#------------------------------------------------------------------------------
#$Date: 2017-09-23 05:22:52 +0300 (Sat, 23 Sep 2017) $
#$Revision: 201193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/43/7044311.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_7044311
loop_
_publ_author_name
'Dong, Bao-Xia'
'Hua-Bo, Chen'
'Wu, Yi-Chen'
'Zhao, Juan'
'Teng, Yun-Lei'
'Liu, Wen-long'
'Li, Zong-Wei'
_publ_section_title
;
 Construction of (3,6)-connected Polyoxometalate-Based Metal-Organic
 Frameworks (POMOFs) from Triangular Carboxylate and Dimerized
 Zn4-ε-Keggin
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03452K
_journal_year                    2017
_chemical_formula_sum            'C69 H125 Mo12 N3 O46 P Zn4'
_chemical_formula_weight         3176.45
_chemical_name_common            YZU-105
_chemical_name_systematic        '[TBA]3[H3PMo12O40][Zn4L1] '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-10 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.481(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3103(15)
_cell_length_b                   28.272(3)
_cell_length_c                   23.888(2)
_cell_measurement_reflns_used    24065
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.00
_cell_volume                     10447.3(17)
_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            114225
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             6268
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         24065
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+35.0452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                20272
_reflns_number_total             24065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03452k2.cif
_cod_data_source_block           ds
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        10447.4(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7044311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.45088(2) 0.600838(11) 0.499727(15) 0.01560(8) Uani 1 1 d .
Mo2 Mo 0.57397(2) 0.662523(11) 0.619638(15) 0.01494(8) Uani 1 1 d .
Mo3 Mo 0.61564(2) 0.544634(12) 0.610827(15) 0.01510(8) Uani 1 1 d .
Mo4 Mo 0.28939(2) 0.577771(12) 0.481991(15) 0.01774(8) Uani 1 1 d .
Mo5 Mo 0.58182(2) 0.479903(12) 0.678686(15) 0.01717(8) Uani 1 1 d .
Mo6 Mo 0.37524(2) 0.444052(11) 0.665385(15) 0.01559(8) Uani 1 1 d .
Mo7 Mo 0.22577(2) 0.494128(12) 0.563686(15) 0.01618(8) Uani 1 1 d .
Mo8 Mo 0.47944(2) 0.691125(12) 0.712726(15) 0.01676(8) Uani 1 1 d .
Mo9 Mo 0.26825(2) 0.656674(13) 0.682120(17) 0.02190(8) Uani 1 1 d .
Mo10 Mo 0.18369(2) 0.609287(13) 0.588158(17) 0.02112(8) Uani 1 1 d .
Mo11 Mo 0.44012(3) 0.601611(13) 0.797119(16) 0.02239(9) Uani 1 1 d .
Mo12 Mo 0.47752(2) 0.513750(13) 0.784581(16) 0.02096(8) Uani 1 1 d .
Zn1 Zn 0.25457(3) 0.529700(18) 0.70890(2) 0.02360(11) Uani 1 1 d .
Zn2 Zn 0.35066(3) 0.688441(17) 0.56498(2) 0.02100(11) Uani 1 1 d .
Zn3 Zn 0.62821(3) 0.596494(17) 0.74946(2) 0.02077(11) Uani 1 1 d .
Zn4 Zn 0.42042(3) 0.476313(16) 0.53500(2) 0.01595(10) Uani 1 1 d .
P1 P 0.41348(6) 0.57345(3) 0.64109(4) 0.01385(19) Uani 1 1 d .
O1 O 0.40445(18) 0.61194(10) 0.68553(12) 0.0188(6) Uani 1 1 d .
O2 O 0.44513(18) 0.52718(10) 0.67570(12) 0.0188(6) Uani 1 1 d .
O3 O 0.47984(18) 0.58854(9) 0.60980(12) 0.0168(6) Uani 1 1 d .
O4 O 0.32396(18) 0.56677(10) 0.59367(12) 0.0179(6) Uani 1 1 d .
O5 O 0.2884(2) 0.74687(12) 0.53546(16) 0.0340(8) Uani 1 1 d .
O6 O 0.1891(3) 0.70001(12) 0.47494(17) 0.0425(9) Uani 1 1 d .
O7 O -0.2851(2) 0.97072(12) 0.33903(15) 0.0366(8) Uani 1 1 d .
O8 O 0.7374(2) 0.60248(12) 0.81205(14) 0.0320(8) Uani 1 1 d .
O9 O -0.2082(3) 1.08133(13) 0.69720(17) 0.0422(9) Uani 1 1 d .
O10 O 0.1839(2) 0.51187(13) 0.75613(15) 0.0371(8) Uani 1 1 d .
O11 O 0.1886(2) 0.69069(12) 0.68972(16) 0.0345(8) Uani 1 1 d .
O12 O 0.4041(2) 0.45922(11) 0.74383(13) 0.0258(7) Uani 1 1 d .
O13 O 0.5265(2) 0.74411(11) 0.73166(15) 0.0333(8) Uani 1 1 d .
O14 O 0.2494(2) 0.58262(11) 0.40897(14) 0.0268(7) Uani 1 1 d .
O15 O 0.48465(19) 0.43356(10) 0.66487(13) 0.0217(6) Uani 1 1 d .
O16 O 0.4935(2) 0.66210(11) 0.78329(13) 0.0257(7) Uani 1 1 d .
O17 O 0.3223(2) 0.63684(11) 0.76973(13) 0.0252(7) Uani 1 1 d .
O18 O 0.6369(2) 0.71071(11) 0.62557(15) 0.0301(7) Uani 1 1 d .
O19 O 0.57966(19) 0.48267(10) 0.76478(12) 0.0203(6) Uani 1 1 d .
O20 O 0.4473(2) 0.61109(10) 0.43023(13) 0.0244(6) Uani 1 1 d .
O21 O 0.23695(19) 0.51690(10) 0.49553(13) 0.0213(6) Uani 1 1 d .
O22 O 0.5026(2) 0.49548(12) 0.85436(14) 0.0339(8) Uani 1 1 d .
O23 O 0.46311(19) 0.69099(10) 0.62604(13) 0.0207(6) Uani 1 1 d .
O24 O 0.4582(2) 0.60352(12) 0.86958(15) 0.0348(8) Uani 1 1 d .
O25 O 0.3642(2) 0.70393(10) 0.69670(14) 0.0252(7) Uani 1 1 d .
O26 O 0.64855(19) 0.61349(10) 0.62777(13) 0.0205(6) Uani 1 1 d .
O27 O 0.35316(18) 0.63689(10) 0.51013(13) 0.0201(6) Uani 1 1 d .
O28 O 0.70825(19) 0.52282(10) 0.60574(14) 0.0244(6) Uani 1 1 d .
O29 O 0.6651(2) 0.44338(11) 0.68825(14) 0.0266(7) Uani 1 1 d .
O30 O 0.19018(18) 0.61035(10) 0.50368(13) 0.0216(6) Uani 1 1 d .
O31 O 0.51997(19) 0.65700(10) 0.54087(13) 0.0212(6) Uani 1 1 d .
O32 O 0.2224(2) 0.59238(10) 0.67195(13) 0.0244(6) Uani 1 1 d .
O33 O 0.3672(2) 0.54622(10) 0.76833(13) 0.0237(6) Uani 1 1 d .
O34 O 0.56205(17) 0.56443(9) 0.52610(12) 0.0156(5) Uani 1 1 d .
