#------------------------------------------------------------------------------
#$Date: 2023-09-06 01:55:34 +0300 (Wed, 06 Sep 2023) $
#$Revision: 286210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713901.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_7713901
loop_
_publ_author_name
'Hao, Xinxin'
'Ying, Jun'
'Zhang, Yanping'
'Tian, Aixiang'
'Yang, Mengle'
'Wang, Xiuli'
_publ_section_title
;
 Four octamolybdate compounds with properties of organic dye adsorption
 and photocatalytic reduction of Cr(VI)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01976D
_journal_year                    2023
_chemical_formula_moiety         'C28 H40 Mo8 N10 O28 Zn'
_chemical_formula_sum            'C28 H40 Mo8 N10 O28 Zn'
_chemical_formula_weight         1797.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2fx9xl
_audit_creation_date             2023-03-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-09 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                111.2900(10)
_cell_angle_beta                 107.6560(10)
_cell_angle_gamma                93.1050(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3723(3)
_cell_length_b                   11.8323(3)
_cell_length_c                   12.2768(4)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.87
_cell_volume                     1187.90(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41962
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         2.071
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5015
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1514 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.6725.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5872
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      23.288
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+3.4701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5042
_reflns_number_total             5872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01976d2.cif
_cod_data_source_block           4
_cod_database_code               7713901
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 O10-O10_$1 = N1-N1_$1
 2.76 with sigma of 0.01
 O10-N1
 2.8 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C4(H4A,H4B), C1(H1A,H1B), C5(H5A,H5B), C3(H3A,H3B),
 C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11), C8(H8), C12(H12), C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Mo4 Mo 0.31135(3) 0.43822(2) 0.48284(2) 0.02167(8) Uani 1 1 d . . . . .
Mo1 Mo 0.40234(3) 0.73113(3) 0.57142(3) 0.02449(8) Uani 1 1 d . . . . .
Mo3 Mo 0.58989(3) 0.44497(3) 0.71761(3) 0.02488(8) Uani 1 1 d . . . . .
Mo2 Mo 0.68610(3) 0.74405(3) 0.81040(3) 0.02578(8) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 1.000000 0.500000 0.03140(14) Uani 1 2 d S . P . .
O7 O 0.2903(3) 0.5737(2) 0.4271(2) 0.0262(5) Uani 1 1 d . . . . .
O8 O 0.5054(3) 0.5786(2) 0.6180(2) 0.0244(5) Uani 1 1 d . . . . .
O13 O 0.4414(3) 0.3405(2) 0.5504(2) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.3705(3) 0.8332(2) 0.5005(2) 0.0350(6) Uani 1 1 d . . . . .
O9 O 0.7396(3) 0.5911(2) 0.8160(2) 0.0296(5) Uani 1 1 d . . . . .
O3 O 0.5877(3) 0.8193(2) 0.7015(2) 0.0298(5) Uani 1 1 d . . . . .
O12 O 0.2041(3) 0.3209(2) 0.3393(2) 0.0303(5) Uani 1 1 d . . . . .
O6 O 0.2779(3) 0.7463(3) 0.6481(3) 0.0380(6) Uani 1 1 d . . . . .
O10 O 0.4639(3) 0.4697(3) 0.7950(3) 0.0382(6) Uani 1 1 d D . . . .
O14 O 0.6870(3) 0.3429(3) 0.7603(3) 0.0384(6) Uani 1 1 d . . . . .
O11 O 0.1972(3) 0.4619(3) 0.5688(3) 0.0372(6) Uani 1 1 d . . . . .
O4 O 0.8457(3) 0.8503(3) 0.9113(3) 0.0408(6) Uani 1 1 d . . . . .
O5 O 0.5657(4) 0.7609(3) 0.8921(3) 0.0413(7) Uani 1 1 d . . . . .
N4 N 0.4736(4) 0.9206(3) 0.3168(3) 0.0319(6) Uani 1 1 d . . . . .
N5 N 0.2737(4) 1.0267(3) 0.4109(3) 0.0299(6) Uani 1 1 d . . . . .
N3 N 0.5715(4) 0.8821(4) 0.2534(3) 0.0438(8) Uani 1 1 d . . . . .
N2 N 0.3508(4) 0.8831(3) 0.1219(3) 0.0344(7) Uani 1 1 d . . . . .
C9 C 0.3416(4) 0.9211(3) 0.2377(3) 0.0282(7) Uani 1 1 d . . . . .
N1 N 0.1913(4) 0.5156(3) -0.1686(3) 0.0416(8) Uani 1 1 d D . . . .
