#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:12:12 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060811.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_7060811
loop_
_publ_author_name
'Zhang, Baoyue'
'Ying, Jun'
'Zhang, Xinyue'
'Wang, Chen'
'Tian, Aixiang'
_publ_section_title
;
 Electrocatalytic, photocatalytic, fluorescence sensing and CO2RR
 properties of a series of homopolymolybdate hybrid coordination polymers
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13340
_journal_page_last               13348
_journal_paper_doi               10.1039/D1NJ02283K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C16 H26 Mo8 N10 O28 Zn, 2(H2 O)'
_chemical_formula_sum            'C16 H30 Mo8 N10 O30 Zn'
_chemical_formula_weight         1675.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5733(7)
_cell_length_b                   13.5849(8)
_cell_length_c                   12.9020(8)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.32
_cell_volume                     2014.2(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14671
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.475
_diffrn_reflns_theta_min         2.185
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.101
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0740 before and 0.0324 after correction.
The Ratio of minimum to maximum transmission is 0.7585.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.762
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²+1.9963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3853
_reflns_number_total             5076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02283k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7060809--7060812.cif.'
_cod_database_code               7060811
_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
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Rotating group:
 O14(H14A,H14B)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C1(H1), C6(H6), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo3 Mo 0.56626(4) 0.45050(3) -0.10124(3) 0.02210(11) Uani 1 1 d . . . . .
Mo4 Mo 0.65865(4) 0.48561(3) 0.27981(3) 0.02332(11) Uani 1 1 d . . . . .
Mo1 Mo 0.32566(4) 0.34370(3) -0.04346(3) 0.02812(12) Uani 1 1 d . . . . .
Mo2 Mo 0.51228(4) 0.30504(4) 0.16283(4) 0.03301(13) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.500000 0.500000 0.0438(3) Uani 1 2 d S . P . .
O2 O 0.5313(3) 0.5402(3) -0.2126(2) 0.0269(8) Uani 1 1 d . . . . .
O4 O 0.3792(3) 0.4308(3) -0.1493(2) 0.0256(7) Uani 1 1 d . . . . .
O10 O 0.5021(3) 0.4025(2) 0.0204(2) 0.0240(7) Uani 1 1 d . . . . .
O11 O 0.6642(3) 0.3702(3) 0.2051(3) 0.0297(8) Uani 1 1 d . . . . .
O3 O 0.6948(3) 0.5010(3) -0.0404(3) 0.0319(9) Uani 1 1 d . . . . .
O7 O 0.3515(3) 0.3040(3) 0.1000(3) 0.0361(9) Uani 1 1 d . . . . .
O12 O 0.8007(3) 0.5177(3) 0.3059(3) 0.0333(9) Uani 1 1 d . . . . .
O13 O 0.6190(3) 0.4458(3) 0.3991(3) 0.0335(9) Uani 1 1 d . . . . .
O1 O 0.6088(3) 0.3469(3) -0.1607(3) 0.0382(9) Uani 1 1 d . . . . .
O5 O 0.3615(4) 0.2360(3) -0.0989(3) 0.0465(11) Uani 1 1 d . . . . .
O6 O 0.1783(4) 0.3496(3) -0.0668(3) 0.0467(11) Uani 1 1 d . . . . .
O9 O 0.5696(4) 0.2109(3) 0.0990(4) 0.0514(12) Uani 1 1 d . . . . .
N2 N 0.4015(4) 0.3702(3) 0.6538(3) 0.0315(10) Uani 1 1 d . . . . .
O8 O 0.4869(4) 0.2567(4) 0.2788(3) 0.0550(13) Uani 1 1 d . . . . .
O14 O 0.6334(4) 0.5516(5) 0.6122(4) 0.0718(17) Uani 1 1 d . . . . .
H14A H 0.609314 0.552305 0.671878 0.108 Uiso 1 1 d R U . . .
H14B H 0.647744 0.611575 0.599878 0.108 Uiso 1 1 d R U . . .
