#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:50:57 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243748.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_7243748
loop_
_publ_author_name
'Ying, Jun'
'Jin, Liang'
'Yu, Hai-Yan'
'Tian, Ai-Xiang'
'Wang, Xiu-Li'
_publ_section_title
;
 A series of polyoxometalate-based hybrid complexes constructed by a
 tripodal ligand containing mixed N/O donors
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7846
_journal_page_last               7854
_journal_paper_doi               10.1039/D1CE01195B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C13 H12 Mo4 N4 O17 Zn'
_chemical_formula_sum            'C13 H12 Mo4 N4 O17 Zn'
_chemical_formula_weight         945.40
_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_block_doi                 10.5517/ccdc.csd.cc26rrnd
_audit_creation_date             2020-12-07
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_audit_update_record
;
2020-12-07 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                83.4150(10)
_cell_angle_beta                 68.1790(10)
_cell_angle_gamma                73.8600(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6183(3)
_cell_length_b                   11.1742(4)
_cell_length_c                   12.2597(4)
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.36
_cell_volume                     1174.92(7)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (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 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_min         1.789
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0270 after correction.
The Ratio of minimum to maximum transmission is 0.7891.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5854
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      10.747
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0257
_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)+(0.0197P)²+1.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5050
_reflns_number_total             5854
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01195b2.cif
_cod_data_source_block           2_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7243745--7243750.cif.'
_cod_database_code               7243748
_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
 O17-O4
 3.5 with sigma of 0.01
3.a Rotating group:
 O15(H15), O14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C9(H9), C5(H5), C1(H1), C11(H11), C13(H13), 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
Mo01 Mo 0.23390(3) 0.98022(2) 0.32142(2) 0.01042(6) Uani 1 1 d . . . . .
Mo02 Mo 0.49272(3) 0.90987(2) -0.10266(2) 0.01056(6) Uani 1 1 d . . . . .
Mo03 Mo 0.55328(3) 0.77318(3) 0.20049(2) 0.01340(7) Uani 1 1 d . . . . .
Mo04 Mo 0.81297(3) 0.83876(3) -0.04373(2) 0.01224(6) Uani 1 1 d . . . . .
Zn1 Zn 0.19840(5) 0.97638(4) 0.62943(4) 0.01688(9) Uani 1 1 d . . . . .
O6 O 0.5547(3) 0.8783(2) 0.03211(19) 0.0130(4) Uani 1 1 d . . . . .
O4 O 0.7341(3) 0.9213(2) -0.16343(19) 0.0138(5) Uani 1 1 d D . . . .
O13 O 0.2620(3) 0.9340(2) 0.4527(2) 0.0171(5) Uani 1 1 d . . . . .
O1 O 0.5193(3) 1.0150(2) -0.23949(19) 0.0132(4) Uani 1 1 d . . . . .
O8 O 0.7574(3) 0.8028(2) 0.1239(2) 0.0162(5) Uani 1 1 d . . . . .
O11 O 0.3254(3) 0.8309(2) 0.2426(2) 0.0137(5) Uani 1 1 d . . . . .
O3 O 0.2920(3) 0.9554(2) -0.0334(2) 0.0166(5) Uani 1 1 d . . . . .
O12 O 0.0408(3) 0.9921(2) 0.3521(2) 0.0188(5) Uani 1 1 d . . . . .
O16 O 0.1843(3) 0.1652(2) 0.5610(2) 0.0253(6) Uani 1 1 d . . . . .
O7 O 0.9862(3) 0.8740(2) -0.0716(2) 0.0223(5) Uani 1 1 d . . . . .
O15 O 0.1200(3) 1.0510(2) 0.7925(2) 0.0223(5) Uani 1 1 d . . . . .
H15 H 0.096572 0.995208 0.846123 0.034 Uiso 1 1 d R U . . .
O5 O 0.8627(3) 0.6911(2) -0.0907(2) 0.0256(6) Uani 1 1 d . . . . .
O10 O 0.5582(3) 0.7390(2) 0.3379(2) 0.0256(6) Uani 1 1 d . . . . .
O14 O 0.4316(3) 0.9449(3) 0.6051(2) 0.0320(7) Uani 1 1 d . . . . .
H14A H 0.472621 0.969367 0.645868 0.048 Uiso 1 1 d R U . . .
H14B H 0.451591 0.908234 0.554704 0.048 Uiso 1 1 d R U . . .
O9 O 0.5746(3) 0.6344(2) 0.1453(2) 0.0263(6) Uani 1 1 d . . . . .