O35 O 0.57755(19) 0.65268(10) 0.70383(13) 0.0207(6) Uani 1 1 d .
O36 O 0.26424(19) 0.66213(10) 0.60033(13) 0.0214(6) Uani 1 1 d .
O37 O 0.54134(19) 0.57240(10) 0.78539(13) 0.0212(6) Uani 1 1 d .
O38 O 0.34153(18) 0.46261(10) 0.57999(12) 0.0193(6) Uani 1 1 d .
O39 O 0.53314(17) 0.49252(9) 0.59392(12) 0.0163(5) Uani 1 1 d .
O40 O 0.27091(19) 0.48529(10) 0.65137(13) 0.0221(6) Uani 1 1 d .
O41 O 0.62993(18) 0.54370(10) 0.69552(12) 0.0181(6) Uani 1 1 d .
O42 O 0.39461(18) 0.53997(9) 0.49942(12) 0.0172(6) Uani 1 1 d .
O43 O 0.15582(19) 0.54109(11) 0.57539(14) 0.0251(7) Uani 1 1 d .
O44 O 0.3325(2) 0.38981(11) 0.66221(15) 0.0294(7) Uani 1 1 d .
O45 O 0.1586(2) 0.44818(11) 0.54134(15) 0.0303(7) Uani 1 1 d .
O46 O 0.0858(2) 0.63308(12) 0.57501(16) 0.0357(8) Uani 1 1 d .
C1 C 0.2123(3) 0.73839(17) 0.5008(2) 0.0313(11) Uani 1 1 d .
C2 C 0.1467(3) 0.77696(16) 0.4908(2) 0.0281(10) Uani 1 1 d .
C3 C 0.0607(3) 0.76713(18) 0.4617(3) 0.0400(13) Uani 1 1 d .
H3A H 0.0442 0.7360 0.4474 0.048 Uiso 1 1 calc R
C4 C -0.0015(3) 0.80182(19) 0.4530(3) 0.0409(13) Uani 1 1 d .
H4A H -0.0603 0.7943 0.4331 0.049 Uiso 1 1 calc R
C5 C 0.0207(3) 0.84784(17) 0.4731(2) 0.0282(10) Uani 1 1 d .
C6 C 0.1075(3) 0.85774(17) 0.5017(2) 0.0323(11) Uani 1 1 d .
H6A H 0.1243 0.8889 0.5155 0.039 Uiso 1 1 calc R
C7 C 0.1699(3) 0.82263(17) 0.5104(2) 0.0323(11) Uani 1 1 d .
H7A H 0.2289 0.8300 0.5299 0.039 Uiso 1 1 calc R
C8 C -0.0471(3) 0.88475(17) 0.4649(2) 0.0288(10) Uani 1 1 d .
C9 C -0.0472(3) 0.91359(17) 0.5128(2) 0.0303(10) Uani 1 1 d .
H9A H -0.0030 0.9098 0.5496 0.036 Uiso 1 1 calc R
C10 C -0.1108(3) 0.94746(16) 0.50737(19) 0.0273(10) Uani 1 1 d .
C11 C -0.1733(3) 0.95369(17) 0.4526(2) 0.0288(10) Uani 1 1 d .
H11A H -0.2155 0.9778 0.4477 0.035 Uiso 1 1 calc R
C12 C -0.1749(3) 0.92531(16) 0.40522(19) 0.0258(9) Uani 1 1 d .
C13 C -0.1130(3) 0.89058(17) 0.4116(2) 0.0291(10) Uani 1 1 d .
H13A H -0.1154 0.8705 0.3792 0.035 Uiso 1 1 calc R
C14 C -0.2466(3) 0.93269(17) 0.3478(2) 0.0268(10) Uani 1 1 d .
C15 C -0.1181(3) 0.97341(17) 0.55959(19) 0.0277(10) Uani 1 1 d .
C16 C -0.1456(4) 1.01993(18) 0.5555(2) 0.0358(12) Uani 1 1 d .
H16A H -0.1527 1.0370 0.5200 0.043 Uiso 1 1 calc R
C17 C -0.1631(4) 1.04197(17) 0.6023(2) 0.0348(11) Uani 1 1 d .
H17A H -0.1808 1.0741 0.5989 0.042 Uiso 1 1 calc R
C18 C -0.1550(3) 1.01768(17) 0.6539(2) 0.0274(10) Uani 1 1 d .
C19 C -0.1247(3) 0.97181(18) 0.6591(2) 0.0314(11) Uani 1 1 d .
H19A H -0.1169 0.9550 0.6948 0.038 Uiso 1 1 calc R
C20 C -0.1055(3) 0.94996(18) 0.6131(2) 0.0323(11) Uani 1 1 d .
H20A H -0.0834 0.9186 0.6179 0.039 Uiso 1 1 calc R
C21 C -0.1842(3) 1.03972(18) 0.7018(2) 0.0301(10) Uani 1 1 d .
C22 C 0.2282(4) 0.6822(2) 0.3470(3) 0.0434(13) Uani 1 1 d .
H22A H 0.2306 0.6486 0.3361 0.052 Uiso 1 1 calc R
H22B H 0.2526 0.6845 0.3905 0.052 Uiso 1 1 calc R
C23 C 0.1340(4) 0.6974(2) 0.3288(3) 0.0551(16) Uani 1 1 d .
H23A H 0.1286 0.7257 0.3518 0.066 Uiso 1 1 calc R
H23B H 0.1146 0.7061 0.2865 0.066 Uiso 1 1 calc R
C24 C 0.0766(4) 0.6587(3) 0.3389(4) 0.069(2) Uani 1 1 d DU
H24A H 0.0856 0.6296 0.3185 0.083 Uiso 1 1 calc R
H24B H 0.0931 0.6517 0.3816 0.083 Uiso 1 1 calc R
C25 C -0.0171(5) 0.6721(4) 0.3167(6) 0.123(5) Uani 1 1 d D
H25A H -0.0521 0.6459 0.3237 0.185 Uiso 1 1 calc R
H25B H -0.0339 0.6786 0.2743 0.185 Uiso 1 1 calc R
H25C H -0.0265 0.7003 0.3375 0.185 Uiso 1 1 calc R
C26 C 0.2490(4) 0.7103(2) 0.2530(2) 0.0453(14) Uani 1 1 d .
H26A H 0.1968 0.7306 0.2409 0.054 Uiso 1 1 calc R
H26B H 0.2922 0.7248 0.2371 0.054 Uiso 1 1 calc R
C27 C 0.2253(6) 0.6624(2) 0.2248(3) 0.067(2) Uani 1 1 d .
H27A H 0.1856 0.6461 0.2424 0.080 Uiso 1 1 calc R
H27B H 0.2780 0.6429 0.2321 0.080 Uiso 1 1 calc R
C28 C 0.1818(6) 0.6681(3) 0.1590(3) 0.085(3) Uani 1 1 d .
H28A H 0.1779 0.6367 0.1399 0.102 Uiso 1 1 calc R
H28B H 0.2184 0.6885 0.1429 0.102 Uiso 1 1 calc R
C29 C 0.0918(7) 0.6895(5) 0.1430(4) 0.124(4) Uani 1 1 d .
H29A H 0.0679 0.6929 0.1001 0.187 Uiso 1 1 calc R
H29B H 0.0950 0.7206 0.1617 0.187 Uiso 1 1 calc R
H29C H 0.0543 0.6686 0.1570 0.187 Uiso 1 1 calc R
C30 C 0.2878(4) 0.76231(19) 0.3379(2) 0.0422(13) Uani 1 1 d .