N1 N 0.4795(4) 0.3683(4) 0.5807(4) 0.0442(13) Uani 1 1 d . . . . .
N4 N 0.6192(5) 0.0485(4) 0.8082(4) 0.0491(13) Uani 1 1 d . . . . .
N3 N 0.4363(5) 0.2167(5) 0.6180(5) 0.0593(17) Uani 1 1 d . . . . .
N5 N 0.6190(6) 0.0475(5) 0.9759(5) 0.072(2) Uani 1 1 d . . . . .
C2 C 0.3777(5) 0.2786(5) 0.6732(5) 0.0433(15) Uani 1 1 d . . . . .
H2 H 0.326497 0.258797 0.719614 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6096(7) 0.1051(6) 0.8915(5) 0.0586(19) Uani 1 1 d . . . . .
H7 H 0.598378 0.172933 0.890807 0.070 Uiso 1 1 calc R U . . .
C1 C 0.4977(7) 0.2752(6) 0.5619(6) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.547163 0.252679 0.515295 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6367(8) -0.0483(6) 0.8395(7) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.646199 -0.102717 0.797652 0.091 Uiso 1 1 calc R U . . .
C3 C 0.4316(7) 0.1037(6) 0.6251(8) 0.084(3) Uani 1 1 d . . . . .
H3A H 0.399716 0.085869 0.688703 0.101 Uiso 1 1 calc R U . . .
H3B H 0.378716 0.079250 0.566831 0.101 Uiso 1 1 calc R U . . .
C5 C 0.6282(8) 0.0880(7) 0.7046(6) 0.074(2) Uani 1 1 d . . . . .
H5A H 0.626607 0.159268 0.708564 0.089 Uiso 1 1 calc R U . . .
H5B H 0.703053 0.069144 0.684137 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6368(8) -0.0465(7) 0.9449(7) 0.079(3) Uani 1 1 d . . . . .
H8 H 0.647454 -0.100878 0.988799 0.095 Uiso 1 1 calc R U . . .
C4 C 0.5386(9) 0.0566(7) 0.6244(7) 0.084(3) Uani 1 1 d . . . . .
H4A H 0.565721 0.067565 0.557034 0.101 Uiso 1 1 calc R U . . .
H4B H 0.526990 -0.013616 0.631719 0.101 Uiso 1 1 calc R U . . .
O1W O 0.3207(8) 0.2413(8) 0.4029(8) 0.165(4) Uani 1 1 d . U . . .
H1WA H 0.270809 0.203096 0.370282 0.247 Uiso 1 1 d R U . . .
H1WB H 0.373569 0.219346 0.460062 0.247 Uiso 1 1 d 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
O2 Mo3 O4 75.45(14) . . ?
O2 Mo3 O10 75.24(13) . 3_665 ?
O2 Mo3 O10 140.21(14) . . ?
O4 Mo3 O10 82.03(12) . 3_665 ?
O10 Mo3 O4 74.14(13) . . ?
O10 Mo3 O10 75.66(14) . 3_665 ?
O3 Mo3 O2 100.56(16) . . ?
O3 Mo3 O4 159.61(16) . . ?
O3 Mo3 O10 77.64(15) . 3_665 ?
O3 Mo3 O10 99.07(15) . . ?
O1 Mo3 O2 103.75(17) . . ?
O1 Mo3 O4 95.72(16) . . ?
O1 Mo3 O10 104.26(17) . . ?
O1 Mo3 O10 177.69(15) . 3_665 ?
O1 Mo3 O3 104.62(18) . . ?
O4 Mo4 O2 70.70(13) 3_665 3_665 ?
O4 Mo4 N2 77.66(15) 3_665 3_666 ?
O11 Mo4 O2 76.32(14) . 3_665 ?
O11 Mo4 O4 93.40(14) . 3_665 ?
O11 Mo4 N2 163.19(16) . 3_666 ?
O12 Mo4 O2 167.97(15) . 3_665 ?
O12 Mo4 O4 97.41(16) . 3_665 ?
