#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:22:54 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715025.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_7715025
loop_
_publ_author_name
'Liang, Ju-Ju'
'Lin, Yu-Chun'
'Chang, Zhi-Han'
'Wang, Xiuli'
_publ_section_title
;
 Improved capacitive performances and electrocatalytic reduction activity
 by regulating the bonding interaction between
 Zn-bistriazole-pyrazine/pyridine units and diverse Anderson-type
 polyoxometalates.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3020
_journal_page_last               3026
_journal_paper_doi               10.1039/d3dt04195f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H30 Cr Mo6 N14 O30 Zn2, 8(H2 O)'
_chemical_formula_sum            'C18 H46 Cr Mo6 N14 O38 Zn2'
_chemical_formula_weight         1825.07
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-11
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                106.3250(10)
_cell_angle_beta                 108.7950(10)
_cell_angle_gamma                105.3600(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8994(3)
_cell_length_b                   11.1130(3)
_cell_length_c                   12.3426(3)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     1249.96(6)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51494
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.097
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0236
_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)+(0.0313P)²+1.8876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4389
_reflns_number_total             4961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04195f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7715023--7715025.cif.'
_cod_original_cell_volume        1249.95(6)
_cod_database_code               7715025
_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
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H8-H14B
 2.4 with sigma of 0.02
3.a Free rotating group:
 O14(H14A,H14B), O13(H13A,H13B), O16(H16A,H16B), O15(H15A,H15B)
3.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.c Ternary CH refined with riding coordinates:
 O11(H11), O12(H12), O8(H8)
3.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C1(H1), C4(H4), C2(H2), C3(H3)
;
_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
Mo1 Mo 0.72638(3) 0.20753(2) 0.36482(2) 0.02002(7) Uani 1 1 d . . . . .
Mo2 Mo 0.79095(3) 0.43110(2) 0.64074(2) 0.02106(7) Uani 1 1 d . . . . .
Mo3 Mo 1.07040(3) 0.72170(2) 0.77914(2) 0.02195(8) Uani 1 1 d . . . . .
Zn1 Zn 0.40913(4) 0.20416(4) 0.13471(3) 0.02798(10) Uani 1 1 d . . . . .
Cr1 Cr 1.000000 0.500000 0.500000 0.01472(13) Uani 1 2 d S . P . .
O11 O 1.1601(2) 0.60798(18) 0.66474(18) 0.0189(4) Uani 1 1 d . . . . .
H11 H 1.216058 0.561780 0.701489 0.028 Uiso 1 1 calc R U . . .
O4 O 0.6721(2) 0.3345(2) 0.46305(19) 0.0239(4) Uani 1 1 d . . . . .
O3 O 0.8584(2) 0.16896(19) 0.30451(19) 0.0237(4) Uani 1 1 d . . . . .
O12 O 0.9168(2) 0.35109(19) 0.54398(18) 0.0189(4) Uani 1 1 d . . . . .
H12 H 0.979306 0.312761 0.585540 0.028 Uiso 1 1 calc R U . . .
O8 O 0.8990(2) 0.59004(19) 0.57903(18) 0.0196(4) Uani 1 1 d . . . . .
H8 H 0.843162 0.631914 0.535068 0.029 Uiso 1 1 calc DR U . . .
O7 O 0.9732(2) 0.5487(2) 0.77458(19) 0.0258(4) Uani 1 1 d . . . . .
O1 O 0.5794(2) 0.1560(2) 0.2277(2) 0.0281(5) Uani 1 1 d . . . . .
O2 O 0.6983(2) 0.0815(2) 0.4176(2) 0.0318(5) Uani 1 1 d . . . . .
O1W O 0.4035(2) 0.2772(2) 0.3117(2) 0.0315(5) Uani 1 1 d . . . . .
H1WA H 0.485870 0.307312 0.369793 0.047 Uiso 1 1 d R U . . .
H1WB H 0.381899 0.346410 0.320352 0.047 Uiso 1 1 d R U . . .
O10 O 1.2183(3) 0.7822(2) 0.9167(2) 0.0364(5) Uani 1 1 d . . . . .
O9 O 0.9717(3) 0.8097(2) 0.8114(2) 0.0354(5) Uani 1 1 d . . . . .
O5 O 0.7582(3) 0.3006(2) 0.6888(2) 0.0352(5) Uani 1 1 d . . . . .
O6 O 0.6882(3) 0.5148(2) 0.6735(2) 0.0355(5) Uani 1 1 d . . . . .