H30A H 0.3153 0.7806 0.3134 0.051 Uiso 1 1 calc R
H30B H 0.2277 0.7738 0.3287 0.051 Uiso 1 1 calc R
C31 C 0.3349(5) 0.7730(2) 0.4016(3) 0.0541(16) Uani 1 1 d .
H31A H 0.3972 0.7661 0.4102 0.065 Uiso 1 1 calc R
H31B H 0.3125 0.7525 0.4270 0.065 Uiso 1 1 calc R
C32 C 0.3233(6) 0.8243(3) 0.4153(3) 0.073(2) Uani 1 1 d .
H32A H 0.3319 0.8443 0.3836 0.088 Uiso 1 1 calc R
H32B H 0.2633 0.8291 0.4155 0.088 Uiso 1 1 calc R
C33 C 0.3851(7) 0.8401(4) 0.4739(4) 0.100(3) Uiso 1 1 d .
H33A H 0.3744 0.8734 0.4805 0.150 Uiso 1 1 calc R
H33B H 0.4447 0.8363 0.4736 0.150 Uiso 1 1 calc R
H33C H 0.3763 0.8208 0.5056 0.150 Uiso 1 1 calc R
C34 C 0.3735(4) 0.6888(2) 0.3413(3) 0.0476(15) Uani 1 1 d .
H34A H 0.3684 0.6552 0.3290 0.057 Uiso 1 1 calc R
H34B H 0.3936 0.6894 0.3850 0.057 Uiso 1 1 calc R
C35 C 0.4424(4) 0.7119(2) 0.3200(3) 0.0590(18) Uani 1 1 d D
H35A H 0.4303 0.7050 0.2775 0.071 Uiso 1 1 calc R
H35B H 0.4402 0.7466 0.3246 0.071 Uiso 1 1 calc R
C36 C 0.5308(5) 0.6943(3) 0.3537(4) 0.088(3) Uani 1 1 d D
H36A H 0.5707 0.7026 0.3314 0.106 Uiso 1 1 calc R
H36B H 0.5288 0.6594 0.3559 0.106 Uiso 1 1 calc R
C37 C 0.5671(6) 0.7135(5) 0.4151(4) 0.124(4) Uani 1 1 d D
H37A H 0.6245 0.6999 0.4341 0.185 Uiso 1 1 calc R
H37B H 0.5288 0.7051 0.4380 0.185 Uiso 1 1 calc R
H37C H 0.5718 0.7480 0.4136 0.185 Uiso 1 1 calc R
C38 C 0.9784(4) 0.9476(2) 0.1399(3) 0.0447(13) Uani 1 1 d .
H38A H 1.0042 0.9307 0.1133 0.054 Uiso 1 1 calc R
H38B H 1.0263 0.9587 0.1744 0.054 Uiso 1 1 calc R
C39 C 0.9299(5) 0.9903(3) 0.1076(3) 0.0639(19) Uani 1 1 d .
H39A H 0.8818 0.9794 0.0731 0.077 Uiso 1 1 calc R
H39B H 0.9043 1.0075 0.1342 0.077 Uiso 1 1 calc R
C40 C 0.9851(5) 1.0234(3) 0.0871(4) 0.078(2) Uani 1 1 d D
C41 C 1.0464(6) 1.0506(3) 0.1352(4) 0.057(2) Uiso 0.70 1 d PD
H41A H 1.0304 1.0577 0.1709 0.069 Uiso 0.70 1 calc PR
H41B H 1.1090 1.0476 0.1410 0.069 Uiso 0.70 1 calc PR
C41A C 0.991(2) 1.0667(11) 0.0795(13) 0.082(8) Uiso 0.30 1 d P
H41C H 0.9411 1.0865 0.0798 0.098 Uiso 0.30 1 calc PR
H41D H 1.0189 1.0765 0.0501 0.098 Uiso 0.30 1 calc PR
C42 C 0.8516(4) 0.8928(2) 0.1097(3) 0.0516(15) Uani 1 1 d .
H42A H 0.8169 0.8712 0.1259 0.062 Uiso 1 1 calc R
H42B H 0.8134 0.9191 0.0898 0.062 Uiso 1 1 calc R
C43 C 0.8790(4) 0.8660(2) 0.0636(3) 0.0563(16) Uani 1 1 d .
H43A H 0.9125 0.8872 0.0460 0.068 Uiso 1 1 calc R
H43B H 0.9166 0.8391 0.0825 0.068 Uiso 1 1 calc R
C44 C 0.8008(5) 0.8476(3) 0.0158(3) 0.069(2) Uani 1 1 d .
H44A H 0.7611 0.8741 -0.0011 0.083 Uiso 1 1 calc R
H44B H 0.7696 0.8247 0.0330 0.083 Uiso 1 1 calc R
C45 C 0.8267(8) 0.8237(4) -0.0330(5) 0.110(4) Uani 1 1 d .
H45A H 0.7749 0.8120 -0.0633 0.166 Uiso 1 1 calc R
H45B H 0.8654 0.7971 -0.0165 0.166 Uiso 1 1 calc R
H45C H 0.8566 0.8465 -0.0506 0.166 Uiso 1 1 calc R
C46 C 0.8800(4) 0.9375(2) 0.2002(3) 0.0502(15) Uani 1 1 d .
H46A H 0.8423 0.9143 0.2112 0.060 Uiso 1 1 calc R
H46B H 0.8425 0.9630 0.1772 0.060 Uiso 1 1 calc R
C47 C 0.9410(5) 0.9588(3) 0.2563(3) 0.071(2) Uani 1 1 d .
H47A H 0.9713 0.9331 0.2830 0.085 Uiso 1 1 calc R
H47B H 0.9851 0.9782 0.2464 0.085 Uiso 1 1 calc R
C48 C 0.8931(7) 0.9891(3) 0.2870(4) 0.093(3) Uani 1 1 d DU
H48A H 0.8383 0.9731 0.2850 0.112 Uiso 1 1 calc R
H48B H 0.9280 0.9917 0.3292 0.112 Uiso 1 1 calc R
C49 C 0.8734(9) 1.0370(4) 0.2625(7) 0.167(7) Uani 1 1 d D
H49A H 0.8418 1.0544 0.2847 0.250 Uiso 1 1 calc R
H49B H 0.8379 1.0349 0.2210 0.250 Uiso 1 1 calc R
H49C H 0.9274 1.0536 0.2656 0.250 Uiso 1 1 calc R
C50 C 0.9852(4) 0.8743(2) 0.1946(3) 0.0597(18) Uani 1 1 d .
H50A H 1.0143 0.8603 0.1679 0.072 Uiso 1 1 calc R
H50B H 1.0304 0.8890 0.2280 0.072 Uiso 1 1 calc R
C51 C 0.9433(6) 0.8354(3) 0.2180(5) 0.095(3) Uani 1 1 d U
H51A H 0.9090 0.8153 0.1850 0.114 Uiso 1 1 calc R
H51B H 0.9036 0.8491 0.2376 0.114 Uiso 1 1 calc R
C52 C 1.0109(7) 0.8055(3) 0.2618(5) 0.101(3) Uani 1 1 d .
H52A H 0.9828 0.7767 0.2707 0.121 Uiso 1 1 calc R
H52B H 1.0545 0.7953 0.2434 0.121 Uiso 1 1 calc R
C53 C 1.0561(7) 0.8304(4) 0.3186(5) 0.108(4) Uani 1 1 d .