H1 H 0.249119 0.475740 -0.221741 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2219(4) 0.9703(3) 0.2840(3) 0.0277(7) Uani 1 1 d . . . . .
C7 C 0.2352(5) 0.8644(4) 0.0017(3) 0.0410(9) Uani 1 1 d . . . . .
H7A H 0.284644 0.882545 -0.050428 0.049 Uiso 1 1 calc R U . . .
H7B H 0.165125 0.920886 0.015878 0.049 Uiso 1 1 calc R U . . .
C14 C 0.1790(5) 1.0803(4) 0.4666(4) 0.0432(10) Uani 1 1 d . . . . .
H14 H 0.213968 1.118955 0.553163 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0740(5) 0.9631(4) 0.2141(4) 0.0410(9) Uani 1 1 d . . . . .
H11 H 0.038773 0.920515 0.127917 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4951(5) 0.8611(4) 0.1385(4) 0.0450(10) Uani 1 1 d . . . . .
H8 H 0.534564 0.833934 0.074414 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1469(5) 0.7328(4) -0.0650(4) 0.0503(11) Uani 1 1 d . . . . .
H6A H 0.128715 0.703904 -0.005065 0.060 Uiso 1 1 calc R U . . .
H6B H 0.049017 0.729996 -0.123809 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0300(4) 0.4658(4) -0.2479(4) 0.0401(9) Uani 1 1 d . . . . .
H4A H 0.005968 0.487668 -0.319428 0.048 Uiso 1 1 calc R U . . .
H4B H -0.035384 0.499956 -0.201096 0.048 Uiso 1 1 calc R U . . .
C12 C -0.0217(5) 1.0200(5) 0.2737(5) 0.0525(11) Uani 1 1 d . . . . .
H12 H -0.121965 1.017201 0.227614 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0305(5) 1.0805(5) 0.4005(5) 0.0538(12) Uani 1 1 d . . . . .
H13 H -0.032356 1.121003 0.441492 0.065 Uiso 1 1 calc R U . . .
O1 O 0.0434(6) 0.2934(5) -0.1878(6) 0.0919(15) Uani 1 1 d . . . . .
C1 C 0.2352(7) 0.4740(7) -0.0652(5) 0.0683(17) Uani 1 1 d . . . . .
H1A H 0.179933 0.507948 -0.009146 0.082 Uiso 1 1 calc R U . . .
H1B H 0.343449 0.502204 -0.018266 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2364(6) 0.6504(5) -0.1333(5) 0.0585(13) Uani 1 1 d . . . . .
H5A H 0.226168 0.663687 -0.208584 0.070 Uiso 1 1 calc R U . . .
H5B H 0.343218 0.675826 -0.081322 0.070 Uiso 1 1 calc R U . . .
C3 C 0.0043(7) 0.3262(5) -0.2907(6) 0.0629(14) Uani 1 1 d . . . . .
H3A H -0.101916 0.291636 -0.341443 0.075 Uiso 1 1 calc R U . . .
H3B H 0.065689 0.292355 -0.341441 0.075 Uiso 1 1 calc R U . . .
C2 C 0.1983(8) 0.3372(7) -0.1189(6) 0.0769(19) Uani 1 1 d . . . . .
H2A H 0.257011 0.304311 -0.172350 0.092 Uiso 1 1 calc R U . . .
H2B H 0.227064 0.308343 -0.052100 0.092 Uiso 1 1 calc R U . . .
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'
Mo Mo -1.6832 0.6857 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mo4 Mo1 36.02(7) . . ?
O7 Mo4 O8 77.72(9) . 2_666 ?
O7 Mo4 O8 76.96(9) . . ?
O8 Mo4 Mo1 44.74(6) . . ?
O8 Mo4 Mo1 86.21(5) 2_666 . ?
O8 Mo4 O8 75.48(9) . 2_666 ?
O13 Mo4 Mo1 123.67(7) . . ?
O13 Mo4 O7 149.04(10) . . ?
O13 Mo4 O8 78.93(9) . . ?
O13 Mo4 O8 77.66(9) . 2_666 ?
O12 Mo4 Mo1 132.49(8) . . ?
O12 Mo4 O7 96.46(11) . . ?
O12 Mo4 O8 156.56(11) . . ?
O12 Mo4 O8 81.15(10) . 2_666 ?
O12 Mo4 O13 97.99(11) . . ?
O11 Mo4 Mo1 89.62(10) . . ?
O11 Mo4 O7 101.71(13) . . ?
O11 Mo4 O8 173.49(12) . 2_666 ?