O2W O 0.2647(3) 0.0220(2) 0.1076(2) 0.0430(6) Uani 1 1 d . . . . .
H2WA H 0.293961 0.004600 0.171810 0.064 Uiso 1 1 d R U . . .
H2WB H 0.262105 -0.042927 0.049059 0.064 Uiso 1 1 d R U . . .
N1 N 0.2519(3) 0.2691(3) 0.0448(2) 0.0275(6) Uani 1 1 d . . . . .
N3 N 0.6689(3) 0.4984(3) 0.2282(3) 0.0281(6) Uani 1 1 d . . . . .
N2 N 0.5316(3) 0.4052(3) 0.1661(3) 0.0281(6) Uani 1 1 d . . . . .
N4 N 0.9201(3) 0.7630(3) 0.3442(2) 0.0269(6) Uani 1 1 d . . . . .
N7 N 0.5303(3) 0.6010(3) 0.1578(3) 0.0300(6) Uani 1 1 d . . . . .
N6 N 0.7697(3) 0.8478(3) 0.2522(3) 0.0317(6) Uani 1 1 d . . . . .
N5 N 0.9035(3) 0.9429(3) 0.3152(3) 0.0310(6) Uani 1 1 d . . . . .
O14 O 0.7985(3) 0.7871(3) 0.5595(3) 0.0549(8) Uani 1 1 d G . . . .
H14A H 0.804474 0.818857 0.633044 0.082 Uiso 1 1 d G U . . .
H14B H 0.715147 0.772905 0.512172 0.082 Uiso 1 1 d DG U . . .
C7 C 0.6639(3) 0.6135(3) 0.2212(3) 0.0259(6) Uani 1 1 d . . . . .
C6 C 0.4527(3) 0.4700(3) 0.1261(3) 0.0261(6) Uani 1 1 d . . . . .
C8 C 0.7853(3) 0.7416(3) 0.2730(3) 0.0249(6) Uani 1 1 d . . . . .
O3W O 0.4113(4) 0.0969(4) -0.0352(3) 0.0684(9) Uani 1 1 d . . . . .
H3WA H 0.481869 0.144913 -0.041672 0.103 Uiso 1 1 d R U . . .
H3WB H 0.339969 0.088559 -0.096448 0.103 Uiso 1 1 d R U . . .
C5 C 0.2997(3) 0.3989(3) 0.0564(3) 0.0267(6) Uani 1 1 d . . . . .
C9 C 0.9904(3) 0.8918(3) 0.3687(3) 0.0290(7) Uani 1 1 d . . . . .
H9 H 1.086913 0.939457 0.416607 0.035 Uiso 1 1 calc R U . . .
C1 C 0.1135(4) 0.1940(4) -0.0204(3) 0.0362(8) Uani 1 1 d . . . . .
H1 H 0.078865 0.104449 -0.028257 0.043 Uiso 1 1 calc R U . . .
O13 O 0.5648(3) -0.1652(4) 0.4336(4) 0.0755(11) Uani 1 1 d G . . . .
H13A H 0.596345 -0.108744 0.405226 0.113 Uiso 1 1 d G U . . .
H13B H 0.479189 -0.210971 0.381229 0.113 Uiso 1 1 d G U . . .
C4 C 0.2120(4) 0.4572(4) 0.0039(3) 0.0370(8) Uani 1 1 d . . . . .
H4 H 0.247861 0.547529 0.014165 0.044 Uiso 1 1 calc R U . . .
O16 O 0.3307(5) -0.0347(4) 0.3140(3) 0.0810(12) Uani 1 1 d G . . . .
H16A H 0.296659 -0.110798 0.317831 0.122 Uiso 1 1 d G U . . .
H16B H 0.388378 0.018911 0.388958 0.122 Uiso 1 1 d G U . . .
C2 C 0.0207(4) 0.2453(4) -0.0762(3) 0.0418(9) Uani 1 1 d . . . . .
H2 H -0.074689 0.190311 -0.121976 0.050 Uiso 1 1 calc R U . . .
C3 C 0.0696(4) 0.3774(4) -0.0641(3) 0.0409(9) Uani 1 1 d . . . . .
H3 H 0.007776 0.413113 -0.101176 0.049 Uiso 1 1 calc R U . . .
O15 O 0.4245(6) 0.7993(5) 0.1395(5) 0.1096(16) Uani 1 1 d G . . . .