H53A H 1.0997 0.8093 0.3443 0.161 Uiso 1 1 calc R
H53B H 1.0139 0.8392 0.3382 0.161 Uiso 1 1 calc R
H53C H 1.0844 0.8589 0.3103 0.161 Uiso 1 1 calc R
C54 C 0.6553(4) 0.5948(2) 0.1339(3) 0.0509(15) Uani 1 1 d .
H54A H 0.7172 0.5864 0.1439 0.061 Uiso 1 1 calc R
H54B H 0.6315 0.5765 0.1605 0.061 Uiso 1 1 calc R
C55 C 0.6101(5) 0.5792(2) 0.0718(3) 0.071(2) Uani 1 1 d D
H55A H 0.5468 0.5800 0.0644 0.085 Uiso 1 1 calc R
H55B H 0.6235 0.6017 0.0441 0.085 Uiso 1 1 calc R
C56 C 0.6358(5) 0.5305(3) 0.0595(4) 0.081(3) Uani 1 1 d D
H56A H 0.6099 0.5072 0.0800 0.097 Uiso 1 1 calc R
H56B H 0.6995 0.5275 0.0760 0.097 Uiso 1 1 calc R
C57 C 0.6079(7) 0.5189(5) -0.0055(4) 0.121(4) Uani 1 1 d D
H57A H 0.6263 0.4867 -0.0109 0.181 Uiso 1 1 calc R
H57B H 0.6345 0.5413 -0.0259 0.181 Uiso 1 1 calc R
H57C H 0.5448 0.5211 -0.0219 0.181 Uiso 1 1 calc R
C58 C 0.7047(4) 0.6554(2) 0.2111(3) 0.0542(16) Uani 1 1 d .
H58A H 0.6799 0.6369 0.2371 0.065 Uiso 1 1 calc R
H58B H 0.7634 0.6429 0.2164 0.065 Uiso 1 1 calc R
C59 C 0.7129(6) 0.7064(3) 0.2314(3) 0.068(2) Uani 1 1 d .
H59A H 0.7462 0.7240 0.2100 0.082 Uiso 1 1 calc R
H59B H 0.6545 0.7206 0.2206 0.082 Uiso 1 1 calc R
C60 C 0.7555(6) 0.7122(3) 0.2951(4) 0.077(2) Uani 1 1 d .
H60A H 0.8127 0.6966 0.3061 0.092 Uiso 1 1 calc R
H60B H 0.7206 0.6959 0.3164 0.092 Uiso 1 1 calc R
C61 C 0.7677(8) 0.7625(4) 0.3150(5) 0.113(4) Uani 1 1 d .
H61A H 0.7965 0.7636 0.3577 0.170 Uiso 1 1 calc R
H61B H 0.7112 0.7781 0.3055 0.170 Uiso 1 1 calc R
H61C H 0.8033 0.7789 0.2948 0.170 Uiso 1 1 calc R
C62 C 0.6791(6) 0.6782(3) 0.1054(4) 0.072(2) Uani 1 1 d .
H62A H 0.6389 0.6737 0.0649 0.086 Uiso 1 1 calc R
H62B H 0.6751 0.7116 0.1163 0.086 Uiso 1 1 calc R
C63 C 0.7698(8) 0.6688(4) 0.1048(5) 0.110(4) Uani 1 1 d .
H63A H 0.7735 0.6356 0.0926 0.133 Uiso 1 1 calc R
H63B H 0.8100 0.6724 0.1455 0.133 Uiso 1 1 calc R
C64 C 0.8009(12) 0.7024(6) 0.0625(8) 0.181(7) Uiso 1 1 d D
H64A H 0.7854 0.7356 0.0674 0.217 Uiso 1 1 calc R
H64B H 0.8644 0.7003 0.0715 0.217 Uiso 1 1 calc R
C65 C 0.7546(17) 0.6853(9) -0.0002(10) 0.271(12) Uiso 1 1 d D
C66 C 0.5550(5) 0.6604(2) 0.1386(3) 0.0617(19) Uani 1 1 d .
H66A H 0.5514 0.6953 0.1406 0.074 Uiso 1 1 calc R
H66B H 0.5196 0.6507 0.0984 0.074 Uiso 1 1 calc R
C67 C 0.5156(5) 0.6396(3) 0.1816(4) 0.070(2) Uani 1 1 d D
H67A H 0.5404 0.6552 0.2204 0.084 Uiso 1 1 calc R
H67B H 0.5300 0.6055 0.1867 0.084 Uiso 1 1 calc R
C68 C 0.4175(6) 0.6454(4) 0.1611(5) 0.103(3) Uani 1 1 d DU
H68A H 0.3975 0.6463 0.1961 0.123 Uiso 1 1 calc R
H68B H 0.4025 0.6762 0.1405 0.123 Uiso 1 1 calc R
C69 C 0.3704(6) 0.6071(4) 0.1208(5) 0.112(4) Uani 1 1 d D
H69A H 0.3081 0.6135 0.1083 0.168 Uiso 1 1 calc R
H69B H 0.3821 0.5767 0.1415 0.168 Uiso 1 1 calc R
H69C H 0.3899 0.6058 0.0860 0.168 Uiso 1 1 calc R
N1 N 0.2850(3) 0.71073(15) 0.31991(19) 0.0367(10) Uani 1 1 d .
N2 N 0.9238(3) 0.91321(18) 0.1610(2) 0.0422(11) Uani 1 1 d .
N3 N 0.6493(4) 0.64702(17) 0.1472(2) 0.0486(12) 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'
P P 0.1023 0.0942 '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'
Mo Mo -1.6832 0.6857 '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
O20 Mo1 O42 106.38(13) . .
O20 Mo1 O27 105.13(13) . .
O42 Mo1 O27 93.34(12) . .
O20 Mo1 O34 98.31(13) . .
O42 Mo1 O34 85.74(11) . .
O27 Mo1 O34 155.77(11) . .
O20 Mo1 O31 100.73(13) . .
O42 Mo1 O31 152.61(12) . .
O27 Mo1 O31 83.14(12) . .
O34 Mo1 O31 86.62(12) . .
O20 Mo1 Mo4 99.60(11) . .
O42 Mo1 Mo4 47.95(8) . .
O27 Mo1 Mo4 48.44(8) . .
O34 Mo1 Mo4 133.40(8) . .
O31 Mo1 Mo4 130.91(9) . .
O18 Mo2 O26 103.85(15) . .
O18 Mo2 O31 103.86(15) . .
O26 Mo2 O31 97.70(13) . .
O18 Mo2 O35 101.76(14) . .
O26 Mo2 O35 88.93(12) . .
O31 Mo2 O35 151.09(13) . .
O18 Mo2 O23 101.91(14) . .
O26 Mo2 O23 151.49(12) . .
O31 Mo2 O23 87.76(13) . .
O35 Mo2 O23 73.97(12) . .
O18 Mo2 Mo8 98.78(11) . .
O26 Mo2 Mo8 125.16(9) . .
O31 Mo2 Mo8 124.23(10) . .
O35 Mo2 Mo8 37.33(8) . .
O23 Mo2 Mo8 37.50(8) . .
O28 Mo3 O39 106.65(13) . .
O28 Mo3 O41 104.80(14) . .
O39 Mo3 O41 92.99(11) . .
O28 Mo3 O34 98.27(13) . .
