# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2
_audit_block_doi                 10.5517/ccdc.csd.cc26pfr3
_database_code_depnum_ccdc_archive 'CCDC 2046395'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Compound 3'
_chemical_formula_moiety         'C26 H26 Co2 Mo8 N8 O34, 0.5(H4 O2)'
_chemical_formula_sum            'C26 H28 Co2 Mo8 N8 O35'
_chemical_formula_weight         1897.94
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5767(13)
_cell_length_b                   11.1881(15)
_cell_length_c                   12.2524(17)
_cell_angle_alpha                83.416(3)
_cell_angle_beta                 68.138(2)
_cell_angle_gamma                73.915(2)
_cell_volume                     1170.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.873
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0685 before and 0.0319 after correction.
The Ratio of minimum to maximum transmission is 0.8414.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8594
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.428
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4865
_reflns_number_total             5894
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.086
_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)+(0.0462P)²+5.1348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Co1-H3A \\sim Co1-H3B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1W: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
Uanis(O1W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O1W
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
6.a Free rotating group:
 O3(H3A,H3B), O1W(H1WA,H1WB)
6.b Rotating group:
 O4(H4A,H4B)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C9(H9), C5(H5), C11(H11), C3(H3), C1(H1), C12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.76670(5) 0.51954(4) 0.67891(4) 0.00963(10) Uani 1 1 d . . . . .
Mo2 Mo 0.50797(5) 0.58942(4) 1.10260(4) 0.01024(10) Uani 1 1 d . . . . .
Mo3 Mo 0.44743(5) 0.72712(4) 0.79954(4) 0.01298(11) Uani 1 1 d . . . . .
Mo1 Mo 0.18653(5) 0.66209(4) 1.04379(4) 0.01212(11) Uani 1 1 d . . . . .
Co1 Co 0.80436(8) 0.52172(6) 0.37340(6) 0.01332(15) Uani 1 1 d D . . . .
O13 O 0.4461(4) 0.6219(3) 0.9675(3) 0.0130(7) Uani 1 1 d . . . . .
O15 O 0.2643(4) 0.5785(3) 1.1642(3) 0.0141(7) Uani 1 1 d . . . . .
O7 O 0.6764(4) 0.6694(3) 0.7573(3) 0.0132(7) Uani 1 1 d . . . . .
O10 O 0.2422(4) 0.6982(3) 0.8765(3) 0.0160(7) Uani 1 1 d . . . . .
O14 O 0.7092(4) 0.5435(3) 1.0334(3) 0.0162(7) Uani 1 1 d . . . . .
O6 O 0.9607(4) 0.5064(4) 0.6485(3) 0.0181(8) Uani 1 1 d . . . . .
O17 O 0.4807(4) 0.4853(3) 1.2400(3) 0.0136(7) Uani 1 1 d . . . . .
O12 O 0.0120(4) 0.6276(4) 1.0722(4) 0.0219(8) Uani 1 1 d . . . . .
O2 O 0.7997(5) 0.3376(3) 0.6267(3) 0.0177(8) Uani 1 1 d . . . . .
O5 O 0.7405(4) 0.5659(3) 0.5466(3) 0.0165(7) Uani 1 1 d . . . . .
O3 O 0.8790(5) 0.4510(4) 0.2086(3) 0.0212(8) Uani 1 1 d G . . . .
H3A H 0.913394 0.492502 0.146389 0.032 Uiso 1 1 d DG U . . .
H3B H 0.832401 0.406274 0.190430 0.032 Uiso 1 1 d DG U . . .
O9 O 0.4272(5) 0.8655(4) 0.8554(4) 0.0255(9) Uani 1 1 d . . . . .
O4 O 0.5714(5) 0.5554(4) 0.3951(4) 0.0273(9) Uani 1 1 d . . . . .
H4A H 0.577646 0.506444 0.343443 0.041 Uiso 1 1 d R U . . .
H4B H 0.477375 0.592334 0.388174 0.041 Uiso 1 1 d R U . . .
O1 O 0.8142(5) 0.3347(4) 0.4390(4) 0.0241(9) Uani 1 1 d . . . . .
O16 O 0.4760(5) 0.7328(4) 1.1540(4) 0.0213(8) Uani 1 1 d . . . . .
O11 O 0.1376(5) 0.8094(4) 1.0912(4) 0.0253(9) Uani 1 1 d . . . . .
O8 O 0.4428(5) 0.7618(4) 0.6618(4) 0.0248(9) Uani 1 1 d . . . . .
N2 N 0.7674(6) -0.1098(4) 0.4148(4) 0.0191(10) Uani 1 1 d . . . . .
N4 N 0.7885(6) -0.0809(4) 0.7981(4) 0.0199(10) Uani 1 1 d . . . . .
N1 N 0.7849(6) -0.2851(4) 0.3386(4) 0.0173(9) Uani 1 1 d . . . . .
N3 N 0.8337(8) -0.2160(6) 0.9299(6) 0.0386(14) Uani 1 1 d . . . . .
C8 C 0.7906(6) -0.0251(5) 0.6873(5) 0.0178(11) Uani 1 1 d . . . . .
C00S C 0.8039(6) 0.2865(5) 0.5373(5) 0.0145(10) Uani 1 1 d . . . . .
C7 C 0.8016(6) 0.0975(5) 0.6640(5) 0.0158(10) Uani 1 1 d . . . . .
H7 H 0.811274 0.142108 0.719256 0.019 Uiso 1 1 calc R U . . .
C6 C 0.7979(6) 0.1521(5) 0.5572(5) 0.0153(10) Uani 1 1 d . . . . .
C10 C 0.8631(8) -0.1981(5) 0.8160(6) 0.0280(14) Uani 1 1 d . . . . .
H10 H 0.925113 -0.256598 0.757894 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7768(7) -0.0916(5) 0.6046(5) 0.0198(11) Uani 1 1 d . . . . .
H9 H 0.766605 -0.172685 0.620934 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7878(6) 0.0864(5) 0.4729(5) 0.0180(11) Uani 1 1 d . . . . .
H5 H 0.787301 0.123435 0.401042 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7784(6) -0.0358(5) 0.4971(5) 0.0170(10) Uani 1 1 d . . . . .
C11 C 0.7107(8) -0.0243(6) 0.9065(5) 0.0293(14) Uani 1 1 d . . . . .
H11 H 0.650036 0.057084 0.920476 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8377(7) -0.2331(5) 0.4001(5) 0.0205(11) Uani 1 1 d . . . . .
H3 H 0.914136 -0.275443 0.430163 0.025 Uiso 1 1 calc R U . . .
C1 C 0.6737(8) -0.1902(6) 0.3104(6) 0.0275(13) Uani 1 1 d . . . . .
H1 H 0.616293 -0.199558 0.266658 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7387(9) -0.1076(7) 0.9865(6) 0.0387(17) Uani 1 1 d . . . . .
H12 H 0.700776 -0.095075 1.067199 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6625(8) -0.0823(6) 0.3570(6) 0.0275(13) Uani 1 1 d . . . . .
H2 H 0.597211 -0.004900 0.351128 0.033 Uiso 1 1 calc R U . . .
O1W O 0.9215(16) 0.0440(12) 0.1768(13) 0.062(3) Uani 0.5 1 d G U P A 1
H1WA H 0.942920 -0.029534 0.152790 0.094 Uiso 0.5 1 d G U P A 1
H1WB H 0.913611 0.090347 0.118242 0.094 Uiso 0.5 1 d G U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O15 2.064(4) 2_667 ?
Mo4 O7 1.852(3) . ?
Mo4 O6 1.720(4) . ?
Mo4 O17 2.215(4) 2_667 ?
Mo4 O2 2.108(4) . ?
Mo4 O5 1.732(4) . ?
Mo2 O13 2.476(4) 2_667 ?
Mo2 O13 1.923(4) . ?
Mo2 O15 2.204(4) . ?
Mo2 O14 1.741(4) . ?
Mo2 O17 1.910(4) . ?
Mo2 O16 1.696(4) . ?
Mo3 O13 2.247(3) . ?
Mo3 O7 1.985(4) . ?
Mo3 O10 1.939(4) . ?
Mo3 O17 2.338(4) 2_667 ?
Mo3 O9 1.698(4) . ?
Mo3 O8 1.702(4) . ?
Mo1 O13 2.236(4) . ?
Mo1 O15 1.929(4) . ?
Mo1 O10 1.940(4) . ?
Mo1 O14 2.389(4) 2_667 ?
Mo1 O12 1.719(4) . ?
Mo1 O11 1.692(4) . ?
Co1 O6 2.100(4) 2_766 ?
Co1 O5 2.056(4) . ?
Co1 O3 2.047(4) . ?
Co1 O4 2.075(4) . ?
Co1 O1 2.143(4) . ?
Co1 N1 2.124(4) 1_565 ?
O2 C00S 1.275(6) . ?
O3 H3A 0.8498 . ?
O3 H3B 0.8498 . ?
O4 H4A 0.8583 . ?
O4 H4B 0.9114 . ?
O1 C00S 1.243(7) . ?
N2 C4 1.425(7) . ?
N2 C3 1.357(7) . ?
N2 C2 1.384(8) . ?
N4 C8 1.423(7) . ?
N4 C10 1.345(7) . ?