O11 Mo4 O8 98.04(12) . . ?
O11 Mo4 O13 100.63(12) . . ?
O11 Mo4 O12 105.34(13) . . ?
O7 Mo1 Mo4 35.25(7) . . ?
O7 Mo1 O8 73.83(9) . . ?
O7 Mo1 O13 70.97(9) . 2_666 ?
O8 Mo1 Mo4 42.20(6) . . ?
O8 Mo1 O13 72.03(8) . 2_666 ?
O13 Mo1 Mo4 79.17(6) 2_666 . ?
O2 Mo1 Mo4 135.41(9) . . ?
O2 Mo1 O7 100.17(11) . . ?
O2 Mo1 O8 156.80(11) . . ?
O2 Mo1 O13 84.80(11) . 2_666 ?
O2 Mo1 O3 99.10(12) . . ?
O3 Mo1 Mo4 120.22(7) . . ?
O3 Mo1 O7 147.30(10) . . ?
O3 Mo1 O8 78.05(10) . . ?
O3 Mo1 O13 84.81(10) . 2_666 ?
O6 Mo1 Mo4 87.33(10) . . ?
O6 Mo1 O7 97.85(13) . . ?
O6 Mo1 O8 97.98(12) . . ?
O6 Mo1 O13 166.50(11) . 2_666 ?
O6 Mo1 O2 105.08(14) . . ?
O6 Mo1 O3 102.30(13) . . ?
O7 Mo3 O8 71.54(8) 2_666 . ?
O13 Mo3 O7 72.24(9) . 2_666 ?
O13 Mo3 O8 73.26(9) . . ?
O9 Mo3 O7 83.32(10) . 2_666 ?
O9 Mo3 O8 77.31(9) . . ?
O9 Mo3 O13 146.35(10) . . ?
O10 Mo3 O7 163.78(11) . 2_666 ?
O10 Mo3 O8 93.93(12) . . ?
O10 Mo3 O13 97.10(12) . . ?
O10 Mo3 O9 100.87(13) . . ?
O14 Mo3 O7 89.78(12) . 2_666 ?
O14 Mo3 O8 161.25(12) . . ?
O14 Mo3 O13 103.11(12) . . ?
O14 Mo3 O9 99.48(13) . . ?
O14 Mo3 O10 104.80(14) . . ?
O9 Mo2 O8 74.05(9) . . ?
O9 Mo2 O12 77.27(10) . 2_666 ?
O3 Mo2 O8 72.42(9) . . ?
O3 Mo2 O9 143.77(10) . . ?
O3 Mo2 O12 78.61(10) . 2_666 ?
O12 Mo2 O8 69.66(8) 2_666 . ?
O4 Mo2 O8 160.78(12) . . ?
O4 Mo2 O9 103.52(12) . . ?
O4 Mo2 O3 103.58(13) . . ?
O4 Mo2 O12 91.14(12) . 2_666 ?
O5 Mo2 O8 94.90(12) . . ?
O5 Mo2 O9 97.89(13) . . ?
O5 Mo2 O3 98.22(13) . . ?
O5 Mo2 O12 164.52(13) . 2_666 ?
O5 Mo2 O4 104.31(15) . . ?
O2 Zn1 O2 180.00(19) . 2_676 ?
N4 Zn1 O2 94.81(11) 2_676 2_676 ?
N4 Zn1 O2 85.19(11) . 2_676 ?
N4 Zn1 O2 85.19(11) 2_676 . ?
N4 Zn1 O2 94.81(11) . . ?
N4 Zn1 N4 180.0 . 2_676 ?
N4 Zn1 N5 77.67(12) 2_676 2_676 ?
N4 Zn1 N5 102.33(12) 2_676 . ?
N4 Zn1 N5 102.33(12) . 2_676 ?
N4 Zn1 N5 77.67(12) . . ?
N5 Zn1 O2 83.49(11) . . ?
N5 Zn1 O2 83.49(11) 2_676 2_676 ?
N5 Zn1 O2 96.51(11) 2_676 . ?
N5 Zn1 O2 96.51(11) . 2_676 ?
N5 Zn1 N5 180.00(9) . 2_676 ?
Mo4 O7 Mo1 108.72(11) . . ?
Mo4 O7 Mo3 111.18(11) . 2_666 ?
Mo1 O7 Mo3 104.66(10) . 2_666 ?
Mo4 O8 Mo4 104.52(9) . 2_666 ?
Mo4 O8 Mo1 93.06(9) . . ?
Mo4 O8 Mo3 90.77(8) . . ?
