C13 C18 117.1(11) . .
C14 C13 C18 119.9(12) . .
C15 C14 C13 121.0(14) . .
N5 C15 C16 117.3(12) . .
C14 C15 N5 121.9(14) . .
C14 C15 C16 120.8(13) . .
N6 C16 C15 119.5(12) . .
N6 C16 C17 123.4(13) . .
C17 C16 C15 117.1(12) . .
C16 C17 C18 124.8(14) . .
N8 C18 C13 121.0(12) . .
N8 C18 C17 122.7(13) . .
C17 C18 C13 116.3(12) . .
N8 C19 C20 120.6(13) . .
N8 C19 C24 121.7(12) . .
C20 C19 C24 117.7(12) . .
C21 C20 C19 120.4(14) . .
C20 C21 C22 119.3(13) . .
C23 C22 C21 122.2(14) . .
C22 C23 C24 119.1(15) . .
N7 C24 C19 116.5(12) . .
N7 C24 C23 122.2(13) . .
C23 C24 C19 121.3(13) . .
N12 C25 C26 120(2) . .
N12 C25 C30 121(2) . .
C30 C25 C26 119(2) . .
C27 C26 C25 120(2) . .
N9 C27 C26 121(2) . .
N9 C27 C28 117.5(19) . .
C26 C27 C28 121.3(19) . .
N10 C28 C27 121(2) . .
N10 C28 C29 120(2) . .
C29 C28 C27 118(2) . .
C28 C29 C30 121(2) . .
N11 C30 C25 120(2) . .
N11 C30 C29 120(2) . .
C29 C30 C25 120(2) . .
O5AAa W2a O2AA 85.7(3) . .
O6AAa W3a O4AA 87.2(3) . .
O27a W3a O4AA 170.3(4) . .
O12a W3a O4AA 73.4(4) . .
O8a W3a O4AA 85.0(3) . .
O13a W4a O4AA 84.2(3) . .
O24a W4a O4AA 83.8(3) 2_655 .
O18a W4a O4AA 75.5(3) . .
O17a W9a O4AA 87.2(4) . .
O33a W9a O4AA 168.3(4) . .
O11a W4a O4AA 73.8(3) . .
O28a W4a O4AA 172.3(4) . .
O11a W3a O4AA 74.3(3) . .
O23a W9a O4AA 82.6(4) 2_655 .
O12a W9a O4AA 73.6(3) . .
O18a W9a O4AA 74.1(3) . .
O8a W2a O5AA 86.8(4) . .
O10a W2a O5AA 159.3(4) . .
O9a W2a O5AA 88.1(4) . .
O26a W2a O5AA 100.9(4) . .
O25a W1a O5AA 100.6(4) . .
O25a W1a O6AA 100.7(4) . .
O7a W1a O6AA 160.1(4) . .
O11a W3a O6AA 88.5(4) . .
O6a W1a O6AA 87.2(4) . .
O27a W3a O6AA 101.2(4) . .
O5AAa W1a O6AA 86.9(4) . .
O25a W1a O6 100.0(4) . .
O19a W5a O6 159.6(3) . .
O14a W5a O6 85.4(4) . .
O29a W5a O6 95.0(4) . .
O5AAa W1a O6 159.3(4) . .
O7a W1a O6 90.4(4) . .
O13a W5a O6 89.3(4) . .
O5AAa W1a O7 88.4(4) . .
O25a W1a O7 99.2(4) . .
O6AAa W3a O8 87.4(4) . .
O26a W2a O8 100.7(4) . .
O11a W3a O8 159.0(4) . .
O27a W3a O8 100.2(4) . .
O12a W3a O8 87.0(4) . .
O8a W2a O9 159.4(4) . .
O26a W2a O9 99.8(4) . .
O21a W7a O9 156.8(4) . .
O10a W2a O9 89.8(4) . .
O15a W7a O9 90.0(4) . .
O31a W7a O9 98.2(4) . .
O16a W8a O10 87.3(4) . .