O12 Mo4 O11 103.27(17) . . ?
O12 Mo4 O13 104.78(17) . . ?
O12 Mo4 N2 92.09(18) . 3_666 ?
O13 Mo4 O2 86.89(14) . 3_665 ?
O13 Mo4 O4 148.23(16) . 3_665 ?
O13 Mo4 O11 103.10(17) . . ?
O13 Mo4 N2 79.08(17) . 3_666 ?
N2 Mo4 O2 87.23(15) 3_666 3_665 ?
O4 Mo1 O10 72.18(13) . . ?
O4 Mo1 O3 80.76(13) . 3_665 ?
O10 Mo1 O3 69.95(12) . 3_665 ?
O7 Mo1 O4 144.67(15) . . ?
O7 Mo1 O10 73.51(14) . . ?
O7 Mo1 O3 79.89(15) . 3_665 ?
O5 Mo1 O4 96.50(18) . . ?
O5 Mo1 O10 101.69(17) . . ?
O5 Mo1 O3 171.62(17) . 3_665 ?
O5 Mo1 O7 98.39(19) . . ?
O6 Mo1 O4 103.95(18) . . ?
O6 Mo1 O10 153.49(18) . . ?
O6 Mo1 O3 83.54(18) . 3_665 ?
O6 Mo1 O7 102.90(19) . . ?
O6 Mo1 O5 104.8(2) . . ?
O10 Mo2 O2 72.27(12) . 3_665 ?
O11 Mo2 O2 74.25(13) . 3_665 ?
O11 Mo2 O10 85.50(13) . . ?
O7 Mo2 O2 83.74(15) . 3_665 ?
O7 Mo2 O10 73.08(13) . . ?
O7 Mo2 O11 153.15(16) . . ?
O9 Mo2 O2 161.14(19) . 3_665 ?
O9 Mo2 O10 91.85(18) . . ?
O9 Mo2 O11 94.89(19) . . ?
O9 Mo2 O7 101.66(19) . . ?
O8 Mo2 O2 92.4(2) . 3_665 ?
O8 Mo2 O10 161.9(2) . . ?
O8 Mo2 O11 99.82(18) . . ?
O8 Mo2 O7 96.23(19) . . ?
O8 Mo2 O9 104.8(2) . . ?
O13 Zn1 O13 180.0 . 3_666 ?
O14 Zn1 O13 93.45(17) . . ?
O14 Zn1 O13 86.55(17) . 3_666 ?
O14 Zn1 O13 93.46(17) 3_666 3_666 ?
O14 Zn1 O13 86.54(17) 3_666 . ?
O14 Zn1 O14 180.0 . 3_666 ?
N1 Zn1 O13 82.67(16) 3_666 . ?
N1 Zn1 O13 82.67(16) . 3_666 ?
N1 Zn1 O13 97.33(16) . . ?
N1 Zn1 O13 97.33(16) 3_666 3_666 ?
N1 Zn1 O14 86.6(2) 3_666 . ?
N1 Zn1 O14 93.4(2) 3_666 3_666 ?
N1 Zn1 O14 86.6(2) . 3_666 ?
N1 Zn1 O14 93.4(2) . . ?
N1 Zn1 N1 180.0 3_666 . ?
Mo3 O2 Mo4 107.36(15) . 3_665 ?
Mo3 O2 Mo2 114.61(15) . 3_665 ?
Mo2 O2 Mo4 90.76(13) 3_665 3_665 ?
Mo4 O4 Mo3 105.90(15) 3_665 . ?
Mo1 O4 Mo3 104.98(14) . . ?
Mo1 O4 Mo4 149.07(18) . 3_665 ?
Mo3 O10 Mo3 104.34(14) . 3_665 ?
Mo3 O10 Mo1 104.01(14) . . ?
Mo3 O10 Mo2 150.88(18) . . ?
Mo1 O10 Mo3 96.96(12) . 3_665 ?
Mo1 O10 Mo2 92.73(12) . . ?