N4 C11 1.383(8) . ?
N1 C3 1.308(7) . ?
N1 C1 1.394(8) . ?
N3 C10 1.319(9) . ?
N3 C12 1.375(10) . ?
C8 C7 1.394(7) . ?
C8 C9 1.388(8) . ?
C00S C6 1.509(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(7) . ?
C6 C5 1.381(8) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C9 C4 1.388(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.386(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.323(10) . ?
C3 H3 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.355(8) . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8498 . ?

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
O15 Mo4 O17 71.44(14) 2_667 2_667 ?
O15 Mo4 O2 77.95(14) 2_667 . ?
O7 Mo4 O15 91.29(15) . 2_667 ?
O7 Mo4 O17 78.15(14) . 2_667 ?
O7 Mo4 O2 161.16(16) . . ?
O6 Mo4 O15 94.42(17) . 2_667 ?
O6 Mo4 O7 101.15(17) . . ?
O6 Mo4 O17 165.76(16) . 2_667 ?
O6 Mo4 O2 95.13(17) . . ?
O6 Mo4 O5 104.45(18) . . ?
O2 Mo4 O17 83.73(14) . 2_667 ?
O5 Mo4 O15 155.82(17) . 2_667 ?
O5 Mo4 O7 99.58(17) . . ?
O5 Mo4 O17 89.63(16) . 2_667 ?
O5 Mo4 O2 85.32(16) . . ?
O13 Mo2 O13 77.08(15) . 2_667 ?
O13 Mo2 O15 73.53(14) . . ?
O15 Mo2 O13 81.50(12) . 2_667 ?
O14 Mo2 O13 76.73(15) . 2_667 ?
O14 Mo2 O13 100.08(17) . . ?
O14 Mo2 O15 158.19(15) . . ?
O14 Mo2 O17 100.61(17) . . ?
O17 Mo2 O13 139.88(16) . . ?
O17 Mo2 O13 74.77(13) . 2_667 ?
O17 Mo2 O15 74.51(14) . . ?
O16 Mo2 O13 178.58(16) . 2_667 ?
O16 Mo2 O13 104.20(18) . . ?
O16 Mo2 O15 98.26(17) . . ?
O16 Mo2 O14 103.54(19) . . ?
O16 Mo2 O17 103.81(18) . . ?
O13 Mo3 O17 72.15(13) . 2_667 ?
O7 Mo3 O13 82.86(14) . . ?
O7 Mo3 O17 72.74(13) . 2_667 ?
O10 Mo3 O13 72.99(14) . . ?
O10 Mo3 O7 150.08(15) . . ?
O10 Mo3 O17 83.06(14) . 2_667 ?
O9 Mo3 O13 93.49(18) . . ?
O9 Mo3 O7 95.95(18) . . ?
O9 Mo3 O10 102.77(18) . . ?
O9 Mo3 O17 162.43(18) . 2_667 ?
O9 Mo3 O8 105.0(2) . . ?
O8 Mo3 O13 161.21(18) . . ?
O8 Mo3 O7 98.49(18) . . ?
O8 Mo3 O10 98.95(18) . . ?
O8 Mo3 O17 90.26(17) . 2_667 ?
O13 Mo1 O14 70.72(13) . 2_667 ?
O15 Mo1 O13 72.66(14) . . ?
O15 Mo1 O10 144.48(16) . . ?
O15 Mo1 O14 80.44(14) . 2_667 ?
O10 Mo1 O13 73.23(14) . . ?
O10 Mo1 O14 79.31(14) . 2_667 ?
O12 Mo1 O13 153.34(17) . . ?
O12 Mo1 O15 106.48(18) . . ?
O12 Mo1 O10 99.55(18) . . ?
O12 Mo1 O14 82.78(16) . 2_667 ?
O11 Mo1 O13 101.60(18) . . ?
O11 Mo1 O15 97.97(18) . . ?
O11 Mo1 O10 98.24(19) . . ?
O11 Mo1 O14 172.31(18) . 2_667 ?
O11 Mo1 O12 104.9(2) . . ?
O6 Co1 O1 89.48(16) 2_766 . ?
O6 Co1 N1 90.14(17) 2_766 1_565 ?
O5 Co1 O6 89.91(15) . 2_766 ?
O5 Co1 O4 89.61(16) . . ?
O5 Co1 O1 84.68(15) . . ?
O5 Co1 N1 85.58(16) . 1_565 ?
O3 Co1 O6 87.64(16) . 2_766 ?
O3 Co1 O5 171.47(16) . . ?
O3 Co1 O4 93.08(17) . . ?
O3 Co1 O1 87.13(16) . . ?
O3 Co1 N1 102.59(17) . 1_565 ?
O4 Co1 O6 178.23(17) . 2_766 ?
O4 Co1 O1 92.17(18) . . ?
O4 Co1 N1 88.13(18) . 1_565 ?
N1 Co1 O1 170.25(17) 1_565 . ?
Mo2 O13 Mo2 102.92(14) . 2_667 ?
Mo2 O13 Mo3 150.77(19) . . ?
Mo2 O13 Mo1 104.04(15) . . ?
Mo3 O13 Mo2 98.01(13) . 2_667 ?
Mo1 O13 Mo2 96.49(13) . 2_667 ?
Mo1 O13 Mo3 93.51(13) . . ?
Mo4 O15 Mo2 104.27(15) 2_667 . ?
Mo1 O15 Mo4 150.6(2) . 2_667 ?
Mo1 O15 Mo2 105.07(16) . . ?
Mo4 O7 Mo3 114.45(18) . . ?
Mo3 O10 Mo1 114.72(19) . . ?
Mo2 O14 Mo1 115.98(18) . 2_667 ?
Mo4 O6 Co1 174.1(2) . 2_766 ?
Mo4 O17 Mo3 90.22(13) 2_667 2_667 ?
Mo2 O17 Mo4 109.30(17) . 2_667 ?
Mo2 O17 Mo3 113.89(16) . 2_667 ?
C00S O2 Mo4 136.9(3) . . ?
Mo4 O5 Co1 145.9(2) . . ?
Co1 O3 H3A 122.6 . . ?
Co1 O3 H3B 122.6 . . ?
H3A O3 H3B 104.5 . . ?
Co1 O4 H4A 100.5 . . ?
Co1 O4 H4B 160.4 . . ?
H4A O4 H4B 82.5 . . ?
C00S O1 Co1 132.7(4) . . ?
C3 N2 C4 123.6(5) . . ?
C3 N2 C2 106.6(5) . . ?
C2 N2 C4 128.4(5) . . ?
C10 N4 C8 126.0(5) . . ?
C10 N4 C11 107.7(5) . . ?
C11 N4 C8 126.3(5) . . ?
C3 N1 Co1 114.2(4) . 1_545 ?
C3 N1 C1 105.9(5) . . ?
C1 N1 Co1 132.6(4) . 1_545 ?
C10 N3 C12 108.3(6) . . ?
C7 C8 N4 119.7(5) . . ?
C9 C8 N4 119.9(5) . . ?
C9 C8 C7 120.4(5) . . ?
O2 C00S C6 114.0(5) . . ?
O1 C00S O2 127.2(5) . . ?
O1 C00S C6 118.8(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 H7 120.5 . . ?
C7 C6 C00S 117.4(5) . . ?
C5 C6 C00S 121.3(5) . . ?
C5 C6 C7 121.3(5) . . ?
N4 C10 H10 125.7 . . ?
N3 C10 N4 108.5(6) . . ?
N3 C10 H10 125.7 . . ?
C8 C9 H9 120.4 . . ?
C4 C9 C8 119.3(5) . . ?
C4 C9 H9 120.4 . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C9 C4 N2 116.6(5) . . ?
C5 C4 N2 122.3(5) . . ?
C5 C4 C9 121.1(5) . . ?
N4 C11 H11 126.4 . . ?
C12 C11 N4 107.2(6) . . ?
C12 C11 H11 126.4 . . ?
N2 C3 H3 124.1 . . ?
N1 C3 N2 111.8(5) . . ?
N1 C3 H3 124.1 . . ?
N1 C1 H1 125.4 . . ?
C2 C1 N1 109.2(5) . . ?
C2 C1 H1 125.4 . . ?
N3 C12 H12 125.9 . . ?
C11 C12 N3 108.2(6) . . ?
C11 C12 H12 125.9 . . ?
N2 C2 H2 126.7 . . ?
C1 C2 N2 106.5(5) . . ?
C1 C2 H2 126.7 . . ?
H1WA O1W H1WB 104.5 . . ?

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 O2 C00S O1 13.5(9) . . . . ?
Mo4 O2 C00S C6 -167.5(4) . . . . ?
Co1 O1 C00S O2 -7.9(9) . . . . ?
Co1 O1 C00S C6 173.2(4) . . . . ?
Co1 N1 C3 N2 -153.7(4) 1_545 . . . ?
Co1 N1 C1 C2 147.0(5) 1_545 . . . ?
O13 Mo2 O14 Mo1 -76.4(2) . . . 2_667 ?
O13 Mo2 O14 Mo1 -2.33(16) 2_667 . . 2_667 ?
O15 Mo4 O7 Mo3 -89.40(19) 2_667 . . . ?
O15 Mo4 O5 Co1 -80.0(6) 2_667 . . . ?