O8a W2a O10 87.9(4) . .
O22a W8a O10 157.0(4) . .
O32a W8a O10 98.7(4) . .
O17a W8a O10 87.5(4) . .
O26a W2a O10 99.8(4) . .
O18a W4a O11 87.6(4) . .
O27a W3a O11 100.8(4) . .
O28a W4a O11 99.3(4) . .
O13a W4a O11 86.8(4) . .
O24a W4a O11 157.2(3) 2_655 .
O6AAa W3a O12 160.1(4) . .
O27a W3a O12 98.6(4) . .
O11a W3a O12 90.0(4) . .
O33a W9a O12 98.9(4) . .
O23a W9a O12 156.0(4) 2_655 .
O17a W9a O12 91.1(4) . .
O29a W5a O13 100.6(4) . .
O18a W4a O13 159.7(3) . .
O24a W4a O13 87.0(4) 2_655 .
O19a W5a O13 90.5(4) . .
O28a W4a O13 99.0(4) . .
O29a W5a O14 98.8(4) . .
O13a W5a O14 160.3(4) . .
O19a W5a O14 87.9(4) . .
O31a W7a O15 102.5(4) . .
O21a W7a O15 89.0(4) . .
O15a W7a O16 159.1(3) . .
O21a W7a O16 87.7(4) . .
O32a W8a O16 99.9(4) . .
O9a W7a O16 85.0(4) . .
O31a W7a O16 98.3(4) . .
O22a W8a O16 90.6(4) . .
O32a W8a O17 99.2(4) . .
O22a W8a O17 87.0(4) . .
O16a W8a O17 160.7(4) . .
O33a W9a O17 102.1(4) . .
O23a W9a O17 90.9(4) 2_655 .
O28a W4a O18 101.2(4) . .
O23a W9a O18 86.2(4) 2_655 .
O12a W9a O18 84.3(3) . .
O33a W9a O18 96.6(4) . .
O24a W4a O18 90.7(4) 2_655 .
O17a W9a O18 161.2(4) . .
O24a ZN3a O19 90.4(3) . 2_655
O23a ZN1a O19 145.2(4) . .
O20a ZN1a O19 88.5(3) . .
O36a ZN3a O19 102.0(4) . 2_655
O21a ZN3a O19 148.2(3) . 2_655
O34a ZN1a O19 112.2(4) . .
O22a ZN1a O19 79.6(3) 2_655 .
O29a W5a O19 105.0(4) . .
O22a ZN1a O20 144.5(4) 2_655 .
O34a ZN1a O20 108.6(4) . .
O35a ZN2a O20 104.6(4) . .
O23a ZN1a O20 80.1(3) . .
O31a W7a O21 104.6(4) . .
O24a ZN3a O21 80.5(4) . .
O35a ZN2a O21 100.1(4) . .
O20a ZN2a O21 91.6(3) . .
O36a ZN3a O21 109.8(4) . .
O34a ZN1a O22 106.9(4) . 2_655
O36a ZN3a O22 108.3(4) . .
O21a ZN3a O22 90.8(4) . .
O24a ZN3a O22 146.3(3) . .
O19a ZN3a O22 79.9(3) 2_655 .
O32a W8a O22 104.2(4) . .
O35a ZN2a O23 111.8(4) . .
O34a ZN1a O23 102.5(4) . .
O33a W9a O23 104.1(4) . 2_655
O22a ZN1a O23 90.9(3) 2_655 .
O20a ZN2a O23 81.0(3) . .
O21a ZN2a O23 148.1(3) . .
O36a ZN3a O24 105.3(4) . .
O23a ZN2a O24 89.0(3) . .
O35a ZN2a O24 109.8(4) . .
O20a ZN2a O24 145.4(3) . .
O21a ZN2a O24 79.6(3) . .
O28a W4a O24 103.3(4) . 2_655
C33b C32b C31 149(3) . 2_765
C31b C32b C31 30(2) . 2_765
C33b C32b C31 119(3) . .