H15A H 0.452410 0.743082 0.164057 0.164 Uiso 1 1 d G U . . .
H15B H 0.440385 0.862884 0.206166 0.164 Uiso 1 1 d G U . . .
H5 H 0.921(5) 1.021(5) 0.323(4) 0.055(13) Uiso 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'
Cr Cr 0.3209 0.6236 '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
O4 Mo1 O11 83.92(8) . 2_766 ?
O4 Mo1 O12 71.67(8) . . ?
O3 Mo1 O11 71.54(7) . 2_766 ?
O3 Mo1 O4 150.71(8) . . ?
O3 Mo1 O12 85.23(8) . . ?
O12 Mo1 O11 71.47(7) . 2_766 ?
O1 Mo1 O11 91.15(9) . 2_766 ?
O1 Mo1 O4 94.03(9) . . ?
O1 Mo1 O3 102.01(10) . . ?
O1 Mo1 O12 158.20(8) . . ?
O2 Mo1 O11 160.86(9) . 2_766 ?
O2 Mo1 O4 101.34(10) . . ?
O2 Mo1 O3 97.35(10) . . ?
O2 Mo1 O12 92.54(9) . . ?
O2 Mo1 O1 106.67(11) . . ?
O4 Mo2 O12 70.92(8) . . ?
O4 Mo2 O8 82.76(8) . . ?
O12 Mo2 O8 70.20(7) . . ?
O7 Mo2 O4 149.16(9) . . ?
O7 Mo2 O12 83.86(8) . . ?
O7 Mo2 O8 71.92(8) . . ?
O5 Mo2 O4 100.43(10) . . ?
O5 Mo2 O12 93.00(10) . . ?
O5 Mo2 O8 161.03(10) . . ?
O5 Mo2 O7 98.28(10) . . ?
O6 Mo2 O4 96.28(10) . . ?
O6 Mo2 O12 159.35(10) . . ?
O6 Mo2 O8 92.62(10) . . ?
O6 Mo2 O7 102.07(11) . . ?
O6 Mo2 O5 105.50(12) . . ?
O11 Mo3 O8 70.45(7) . . ?
O3 Mo3 O11 71.34(7) 2_766 . ?
O3 Mo3 O8 81.86(8) 2_766 . ?
O7 Mo3 O11 85.08(8) . . ?
O7 Mo3 O3 149.71(9) . 2_766 ?
O7 Mo3 O8 72.28(8) . . ?
O10 Mo3 O11 93.52(10) . . ?
O10 Mo3 O3 100.50(10) . 2_766 ?
O10 Mo3 O8 162.30(9) . . ?
O10 Mo3 O7 99.65(10) . . ?
O9 Mo3 O11 157.82(10) . . ?
O9 Mo3 O3 93.82(10) . 2_766 ?
O9 Mo3 O8 91.63(10) . . ?
O9 Mo3 O7 102.25(10) . . ?
O9 Mo3 O10 105.62(12) . . ?
O1 Zn1 O1W 85.79(9) . . ?
O1 Zn1 N1 174.98(9) . . ?
O1W Zn1 N1 94.52(9) . . ?
O2W Zn1 O1 90.84(10) . . ?
O2W Zn1 O1W 84.16(10) . . ?
O2W Zn1 N1 94.18(10) . . ?
O2W Zn1 N2 170.18(10) . . ?
O2W Zn1 O3W 87.02(13) . . ?
N2 Zn1 O1 97.23(9) . . ?
N2 Zn1 O1W 90.83(10) . . ?
N2 Zn1 N1 77.76(10) . . ?
O3W Zn1 O1 87.72(11) . . ?
O3W Zn1 O1W 168.96(12) . . ?
O3W Zn1 N1 92.73(12) . . ?
O3W Zn1 N2 98.85(13) . . ?
O11 Cr1 O11 180.0 . 2_766 ?
O11 Cr1 O12 84.66(8) 2_766 . ?
O11 Cr1 O12 84.66(8) . 2_766 ?
O11 Cr1 O12 95.34(8) . . ?
O11 Cr1 O12 95.34(8) 2_766 2_766 ?
O11 Cr1 O8 83.73(8) . . ?
O11 Cr1 O8 83.73(8) 2_766 2_766 ?
O11 Cr1 O8 96.27(8) . 2_766 ?
O11 Cr1 O8 96.27(8) 2_766 . ?
O12 Cr1 O12 180.0 . 2_766 ?
O12 Cr1 O8 83.96(8) 2_766 2_766 ?