O39 Mo3 O34 87.17(11) . .
O41 Mo3 O34 155.83(11) . .
O28 Mo3 O26 100.41(13) . .
O39 Mo3 O26 152.81(12) . .
O41 Mo3 O26 82.50(11) . .
O34 Mo3 O26 86.38(11) . .
O28 Mo3 Mo5 99.20(11) . .
O39 Mo3 Mo5 48.13(8) . .
O41 Mo3 Mo5 48.04(8) . .
O34 Mo3 Mo5 135.04(8) . .
O26 Mo3 Mo5 130.00(8) . .
O14 Mo4 O42 107.18(14) . .
O14 Mo4 O27 106.09(14) . .
O42 Mo4 O27 93.34(12) . .
O14 Mo4 O21 101.27(14) . .
O42 Mo4 O21 83.46(12) . .
O27 Mo4 O21 152.14(12) . .
O14 Mo4 O30 98.51(14) . .
O42 Mo4 O30 153.71(12) . .
O27 Mo4 O30 84.66(12) . .
O21 Mo4 O30 86.20(12) . .
O14 Mo4 Mo1 100.94(11) . .
O42 Mo4 Mo1 47.88(8) . .
O27 Mo4 Mo1 48.51(8) . .
O21 Mo4 Mo1 130.63(8) . .
O30 Mo4 Mo1 132.63(8) . .
O29 Mo5 O41 106.70(14) . .
O29 Mo5 O39 107.50(14) . .
O41 Mo5 O39 92.82(11) . .
O29 Mo5 O15 100.69(14) . .
O41 Mo5 O15 151.90(12) . .
O39 Mo5 O15 84.75(11) . .
O29 Mo5 O19 99.05(13) . .
O41 Mo5 O19 83.86(11) . .
O39 Mo5 O19 153.02(12) . .
O15 Mo5 O19 85.79(12) . .
O29 Mo5 Mo3 101.31(11) . .
O41 Mo5 Mo3 48.18(8) . .
O39 Mo5 Mo3 47.81(8) . .
O15 Mo5 Mo3 131.84(8) . .
O19 Mo5 Mo3 131.49(8) . .
O44 Mo6 O15 104.27(15) . .
O44 Mo6 O12 103.22(15) . .
O15 Mo6 O12 96.36(14) . .
O44 Mo6 O40 101.86(14) . .
O15 Mo6 O40 151.73(12) . .
O12 Mo6 O40 87.94(13) . .
O44 Mo6 O38 102.54(14) . .
O15 Mo6 O38 89.37(12) . .
O12 Mo6 O38 151.29(13) . .
O40 Mo6 O38 74.52(12) . .
O44 Mo6 Mo7 99.53(12) . .
O15 Mo6 Mo7 125.88(9) . .
O12 Mo6 Mo7 124.32(10) . .
O40 Mo6 Mo7 37.52(8) . .
O38 Mo6 Mo7 37.79(8) . .
O45 Mo7 O21 103.36(15) . .
O45 Mo7 O43 103.61(15) . .
O21 Mo7 O43 97.16(13) . .
O45 Mo7 O40 102.89(14) . .
O21 Mo7 O40 151.04(12) . .
O43 Mo7 O40 88.34(13) . .
O45 Mo7 O38 101.37(14) . .
O21 Mo7 O38 88.61(12) . .
O43 Mo7 O38 152.24(13) . .
O40 Mo7 O38 74.40(12) . .
O45 Mo7 Mo6 99.44(12) . .
O21 Mo7 Mo6 125.01(9) . .
O43 Mo7 Mo6 124.84(10) . .
O40 Mo7 Mo6 37.48(8) . .
O38 Mo7 Mo6 37.70(8) . .
O13 Mo8 O16 103.87(15) . .
O13 Mo8 O25 103.37(15) . .
O16 Mo8 O25 95.89(14) . .
O13 Mo8 O35 101.57(14) . .
O16 Mo8 O35 89.02(13) . .
O25 Mo8 O35 152.57(12) . .
O13 Mo8 O23 100.36(15) . .
O16 Mo8 O23 153.13(12) . .
O25 Mo8 O23 89.59(13) . .
O35 Mo8 O23 74.80(12) . .
O13 Mo8 Mo2 97.67(12) . .
O16 Mo8 Mo2 125.74(10) . .
O25 Mo8 Mo2 126.58(10) . .
O35 Mo8 Mo2 37.59(8) . .
O23 Mo8 Mo2 38.08(8) . .
O11 Mo9 O36 106.52(15) . .
O11 Mo9 O32 105.60(15) . .
O36 Mo9 O32 93.41(12) . .
O11 Mo9 O25 100.91(14) . .
O36 Mo9 O25 84.09(13) . .
O32 Mo9 O25 152.94(13) . .
O11 Mo9 O17 98.19(15) . .
O36 Mo9 O17 154.87(12) . .
O32 Mo9 O17 84.11(12) . .
O25 Mo9 O17 86.89(13) . .
O11 Mo9 Mo10 99.91(12) . .
O36 Mo9 Mo10 48.16(9) . .
O32 Mo9 Mo10 48.36(9) . .
O25 Mo9 Mo10 131.66(9) . .
O17 Mo9 Mo10 132.12(9) . .
O46 Mo10 O36 106.19(15) . .
O46 Mo10 O32 105.68(16) . .
O36 Mo10 O32 92.91(12) . .
O46 Mo10 O43 101.77(15) . .
O36 Mo10 O43 151.54(12) . .
O32 Mo10 O43 84.48(13) . .
O46 Mo10 O30 98.83(15) . .
O36 Mo10 O30 83.87(12) . .
O32 Mo10 O30 155.18(12) . .
O43 Mo10 O30 86.78(12) . .
O46 Mo10 Mo9 99.72(12) . .
O36 Mo10 Mo9 47.85(9) . .
O32 Mo10 Mo9 48.15(9) . .
O43 Mo10 Mo9 131.79(9) . .
O30 Mo10 Mo9 131.41(8) . .
O24 Mo11 O37 106.56(15) . .
O24 Mo11 O33 106.25(15) . .
O37 Mo11 O33 93.36(12) . .
O24 Mo11 O16 101.65(15) . .
O37 Mo11 O16 84.55(13) . .
O33 Mo11 O16 151.40(12) . .
O24 Mo11 O17 98.85(15) . .
O37 Mo11 O17 154.33(12) . .
O33 Mo11 O17 82.79(13) . .
O16 Mo11 O17 86.88(13) . .
O24 Mo11 Mo12 100.39(12) . .
O37 Mo11 Mo12 48.39(9) . .
O33 Mo11 Mo12 48.11(9) . .
O16 Mo11 Mo12 132.08(9) . .
O17 Mo11 Mo12 130.53(9) . .
O22 Mo12 O33 105.31(15) . .
O22 Mo12 O37 106.95(15) . .
O33 Mo12 O37 93.31(12) . .
O22 Mo12 O12 99.61(15) . .
O33 Mo12 O12 83.90(13) . .
O37 Mo12 O12 153.05(12) . .
O22 Mo12 O19 97.86(15) . .
O33 Mo12 O19 156.38(12) . .
O37 Mo12 O19 84.12(12) . .
O12 Mo12 O19 87.85(12) . .
O22 Mo12 O2 170.32(14) . .
O33 Mo12 O2 81.06(11) . .
O37 Mo12 O2 79.55(11) . .
O12 Mo12 O2 73.52(10) . .
O19 Mo12 O2 75.38(10) . .