Mo2 O10 Mo3 96.93(12) . 3_665 ?
Mo4 O11 Mo2 115.99(18) . . ?
Mo3 O3 Mo1 115.25(18) . 3_665 ?
Mo1 O7 Mo2 115.70(19) . . ?
Mo4 O13 Zn1 133.4(2) . . ?
N1 N2 Mo4 121.8(4) . 3_666 ?
C2 N2 Mo4 131.8(4) . 3_666 ?
C2 N2 N1 106.4(5) . . ?
Zn1 O14 H14A 109.5 . . ?
Zn1 O14 H14B 109.5 . . ?
H14A O14 H14B 104.5 . . ?
N2 N1 Zn1 116.4(4) . . ?
C1 N1 Zn1 134.6(5) . . ?
C1 N1 N2 106.1(5) . . ?
C7 N4 C6 109.6(6) . . ?
C7 N4 C5 123.2(6) . . ?
C6 N4 C5 126.5(7) . . ?
C2 N3 C3 124.8(6) . . ?
C1 N3 C2 104.6(6) . . ?
C1 N3 C3 130.6(6) . . ?
C7 N5 C8 108.2(7) . . ?
N2 C2 N3 111.4(6) . . ?
N2 C2 H2 124.3 . . ?
N3 C2 H2 124.3 . . ?
N4 C7 H7 125.9 . . ?
N5 C7 N4 108.1(7) . . ?
N5 C7 H7 125.9 . . ?
N1 C1 N3 111.5(6) . . ?
N1 C1 H1 124.2 . . ?
N3 C1 H1 124.2 . . ?
N4 C6 H6 127.5 . . ?
C8 C6 N4 105.0(8) . . ?
C8 C6 H6 127.5 . . ?
N3 C3 H3A 108.6 . . ?
N3 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 N3 114.8(7) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
N4 C5 H5A 108.4 . . ?
N4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C4 C5 N4 115.3(8) . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
N5 C8 H8 125.4 . . ?
C6 C8 N5 109.1(7) . . ?
C6 C8 H8 125.4 . . ?
C3 C4 C5 115.1(9) . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
H1WA O1W H1WB 122.0 . . ?
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
Mo3 O2 1.890(3) . ?
Mo3 O4 2.197(3) . ?
Mo3 O10 2.429(3) 3_665 ?
Mo3 O10 1.927(3) . ?
Mo3 O3 1.739(4) . ?
Mo3 O1 1.703(4) . ?
Mo4 O2 2.293(3) 3_665 ?
Mo4 O4 2.035(3) 3_665 ?
Mo4 O11 1.845(4) . ?
Mo4 O12 1.696(4) . ?
Mo4 O13 1.744(3) . ?
Mo4 N2 2.279(5) 3_666 ?
Mo1 O4 1.962(3) . ?
Mo1 O10 2.255(3) . ?
Mo1 O3 2.395(4) 3_665 ?
Mo1 O7 1.917(4) . ?
Mo1 O5 1.702(4) . ?
Mo1 O6 1.698(4) . ?
Mo2 O2 2.273(4) 3_665 ?
Mo2 O10 2.257(3) . ?
Mo2 O11 1.986(4) . ?
Mo2 O7 1.940(4) . ?
Mo2 O9 1.699(5) . ?
Mo2 O8 1.691(4) . ?
Zn1 O13 2.135(4) . ?
Zn1 O13 2.135(4) 3_666 ?
Zn1 O14 2.108(5) . ?
Zn1 O14 2.108(5) 3_666 ?
Zn1 N1 2.098(6) . ?
Zn1 N1 2.098(6) 3_666 ?
N2 N1 1.381(6) . ?
N2 C2 1.306(8) . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8503 . ?
N1 C1 1.309(9) . ?
N4 C7 1.337(9) . ?
N4 C6 1.384(9) . ?
N4 C5 1.455(9) . ?
N3 C2 1.337(8) . ?
N3 C1 1.334(10) . ?
N3 C3 1.540(10) . ?