O12 Cr1 O8 96.04(8) . 2_766 ?
O12 Cr1 O8 83.96(8) . . ?
O12 Cr1 O8 96.04(8) 2_766 . ?
O8 Cr1 O8 180.0 . 2_766 ?
Mo1 O11 H11 117.9 2_766 . ?
Mo3 O11 Mo1 94.21(7) . 2_766 ?
Mo3 O11 H11 117.9 . . ?
Cr1 O11 Mo1 101.33(8) . 2_766 ?
Cr1 O11 Mo3 103.82(8) . . ?
Cr1 O11 H11 117.9 . . ?
Mo2 O4 Mo1 118.11(10) . . ?
Mo1 O3 Mo3 118.36(10) . 2_766 ?
Mo1 O12 Mo2 94.42(7) . . ?
Mo1 O12 H12 117.6 . . ?
Mo2 O12 H12 117.6 . . ?
Cr1 O12 Mo1 102.53(8) . . ?
Cr1 O12 Mo2 103.41(8) . . ?
Cr1 O12 H12 117.6 . . ?
Mo2 O8 H8 118.7 . . ?
Mo3 O8 Mo2 91.96(7) . . ?
Mo3 O8 H8 118.7 . . ?
Cr1 O8 Mo2 102.43(8) . . ?
Cr1 O8 Mo3 101.98(8) . . ?
Cr1 O8 H8 118.7 . . ?
Mo3 O7 Mo2 119.79(11) . . ?
Mo1 O1 Zn1 145.09(12) . . ?
Zn1 O1W H1WA 109.6 . . ?
Zn1 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
Zn1 O2W H2WA 109.4 . . ?
Zn1 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 104.4 . . ?
C5 N1 Zn1 115.4(2) . . ?
C1 N1 Zn1 126.5(2) . . ?
C1 N1 C5 118.1(3) . . ?
C7 N3 N2 105.7(2) . . ?
N3 N2 Zn1 140.15(19) . . ?
C6 N2 Zn1 112.4(2) . . ?
C6 N2 N3 106.9(2) . . ?
C9 N4 C8 102.6(3) . . ?
C6 N7 C7 103.1(3) . . ?
C8 N6 N5 102.1(3) . . ?
N6 N5 H5 121(3) . . ?
C9 N5 N6 110.5(3) . . ?
C9 N5 H5 128(3) . . ?
H14A O14 H14B 104.5 . . ?
N3 C7 N7 112.4(3) . . ?
N3 C7 C8 125.5(3) . . ?
N7 C7 C8 122.1(3) . . ?
N2 C6 N7 112.0(3) . . ?
N2 C6 C5 120.7(3) . . ?
N7 C6 C5 127.3(3) . . ?
N4 C8 C7 124.8(3) . . ?
N6 C8 N4 114.7(3) . . ?
N6 C8 C7 120.5(3) . . ?
Zn1 O3W H3WA 109.3 . . ?
Zn1 O3W H3WB 109.6 . . ?
H3WA O3W H3WB 104.3 . . ?
N1 C5 C6 113.4(3) . . ?
N1 C5 C4 122.8(3) . . ?
C4 C5 C6 123.8(3) . . ?
N4 C9 H9 124.9 . . ?
N5 C9 N4 110.2(3) . . ?
N5 C9 H9 124.9 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
H13A O13 H13B 104.5 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 H4 120.9 . . ?
H16A O16 H16B 104.5 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
H15A O15 H15B 104.5 . . ?
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
Mo1 O11 2.2881(19) 2_766 ?
Mo1 O4 1.937(2) . ?
Mo1 O3 1.910(2) . ?
Mo1 O12 2.2467(19) . ?
Mo1 O1 1.726(2) . ?
Mo1 O2 1.702(2) . ?
Mo2 O4 1.936(2) . ?
Mo2 O12 2.2808(19) . ?
Mo2 O8 2.3062(19) . ?
Mo2 O7 1.918(2) . ?
Mo2 O5 1.711(2) . ?
Mo2 O6 1.707(2) . ?
Mo3 O11 2.2553(19) . ?
Mo3 O3 1.966(2) 2_766 ?
Mo3 O8 2.297(2) . ?
Mo3 O7 1.909(2) . ?
Mo3 O10 1.718(2) . ?
Mo3 O9 1.699(2) . ?
Zn1 O1 2.133(2) . ?
Zn1 O1W 2.134(2) . ?