C32b C31b C32 150(2) . 2_765
C36b C31b C32 119(3) 2_765 .
C36b C31b C32 91(3) 2_765 2_765
C35b C34b C33 122(3) . .
C32b C33b C34 120(3) . .
C31b C36b C35 120(3) 2_765 2_765
C34b C35b C36 120(3) . 2_765
O14a W6 O3AA 74.1(3) . .
O15a W6 O3AA 85.7(3) . .
O20a W6 O3AA 83.3(3) . .
O7a W6 O3AA 73.0(3) . .
O30a W6 O3AA 168.7(4) . .
O14a W6 O7 85.9(3) . .
O15a W6 O7 87.8(4) . .
O20a W6 O7 156.3(4) . .
O30a W6 O7 98.9(4) . .
O20a W6 O14 88.8(4) . .
O15a W6 O14 159.8(4) . .
O30a W6 O14 97.8(4) . .
O20a W6 O15 89.3(4) . .
O30a W6 O15 102.1(4) . .
O30a W6 O20 104.7(4) . .
W6 O3AAa W1 93.1(3) . .
W6 O14a W5 117.5(5) . .
W6 O20a Zn1 126.1(4) . .
W6 O20a Zn2 132.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O24a W4 1.867(8) 2_655
O23a W9 1.848(9) 2_655
O22a Zn1 2.037(8) 2_655
ZN3a Zn1 3.121(2) 2_655
ZN1a Zn2 3.114(2) .
ZN1a Zn3 3.121(2) 2_655
O19a Zn3 2.038(8) 2_655
ZN2a Zn3 3.089(2) .
W1a O3AA 2.301(9) .
SB1a O3AA 1.968(9) .
W5a O3AA 2.270(8) .
W8a O2AA 2.276(9) .
W7a O2AA 2.306(8) .
W2a O2AA 2.294(9) .
SB1a O2AA 1.976(8) .
W3a O4AA 2.320(9) .
W4a O4AA 2.294(8) .
W9a O4AA 2.285(9) .
SB1a O4AA 1.949(9) .
W2a O5AA 1.930(11) .
W1a O5AA 1.876(10) .
W3a O6AA 1.907(10) .
W1a O6AA 1.915(9) .
W1a O6 1.900(8) .
W5a O6 1.967(9) .
W1a O7 1.891(9) .
W3a O8 1.924(9) .
W2a O8 1.898(9) .
W7a O9 1.937(9) .
W2a O9 1.917(9) .
W2a O10 1.910(9) .
W8a O10 1.955(9) .
W4a O11 1.949(9) .
W3a O11 1.884(8) .
W9a O12 1.950(9) .
W3a O12 1.920(8) .
W5a O13 1.897(9) .
W4a O13 1.934(9) .
W5a O14 1.952(8) .
W7a O15 1.919(9) .
W7a O16 1.973(9) .
W8a O16 1.911(9) .
W9a O17 1.901(9) .
W8a O17 1.945(9) .
W4a O18 1.911(9) .
W9a O18 2.004(8) .
ZN3a O19 2.038(8) 2_655
W5a O19 1.842(9) .
ZN1a O19 2.076(8) .
ZN1a O20 2.072(8) .
ZN2a O20 2.035(8) .
ZN2a O21 2.041(9) .
W7a O21 1.872(9) .
ZN3a O21 2.034(9) .
ZN1a O22 2.037(8) 2_655
W8a O22 1.857(9) .
ZN3a O22 2.062(9) .
W9a O23 1.848(9) 2_655
ZN2a O23 2.054(8) .
ZN1a O23 2.057(8) .
ZN3a O24 2.025(9) .
W4a O24 1.867(8) 2_655
ZN2a O24 2.058(9) .
W1a O25 1.716(9) .
W2a O26 1.741(9) .
W3a O27 1.723(10) .
W4a O28 1.739(8) .
W5a O29 1.726(9) .
W7a O31 1.728(8) .