O15 Mo2 O14 Mo1 -5.7(5) . . . 2_667 ?
O7 Mo4 O5 Co1 164.4(4) . . . . ?
O6 Mo4 O7 Mo3 175.84(19) . . . . ?
O6 Mo4 O5 Co1 60.2(4) . . . . ?
O17 Mo4 O7 Mo3 -18.67(17) 2_667 . . . ?
O17 Mo4 O5 Co1 -117.6(4) 2_667 . . . ?
O17 Mo2 O14 Mo1 69.1(2) . . . 2_667 ?
O2 Mo4 O7 Mo3 -34.9(6) . . . . ?
O2 Mo4 O5 Co1 -33.9(4) . . . . ?
O2 C00S C6 C7 -5.1(7) . . . . ?
O2 C00S C6 C5 174.3(5) . . . . ?
O5 Mo4 O7 Mo3 68.9(2) . . . . ?
O1 C00S C6 C7 173.9(5) . . . . ?
O1 C00S C6 C5 -6.6(8) . . . . ?
O16 Mo2 O14 Mo1 176.2(2) . . . 2_667 ?
N4 C8 C7 C6 -177.7(5) . . . . ?
N4 C8 C9 C4 179.7(5) . . . . ?
N4 C11 C12 N3 0.2(8) . . . . ?
N1 C1 C2 N2 -0.1(7) . . . . ?
C8 N4 C10 N3 180.0(6) . . . . ?
C8 N4 C11 C12 -179.9(6) . . . . ?
C8 C7 C6 C00S 177.7(5) . . . . ?
C8 C7 C6 C5 -1.8(8) . . . . ?
C8 C9 C4 N2 178.6(5) . . . . ?
C8 C9 C4 C5 -2.4(9) . . . . ?
C00S C6 C5 C4 -178.3(5) . . . . ?
C7 C8 C9 C4 1.8(8) . . . . ?
C7 C6 C5 C4 1.2(8) . . . . ?
C6 C5 C4 N2 179.9(5) . . . . ?
C6 C5 C4 C9 0.9(8) . . . . ?
C10 N4 C8 C7 -139.1(6) . . . . ?
C10 N4 C8 C9 42.9(9) . . . . ?
C10 N4 C11 C12 -0.4(8) . . . . ?
C10 N3 C12 C11 0.1(9) . . . . ?
C9 C8 C7 C6 0.3(8) . . . . ?
C4 N2 C3 N1 166.7(5) . . . . ?
C4 N2 C2 C1 -166.0(6) . . . . ?
C11 N4 C8 C7 40.2(9) . . . . ?
C11 N4 C8 C9 -137.7(6) . . . . ?
C11 N4 C10 N3 0.5(7) . . . . ?
C3 N2 C4 C9 -38.0(8) . . . . ?
C3 N2 C4 C5 143.0(6) . . . . ?
C3 N2 C2 C1 0.3(7) . . . . ?
C3 N1 C1 C2 -0.1(7) . . . . ?
C1 N1 C3 N2 0.3(7) . . . . ?
C12 N3 C10 N4 -0.4(8) . . . . ?
C2 N2 C4 C9 126.2(7) . . . . ?
C2 N2 C4 C5 -52.8(9) . . . . ?
C2 N2 C3 N1 -0.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc26w0gl
_database_code_depnum_ccdc_archive 'CCDC 2051749'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H13 Fe Mo4 N4 O17'
_chemical_formula_sum            'C13 H13 Fe Mo4 N4 O17'
_chemical_formula_weight         936.88
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.589(4)
_cell_length_b                   11.220(4)
_cell_length_c                   12.270(5)
_cell_angle_alpha                83.409(8)
_cell_angle_beta                 68.107(7)
_cell_angle_gamma                73.943(7)
_cell_volume                     1177.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2001
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.6885.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.643
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8507
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4075
_reflns_number_total             5763
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.666
_refine_diff_density_min         -2.714
_refine_diff_density_rms         0.376
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.007
_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)+(0.1336P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2142
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C3(H3), C6(H6), C13(H13), C4(H4), C12(H12), C11(H11), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.76666(9) 0.51920(7) 0.67892(7) 0.0122(2) Uani 1 1 d . . . . .
Mo02 Mo 0.50795(10) 0.58941(7) 1.10251(7) 0.0130(2) Uani 1 1 d . . . . .
Mo03 Mo 0.18629(10) 0.66201(8) 1.04377(7) 0.0151(2) Uani 1 1 d . . . . .
Mo04 Mo 0.44749(10) 0.72693(8) 0.79942(7) 0.0162(2) Uani 1 1 d . . . . .
Fe1 Fe 0.80485(16) 0.52176(13) 0.37344(12) 0.0134(3) Uani 1 1 d . . . . .
O11 O 0.4452(8) 0.6223(6) 0.9673(6) 0.0142(14) Uani 1 1 d . . . . .
O14 O 0.2642(8) 0.5779(6) 1.1645(6) 0.0159(14) Uani 1 1 d . . . . .
O3 O 0.7392(8) 0.5658(6) 0.5469(6) 0.0187(15) Uani 1 1 d . . . . .
O15 O 0.4812(8) 0.4839(6) 1.2390(6) 0.0144(14) Uani 1 1 d . . . . .
O7 O 0.6768(8) 0.6695(6) 0.7561(6) 0.0179(15) Uani 1 1 d . . . . .
O17 O 0.7099(8) 0.5439(6) 1.0337(6) 0.0192(15) Uani 1 1 d . . . . .
O1 O 0.8000(9) 0.3375(6) 0.6264(7) 0.0229(16) Uani 1 1 d . . . . .
O10 O 0.2416(9) 0.6981(7) 0.8767(6) 0.0216(16) Uani 1 1 d . . . . .
O2 O 0.8139(10) 0.3350(7) 0.4391(7) 0.0280(18) Uani 1 1 d . . . . .
O13 O 0.1387(10) 0.8116(7) 1.0903(7) 0.0296(19) Uani 1 1 d . . . . .
O5 O 0.8802(9) 0.4499(7) 0.2078(6) 0.0231(16) Uani 1 1 d . . . . .
H5A H 0.8271 0.3982 0.2074 0.035 Uiso 1 1 d GR . . . .
H5B H 0.8314 0.5208 0.1875 0.035 Uiso 1 1 d GR . . . .
O12 O 0.0126(8) 0.6287(7) 1.0709(7) 0.0253(17) Uani 1 1 d . . . . .
O6 O 0.5712(9) 0.5534(8) 0.3959(7) 0.0310(19) Uani 1 1 d . . . . .
H6A H 0.5950 0.6259 0.3933 0.046 Uiso 1 1 d GR . . . .
H6B H 0.5594 0.5504 0.3283 0.046 Uiso 1 1 d GR . . . .
O8 O 0.4425(9) 0.7619(8) 0.6621(7) 0.0302(19) Uani 1 1 d . . . . .
O4 O 0.9606(8) 0.5057(7) 0.6496(6) 0.0202(15) Uani 1 1 d . . . . .
O16 O 0.4761(9) 0.7332(7) 1.1543(7) 0.0261(18) Uani 1 1 d . . . . .
O9 O 0.4278(10) 0.8640(8) 0.8550(8) 0.0316(19) Uani 1 1 d . . . . .
N3 N 0.7655(11) -0.1096(8) 0.4155(8) 0.0214(19) Uani 1 1 d . . . . .
N2 N 0.7889(11) -0.0826(8) 0.8006(8) 0.024(2) Uani 1 1 d . . . . .
N4 N 0.7837(11) -0.2852(9) 0.3392(8) 0.0225(19) Uani 1 1 d . . . . .
N1 N 0.8337(14) -0.2151(10) 0.9300(10) 0.041(3) Uani 1 1 d . . . . .
C5 C 0.7922(13) -0.0249(9) 0.6871(9) 0.022(2) Uani 1 1 d . . . . .
C7 C 0.7778(15) -0.0913(10) 0.6033(10) 0.029(3) Uani 1 1 d . . . . .
H7 H 0.7677 -0.1722 0.6192 0.035 Uiso 1 1 calc R . . . .
C9 C 0.7789(13) -0.0358(9) 0.4980(10) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.7980(12) 0.1515(9) 0.5582(9) 0.020(2) Uani 1 1 d . . . . .
C8 C 0.7870(13) 0.0865(9) 0.4739(9) 0.023(2) Uani 1 1 d . . . . .
H8 H 0.7850 0.1239 0.4027 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8592(14) -0.1953(11) 0.8179(10) 0.028(3) Uani 1 1 d . . . . .
H3 H 0.9189 -0.2536 0.7594 0.034 Uiso 1 1 calc R . . . .
C6 C 0.8030(12) 0.0963(10) 0.6639(9) 0.022(2) Uani 1 1 d . . . . .
H6 H 0.8135 0.1404 0.7188 0.027 Uiso 1 1 calc R . . . .
C1 C 0.8038(12) 0.2866(9) 0.5372(8) 0.020(2) Uani 1 1 d . . . . .
C13 C 0.8366(13) -0.2308(10) 0.3992(10) 0.024(2) Uani 1 1 d . . . . .
H13 H 0.9152 -0.2720 0.4274 0.029 Uiso 1 1 calc R . . . .