O22 Mo12 Mo11 99.97(12) . .
O33 Mo12 Mo11 48.39(9) . .
O37 Mo12 Mo11 48.04(9) . .
O12 Mo12 Mo11 131.72(9) . .
O19 Mo12 Mo11 131.97(8) . .
O2 Mo12 Mo11 89.70(7) . .
O10 Zn1 O40 119.30(14) . .
O10 Zn1 O32 112.00(15) . .
O40 Zn1 O32 109.91(12) . .
O10 Zn1 O33 103.48(14) . .
O40 Zn1 O33 110.75(13) . .
O32 Zn1 O33 99.36(13) . .
O23 Zn2 O5 119.85(14) . .
O23 Zn2 O27 108.19(12) . .
O5 Zn2 O27 120.31(14) . .
O23 Zn2 O36 108.62(12) . .
O5 Zn2 O36 96.42(13) . .
O27 Zn2 O36 99.87(12) . .
O8 Zn3 O35 118.83(13) . .
O8 Zn3 O41 111.69(14) . .
O35 Zn3 O41 109.92(12) . .
O8 Zn3 O37 107.61(13) . .
O35 Zn3 O37 106.56(12) . .
O41 Zn3 O37 100.45(12) . .
O34 Zn4 O38 124.85(12) 3_666 .
O34 Zn4 O42 106.11(11) 3_666 .
O38 Zn4 O42 109.17(12) . .
O34 Zn4 O39 110.17(11) 3_666 .
O38 Zn4 O39 106.20(11) . .
O42 Zn4 O39 96.77(11) . .
O2 P1 O4 111.42(16) . .
O2 P1 O3 108.87(16) . .
O4 P1 O3 108.64(15) . .
O2 P1 O1 108.30(16) . .
O4 P1 O1 108.20(16) . .
O3 P1 O1 111.44(15) . .
P1 O2 Mo12 127.32(15) . .
C1 O5 Zn2 111.3(3) . .
C14 O8 Zn3 112.9(3) 4_676 .
C21 O10 Zn1 116.7(3) 2_546 .
Mo6 O12 Mo12 126.66(16) . .
Mo6 O15 Mo5 128.43(16) . .
Mo8 O16 Mo11 127.28(16) . .
Mo9 O17 Mo11 120.17(14) . .
Mo12 O19 Mo5 120.83(14) . .
Mo7 O21 Mo4 128.52(15) . .
Zn2 O23 Mo8 123.99(15) . .
Zn2 O23 Mo2 125.35(15) . .
Mo8 O23 Mo2 104.43(13) . .
Mo8 O25 Mo9 126.75(16) . .
Mo2 O26 Mo3 125.93(15) . .
Zn2 O27 Mo4 137.29(16) . .
Zn2 O27 Mo1 130.86(15) . .
Mo4 O27 Mo1 83.05(11) . .
Mo10 O30 Mo4 121.89(14) . .
Mo2 O31 Mo1 125.93(15) . .
Mo9 O32 Mo10 83.49(12) . .
Mo9 O32 Zn1 138.01(17) . .
Mo10 O32 Zn1 129.05(15) . .
Mo12 O33 Mo11 83.50(12) . .
Mo12 O33 Zn1 128.17(15) . .
Mo11 O33 Zn1 139.52(17) . .
Zn4 O34 Mo1 113.61(13) 3_666 .
Zn4 O34 Mo3 117.93(13) 3_666 .
Mo1 O34 Mo3 121.32(13) . .
Zn3 O35 Mo8 126.37(15) . .
Zn3 O35 Mo2 122.86(14) . .
Mo8 O35 Mo2 105.08(13) . .
Mo9 O36 Mo10 83.99(11) . .
Mo9 O36 Zn2 130.61(16) . .
Mo10 O36 Zn2 138.86(16) . .
Mo11 O37 Mo12 83.57(11) . .
Mo11 O37 Zn3 131.93(16) . .
Mo12 O37 Zn3 137.23(15) . .
Zn4 O38 Mo6 126.39(15) . .
Zn4 O38 Mo7 123.08(14) . .
Mo6 O38 Mo7 104.51(13) . .
Mo3 O39 Mo5 84.06(10) . .
Mo3 O39 Zn4 138.22(15) . .
Mo5 O39 Zn4 132.25(14) . .
Zn1 O40 Mo6 123.95(15) . .
Zn1 O40 Mo7 124.89(16) . .
Mo6 O40 Mo7 104.99(13) . .
Mo5 O41 Mo3 83.78(11) . .
Mo5 O41 Zn3 137.88(15) . .
Mo3 O41 Zn3 129.80(14) . .
Mo1 O42 Mo4 84.17(11) . .
Mo1 O42 Zn4 140.00(15) . .
Mo4 O42 Zn4 130.01(14) . .
Mo7 O43 Mo10 127.30(16) . .
O6 C1 O5 124.3(4) . .
O6 C1 C2 117.8(5) . .
O5 C1 C2 117.8(4) . .
C3 C2 C7 118.9(4) . .
C3 C2 C1 119.7(4) . .
C7 C2 C1 121.4(5) . .
C4 C3 C2 120.9(5) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C4 C5 120.9(5) . .
C3 C4 H4A 119.5 . .
C5 C4 H4A 119.5 . .
C6 C5 C4 118.0(4) . .
C6 C5 C8 121.5(4) . .
C4 C5 C8 120.5(4) . .
C7 C6 C5 120.8(5) . .
C7 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
C2 C7 C6 120.5(5) . .
C2 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C13 C8 C9 118.5(4) . .
C13 C8 C5 122.0(4) . .
C9 C8 C5 119.5(4) . .
C10 C9 C8 121.2(4) . .
C10 C9 H9A 119.4 . .
C8 C9 H9A 119.4 . .
C9 C10 C11 118.6(4) . .
C9 C10 C15 121.3(4) . .
C11 C10 C15 119.8(4) . .
C12 C11 C10 121.0(4) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C11 C12 C13 120.0(4) . .
C11 C12 C14 118.2(4) . .
C13 C12 C14 121.8(4) . .
C12 C13 C8 120.6(4) . .
C12 C13 H13A 119.7 . .
C8 C13 H13A 119.7 . .
O7 C14 O8 125.4(4) . 4_475
O7 C14 C12 118.9(4) . .
O8 C14 C12 115.7(4) 4_475 .
C16 C15 C20 117.9(4) . .
C16 C15 C10 121.4(4) . .
C20 C15 C10 120.4(4) . .
C15 C16 C17 121.0(5) . .
C15 C16 H16A 119.5 . .
C17 C16 H16A 119.5 . .
C18 C17 C16 120.7(5) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
C19 C18 C17 118.6(4) . .
C19 C18 C21 120.8(4) . .
C17 C18 C21 120.6(4) . .
C18 C19 C20 121.0(4) . .
C18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C19 C20 C15 120.7(5) . .
C19 C20 H20A 119.6 . .
C15 C20 H20A 119.6 . .
O9 C21 O10 125.4(4) . 2_556
O9 C21 C18 119.7(4) . .
O10 C21 C18 114.8(4) 2_556 .
C23 C22 N1 115.3(4) . .
C23 C22 H22A 108.5 . .
N1 C22 H22A 108.5 . .
C23 C22 H22B 108.5 . .
N1 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
C24 C23 C22 111.9(5) . .
C24 C23 H23A 109.2 . .
C22 C23 H23A 109.2 . .