O2 O 0.5258(3) 0.7659(2) -0.1534(2) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.2122(4) 0.5820(3) 0.2016(3) 0.0193(6) Uani 1 1 d . . . . .
N2 N 0.2328(4) 0.6101(3) 0.5853(3) 0.0192(6) Uani 1 1 d . . . . .
N1 N 0.2159(4) 0.7853(3) 0.6620(3) 0.0208(6) Uani 1 1 d . . . . .
C8 C 0.1947(4) 0.2135(3) 0.4634(3) 0.0150(6) Uani 1 1 d . . . . .
C10 C 0.2097(4) 0.5249(3) 0.3127(3) 0.0172(7) Uani 1 1 d . . . . .
C6 C 0.2237(4) 0.5923(3) 0.3948(3) 0.0192(7) Uani 1 1 d . . . . .
H6 H 0.234973 0.673106 0.377912 0.023 Uiso 1 1 calc R U . . .
N4 N 0.1671(5) 0.7172(3) 0.0704(3) 0.0360(9) Uani 1 1 d . . . . .
C7 C 0.2013(4) 0.3478(3) 0.4424(3) 0.0148(6) Uani 1 1 d . . . . .
C12 C 0.1378(5) 0.6988(3) 0.1845(4) 0.0264(8) Uani 1 1 d . . . . .
H12 H 0.076081 0.757161 0.242814 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1978(4) 0.4035(3) 0.3357(3) 0.0168(7) Uani 1 1 d . . . . .
H9 H 0.187478 0.359503 0.280353 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2106(4) 0.4141(3) 0.5282(3) 0.0174(7) Uani 1 1 d . . . . .
H5 H 0.210098 0.377394 0.600288 0.021 Uiso 1 1 calc R U . . .
C1 C 0.1636(4) 0.7330(3) 0.5995(3) 0.0207(7) Uani 1 1 d . . . . .
H1 H 0.088147 0.775635 0.568844 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2205(4) 0.5364(3) 0.5027(3) 0.0169(7) Uani 1 1 d . . . . .
C11 C 0.2904(5) 0.5239(4) 0.0940(3) 0.0291(9) Uani 1 1 d . . . . .
H11 H 0.350953 0.442351 0.080590 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2616(6) 0.6086(4) 0.0127(4) 0.0387(11) Uani 1 1 d . . . . .
H13 H 0.298775 0.596261 -0.067928 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3242(5) 0.6903(3) 0.6898(3) 0.0273(9) Uani 1 1 d . . . . .
H2 H 0.381418 0.699336 0.733609 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3354(5) 0.5818(3) 0.6441(4) 0.0289(9) Uani 1 1 d . . . . .
H3 H 0.399389 0.504038 0.650991 0.035 Uiso 1 1 calc R U . . .
O17 O 0.1995(3) 0.1632(2) 0.3730(2) 0.0180(5) Uani 1 1 d 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'
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 Mo01 O1 70.99(8) 2_675 2_675 ?
O4 Mo01 O17 77.72(9) 2_675 1_565 ?
O13 Mo01 O4 155.17(10) . 2_675 ?
O13 Mo01 O1 89.26(10) . 2_675 ?
O13 Mo01 O11 99.54(10) . . ?
O13 Mo01 O17 85.60(10) . 1_565 ?
O11 Mo01 O4 90.92(9) . 2_675 ?
O11 Mo01 O1 77.51(9) . 2_675 ?
O11 Mo01 O17 160.77(10) . 1_565 ?
O12 Mo01 O4 95.01(10) . 2_675 ?
O12 Mo01 O13 104.80(11) . . ?
O12 Mo01 O1 165.84(10) . 2_675 ?
O12 Mo01 O11 101.27(10) . . ?
O12 Mo01 O17 95.20(10) . 1_565 ?
O17 Mo01 O1 84.09(9) 1_565 2_675 ?
O6 Mo02 O6 76.84(9) . 2_675 ?
O6 Mo02 O4 73.22(9) . . ?
O4 Mo02 O6 81.61(8) . 2_675 ?
O1 Mo02 O6 74.57(8) . 2_675 ?
O1 Mo02 O6 139.38(9) . . ?
O1 Mo02 O4 74.57(9) . . ?
O3 Mo02 O6 76.60(9) . 2_675 ?
O3 Mo02 O6 100.15(10) . . ?
O3 Mo02 O4 158.16(9) . . ?