W8a O32 1.715(10) .
W9a O33 1.703(10) .
ZN1a O34 1.977(10) .
ZN2a O35 1.974(9) .
ZN3a O36 1.998(9) .
C36b C31 1.42(4) 2_765
C32b C31 1.78(5) 2_765
C31b C32 1.43(5) .
C31b C32 1.78(5) 2_765
C32b C33 1.40(4) .
C33b C34 1.42(4) .
C36b C35 1.43(4) 2_765
C34b C35 1.34(4) .
C35b C36 1.43(4) 2_765
C31b C36 1.42(4) 2_765
W6 O3AA 2.288(8) .
W6 O7 1.955(8) .
W6 O14 1.938(8) .
W6 O15 1.923(9) .
W6 O20 1.838(9) .
W6 O30 1.708(9) .
W6 W7B 2.99(3) .
N1 C3 1.340(16) .
N2 C4 1.338(17) .
N3 C1 1.350(15) .
N3 C12 1.363(16) .
N4 C6 1.314(16) .
N4 C7 1.349(17) .
C1 C2 1.392(17) .
C1 C6 1.449(18) .
C2 C3 1.386(18) .
C3 C4 1.421(19) .
C4 C5 1.382(17) .
C5 C6 1.417(17) .
C7 C8 1.426(19) .
C7 C12 1.41(2) .
C8 C9 1.343(19) .
C9 C10 1.44(2) .
C10 C11 1.366(18) .
C11 C12 1.378(18) .
N13 C37 1.53(2) .
N13 C38 1.510(18) .
N13 C39 1.45(2) .
N13 C40 1.48(3) .
N5 C15 1.341(17) .
N6 C16 1.327(16) .
N7 C13 1.354(16) .
N7 C24 1.366(16) .
N8 C18 1.314(16) .
N8 C19 1.367(17) .
C13 C14 1.402(18) .
C13 C18 1.471(19) .
C14 C15 1.329(18) .
C15 C16 1.486(19) .
C16 C17 1.350(18) .
C17 C18 1.384(18) .
C19 C20 1.416(19) .
C19 C24 1.44(2) .
C20 C21 1.380(19) .
C21 C22 1.41(2) .
C22 C23 1.36(2) .
C23 C24 1.380(19) .
N9 C27 1.36(3) .
N10 C28 1.37(2) .
N11 C30 1.32(4) .
N12 C25 1.37(3) .
C25 C26 1.419(18) .
C25 C30 1.416(18) .
C26 C27 1.414(17) .
C27 C28 1.418(18) .
C28 C29 1.408(18) .
C29 C30 1.414(18) .
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_4
O25a W1a O5AAa W2a 126.0(11) . .
O7a W1a O5AAa W2a -135.0(11) . .
O6a W1a O5AAa W2a -47.9(18) . .
O6AAa W1a O5AAa W2a 25.7(11) . .
O3AAa W1a O5AAa W2a -61.1(11) . .
O25a W1a O6a W5a 171.9(5) . .
O5AAa W1a O6a W5a -14.2(14) . .
O7a W1a O6a W5a 72.5(5) . .
O6AAa W1a O6a W5a -87.7(5) . .
O3AAa W1a O6a W5a -0.5(4) . .
O25a W1a O7a W6 -172.4(5) . .
O5AAa W1a O7a W6 87.2(5) . .
O6a W1a O7a W6 -72.2(5) . .
O6AAa W1a O7a W6 10.7(13) . .
O3AAa W1a O7a W6 1.2(4) . .
O26a W2a O8a W3a 123.8(10) . .
O10a W2a O8a W3a -136.6(11) . .
O9a W2a O8a W3a -52.6(18) . .
O5AAa W2a O8a W3a 23.3(10) . .
O2AAa W2a O8a W3a -62.5(10) . .
O27a W3a O11a W4a -169.2(5) . .
O6AAa W3a O11a W4a 89.8(5) . .
O12a W3a O11a W4a -70.4(5) . .