N5 C7 1.335(9) . ?
N5 C8 1.361(11) . ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C6 H6 0.9300 . ?
C6 C8 1.359(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.394(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.440(12) . ?
C8 H8 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.9492 . ?
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 N2 N1 Zn1 -18.4(5) 3_666 . . . ?
Mo4 N2 N1 C1 178.2(5) 3_666 . . . ?
Mo4 N2 C2 N3 -177.8(4) 3_666 . . . ?
Zn1 N1 C1 N3 -158.8(5) . . . . ?
O2 Mo3 O3 Mo1 68.47(19) . . . 3_665 ?
O2 Mo4 O11 Mo2 -14.33(16) 3_665 . . . ?
O2 Mo4 O13 Zn1 -62.2(3) 3_665 . . . ?
O4 Mo3 O2 Mo4 -5.68(13) . . . 3_665 ?
O4 Mo3 O2 Mo2 93.44(17) . . . 3_665 ?
O4 Mo3 O3 Mo1 -8.1(5) . . . 3_665 ?
O4 Mo4 O11 Mo2 -83.53(19) 3_665 . . . ?
O4 Mo4 O13 Zn1 -17.9(5) 3_665 . . . ?
O10 Mo3 O2 Mo4 -46.9(3) . . . 3_665 ?
O10 Mo3 O2 Mo4 -91.11(15) 3_665 . . 3_665 ?
O10 Mo3 O2 Mo2 52.2(3) . . . 3_665 ?
O10 Mo3 O2 Mo2 8.01(14) 3_665 . . 3_665 ?
O10 Mo3 O3 Mo1 -3.70(15) 3_665 . . 3_665 ?
O10 Mo3 O3 Mo1 -76.74(19) . . . 3_665 ?
O11 Mo4 O13 Zn1 -137.4(3) . . . . ?
O3 Mo3 O2 Mo4 -165.19(16) . . . 3_665 ?
O3 Mo3 O2 Mo2 -66.1(2) . . . 3_665 ?
O12 Mo4 O11 Mo2 178.03(19) . . . . ?
O12 Mo4 O13 Zn1 114.9(3) . . . . ?
O13 Mo4 O11 Mo2 69.1(2) . . . . ?
O1 Mo3 O2 Mo4 86.76(19) . . . 3_665 ?
O1 Mo3 O2 Mo2 -174.13(18) . . . 3_665 ?
O1 Mo3 O3 Mo1 175.84(18) . . . 3_665 ?
N2 Mo4 O11 Mo2 -26.5(7) 3_666 . . . ?
N2 Mo4 O13 Zn1 25.6(3) 3_666 . . . ?
N2 N1 C1 N3 0.1(8) . . . . ?
N1 N2 C2 N3 0.6(7) . . . . ?
N4 C6 C8 N5 0.6(10) . . . . ?
N4 C5 C4 C3 77.4(11) . . . . ?
N3 C3 C4 C5 56.2(12) . . . . ?
C2 N2 N1 Zn1 163.0(4) . . . . ?
C2 N2 N1 C1 -0.4(7) . . . . ?
C2 N3 C1 N1 0.2(9) . . . . ?
C2 N3 C3 C4 -138.5(8) . . . . ?
C7 N4 C6 C8 0.1(9) . . . . ?
C7 N4 C5 C4 -121.3(9) . . . . ?
C7 N5 C8 C6 -1.1(10) . . . . ?
C1 N3 C2 N2 -0.5(8) . . . . ?
C1 N3 C3 C4 39.3(13) . . . . ?
C6 N4 C7 N5 -0.7(9) . . . . ?
C6 N4 C5 C4 69.2(11) . . . . ?
C3 N3 C2 N2 177.8(7) . . . . ?
C3 N3 C1 N1 -177.9(7) . . . . ?
C5 N4 C7 N5 -171.8(7) . . . . ?
C5 N4 C6 C8 170.8(8) . . . . ?
C8 N5 C7 N4 1.1(9) . . . . ?