Zn1 O2W 2.069(2) . ?
Zn1 N1 2.138(3) . ?
Zn1 N2 2.127(3) . ?
Zn1 O3W 2.113(3) . ?
Cr1 O11 1.9625(19) 2_766 ?
Cr1 O11 1.9625(19) . ?
Cr1 O12 1.9705(18) . ?
Cr1 O12 1.9706(18) 2_766 ?
Cr1 O8 1.9727(19) . ?
Cr1 O8 1.9728(19) 2_766 ?
O11 H11 0.9800 . ?
O12 H12 0.9800 . ?
O8 H8 0.9800 . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8513 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8521 . ?
N1 C5 1.345(4) . ?
N1 C1 1.340(4) . ?
N3 N2 1.376(4) . ?
N3 C7 1.320(4) . ?
N2 C6 1.325(4) . ?
N4 C8 1.361(4) . ?
N4 C9 1.324(4) . ?
N7 C7 1.361(4) . ?
N7 C6 1.343(4) . ?
N6 N5 1.356(4) . ?
N6 C8 1.317(4) . ?
N5 C9 1.322(4) . ?
N5 H5 0.81(5) . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8500 . ?
C7 C8 1.460(4) . ?
C6 C5 1.464(4) . ?
O3W H3WA 0.8538 . ?
O3W H3WB 0.8532 . ?
C5 C4 1.385(5) . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.378(5) . ?
O13 H13A 0.8498 . ?
O13 H13B 0.8499 . ?
C4 H4 0.9300 . ?
C4 C3 1.383(5) . ?
O16 H16A 0.8502 . ?
O16 H16B 0.8503 . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C3 H3 0.9300 . ?
O15 H15A 0.8498 . ?
O15 H15B 0.8502 . ?
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
Zn1 N1 C5 C6 1.8(3) . . . . ?
Zn1 N1 C5 C4 180.0(3) . . . . ?
Zn1 N1 C1 C2 -179.2(3) . . . . ?
Zn1 N2 C6 N7 173.6(2) . . . . ?
Zn1 N2 C6 C5 -6.3(4) . . . . ?
O11 Mo1 O1 Zn1 -67.1(2) 2_766 . . . ?
O4 Mo1 O1 Zn1 16.9(2) . . . . ?
O3 Mo1 O1 Zn1 -138.4(2) . . . . ?
O12 Mo1 O1 Zn1 -30.8(4) . . . . ?
O2 Mo1 O1 Zn1 120.0(2) . . . . ?
N1 C5 C4 C3 -0.6(5) . . . . ?
N1 C1 C2 C3 -0.9(6) . . . . ?
N3 N2 C6 N7 0.3(4) . . . . ?
N3 N2 C6 C5 -179.6(3) . . . . ?
N3 C7 C8 N4 -5.2(5) . . . . ?
N3 C7 C8 N6 174.6(3) . . . . ?
N2 N3 C7 N7 0.1(4) . . . . ?
N2 N3 C7 C8 -179.3(3) . . . . ?
N2 C6 C5 N1 3.2(4) . . . . ?
N2 C6 C5 C4 -175.0(3) . . . . ?
N7 C7 C8 N4 175.5(3) . . . . ?
N7 C7 C8 N6 -4.8(5) . . . . ?
N7 C6 C5 N1 -176.7(3) . . . . ?
N7 C6 C5 C4 5.1(5) . . . . ?
N6 N5 C9 N4 0.1(4) . . . . ?
N5 N6 C8 N4 -0.5(4) . . . . ?
N5 N6 C8 C7 179.7(3) . . . . ?
C7 N3 N2 Zn1 -170.5(3) . . . . ?
C7 N3 N2 C6 -0.3(3) . . . . ?
C7 N7 C6 N2 -0.2(4) . . . . ?
C7 N7 C6 C5 179.7(3) . . . . ?
C6 N7 C7 N3 0.0(4) . . . . ?
C6 N7 C7 C8 179.5(3) . . . . ?
C6 C5 C4 C3 177.4(3) . . . . ?
C8 N4 C9 N5 -0.4(4) . . . . ?
C8 N6 N5 C9 0.2(4) . . . . ?
C5 N1 C1 C2 0.8(5) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C9 N4 C8 N6 0.6(4) . . . . ?
C9 N4 C8 C7 -179.7(3) . . . . ?
C1 N1 C5 C6 -178.2(3) . . . . ?
C1 N1 C5 C4 0.0(5) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