O8a W3a O11a W4a 11.3(14) . .
O4AAa W3a O11a W4a 2.3(5) . .
O29a W5a O13a W4a 132.7(11) . .
O19a W5a O13a W4a 27.3(11) . .
O14a W5a O13a W4a -58.0(17) . .
O6a W5a O13a W4a -132.3(11) . .
O3AAa W5a O13a W4a -58.6(11) . .
O29a W5a O19a ZN3a -71.5(7) . 2_655
O13a W5a O19a ZN3a 29.6(6) . 2_655
O14a W5a O19a ZN3a -170.0(6) . 2_655
O6a W5a O19a ZN3a 119.1(9) . 2_655
O3AAa W5a O19a ZN3a 115.6(6) . 2_655
O29a W5a O19a ZN1a 94.5(6) . .
O13a W5a O19a ZN1a -164.4(5) . .
O14a W5a O19a ZN1a -4.1(5) . .
O6a W5a O19a ZN1a -74.9(12) . .
O3AAa W5a O19a ZN1a -78.5(5) . .
O30a W6 O20a ZN2a 68.8(7) . .
O15a W6 O20a ZN2a -33.5(6) . .
O14a W6 O20a ZN2a 166.6(6) . .
O7a W6 O20a ZN2a -116.5(8) . .
O3AAa W6 O20a ZN2a -119.3(6) . .
O30a W6 O20a ZN1a -87.7(6) . .
O15a W6 O20a ZN1a 169.9(5) . .
O14a W6 O20a ZN1a 10.1(5) . .
O7a W6 O20a ZN1a 87.0(10) . .
O3AAa W6 O20a ZN1a 84.2(5) . .
O31a W7a O21a ZN3a 93.4(6) . .
O15a W7a O21a ZN3a -163.9(6) . .
O9a W7a O21a ZN3a -76.2(11) . .
O16a W7a O21a ZN3a -4.6(5) . .
O2AAa W7a O21a ZN3a -78.1(5) . .
O31a W7a O21a ZN2a -73.0(7) . .
O15a W7a O21a ZN2a 29.6(6) . .
O9a W7a O21a ZN2a 117.3(9) . .
O16a W7a O21a ZN2a -171.0(6) . .
O2AAa W7a O21a ZN2a 115.4(6) . .
O32a W8a O22a ZN1a 66.7(7) . 2_655
O16a W8a O22a ZN1a 167.1(7) . 2_655
O17a W8a O22a ZN1a -32.0(7) . 2_655
O10a W8a O22a ZN1a -108.5(10) . 2_655
O2AAa W8a O22a ZN1a -117.8(6) . 2_655
O32a W8a O22a ZN3a -94.0(6) . .
O16a W8a O22a ZN3a 6.4(6) . .
O17a W8a O22a ZN3a 167.2(6) . .
O10a W8a O22a ZN3a 90.8(10) . .
O2AAa W8a O22a ZN3a 81.4(5) . .
C12 N3 C1 C2 179.4(12) . .
C12 N3 C1 C6 -2.7(18) . .
N3 C1 C2 C3 -179.5(12) . .
C6 C1 C2 C3 2.8(19) . .
C1 C2 C3 N1 178.5(12) . .
C1 C2 C3 C4 -2.6(19) . .
N1 C3 C4 N2 -2(2) . .
C2 C3 C4 N2 179.1(12) . .
N1 C3 C4 C5 -178.9(12) . .
C2 C3 C4 C5 2.3(19) . .
N2 C4 C5 C6 -179.0(12) . .
C3 C4 C5 C6 -2.1(19) . .
C7 N4 C6 C5 -177.9(12) . .
C7 N4 C6 C1 -0.4(19) . .
C4 C5 C6 N4 179.8(12) . .
C4 C5 C6 C1 2.2(18) . .
N3 C1 C6 N4 2.0(19) . .
C2 C1 C6 N4 179.9(12) . .
N3 C1 C6 C5 179.7(11) . .