C24 C23 H23B 109.2 . .
C22 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C25 C24 C23 112.1(6) . .
C25 C24 H24A 109.2 . .
C23 C24 H24A 109.2 . .
C25 C24 H24B 109.2 . .
C23 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 N1 115.9(5) . .
C27 C26 H26A 108.3 . .
N1 C26 H26A 108.3 . .
C27 C26 H26B 108.3 . .
N1 C26 H26B 108.3 . .
H26A C26 H26B 107.4 . .
C26 C27 C28 109.8(6) . .
C26 C27 H27A 109.7 . .
C28 C27 H27A 109.7 . .
C26 C27 H27B 109.7 . .
C28 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
C27 C28 C29 113.5(8) . .
C27 C28 H28A 108.9 . .
C29 C28 H28A 108.9 . .
C27 C28 H28B 108.9 . .
C29 C28 H28B 108.9 . .
H28A C28 H28B 107.7 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 N1 116.2(5) . .
C31 C30 H30A 108.2 . .
N1 C30 H30A 108.2 . .
C31 C30 H30B 108.2 . .
N1 C30 H30B 108.2 . .
H30A C30 H30B 107.4 . .
C30 C31 C32 110.7(6) . .
C30 C31 H31A 109.5 . .
C32 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 108.1 . .
C33 C32 C31 113.1(7) . .
C33 C32 H32A 109.0 . .
C31 C32 H32A 109.0 . .
C33 C32 H32B 109.0 . .
C31 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N1 C34 C35 116.1(4) . .
N1 C34 H34A 108.3 . .
C35 C34 H34A 108.3 . .
N1 C34 H34B 108.3 . .
C35 C34 H34B 108.3 . .
H34A C34 H34B 107.4 . .
C36 C35 C34 111.4(5) . .
C36 C35 H35A 109.3 . .
C34 C35 H35A 109.3 . .
C36 C35 H35B 109.3 . .
C34 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C35 C36 C37 114.9(7) . .
C35 C36 H36A 108.5 . .
C37 C36 H36A 108.5 . .
C35 C36 H36B 108.5 . .
C37 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N2 C38 C39 114.5(5) . .
N2 C38 H38A 108.6 . .
C39 C38 H38A 108.6 . .
N2 C38 H38B 108.6 . .
C39 C38 H38B 108.6 . .
H38A C38 H38B 107.6 . .
C40 C39 C38 113.4(6) . .
C40 C39 H39A 108.9 . .
C38 C39 H39A 108.9 . .
C40 C39 H39B 108.9 . .
C38 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
C41A C40 C41 62.4(14) . .
C41A C40 C39 138.6(16) . .
C41 C40 C39 113.8(8) . .
C41A C41 C40 50.8(12) . .
C41A C41 H41A 118.6 . .
C40 C41 H41A 118.6 . .
C41A C41 H41B 118.6 . .
C40 C41 H41B 118.6 . .
H41A C41 H41B 116.0 . .
C40 C41A C41 66.8(15) . .
C40 C41A H41C 117.0 . .
C41 C41A H41C 117.0 . .
C40 C41A H41D 117.0 . .
C41 C41A H41D 117.0 . .
H41C C41A H41D 114.1 . .
C43 C42 N2 116.5(5) . .
C43 C42 H42A 108.2 . .
N2 C42 H42A 108.2 . .
C43 C42 H42B 108.2 . .
N2 C42 H42B 108.2 . .
H42A C42 H42B 107.3 . .
C44 C43 C42 110.5(6) . .
C44 C43 H43A 109.5 . .
C42 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 108.1 . .
C43 C44 C45 111.1(7) . .
C43 C44 H44A 109.4 . .
C45 C44 H44A 109.4 . .
C43 C44 H44B 109.4 . .
C45 C44 H44B 109.4 . .
H44A C44 H44B 108.0 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N2 C46 C47 114.9(5) . .
N2 C46 H46A 108.6 . .
C47 C46 H46A 108.6 . .
N2 C46 H46B 108.6 . .
C47 C46 H46B 108.6 . .
H46A C46 H46B 107.5 . .
C48 C47 C46 111.2(7) . .
C48 C47 H47A 109.4 . .
C46 C47 H47A 109.4 . .
C48 C47 H47B 109.4 . .
C46 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
C49 C48 C47 114.4(9) . .
C49 C48 H48A 108.7 . .
C47 C48 H48A 108.7 . .
C49 C48 H48B 108.7 . .
C47 C48 H48B 108.7 . .
H48A C48 H48B 107.6 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 N2 115.1(6) . .
C51 C50 H50A 108.5 . .
N2 C50 H50A 108.5 . .
C51 C50 H50B 108.5 . .
N2 C50 H50B 108.5 . .
H50A C50 H50B 107.5 . .
C50 C51 C52 110.6(7) . .
C50 C51 H51A 109.5 . .
C52 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 108.1 . .
C53 C52 C51 113.9(9) . .
C53 C52 H52A 108.8 . .
C51 C52 H52A 108.8 . .
C53 C52 H52B 108.8 . .
C51 C52 H52B 108.8 . .
H52A C52 H52B 107.7 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 N3 116.7(5) . .
C55 C54 H54A 108.1 . .
N3 C54 H54A 108.1 . .
C55 C54 H54B 108.1 . .
N3 C54 H54B 108.1 . .
H54A C54 H54B 107.3 . .
C56 C55 C54 112.6(6) . .
C56 C55 H55A 109.1 . .
C54 C55 H55A 109.1 . .
C56 C55 H55B 109.1 . .
C54 C55 H55B 109.1 . .
H55A C55 H55B 107.8 . .
C55 C56 C57 112.9(8) . .
C55 C56 H56A 109.0 . .
C57 C56 H56A 109.0 . .
C55 C56 H56B 109.0 . .
C57 C56 H56B 109.0 . .
H56A C56 H56B 107.8 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 C58 N3 115.7(5) . .
C59 C58 H58A 108.4 . .
N3 C58 H58A 108.4 . .
C59 C58 H58B 108.4 . .
N3 C58 H58B 108.4 . .
H58A C58 H58B 107.4 . .
C60 C59 C58 113.8(6) . .
C60 C59 H59A 108.8 . .
C58 C59 H59A 108.8 . .
C60 C59 H59B 108.8 . .
C58 C59 H59B 108.8 . .
H59A C59 H59B 107.7 . .
C59 C60 C61 114.1(8) . .
C59 C60 H60A 108.7 . .
C61 C60 H60A 108.7 . .
C59 C60 H60B 108.7 . .
C61 C60 H60B 108.7 . .
H60A C60 H60B 107.6 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C63 C62 N3 115.0(6) . .
C63 C62 H62A 108.5 . .
N3 C62 H62A 108.5 . .
C63 C62 H62B 108.5 . .
N3 C62 H62B 108.5 . .
H62A C62 H62B 107.5 . .
C62 C63 C64 114.5(10) . .
C62 C63 H63A 108.6 . .
C64 C63 H63A 108.6 . .
C62 C63 H63B 108.6 . .
C64 C63 H63B 108.6 . .
H63A C63 H63B 107.6 . .
C65 C64 C63 106.1(16) . .
C65 C64 H64A 110.5 . .
C63 C64 H64A 110.5 . .
C65 C64 H64B 110.5 . .
C63 C64 H64B 110.5 . .
H64A C64 H64B 108.7 . .
C67 C66 N3 116.2(5) . .
C67 C66 H66A 108.2 . .