C4 C 0.7103(15) -0.0254(12) 0.9056(10) 0.032(3) Uani 1 1 d . . . . .
H4 H 0.6479 0.0553 0.9184 0.039 Uiso 1 1 calc R . . . .
C12 C 0.6761(16) -0.1907(11) 0.3117(11) 0.033(3) Uani 1 1 d . . . . .
H12 H 0.6186 -0.2000 0.2681 0.040 Uiso 1 1 calc R . . . .
C11 C 0.6647(16) -0.0841(11) 0.3554(12) 0.036(3) Uani 1 1 d . . . . .
H11 H 0.6008 -0.0072 0.3470 0.043 Uiso 1 1 calc R . . . .
C2 C 0.7393(17) -0.1064(14) 0.9859(12) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.7026 -0.0926 1.0662 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O14 2.059(7) 2_667 ?
Mo01 O3 1.736(7) . ?
Mo01 O15 2.217(7) 2_667 ?
Mo01 O7 1.854(7) . ?
Mo01 O1 2.112(7) . ?
Mo01 O4 1.723(7) . ?
Mo02 O11 2.484(7) 2_667 ?
Mo02 O11 1.932(7) . ?
Mo02 O14 2.208(7) . ?
Mo02 O15 1.915(7) . ?
Mo02 O17 1.748(7) . ?
Mo02 O16 1.708(7) . ?
Mo03 O11 2.233(7) . ?
Mo03 O14 1.939(7) . ?
Mo03 O17 2.400(7) 2_667 ?
Mo03 O10 1.941(7) . ?
Mo03 O13 1.719(8) . ?
Mo03 O12 1.711(7) . ?
Mo04 O11 2.246(7) . ?
Mo04 O15 2.325(7) 2_667 ?
Mo04 O7 1.989(7) . ?
Mo04 O10 1.946(7) . ?
Mo04 O8 1.701(8) . ?
Mo04 O9 1.688(8) . ?
Fe1 O3 2.060(7) . ?
Fe1 O2 2.148(8) . ?
Fe1 O5 2.064(7) . ?
Fe1 O6 2.084(8) . ?
Fe1 O4 2.097(7) 2_766 ?
Fe1 N4 2.127(9) 1_565 ?
O11 Mo02 2.484(7) 2_667 ?
O14 Mo01 2.059(7) 2_667 ?
O15 Mo01 2.217(7) 2_667 ?
O15 Mo04 2.325(7) 2_667 ?
O17 Mo03 2.400(7) 2_667 ?
O1 C1 1.277(12) . ?
O2 C1 1.243(12) . ?
O4 Fe1 2.097(7) 2_766 ?
N3 C9 1.440(13) . ?
N3 C13 1.343(13) . ?
N3 C11 1.376(16) . ?
N2 C5 1.460(13) . ?
N2 C3 1.293(14) . ?
N2 C4 1.355(14) . ?
N4 Fe1 2.127(9) 1_545 ?
N4 C13 1.313(14) . ?
N4 C12 1.369(14) . ?
N1 C3 1.308(15) . ?
N1 C2 1.377(18) . ?
C5 C7 1.404(15) . ?
C5 C6 1.382(15) . ?
C7 C9 1.367(16) . ?
C9 C8 1.387(14) . ?
C10 C8 1.382(15) . ?
C10 C6 1.382(15) . ?
C10 C1 1.521(14) . ?
C4 C2 1.317(18) . ?
C12 C11 1.327(16) . ?

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
O14 Mo01 O15 71.5(3) 2_667 2_667 ?
O14 Mo01 O1 78.2(3) 2_667 . ?
O3 Mo01 O14 155.7(3) . 2_667 ?
O3 Mo01 O15 89.4(3) . 2_667 ?
O3 Mo01 O7 99.0(3) . . ?
O3 Mo01 O1 85.3(3) . . ?
O7 Mo01 O14 91.6(3) . 2_667 ?
O7 Mo01 O15 77.8(3) . 2_667 ?
O7 Mo01 O1 161.6(3) . . ?
O1 Mo01 O15 84.4(3) . 2_667 ?
O4 Mo01 O14 93.9(3) . 2_667 ?
O4 Mo01 O3 105.2(3) . . ?
O4 Mo01 O15 165.3(3) . 2_667 ?
O4 Mo01 O7 101.0(3) . . ?
O4 Mo01 O1 95.1(3) . . ?
O11 Mo02 O11 77.4(3) . 2_667 ?
O11 Mo02 O14 73.5(3) . . ?
O14 Mo02 O11 81.6(2) . 2_667 ?
O15 Mo02 O11 139.5(3) . . ?
O15 Mo02 O11 74.1(3) . 2_667 ?
O15 Mo02 O14 74.3(3) . . ?
O17 Mo02 O11 76.8(3) . 2_667 ?
O17 Mo02 O11 100.5(3) . . ?
O17 Mo02 O14 158.4(3) . . ?
O17 Mo02 O15 100.3(3) . . ?
O16 Mo02 O11 178.4(3) . 2_667 ?
O16 Mo02 O11 104.2(3) . . ?
O16 Mo02 O14 98.4(3) . . ?
O16 Mo02 O15 104.3(3) . . ?
O16 Mo02 O17 103.2(4) . . ?
O11 Mo03 O17 70.9(2) . 2_667 ?
O14 Mo03 O11 72.8(3) . . ?
O14 Mo03 O17 80.4(3) . 2_667 ?
O14 Mo03 O10 144.5(3) . . ?
O10 Mo03 O11 73.2(3) . . ?
O10 Mo03 O17 79.3(3) . 2_667 ?
O13 Mo03 O11 100.9(3) . . ?
O13 Mo03 O14 98.3(3) . . ?
O13 Mo03 O17 171.8(3) . 2_667 ?
O13 Mo03 O10 97.7(4) . . ?
O12 Mo03 O11 153.5(3) . . ?
O12 Mo03 O14 107.0(3) . . ?
O12 Mo03 O17 82.8(3) . 2_667 ?
O12 Mo03 O10 99.0(3) . . ?
O12 Mo03 O13 105.3(4) . . ?
O11 Mo04 O15 72.0(2) . 2_667 ?
O7 Mo04 O11 83.4(3) . . ?
O7 Mo04 O15 72.7(3) . 2_667 ?
O10 Mo04 O11 72.8(3) . . ?
O10 Mo04 O15 83.0(3) . 2_667 ?
O10 Mo04 O7 150.3(3) . . ?
O8 Mo04 O11 161.3(3) . . ?
O8 Mo04 O15 90.7(3) . 2_667 ?
O8 Mo04 O7 98.3(3) . . ?
O8 Mo04 O10 98.9(3) . . ?
O9 Mo04 O11 93.4(3) . . ?
O9 Mo04 O15 162.1(3) . 2_667 ?
O9 Mo04 O7 96.0(4) . . ?
O9 Mo04 O10 102.8(4) . . ?
O9 Mo04 O8 104.9(4) . . ?
O3 Fe1 O2 84.6(3) . . ?
O3 Fe1 O5 171.2(3) . . ?
O3 Fe1 O6 89.1(3) . . ?
O3 Fe1 O4 90.6(3) . 2_766 ?
O3 Fe1 N4 85.5(3) . 1_565 ?
O5 Fe1 O2 86.9(3) . . ?
O5 Fe1 O6 93.1(3) . . ?
O5 Fe1 O4 87.3(3) . 2_766 ?
O5 Fe1 N4 103.0(3) . 1_565 ?
O6 Fe1 O2 91.4(3) . . ?
O6 Fe1 O4 178.7(3) . 2_766 ?
O6 Fe1 N4 88.3(4) . 1_565 ?
O4 Fe1 O2 89.9(3) 2_766 . ?
O4 Fe1 N4 90.4(3) 2_766 1_565 ?
N4 Fe1 O2 170.1(3) 1_565 . ?
Mo02 O11 Mo02 102.6(3) . 2_667 ?
Mo02 O11 Mo03 104.1(3) . . ?
Mo02 O11 Mo04 150.6(4) . . ?
Mo03 O11 Mo02 96.6(2) . 2_667 ?
Mo03 O11 Mo04 93.8(2) . . ?
Mo04 O11 Mo02 98.1(2) . 2_667 ?
Mo01 O14 Mo02 104.4(3) 2_667 . ?
Mo03 O14 Mo01 150.8(4) . 2_667 ?
Mo03 O14 Mo02 104.9(3) . . ?
Mo01 O3 Fe1 145.4(4) . . ?
Mo01 O15 Mo04 90.7(2) 2_667 2_667 ?
Mo02 O15 Mo01 109.2(3) . 2_667 ?
Mo02 O15 Mo04 114.7(3) . 2_667 ?
Mo01 O7 Mo04 114.6(4) . . ?
Mo02 O17 Mo03 115.6(3) . 2_667 ?
C1 O1 Mo01 137.0(7) . . ?
Mo03 O10 Mo04 114.6(3) . . ?
C1 O2 Fe1 132.8(7) . . ?
Mo01 O4 Fe1 174.9(4) . 2_766 ?
C13 N3 C9 123.4(10) . . ?
C13 N3 C11 105.3(9) . . ?
C11 N3 C9 130.4(9) . . ?
C3 N2 C5 126.1(9) . . ?