C2 C1 C6 C5 -2.5(18) . .
C6 N4 C7 C12 -0.6(19) . .
C6 N4 C7 C8 -177.7(12) . .
N4 C7 C8 C9 177.4(12) . .
C12 C7 C8 C9 0(2) . .
C7 C8 C9 C10 4(2) . .
C8 C9 C10 C11 -5(2) . .
C9 C10 C11 C12 2.6(19) . .
C1 N3 C12 C11 -178.5(12) . .
C1 N3 C12 C7 1.8(18) . .
C10 C11 C12 N3 -178.5(12) . .
C10 C11 C12 C7 1.2(19) . .
N4 C7 C12 N3 -0.1(19) . .
C8 C7 C12 N3 177.1(12) . .
N4 C7 C12 C11 -179.8(12) . .
C8 C7 C12 C11 -2.6(19) . .
C24 N7 C13 C14 179.3(13) . .
C24 N7 C13 C18 1.6(19) . .
N7 C13 C14 C15 -179.3(13) . .
C18 C13 C14 C15 -2(2) . .
C13 C14 C15 N5 -177.2(13) . .
C13 C14 C15 C16 2(2) . .
C14 C15 C16 N6 177.7(12) . .
N5 C15 C16 N6 -2.7(18) . .
C14 C15 C16 C17 -2.0(19) . .
N5 C15 C16 C17 177.6(12) . .
N6 C16 C17 C18 -178.6(13) . .
C15 C16 C17 C18 1(2) . .
C19 N8 C18 C17 -179.6(12) . .
C19 N8 C18 C13 1.2(19) . .
C16 C17 C18 N8 -179.8(13) . .
C16 C17 C18 C13 -1(2) . .
N7 C13 C18 N8 -2.2(19) . .
C14 C13 C18 N8 -179.9(12) . .
N7 C13 C18 C17 178.5(11) . .
C14 C13 C18 C17 0.8(18) . .
C18 N8 C19 C20 178.7(13) . .
C18 N8 C19 C24 0(2) . .
N8 C19 C20 C21 -179.7(13) . .
C24 C19 C20 C21 -1(2) . .
C19 C20 C21 C22 2(2) . .
C20 C21 C22 C23 -1(2) . .
C21 C22 C23 C24 0(2) . .
C13 N7 C24 C23 -179.7(13) . .
C13 N7 C24 C19 -0.2(19) . .
C22 C23 C24 N7 179.7(14) . .
C22 C23 C24 C19 0(2) . .
N8 C19 C24 N7 -1(2) . .
C20 C19 C24 N7 -179.3(12) . .
N8 C19 C24 C23 178.6(13) . .
C20 C19 C24 C23 0(2) . .
C36b C31b C32b C33b 2(5) 2_765 .
C32b C31b C32b C33b 179(4) 2_765 .
C36b C31b C32b C31b -177(7) 2_765 2_765
C32b C31b C32b C31b 0.003(6) 2_765 2_765
C31b C32b C33b C34b -2(4) . .
C31b C32b C33b C34b -1(7) 2_765 .
C32b C33b C34b C35b 3(4) . .
C33b C34b C35b C36b -4(4) . 2_765
N12 C25 C26 C27 -177(2) . .
C30 C25 C26 C27 0(4) . .
C25 C26 C27 N9 179(3) . .
C25 C26 C27 C28 -6(4) . .
N9 C27 C28 N10 -5(4) . .
C26 C27 C28 N10 -180(3) . .
N9 C27 C28 C29 -177(3) . .
C26 C27 C28 C29 8(4) . .
N10 C28 C29 C30 -176(3) . .
C27 C28 C29 C30 -4(4) . .
C28 C29 C30 N11 177(3) . .
C28 C29 C30 C25 -2(4) . .
N12 C25 C30 N11 1(4) . .
C26 C25 C30 N11 -175(3) . .
N12 C25 C30 C29 -179(3) . .
C26 C25 C30 C29 4(4) . .