O3 Mo02 O1 100.59(10) . . ?
O2 Mo02 O6 178.99(10) . 2_675 ?
O2 Mo02 O6 104.05(11) . . ?
O2 Mo02 O4 98.16(10) . . ?
O2 Mo02 O1 104.41(11) . . ?
O2 Mo02 O3 103.66(11) . . ?
O6 Mo03 O1 72.14(8) . 2_675 ?
O8 Mo03 O6 72.95(9) . . ?
O8 Mo03 O1 83.05(9) . 2_675 ?
O8 Mo03 O11 149.96(9) . . ?
O11 Mo03 O6 82.94(9) . . ?
O11 Mo03 O1 72.51(8) . 2_675 ?
O10 Mo03 O6 161.13(11) . . ?
O10 Mo03 O1 90.27(10) . 2_675 ?
O10 Mo03 O8 98.75(11) . . ?
O10 Mo03 O11 98.55(11) . . ?
O9 Mo03 O6 93.70(11) . . ?
O9 Mo03 O1 162.63(11) . 2_675 ?
O9 Mo03 O8 102.77(12) . . ?
O9 Mo03 O11 96.29(11) . . ?
O9 Mo03 O10 104.78(13) . . ?
O6 Mo04 O3 70.71(8) . 2_675 ?
O4 Mo04 O6 72.24(9) . . ?
O4 Mo04 O8 144.16(10) . . ?
O4 Mo04 O3 80.57(9) . 2_675 ?
O8 Mo04 O6 73.26(9) . . ?
O8 Mo04 O3 79.22(9) . 2_675 ?
O7 Mo04 O6 153.26(10) . . ?
O7 Mo04 O4 107.00(11) . . ?
O7 Mo04 O8 99.42(11) . . ?
O7 Mo04 O3 82.71(10) . 2_675 ?
O5 Mo04 O6 101.64(11) . . ?
O5 Mo04 O4 97.98(11) . . ?
O5 Mo04 O8 98.13(11) . . ?
O5 Mo04 O3 172.32(11) . 2_675 ?
O5 Mo04 O7 104.88(13) . . ?
O13 Zn1 O12 88.71(9) . 2_576 ?
O13 Zn1 O16 83.00(9) . 1_565 ?
O13 Zn1 N1 85.74(10) . . ?
O12 Zn1 O16 87.17(10) 2_576 1_565 ?
O15 Zn1 O13 169.21(10) . . ?
O15 Zn1 O12 87.35(10) . 2_576 ?
O15 Zn1 O16 86.77(10) . 1_565 ?
O15 Zn1 O14 94.69(11) . . ?
O15 Zn1 N1 104.32(11) . . ?
O14 Zn1 O13 89.20(10) . . ?
O14 Zn1 O12 177.90(10) . 2_576 ?
O14 Zn1 O16 92.44(11) . 1_565 ?
O14 Zn1 N1 89.55(12) . . ?
N1 Zn1 O12 90.44(11) . 2_576 ?
N1 Zn1 O16 168.54(10) . 1_565 ?
Mo02 O6 Mo02 103.16(9) . 2_675 ?
Mo02 O6 Mo03 150.49(12) . . ?
Mo02 O6 Mo04 104.25(10) . . ?
Mo03 O6 Mo02 97.83(8) . 2_675 ?
Mo04 O6 Mo02 96.57(8) . 2_675 ?
Mo04 O6 Mo03 93.57(8) . . ?
Mo01 O4 Mo02 104.48(9) 2_675 . ?
Mo04 O4 Mo01 149.89(13) . 2_675 ?
Mo04 O4 Mo02 105.61(10) . . ?
Mo01 O13 Zn1 146.38(14) . . ?
Mo01 O1 Mo03 90.50(8) 2_675 2_675 ?
Mo02 O1 Mo01 109.42(10) . 2_675 ?
Mo02 O1 Mo03 114.29(10) . 2_675 ?
Mo03 O8 Mo04 114.65(11) . . ?
Mo01 O11 Mo03 114.91(11) . . ?
Mo02 O3 Mo04 116.03(11) . 2_675 ?
Mo01 O12 Zn1 172.34(15) . 2_576 ?
C8 O16 Zn1 133.9(2) . 1_545 ?
Zn1 O15 H15 110.3 . . ?
Zn1 O14 H14A 129.2 . . ?
Zn1 O14 H14B 89.6 . . ?
H14A O14 H14B 141.3 . . ?
C12 N3 C10 126.0(3) . . ?