C3 N2 C4 109.0(10) . . ?
C4 N2 C5 124.9(9) . . ?
C13 N4 Fe1 115.4(7) . 1_545 ?
C13 N4 C12 103.9(9) . . ?
C12 N4 Fe1 134.0(8) . 1_545 ?
C3 N1 C2 106.6(11) . . ?
C7 C5 N2 119.8(10) . . ?
C6 C5 N2 120.2(9) . . ?
C6 C5 C7 120.0(10) . . ?
C9 C7 C5 119.2(10) . . ?
C7 C9 N3 116.3(9) . . ?
C7 C9 C8 121.5(10) . . ?
C8 C9 N3 122.1(10) . . ?
C8 C10 C6 121.2(10) . . ?
C8 C10 C1 120.6(10) . . ?
C6 C10 C1 118.2(9) . . ?
C10 C8 C9 118.5(10) . . ?
N2 C3 N1 109.8(11) . . ?
C5 C6 C10 119.5(10) . . ?
O1 C1 C10 113.5(9) . . ?
O2 C1 O1 127.0(10) . . ?
O2 C1 C10 119.4(9) . . ?
N4 C13 N3 112.9(11) . . ?
C2 C4 N2 106.6(11) . . ?
C11 C12 N4 111.0(11) . . ?
C12 C11 N3 106.7(11) . . ?
C4 C2 N1 107.9(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc26rr0r
_database_code_depnum_ccdc_archive 'CCDC 2048604'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 Cu2 Mo8 N8 O34, 0.5(H4 O2)'
_chemical_formula_sum            'C26 H30 Cu2 Mo8 N8 O35'
_chemical_formula_weight         1909.18
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.593(2)
_cell_length_b                   11.205(2)
_cell_length_c                   12.283(3)
_cell_angle_alpha                83.427(4)
_cell_angle_beta                 68.122(4)
_cell_angle_gamma                73.812(4)
_cell_volume                     1176.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2494
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.057
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.7293.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7578
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.879
_diffrn_reflns_theta_min         1.787
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3929
_reflns_number_total             5076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.535
_refine_diff_density_min         -2.178
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      0.997
_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)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H) groups
2. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
3.a Free rotating group:
 O1W(H1,H1WA,H1WB)
3.b Rotating group:
 O3(H3A,H3B), O17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C11(H11), C2(H2), C5(H5), C4(H4), C7(H7), C3(H3), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.76621(6) 0.01947(5) 0.67869(4) 0.01252(14) Uani 1 1 d . . . . .
Mo4 Mo 0.50812(6) 0.08980(5) 1.10224(4) 0.01233(14) Uani 1 1 d . . . . .
Mo2 Mo 0.44637(6) 0.22688(5) 0.79989(5) 0.01513(14) Uani 1 1 d . . . . .
Mo3 Mo 0.18639(6) 0.16166(5) 1.04426(5) 0.01429(14) Uani 1 1 d . . . . .
Cu05 Cu 0.80197(9) 0.02383(7) 0.37012(6) 0.01505(18) Uani 1 1 d . . . . .
O14 O 0.2663(5) 0.0789(4) 1.1642(4) 0.0152(9) Uani 1 1 d . . . . .
O11 O 0.4450(5) 0.1217(4) 0.9677(4) 0.0146(9) Uani 1 1 d . . . . .
O12 O 0.2420(5) 0.1974(4) 0.8768(4) 0.0178(10) Uani 1 1 d . . . . .
O7 O 0.6756(5) 0.1687(4) 0.7570(4) 0.0152(9) Uani 1 1 d . . . . .
O15 O 0.4812(5) -0.0155(4) 1.2387(4) 0.0144(9) Uani 1 1 d . . . . .
O4 O 0.7367(5) 0.0653(4) 0.5484(4) 0.0197(10) Uani 1 1 d . . . . .
O9 O 0.7090(5) 0.0441(4) 1.0326(4) 0.0191(10) Uani 1 1 d . . . . .
O1 O 0.8003(6) 0.8363(4) 0.6274(4) 0.0226(11) Uani 1 1 d . . . . .
O16 O 0.0124(5) 0.1267(4) 1.0728(4) 0.0254(11) Uani 1 1 d . . . . .
O5 O 0.9602(5) 0.0078(4) 0.6471(4) 0.0206(10) Uani 1 1 d . . . . .
O2 O 0.8147(6) 0.8350(4) 0.4400(4) 0.0263(11) Uani 1 1 d . . . . .
O10 O 0.4765(6) 0.2329(4) 1.1529(4) 0.0230(11) Uani 1 1 d . . . . .
O3 O 0.8816(6) -0.0512(4) 0.2074(4) 0.0238(11) Uani 1 1 d . . . . .
H3A H 0.877285 0.006784 0.156095 0.036 Uiso 1 1 d R U . . .
H3B H 0.819402 -0.091580 0.204463 0.036 Uiso 1 1 d R U . . .
O13 O 0.1371(6) 0.3093(4) 1.0911(4) 0.0271(11) Uani 1 1 d . . . . .
O8 O 0.4253(6) 0.3650(4) 0.8553(4) 0.0272(11) Uani 1 1 d . . . . .
O6 O 0.4417(6) 0.2609(4) 0.6628(4) 0.0270(11) Uani 1 1 d . . . . .
O17 O 0.5689(6) 0.0539(5) 0.3955(4) 0.0322(12) Uani 1 1 d . . . . .
H17A H 0.559570 0.044113 0.330844 0.048 Uiso 1 1 d R U . . .
H17B H 0.566915 0.130396 0.398063 0.048 Uiso 1 1 d R U . . .
N1 N 0.7673(7) 0.3894(5) 0.4150(5) 0.0193(12) Uani 1 1 d . . . . .
N3 N 0.7879(7) 0.4185(5) 0.7985(5) 0.0209(12) Uani 1 1 d . . . . .
N2 N 0.7838(7) 0.2145(5) 0.3386(5) 0.0213(12) Uani 1 1 d . . . . .
C1 C 0.8049(7) 0.7856(6) 0.5370(5) 0.0152(13) Uani 1 1 d . . . . .
C12 C 0.7918(8) 0.4748(6) 0.6873(6) 0.0204(14) Uani 1 1 d . . . . .
N4 N 0.8322(8) 0.2842(6) 0.9306(6) 0.0385(17) Uani 1 1 d . . . . .
C10 C 0.7983(7) 0.6522(6) 0.5590(6) 0.0161(13) Uani 1 1 d . . . . .
C9 C 0.7881(8) 0.5862(6) 0.4726(6) 0.0186(14) Uani 1 1 d . . . . .
H9 H 0.787797 0.622978 0.400853 0.022 Uiso 1 1 calc R U . . .
C13 C 0.7766(8) 0.4080(6) 0.6050(6) 0.0206(14) Uani 1 1 d . . . . .
H13 H 0.765540 0.327358 0.621606 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8014(7) 0.5971(6) 0.6646(6) 0.0189(14) Uani 1 1 d . . . . .
H11 H 0.809926 0.641583 0.720297 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7784(8) 0.4641(6) 0.4985(6) 0.0203(14) Uani 1 1 d . . . . .
C2 C 0.8613(9) 0.3020(7) 0.8166(7) 0.0284(17) Uani 1 1 d . . . . .
H2 H 0.922553 0.243222 0.758697 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8357(8) 0.2676(6) 0.4023(6) 0.0233(15) Uani 1 1 d . . . . .
H5 H 0.910207 0.225119 0.433984 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7108(9) 0.4764(7) 0.9056(6) 0.0297(17) Uani 1 1 d . . . . .
H4 H 0.650913 0.558076 0.918807 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6645(10) 0.4189(7) 0.3557(7) 0.0324(18) Uani 1 1 d . . . . .
H7 H 0.601213 0.496689 0.348290 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7386(10) 0.3927(8) 0.9871(7) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.701248 0.405790 1.067453 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6757(9) 0.3112(6) 0.3112(6) 0.0275(17) Uani 1 1 d . . . . .
H6 H 0.618014 0.302755 0.267526 0.033 Uiso 1 1 calc R U . . .
O1W O -0.0778(16) 0.5436(12) 1.1752(14) 0.068(4) Uani 0.5 1 d G . P . .
H1 H 0.801252 0.914141 0.649186 0.102 Uiso 1 1 d G U . . .
H1WA H -0.076749 0.492959 1.128225 0.102 Uiso 0.5 1 d G U P . .
H1WB H -0.129478 0.613294 1.158419 0.102 Uiso 0.5 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O14 2.071(4) 2_657 ?
Mo1 O7 1.847(4) . ?
Mo1 O15 2.218(4) 2_657 ?
Mo1 O4 1.724(4) . ?
Mo1 O1 2.118(4) 1_545 ?
Mo1 O5 1.724(4) . ?
Mo1 H1 1.19(17) 1_545 ?
Mo4 O14 2.191(4) . ?
Mo4 O11 1.927(4) . ?
Mo4 O11 2.478(4) 2_657 ?
Mo4 O15 1.914(4) . ?
Mo4 O9 1.741(5) . ?
Mo4 O10 1.693(4) . ?
Mo2 O11 2.252(4) . ?
Mo2 O12 1.938(4) . ?
Mo2 O7 1.988(4) . ?
Mo2 O15 2.326(4) 2_657 ?