Mo4 O8 Mo2 91.10(8) 2_666 . ?
Mo4 O8 Mo2 164.23(11) . . ?
Mo1 O8 Mo4 98.36(8) . 2_666 ?
Mo1 O8 Mo3 163.09(11) . . ?
Mo1 O8 Mo2 86.65(8) . . ?
Mo3 O8 Mo4 96.60(8) . 2_666 ?
Mo3 O8 Mo2 85.23(7) . . ?
Mo4 O13 Mo1 108.87(10) . 2_666 ?
Mo4 O13 Mo3 110.74(11) . . ?
Mo3 O13 Mo1 103.44(10) . 2_666 ?
Mo1 O2 Zn1 138.80(15) . . ?
Mo3 O9 Mo2 117.99(13) . . ?
Mo1 O3 Mo2 118.14(13) . . ?
Mo4 O12 Mo2 118.08(12) . 2_666 ?
N3 N4 Zn1 133.8(2) . . ?
C9 N4 Zn1 116.1(2) . . ?
C9 N4 N3 109.1(3) . . ?
C10 N5 Zn1 114.0(2) . . ?
C14 N5 Zn1 127.1(3) . . ?
C14 N5 C10 118.5(3) . . ?
C8 N3 N4 105.3(3) . . ?
C9 N2 C7 130.4(3) . . ?
C9 N2 C8 104.3(3) . . ?
C8 N2 C7 125.4(3) . . ?
N4 C9 N2 108.8(3) . . ?
N4 C9 C10 120.0(3) . . ?
N2 C9 C10 130.9(3) . . ?
C4 N1 H1 105.0 . . ?
C4 N1 C1 111.4(4) . . ?
C4 N1 C5 113.5(4) . . ?
C1 N1 H1 105.0 . . ?
C1 N1 C5 115.8(4) . . ?
C5 N1 H1 105.0 . . ?
N5 C10 C9 111.6(3) . . ?
N5 C10 C11 121.5(3) . . ?
C11 C10 C9 126.9(3) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
N2 C7 C6 111.3(4) . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
N5 C14 H14 118.8 . . ?
N5 C14 C13 122.4(4) . . ?
C13 C14 H14 118.8 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
N3 C8 N2 112.5(4) . . ?
N3 C8 H8 123.7 . . ?
N2 C8 H8 123.7 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 C7 109.7(4) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
N1 C4 H4A 110.1 . . ?
N1 C4 H4B 110.1 . . ?
N1 C4 C3 108.2(4) . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 H13 120.7 . . ?
C2 O1 C3 109.4(5) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C2 108.3(4) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N1 C5 C6 115.7(4) . . ?
N1 C5 H5A 108.3 . . ?
N1 C5 H5B 108.3 . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
O1 C3 C4 110.6(5) . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
O1 C2 C1 111.6(5) . . ?
O1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo4 Mo1 3.2098(4) . ?
Mo4 O7 1.956(2) . ?
Mo4 O8 2.381(2) 2_666 ?
Mo4 O8 2.159(2) . ?
Mo4 O13 1.935(2) . ?
Mo4 O12 1.744(2) . ?
Mo4 O11 1.685(3) . ?
Mo1 O7 1.993(2) . ?
Mo1 O8 2.263(2) . ?
Mo1 O13 2.375(2) 2_666 ?
Mo1 O2 1.718(3) . ?
Mo1 O3 1.889(2) . ?
Mo1 O6 1.687(3) . ?
Mo3 O7 2.328(2) 2_666 ?
Mo3 O8 2.361(2) . ?
Mo3 O13 1.979(2) . ?
Mo3 O9 1.900(2) . ?
Mo3 O10 1.702(3) . ?
Mo3 O14 1.689(3) . ?
Mo2 O8 2.477(2) . ?
Mo2 O9 1.923(3) . ?
Mo2 O3 1.907(2) . ?
Mo2 O12 2.288(3) 2_666 ?
Mo2 O4 1.701(3) . ?
Mo2 O5 1.698(3) . ?
Zn1 O2 2.263(3) . ?
Zn1 O2 2.263(3) 2_676 ?
Zn1 N4 2.027(3) 2_676 ?
Zn1 N4 2.027(3) . ?
Zn1 N5 2.170(3) 2_676 ?
Zn1 N5 2.170(3) . ?
N4 N3 1.369(4) . ?
N4 C9 1.323(5) . ?
N5 C10 1.364(4) . ?
N5 C14 1.331(5) . ?
N3 C8 1.296(5) . ?
N2 C9 1.358(4) . ?
N2 C7 1.472(5) . ?