C12 N3 C11 108.8(3) . . ?
C11 N3 C10 125.2(3) . . ?
C1 N2 C4 123.0(3) . . ?
C1 N2 C3 106.8(3) . . ?
C3 N2 C4 128.8(3) . . ?
C1 N1 Zn1 115.0(2) . . ?
C1 N1 C2 105.2(3) . . ?
C2 N1 Zn1 132.6(2) . . ?
O16 C8 C7 119.4(3) . . ?
O16 C8 O17 127.6(3) . . ?
O17 C8 C7 112.9(3) . . ?
C6 C10 N3 118.9(3) . . ?
C9 C10 N3 120.0(3) . . ?
C9 C10 C6 121.1(3) . . ?
C10 C6 H6 120.7 . . ?
C10 C6 C4 118.6(3) . . ?
C4 C6 H6 120.7 . . ?
C12 N4 C13 108.7(3) . . ?
C9 C7 C8 118.3(3) . . ?
C9 C7 C5 121.1(3) . . ?
C5 C7 C8 120.7(3) . . ?
N3 C12 H12 125.8 . . ?
N4 C12 N3 108.3(4) . . ?
N4 C12 H12 125.8 . . ?
C10 C9 C7 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C7 C9 H9 120.4 . . ?
C7 C5 H5 121.0 . . ?
C4 C5 C7 118.1(3) . . ?
C4 C5 H5 121.0 . . ?
N2 C1 H1 124.1 . . ?
N1 C1 N2 111.8(3) . . ?
N1 C1 H1 124.1 . . ?
C6 C4 N2 116.7(3) . . ?
C5 C4 N2 121.5(3) . . ?
C5 C4 C6 121.8(3) . . ?
N3 C11 H11 126.8 . . ?
C13 C11 N3 106.5(4) . . ?
C13 C11 H11 126.8 . . ?
N4 C13 H13 126.1 . . ?
C11 C13 N4 107.7(4) . . ?
C11 C13 H13 126.1 . . ?
N1 C2 H2 124.9 . . ?
C3 C2 N1 110.2(3) . . ?
C3 C2 H2 124.9 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 105.9(3) . . ?
C2 C3 H3 127.0 . . ?
C8 O17 Mo01 136.0(2) . 1_545 ?
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
Mo01 O4 2.077(2) 2_675 ?
Mo01 O13 1.728(2) . ?
Mo01 O1 2.221(2) 2_675 ?
Mo01 O11 1.848(2) . ?
Mo01 O12 1.722(2) . ?
Mo01 O17 2.111(2) 1_565 ?
Mo02 O6 2.477(2) 2_675 ?
Mo02 O6 1.922(2) . ?
Mo02 O4 2.196(2) . ?
Mo02 O1 1.912(2) . ?
Mo02 O3 1.744(2) . ?
Mo02 O2 1.696(2) . ?
Mo03 O6 2.252(2) . ?
Mo03 O1 2.327(2) 2_675 ?
Mo03 O8 1.940(2) . ?
Mo03 O11 1.984(2) . ?
Mo03 O10 1.699(2) . ?
Mo03 O9 1.693(2) . ?
Mo04 O6 2.235(2) . ?
Mo04 O4 1.925(2) . ?
Mo04 O8 1.945(2) . ?
Mo04 O3 2.388(2) 2_675 ?
Mo04 O7 1.720(2) . ?
Mo04 O5 1.690(2) . ?
Zn1 O13 2.093(2) . ?
Zn1 O12 2.156(2) 2_576 ?
Zn1 O16 2.166(2) 1_565 ?
Zn1 O15 2.043(2) . ?
Zn1 O14 2.081(3) . ?
Zn1 N1 2.098(3) . ?
O16 C8 1.236(4) . ?
O15 H15 0.8639 . ?
O14 H14A 0.8480 . ?
O14 H14B 0.7152 . ?
N3 C10 1.431(4) . ?
N3 C12 1.338(4) . ?
N3 C11 1.384(5) . ?
N2 C1 1.349(4) . ?
N2 C4 1.433(4) . ?
N2 C3 1.377(5) . ?
N1 C1 1.317(4) . ?
N1 C2 1.376(5) . ?
C8 C7 1.508(4) . ?
C8 O17 1.279(4) . ?
C10 C6 1.389(5) . ?
C10 C9 1.381(4) . ?
C6 H6 0.9300 . ?
C6 C4 1.389(5) . ?
N4 C12 1.324(5) . ?