Mo2 O8 1.692(5) . ?
Mo2 O6 1.698(5) . ?
Mo3 O14 1.937(4) . ?
Mo3 O11 2.231(4) . ?
Mo3 O12 1.946(4) . ?
Mo3 O9 2.390(4) 2_657 ?
Mo3 O16 1.720(5) . ?
Mo3 O13 1.694(5) . ?
Cu05 O4 2.110(4) . ?
Cu05 O5 2.140(4) 2_756 ?
Cu05 O2 2.178(4) 1_545 ?
Cu05 O3 2.043(4) . ?
Cu05 O17 2.072(5) . ?
Cu05 N2 2.097(6) . ?
O1 C1 1.286(7) . ?
O1 H1 0.9449 . ?
O2 C1 1.237(7) . ?
O3 H3A 0.8559 . ?
O3 H3B 0.8557 . ?
O17 H17A 0.8537 . ?
O17 H17B 0.8557 . ?
N1 C8 1.445(8) . ?
N1 C5 1.339(8) . ?
N1 C7 1.382(9) . ?
N3 C12 1.430(8) . ?
N3 C2 1.336(9) . ?
N3 C4 1.379(9) . ?
N2 C5 1.332(8) . ?
N2 C6 1.383(8) . ?
C1 C10 1.502(8) . ?
C12 C13 1.395(9) . ?
C12 C11 1.388(9) . ?
N4 C2 1.325(9) . ?
N4 C3 1.373(11) . ?
C10 C9 1.407(8) . ?
C10 C11 1.379(8) . ?
C9 H9 0.9300 . ?
C9 C8 1.390(9) . ?
C13 H13 0.9300 . ?
C13 C8 1.382(9) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.340(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.342(10) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8497 . ?

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
O14 Mo1 O15 70.73(16) 2_657 2_657 ?
O14 Mo1 O1 77.42(17) 2_657 1_545 ?
O14 Mo1 H1 77(10) 2_657 1_545 ?
O7 Mo1 O14 91.22(18) . 2_657 ?
O7 Mo1 O15 77.60(17) . 2_657 ?
O7 Mo1 O1 160.97(19) . 1_545 ?
O7 Mo1 H1 165(10) . 1_545 ?
O15 Mo1 H1 91(10) 2_657 1_545 ?
O4 Mo1 O14 154.57(19) . 2_657 ?
O4 Mo1 O7 99.5(2) . . ?
O4 Mo1 O15 89.02(19) . 2_657 ?
O4 Mo1 O1 85.58(19) . 1_545 ?
O4 Mo1 H1 89(10) . 1_545 ?
O1 Mo1 O15 84.20(17) 1_545 2_657 ?
O1 Mo1 H1 7(10) 1_545 1_545 ?
O5 Mo1 O14 95.5(2) . 2_657 ?
O5 Mo1 O7 100.96(19) . . ?
O5 Mo1 O15 166.00(18) . 2_657 ?
O5 Mo1 O4 104.9(2) . . ?
O5 Mo1 O1 95.3(2) . 1_545 ?
O5 Mo1 H1 89(10) . 1_545 ?
O14 Mo4 O11 81.67(15) . 2_657 ?
O11 Mo4 O14 73.43(17) . . ?
O11 Mo4 O11 76.97(17) . 2_657 ?
O15 Mo4 O14 74.18(16) . . ?
O15 Mo4 O11 74.25(16) . 2_657 ?
O15 Mo4 O11 139.11(18) . . ?
O9 Mo4 O14 158.22(18) . . ?
O9 Mo4 O11 100.13(19) . . ?
O9 Mo4 O11 76.58(17) . 2_657 ?
O9 Mo4 O15 100.73(19) . . ?
O10 Mo4 O14 98.4(2) . . ?
O10 Mo4 O11 178.73(18) . 2_657 ?
O10 Mo4 O11 104.3(2) . . ?
O10 Mo4 O15 104.5(2) . . ?
O10 Mo4 O9 103.4(2) . . ?
O11 Mo2 O15 71.90(15) . 2_657 ?
O12 Mo2 O11 72.76(16) . . ?
O12 Mo2 O7 149.82(18) . . ?
O12 Mo2 O15 82.93(17) . 2_657 ?
O7 Mo2 O11 83.03(16) . . ?
O7 Mo2 O15 72.42(16) . 2_657 ?
O8 Mo2 O11 93.6(2) . . ?
O8 Mo2 O12 102.8(2) . . ?
O8 Mo2 O7 96.4(2) . . ?
O8 Mo2 O15 162.38(19) . 2_657 ?
O8 Mo2 O6 105.0(2) . . ?
O6 Mo2 O11 161.0(2) . . ?
O6 Mo2 O12 99.0(2) . . ?
O6 Mo2 O7 98.3(2) . . ?
O6 Mo2 O15 90.34(19) . 2_657 ?
O14 Mo3 O11 72.33(17) . . ?
O14 Mo3 O12 144.12(19) . . ?
O14 Mo3 O9 80.59(16) . 2_657 ?
O11 Mo3 O9 70.71(15) . 2_657 ?
O12 Mo3 O11 73.10(16) . . ?
O12 Mo3 O9 79.29(17) . 2_657 ?
O16 Mo3 O14 106.9(2) . . ?
O16 Mo3 O11 153.2(2) . . ?
O16 Mo3 O12 99.6(2) . . ?
O16 Mo3 O9 82.6(2) . 2_657 ?
O13 Mo3 O14 97.9(2) . . ?
O13 Mo3 O11 101.6(2) . . ?
O13 Mo3 O12 98.1(2) . . ?
O13 Mo3 O9 172.3(2) . 2_657 ?
O13 Mo3 O16 105.0(2) . . ?
O4 Cu05 O5 88.59(18) . 2_756 ?
O4 Cu05 O2 82.26(17) . 1_545 ?
O5 Cu05 O2 87.22(18) 2_756 1_545 ?
O3 Cu05 O4 168.70(18) . . ?
O3 Cu05 O5 87.42(18) . 2_756 ?
O3 Cu05 O2 86.99(18) . 1_545 ?
O3 Cu05 O17 95.04(19) . . ?
O3 Cu05 N2 104.8(2) . . ?
O17 Cu05 O4 88.77(19) . . ?
O17 Cu05 O5 177.25(19) . 2_756 ?
O17 Cu05 O2 91.7(2) . 1_545 ?
O17 Cu05 N2 89.9(2) . . ?
N2 Cu05 O4 85.84(19) . . ?
N2 Cu05 O5 90.6(2) . 2_756 ?
N2 Cu05 O2 167.95(19) . 1_545 ?
Mo1 O14 Mo4 104.95(17) 2_657 . ?
Mo3 O14 Mo1 149.6(2) . 2_657 ?
Mo3 O14 Mo4 105.40(18) . . ?
Mo4 O11 Mo4 103.03(17) . 2_657 ?
Mo4 O11 Mo2 150.3(2) . . ?
Mo4 O11 Mo3 104.20(19) . . ?
Mo2 O11 Mo4 98.07(15) . 2_657 ?
Mo3 O11 Mo4 96.62(15) . 2_657 ?
Mo3 O11 Mo2 93.71(15) . . ?
Mo2 O12 Mo3 114.8(2) . . ?
Mo1 O7 Mo2 114.8(2) . . ?
Mo1 O15 Mo2 90.63(15) 2_657 2_657 ?
Mo4 O15 Mo1 109.60(18) . 2_657 ?
Mo4 O15 Mo2 114.58(19) . 2_657 ?
Mo1 O4 Cu05 146.4(3) . . ?
Mo4 O9 Mo3 116.0(2) . 2_657 ?
Mo1 O1 H1 8.8 1_565 . ?
C1 O1 Mo1 136.0(4) . 1_565 ?
C1 O1 H1 138.6 . . ?
Mo1 O5 Cu05 171.7(3) . 2_756 ?
C1 O2 Cu05 134.9(4) . 1_565 ?
Cu05 O3 H3A 109.8 . . ?
Cu05 O3 H3B 109.4 . . ?
H3A O3 H3B 104.1 . . ?
Cu05 O17 H17A 109.6 . . ?
Cu05 O17 H17B 83.8 . . ?
H17A O17 H17B 106.9 . . ?
C5 N1 C8 122.9(6) . . ?
C5 N1 C7 107.6(5) . . ?
C7 N1 C8 128.1(6) . . ?
C2 N3 C12 126.1(6) . . ?
C2 N3 C4 108.2(6) . . ?
C4 N3 C12 125.7(6) . . ?
C5 N2 Cu05 115.2(5) . . ?
C5 N2 C6 104.0(6) . . ?
C6 N2 Cu05 133.5(5) . . ?
O1 C1 C10 112.6(5) . . ?
O2 C1 O1 126.8(6) . . ?
O2 C1 C10 120.6(5) . . ?
C13 C12 N3 119.2(6) . . ?
C11 C12 N3 120.1(6) . . ?
C11 C12 C13 120.6(6) . . ?
C2 N4 C3 108.3(6) . . ?
C9 C10 C1 119.9(6) . . ?
C11 C10 C1 118.9(5) . . ?
C11 C10 C9 121.2(6) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 C10 117.6(6) . . ?
C8 C9 H9 121.2 . . ?