N2 C8 1.360(5) . ?
C9 C10 1.463(5) . ?
N1 H1 0.9800 . ?
N1 C4 1.474(5) . ?
N1 C1 1.478(6) . ?
N1 C5 1.492(6) . ?
C10 C11 1.370(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.517(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(7) . ?
C8 H8 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.509(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.520(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(7) . ?
C13 H13 0.9300 . ?
O1 C3 1.404(8) . ?
O1 C2 1.395(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.484(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo4 Mo1 O2 Zn1 -137.76(15) . . . . ?
Mo4 Mo1 O3 Mo2 -18.93(18) . . . . ?
Mo1 Mo4 O12 Mo2 76.12(16) . . . 2_666 ?
Zn1 N4 N3 C8 -167.8(3) . . . . ?
Zn1 N4 C9 N2 170.4(2) . . . . ?
Zn1 N4 C9 C10 -3.6(4) . . . . ?
Zn1 N5 C10 C9 -8.8(4) . . . . ?
Zn1 N5 C10 C11 170.7(3) . . . . ?
Zn1 N5 C14 C13 -172.7(4) . . . . ?
O7 Mo4 O12 Mo2 76.06(14) . . . 2_666 ?
O7 Mo1 O2 Zn1 -138.5(2) . . . . ?
O7 Mo1 O3 Mo2 -51.6(3) . . . . ?
O8 Mo4 O12 Mo2 -0.39(12) 2_666 . . 2_666 ?
O8 Mo4 O12 Mo2 4.1(4) . . . 2_666 ?
O8 Mo1 O2 Zn1 -65.9(4) . . . . ?
O8 Mo1 O3 Mo2 -20.50(13) . . . . ?
O13 Mo4 O12 Mo2 -76.48(14) . . . 2_666 ?
O13 Mo1 O2 Zn1 -68.9(2) 2_666 . . . ?
O13 Mo1 O3 Mo2 -93.19(14) 2_666 . . . ?
O2 Mo1 O3 Mo2 -177.07(15) . . . . ?
O3 Mo1 O2 Zn1 15.0(2) . . . . ?
O6 Mo1 O2 Zn1 120.4(2) . . . . ?
O6 Mo1 O3 Mo2 75.19(17) . . . . ?
O11 Mo4 O12 Mo2 -179.88(14) . . . 2_666 ?
N4 N3 C8 N2 -0.3(5) . . . . ?
N4 C9 C10 N5 8.4(5) . . . . ?
N4 C9 C10 C11 -171.0(4) . . . . ?
N5 C10 C11 C12 3.5(6) . . . . ?
N5 C14 C13 C12 2.2(8) . . . . ?
N3 N4 C9 N2 0.0(4) . . . . ?
N3 N4 C9 C10 -174.0(3) . . . . ?
N2 C9 C10 N5 -164.0(4) . . . . ?
N2 C9 C10 C11 16.6(6) . . . . ?
N2 C7 C6 C5 -82.2(5) . . . . ?
C9 N4 N3 C8 0.2(5) . . . . ?
C9 N2 C7 C6 -90.9(5) . . . . ?
C9 N2 C8 N3 0.3(5) . . . . ?
C9 C10 C11 C12 -177.1(4) . . . . ?
N1 C4 C3 O1 57.8(6) . . . . ?
N1 C1 C2 O1 -59.3(6) . . . . ?
C10 N5 C14 C13 0.2(7) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C7 N2 C9 N4 178.1(4) . . . . ?
C7 N2 C9 C10 -8.8(7) . . . . ?
C7 N2 C8 N3 -178.1(4) . . . . ?
C7 C6 C5 N1 161.1(4) . . . . ?
C14 N5 C10 C9 177.5(4) . . . . ?
C14 N5 C10 C11 -3.1(6) . . . . ?
C11 C12 C13 C14 -1.6(8) . . . . ?
C8 N2 C9 N4 -0.2(4) . . . . ?
C8 N2 C9 C10 172.9(4) . . . . ?
C8 N2 C7 C6 87.0(5) . . . . ?
C4 N1 C1 C2 55.1(6) . . . . ?
C4 N1 C5 C6 57.9(6) . . . . ?
C1 N1 C4 C3 -54.4(5) . . . . ?
C1 N1 C5 C6 -72.8(6) . . . . ?
C5 N1 C4 C3 172.8(4) . . . . ?
C5 N1 C1 C2 -173.3(5) . . . . ?
C3 O1 C2 C1 63.9(7) . . . . ?
C2 O1 C3 C4 -62.6(7) . . . . ?