N3 C66 H66A 108.2 . .
C67 C66 H66B 108.2 . .
N3 C66 H66B 108.2 . .
H66A C66 H66B 107.4 . .
C66 C67 C68 111.8(7) . .
C66 C67 H67A 109.3 . .
C68 C67 H67A 109.3 . .
C66 C67 H67B 109.3 . .
C68 C67 H67B 109.3 . .
H67A C67 H67B 107.9 . .
C69 C68 C67 113.7(8) . .
C69 C68 H68A 108.8 . .
C67 C68 H68A 108.8 . .
C69 C68 H68B 108.8 . .
C67 C68 H68B 108.8 . .
H68A C68 H68B 107.7 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C34 N1 C30 111.1(5) . .
C34 N1 C26 111.4(4) . .
C30 N1 C26 105.9(4) . .
C34 N1 C22 106.6(4) . .
C30 N1 C22 110.9(4) . .
C26 N1 C22 111.1(4) . .
C38 N2 C46 111.1(5) . .
C38 N2 C42 111.3(5) . .
C46 N2 C42 106.0(4) . .
C38 N2 C50 106.2(4) . .
C46 N2 C50 111.2(5) . .
C42 N2 C50 111.1(5) . .
C54 N3 C62 111.7(5) . .
C54 N3 C58 107.7(4) . .
C62 N3 C58 110.8(6) . .
C54 N3 C66 109.9(5) . .
C62 N3 C66 106.5(5) . .
C58 N3 C66 110.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O20 1.668(3) .
Mo1 O42 1.949(3) .
Mo1 O27 1.973(3) .
Mo1 O34 2.005(3) .
Mo1 O31 2.014(3) .
Mo1 Mo4 2.6144(5) .
Mo2 O18 1.684(3) .
Mo2 O26 1.814(3) .
Mo2 O31 1.814(3) .
Mo2 O35 2.013(3) .
Mo2 O23 2.029(3) .
Mo2 Mo8 3.1859(5) .
Mo3 O28 1.671(3) .
Mo3 O39 1.949(3) .
Mo3 O41 1.962(3) .
Mo3 O34 2.013(3) .
Mo3 O26 2.026(3) .
Mo3 Mo5 2.6169(5) .
Mo4 O14 1.663(3) .
Mo4 O42 1.951(3) .
Mo4 O27 1.971(3) .
Mo4 O21 1.993(3) .
Mo4 O30 2.066(3) .
Mo5 O29 1.663(3) .
Mo5 O41 1.957(3) .
Mo5 O39 1.959(3) .
Mo5 O15 2.001(3) .
Mo5 O19 2.070(3) .
Mo6 O44 1.676(3) .
Mo6 O15 1.813(3) .
Mo6 O12 1.832(3) .
Mo6 O40 2.002(3) .
Mo6 O38 2.007(3) .
Mo6 Mo7 3.1772(5) .
Mo7 O45 1.674(3) .
Mo7 O21 1.813(3) .
Mo7 O43 1.829(3) .
Mo7 O40 2.003(3) .
Mo7 O38 2.011(3) .
Mo8 O13 1.679(3) .
Mo8 O16 1.823(3) .
Mo8 O25 1.831(3) .
Mo8 O35 2.001(3) .
Mo8 O23 2.002(3) .
Mo9 O11 1.672(3) .
Mo9 O36 1.940(3) .
Mo9 O32 1.951(3) .
Mo9 O25 2.003(3) .
Mo9 O17 2.074(3) .
Mo9 Mo10 2.6024(6) .
Mo10 O46 1.668(3) .
Mo10 O36 1.950(3) .
Mo10 O32 1.958(3) .
Mo10 O43 1.982(3) .
Mo10 O30 2.054(3) .
Mo11 O24 1.662(3) .
Mo11 O37 1.944(3) .
Mo11 O33 1.955(3) .
Mo11 O16 1.994(3) .
Mo11 O17 2.077(3) .
Mo11 Mo12 2.5977(6) .
Mo12 O22 1.667(3) .
Mo12 O33 1.946(3) .
Mo12 O37 1.955(3) .
Mo12 O12 2.005(3) .
Mo12 O19 2.067(3) .
Mo12 O2 2.513(3) .
Zn1 O10 1.918(3) .
Zn1 O40 1.941(3) .
Zn1 O32 1.975(3) .
Zn1 O33 1.989(3) .
Zn2 O23 1.950(3) .
Zn2 O5 1.950(3) .
Zn2 O27 1.969(3) .
Zn2 O36 2.002(3) .
Zn3 O8 1.936(3) .
Zn3 O35 1.955(3) .
Zn3 O41 1.978(3) .
Zn3 O37 1.995(3) .
Zn4 O34 1.950(3) 3_666
Zn4 O38 1.959(3) .
Zn4 O42 1.978(3) .
Zn4 O39 1.983(3) .
P1 O2 1.546(3) .
P1 O4 1.550(3) .
P1 O3 1.557(3) .
P1 O1 1.559(3) .
O5 C1 1.278(6) .
O6 C1 1.247(6) .
O7 C14 1.229(6) .
O8 C14 1.283(6) 4_676
O9 C21 1.234(6) .
O10 C21 1.276(6) 2_546
O34 Zn4 1.950(3) 3_666
C1 C2 1.493(6) .
C2 C3 1.382(7) .
C2 C7 1.385(7) .
C3 C4 1.379(7) .
C3 H3A 0.9500 .
C4 C5 1.395(7) .
C4 H4A 0.9500 .
C5 C6 1.392(7) .
C5 C8 1.487(6) .
C6 C7 1.390(6) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C13 1.392(6) .
C8 C9 1.406(6) .
C9 C10 1.387(6) .
C9 H9A 0.9500 .
C10 C11 1.392(6) .
C10 C15 1.484(6) .
C11 C12 1.381(6) .
C11 H11A 0.9500 .
C12 C13 1.382(6) .
C12 C14 1.509(6) .
C13 H13A 0.9500 .
C14 O8 1.283(6) 4_475
C15 C16 1.383(7) .
C15 C20 1.395(7) .
C16 C17 1.387(7) .
C16 H16A 0.9500 .
C17 C18 1.380(7) .
C17 H17A 0.9500 .
C18 C19 1.379(7) .
C18 C21 1.506(6) .
C19 C20 1.380(7) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 O10 1.276(6) 2_556
C22 C23 1.519(9) .
C22 N1 1.520(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.508(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.498(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.507(9) .
C26 N1 1.518(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.513(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.521(14) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.500(8) .
C30 N1 1.517(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.512(10) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.510(12) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 N1 1.503(7) .
C34 C35 1.521(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.496(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.500(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 N2 1.509(7) .
C38 C39 1.514(8) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.486(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41A 1.24(3) .
C40 C41 1.476(8) .
C41 C41A 1.42(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41A H41C 0.9900 .
C41A H41D 0.9900 .
C42 C43 1.516(9) .
C42 N2 1.518(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.509(10) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.518(12) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 N2 1.511(8) .
C46 C47 1.518(9) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.499(12) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.470(9) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.495(10) .
C50 N2 1.532(7) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.514(12) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.498(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.500(10) .
C54 N3 1.519(7) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.495(7) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.510(8) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.513(9) .
C58 N3 1.524(8) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.469(11) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.492(12) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.508(12) .
C62 N3 1.523(8) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.582(18) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.528(16) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C66 C67 1.496(10) .
C66 N3 1.534(8) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.526(10) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.491(8) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