C12 C13 H13 120.7 . . ?
C8 C13 C12 118.6(6) . . ?
C8 C13 H13 120.7 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.6(6) . . ?
C10 C11 H11 120.2 . . ?
C9 C8 N1 121.3(6) . . ?
C13 C8 N1 116.4(6) . . ?
C13 C8 C9 122.3(6) . . ?
N3 C2 H2 125.7 . . ?
N4 C2 N3 108.7(7) . . ?
N4 C2 H2 125.7 . . ?
N1 C5 H5 124.1 . . ?
N2 C5 N1 111.7(6) . . ?
N2 C5 H5 124.1 . . ?
N3 C4 H4 126.5 . . ?
C3 C4 N3 107.0(7) . . ?
C3 C4 H4 126.5 . . ?
N1 C7 H7 127.4 . . ?
C6 C7 N1 105.2(6) . . ?
C6 C7 H7 127.4 . . ?
N4 C3 H3 126.1 . . ?
C4 C3 N4 107.8(7) . . ?
C4 C3 H3 126.1 . . ?
N2 C6 H6 124.3 . . ?
C7 C6 N2 111.4(6) . . ?
C7 C6 H6 124.3 . . ?
H1WA O1W H1WB 104.5 . . ?

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
Mo1 O1 C1 O2 13.3(11) 1_565 . . . ?
Mo1 O1 C1 C10 -167.3(4) 1_565 . . . ?
Cu05 O2 C1 O1 -8.8(11) 1_565 . . . ?
Cu05 O2 C1 C10 171.8(4) 1_565 . . . ?
Cu05 N2 C5 N1 -154.7(5) . . . . ?
Cu05 N2 C6 C7 148.2(6) . . . . ?
O14 Mo1 O7 Mo2 -88.9(2) 2_657 . . . ?
O14 Mo1 O4 Cu05 -84.3(7) 2_657 . . . ?
O14 Mo4 O9 Mo3 -5.8(6) . . . 2_657 ?
O11 Mo4 O9 Mo3 -76.3(2) . . . 2_657 ?
O11 Mo4 O9 Mo3 -2.43(17) 2_657 . . 2_657 ?
O7 Mo1 O4 Cu05 162.0(4) . . . . ?
O15 Mo1 O7 Mo2 -18.9(2) 2_657 . . . ?
O15 Mo1 O4 Cu05 -120.7(5) 2_657 . . . ?
O15 Mo4 O9 Mo3 68.4(2) . . . 2_657 ?
O4 Mo1 O7 Mo2 68.0(3) . . . . ?
O1 Mo1 O7 Mo2 -36.2(7) 1_545 . . . ?
O1 Mo1 O4 Cu05 -36.4(5) 1_545 . . . ?
O1 C1 C10 C9 174.3(6) . . . . ?
O1 C1 C10 C11 -5.2(9) . . . . ?
O5 Mo1 O7 Mo2 175.3(2) . . . . ?
O5 Mo1 O4 Cu05 57.9(5) . . . . ?
O2 C1 C10 C9 -6.2(10) . . . . ?
O2 C1 C10 C11 174.3(6) . . . . ?
O10 Mo4 O9 Mo3 176.3(2) . . . 2_657 ?
N1 C7 C6 N2 -0.9(9) . . . . ?
N3 C12 C13 C8 179.1(6) . . . . ?
N3 C12 C11 C10 -177.2(6) . . . . ?
N3 C4 C3 N4 0.1(9) . . . . ?
C1 C10 C9 C8 -178.4(6) . . . . ?
C1 C10 C11 C12 178.5(6) . . . . ?
C12 N3 C2 N4 179.0(6) . . . . ?
C12 N3 C4 C3 -178.8(6) . . . . ?
C12 C13 C8 N1 178.1(6) . . . . ?
C12 C13 C8 C9 -2.8(11) . . . . ?
C10 C9 C8 N1 179.9(6) . . . . ?
C10 C9 C8 C13 0.9(10) . . . . ?
C9 C10 C11 C12 -1.0(10) . . . . ?
C13 C12 C11 C10 -1.0(10) . . . . ?
C11 C12 C13 C8 2.9(10) . . . . ?
C11 C10 C9 C8 1.1(10) . . . . ?
C8 N1 C5 N2 167.2(6) . . . . ?
C8 N1 C7 C6 -166.0(7) . . . . ?
C2 N3 C12 C13 43.9(10) . . . . ?
C2 N3 C12 C11 -139.8(7) . . . . ?
C2 N3 C4 C3 -0.4(9) . . . . ?
C2 N4 C3 C4 0.3(9) . . . . ?
C5 N1 C8 C9 143.7(7) . . . . ?
C5 N1 C8 C13 -37.2(10) . . . . ?
C5 N1 C7 C6 0.7(8) . . . . ?
C5 N2 C6 C7 0.8(8) . . . . ?
C4 N3 C12 C13 -138.0(7) . . . . ?
C4 N3 C12 C11 38.3(10) . . . . ?
C4 N3 C2 N4 0.6(8) . . . . ?
C7 N1 C8 C9 -51.4(10) . . . . ?
C7 N1 C8 C13 127.7(8) . . . . ?
C7 N1 C5 N2 -0.3(8) . . . . ?
C3 N4 C2 N3 -0.5(9) . . . . ?
C6 N2 C5 N1 -0.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC3
_audit_block_doi                 10.5517/ccdc.csd.cc26rrnd
_database_code_depnum_ccdc_archive 'CCDC 2048624'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H12 Mo4 N4 O17 Zn'
_chemical_formula_sum            'C13 H12 Mo4 N4 O17 Zn'
_chemical_formula_weight         945.40
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6183(3)
_cell_length_b                   11.1742(4)
_cell_length_c                   12.2597(4)
_cell_angle_alpha                83.4150(10)
_cell_angle_beta                 68.1790(10)
_cell_angle_gamma                73.8600(10)
_cell_volume                     1174.92(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5050
_reflns_number_total             5854
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      10.747
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC4
_audit_block_doi                 10.5517/ccdc.csd.cc26rrqg
_database_code_depnum_ccdc_archive 'CCDC 2048626'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H13 Mo4 N4 Ni O17'
_chemical_formula_sum            'C13 H13 Mo4 N4 Ni O17'
_chemical_formula_weight         939.74
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5458(5)
_cell_length_b                   11.1569(6)
_cell_length_c                   12.2071(7)
_cell_angle_alpha                83.6190(10)
_cell_angle_beta                 68.1620(10)
_cell_angle_gamma                74.0840(10)
_cell_volume                     1160.46(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.992
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0438 before and 0.0219 after correction.
The Ratio of minimum to maximum transmission is 0.9266.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.689
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8513
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_min         1.797
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5143
_reflns_number_total             5772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.032
_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)+(0.0276P)²+0.8552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O14(H14A,H14B), O15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C9(H9), C8(H8), C13(H13), C11(H11), C3(H3), C1(H1), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.23234(3) 0.97962(2) 0.32208(2) 0.01021(5) Uani 1 1 d . . . . .
Mo2 Mo 0.49192(3) 0.91070(2) -0.10334(2) 0.01078(5) Uani 1 1 d . . . . .
Mo3 Mo 0.55279(3) 0.77189(2) 0.20041(2) 0.01331(6) Uani 1 1 d . . . . .
Mo1 Mo 0.81424(3) 0.83750(2) -0.04428(2) 0.01243(5) Uani 1 1 d . . . . .
Ni1 Ni 0.19518(4) 0.97958(3) 0.62521(3) 0.01310(8) Uani 1 1 d . . . . .
O4 O 0.7357(2) 0.92183(17) -0.16466(15) 0.0139(4) Uani 1 1 d . . . . .
O6 O 0.5539(2) 0.87836(17) 0.03217(15) 0.0134(4) Uani 1 1 d . . . . .
O10 O 0.3225(2) 0.83001(17) 0.24322(16) 0.0137(4) Uani 1 1 d . . . . .
O13 O 0.2601(2) 0.93347(17) 0.45431(16) 0.0153(4) Uani 1 1 d . . . . .
O8 O 0.7583(2) 0.80148(18) 0.12389(16) 0.0155(4) Uani 1 1 d . . . . .
O17 O 0.1989(2) 0.16222(17) 0.37578(17) 0.0181(4) Uani 1 1 d . . . . .
O2 O 0.2899(2) 0.95618(18) -0.03434(16) 0.0168(4) Uani 1 1 d . . . . .
O16 O 0.1868(3) 0.16411(18) 0.56392(17) 0.0217(4) Uani 1 1 d . . . . .
O12 O 0.0373(2) 0.99163(17) 0.35316(17) 0.0168(4) Uani 1 1 d . . . . .
O1AA O 0.9891(2) 0.8716(2) -0.07114(18) 0.0214(4) Uani 1 1 d . . . . .
O14 O 0.4254(3) 0.9463(2) 0.60436(18) 0.0260(5) Uani 1 1 d . . . . .
H14A H 0.509477 0.908894 0.539845 0.039 Uiso 1 1 d R U . . .
H14B H 0.435446 0.988103 0.655506 0.039 Uiso 1 1 d R U . . .
O15 O 0.1200(2) 1.04833(19) 0.79019(17) 0.0210(4) Uani 1 1 d . . . . .