N4 C13 1.380(6) . ?
C7 C9 1.392(5) . ?
C7 C5 1.395(5) . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.389(5) . ?
C1 H1 0.9300 . ?
C11 H11 0.9300 . ?
C11 C13 1.346(6) . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.354(5) . ?
C3 H3 0.9300 . ?
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 O16 C8 C7 -171.3(2) 1_545 . . . ?
Zn1 O16 C8 O17 9.5(6) 1_545 . . . ?
Zn1 N1 C1 N2 153.9(2) . . . . ?
Zn1 N1 C2 C3 -147.8(3) . . . . ?
O6 Mo02 O3 Mo04 76.15(12) . . . 2_675 ?
O6 Mo02 O3 Mo04 2.44(9) 2_675 . . 2_675 ?
O4 Mo01 O13 Zn1 82.6(4) 2_675 . . . ?
O4 Mo01 O11 Mo03 89.25(12) 2_675 . . . ?
O4 Mo02 O3 Mo04 6.1(3) . . . 2_675 ?
O13 Mo01 O11 Mo03 -68.13(13) . . . . ?
O1 Mo01 O13 Zn1 119.1(2) 2_675 . . . ?
O1 Mo01 O11 Mo03 18.96(10) 2_675 . . . ?
O1 Mo02 O3 Mo04 -68.73(12) . . . 2_675 ?
O11 Mo01 O13 Zn1 -163.7(2) . . . . ?
O12 Mo01 O13 Zn1 -59.3(3) . . . . ?
O12 Mo01 O11 Mo03 -175.45(12) . . . . ?
O16 C8 C7 C9 -173.8(3) . . . . ?
O16 C8 C7 C5 6.1(5) . . . . ?
O16 C8 O17 Mo01 -13.6(6) . . . 1_545 ?
O2 Mo02 O3 Mo04 -176.56(12) . . . 2_675 ?
N3 C10 C6 C4 179.7(3) . . . . ?
N3 C10 C9 C7 177.6(3) . . . . ?
N3 C11 C13 N4 0.1(5) . . . . ?
N1 C2 C3 N2 0.6(5) . . . . ?
C8 C7 C9 C10 -177.5(3) . . . . ?
C8 C7 C5 C4 178.3(3) . . . . ?
C10 N3 C12 N4 -179.5(3) . . . . ?
C10 N3 C11 C13 179.2(3) . . . . ?
C10 C6 C4 N2 -179.0(3) . . . . ?
C10 C6 C4 C5 2.9(5) . . . . ?
C6 C10 C9 C7 -0.6(5) . . . . ?
C7 C8 O17 Mo01 167.1(2) . . . 1_545 ?
C7 C5 C4 N2 -179.0(3) . . . . ?
C7 C5 C4 C6 -1.0(5) . . . . ?
C12 N3 C10 C6 -43.4(5) . . . . ?
C12 N3 C10 C9 138.4(4) . . . . ?
C12 N3 C11 C13 0.3(5) . . . . ?
C12 N4 C13 C11 -0.5(5) . . . . ?
C9 C10 C6 C4 -2.1(5) . . . . ?
C9 C7 C5 C4 -1.7(5) . . . . ?
C5 C7 C9 C10 2.5(5) . . . . ?
C1 N2 C4 C6 38.7(5) . . . . ?
C1 N2 C4 C5 -143.1(4) . . . . ?
C1 N2 C3 C2 -0.8(4) . . . . ?
C1 N1 C2 C3 -0.3(5) . . . . ?
C4 N2 C1 N1 -167.3(3) . . . . ?
C4 N2 C3 C2 166.2(4) . . . . ?
C11 N3 C10 C6 137.9(4) . . . . ?
C11 N3 C10 C9 -40.3(5) . . . . ?
C11 N3 C12 N4 -0.6(4) . . . . ?
C13 N4 C12 N3 0.7(5) . . . . ?
C2 N1 C1 N2 -0.3(4) . . . . ?
C3 N2 C1 N1 0.7(4) . . . . ?
C3 N2 C4 C6 -126.4(4) . . . . ?
C3 N2 C4 C5 51.7(5) . . . . ?
O17 Mo01 O13 Zn1 35.0(2) 1_565 . . . ?
O17 Mo01 O11 Mo03 36.1(3) 1_565 . . . ?
O17 C8 C7 C9 5.5(5) . . . . ?
O17 C8 C7 C5 -174.5(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 1.000 46.0 9.3 ?