H15A H 0.193048 1.072114 0.800589 0.032 Uiso 1 1 d R U . . .
H15B H 0.102768 0.989841 0.842447 0.032 Uiso 1 1 d R U . . .
O0AA O 0.5246(2) 0.76686(18) -0.15488(18) 0.0206(4) Uani 1 1 d . . . . .
O11 O 0.5563(3) 0.7369(2) 0.33875(18) 0.0252(5) Uani 1 1 d . . . . .
O5 O 0.8627(3) 0.69007(19) -0.09268(19) 0.0259(5) Uani 1 1 d . . . . .
O9 O 0.5725(3) 0.63356(19) 0.14426(19) 0.0259(5) Uani 1 1 d . . . . .
N2 N 0.2099(3) 0.5813(2) 0.2038(2) 0.0190(5) Uani 1 1 d . . . . .
N4 N 0.2131(3) 0.7902(2) 0.6622(2) 0.0185(5) Uani 1 1 d . . . . .
N3 N 0.2306(3) 0.6124(2) 0.5888(2) 0.0185(5) Uani 1 1 d . . . . .
C7 C 0.1959(3) 0.2127(2) 0.4659(2) 0.0137(5) Uani 1 1 d . . . . .
N1 N 0.1630(4) 0.7168(3) 0.0734(3) 0.0347(7) Uani 1 1 d . . . . .
C4 C 0.2086(3) 0.5246(3) 0.3156(2) 0.0170(5) Uani 1 1 d . . . . .
C6 C 0.2017(3) 0.3473(2) 0.4449(2) 0.0150(5) Uani 1 1 d . . . . .
C5 C 0.1982(3) 0.4026(2) 0.3375(2) 0.0168(5) Uani 1 1 d . . . . .
H5 H 0.188957 0.358042 0.281572 0.020 Uiso 1 1 calc R U . . .
C2 C 0.1339(4) 0.6983(3) 0.1877(3) 0.0266(7) Uani 1 1 d . . . . .
H2 H 0.071577 0.756226 0.246692 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2223(3) 0.5929(3) 0.3977(2) 0.0185(6) Uani 1 1 d . . . . .
H9 H 0.233155 0.673883 0.380619 0.022 Uiso 1 1 calc R U . . .
C8 C 0.2117(3) 0.4145(2) 0.5310(2) 0.0167(5) Uani 1 1 d . . . . .
H8 H 0.213077 0.377614 0.602853 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3205(4) 0.6970(3) 0.6927(3) 0.0268(7) Uani 1 1 d . . . . .
H13 H 0.376318 0.708019 0.737411 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1616(4) 0.7357(3) 0.6011(3) 0.0203(6) Uani 1 1 d . . . . .
H11 H 0.086067 0.777056 0.569587 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2194(3) 0.5375(2) 0.5063(2) 0.0169(5) Uani 1 1 d . . . . .
C3 C 0.2887(4) 0.5244(3) 0.0955(3) 0.0278(7) Uani 1 1 d . . . . .
H3 H 0.350161 0.443114 0.081452 0.033 Uiso 1 1 calc R U . . .
C1 C 0.2596(5) 0.6088(4) 0.0145(3) 0.0363(8) Uani 1 1 d . . . . .
H1 H 0.297447 0.596798 -0.066596 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3336(4) 0.5861(3) 0.6482(3) 0.0276(7) Uani 1 1 d . . . . .
H12 H 0.398365 0.509043 0.656082 0.033 Uiso 1 1 calc R U . . .
O7 O 0.4808(2) 0.98387(17) 0.24060(15) 0.0131(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O4 2.0671(17) 2_675 ?
Mo4 O10 1.8457(18) . ?
Mo4 O13 1.7317(18) . ?
Mo4 O17 2.1132(19) 1_565 ?
Mo4 O12 1.7250(19) . ?
Mo4 O7 2.2164(19) . ?
Mo2 O4 2.1984(19) . ?
Mo2 O6 2.4682(19) 2_675 ?
Mo2 O6 1.9224(18) . ?
Mo2 O2 1.7420(19) . ?
Mo2 O0AA 1.695(2) . ?
Mo2 O7 1.9143(18) 2_675 ?
Mo3 O6 2.2533(17) . ?
Mo3 O10 1.9916(19) . ?
Mo3 O8 1.9375(19) . ?
Mo3 O11 1.701(2) . ?
Mo3 O9 1.693(2) . ?
Mo3 O7 2.3284(19) . ?
Mo1 O4 1.9318(18) . ?
Mo1 O6 2.2363(19) . ?
Mo1 O8 1.9442(18) . ?
Mo1 O2 2.3947(19) 2_675 ?
Mo1 O1AA 1.718(2) . ?
Mo1 O5 1.692(2) . ?
Ni1 O13 2.0256(18) . ?
Ni1 O16 2.1015(19) 1_565 ?
Ni1 O12 2.0716(19) 2_576 ?
Ni1 O14 2.047(2) . ?
Ni1 O15 2.0311(19) . ?
Ni1 N4 2.085(2) . ?
O17 C7 1.278(3) . ?
O16 C7 1.241(3) . ?
O14 H14A 0.9262 . ?
O14 H14B 0.8664 . ?
O15 H15A 0.8645 . ?
O15 H15B 0.8650 . ?
N2 C4 1.436(3) . ?
N2 C2 1.341(4) . ?
N2 C3 1.378(4) . ?
N4 C13 1.372(4) . ?
N4 C11 1.306(4) . ?
N3 C11 1.350(4) . ?
N3 C10 1.428(3) . ?
N3 C12 1.379(4) . ?
C7 C6 1.507(3) . ?
N1 C2 1.321(4) . ?
N1 C1 1.382(5) . ?
C4 C5 1.382(4) . ?
C4 C9 1.387(4) . ?
C6 C5 1.393(4) . ?
C6 C8 1.402(4) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.393(4) . ?
C8 H8 0.9300 . ?
C8 C10 1.388(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.362(4) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C1 1.340(5) . ?
C1 H1 0.9300 . ?
C12 H12 0.9300 . ?

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 Mo4 O17 78.05(7) 2_675 1_565 ?
O4 Mo4 O7 71.34(7) 2_675 . ?
O10 Mo4 O4 91.33(8) . 2_675 ?
O10 Mo4 O17 161.32(8) . 1_565 ?
O10 Mo4 O7 77.92(8) . . ?
O13 Mo4 O4 155.19(8) . 2_675 ?
O13 Mo4 O10 99.58(8) . . ?
O13 Mo4 O17 85.02(8) . 1_565 ?
O13 Mo4 O7 89.14(8) . . ?
O17 Mo4 O7 84.09(7) 1_565 . ?
O12 Mo4 O4 94.96(8) . 2_675 ?
O12 Mo4 O10 100.92(9) . . ?
O12 Mo4 O13 104.62(9) . . ?
O12 Mo4 O17 95.32(9) . 1_565 ?
O12 Mo4 O7 166.14(8) . . ?
O4 Mo2 O6 81.52(6) . 2_675 ?
O6 Mo2 O4 73.44(7) . . ?
O6 Mo2 O6 76.92(8) . 2_675 ?
O2 Mo2 O4 158.40(8) . . ?
O2 Mo2 O6 76.91(8) . 2_675 ?
O2 Mo2 O6 100.31(8) . . ?
O2 Mo2 O7 100.42(8) . 2_675 ?
O0AA Mo2 O4 98.06(9) . . ?
O0AA Mo2 O6 103.94(9) . . ?
O0AA Mo2 O6 178.91(8) . 2_675 ?
O0AA Mo2 O2 103.53(10) . . ?
O0AA Mo2 O7 104.37(9) . 2_675 ?
O7 Mo2 O4 74.54(7) 2_675 . ?
O7 Mo2 O6 139.59(8) 2_675 . ?
O7 Mo2 O6 74.56(7) 2_675 2_675 ?
O6 Mo3 O7 71.91(6) . . ?
O10 Mo3 O6 82.81(7) . . ?
O10 Mo3 O7 72.55(7) . . ?
O8 Mo3 O6 73.08(7) . . ?
O8 Mo3 O10 149.97(8) . . ?
O8 Mo3 O7 82.95(7) . . ?
O11 Mo3 O6 161.22(9) . . ?
O11 Mo3 O10 98.12(9) . . ?
O11 Mo3 O8 99.17(9) . . ?
O11 Mo3 O7 90.38(9) . . ?
O9 Mo3 O6 93.78(9) . . ?
O9 Mo3 O10 95.96(9) . . ?
O9 Mo3 O8 103.11(9) . . ?
O9 Mo3 O11 104.74(11) . . ?
O9 Mo3 O7 162.36(9) . . ?
O4 Mo1 O6 72.39(7) . . ?
O4 Mo1 O8 144.30(8) . . ?
O4 Mo1 O2 80.40(7) . 2_675 ?
O6 Mo1 O2 70.61(7) . 2_675 ?
O8 Mo1 O6 73.35(7) . . ?
O8 Mo1 O2 79.09(7) . 2_675 ?
O1AA Mo1 O4 107.12(9) . . ?
O1AA Mo1 O6 153.07(9) . . ?
O1AA Mo1 O8 98.88(9) . . ?
O1AA Mo1 O2 82.68(8) . 2_675 ?
O5 Mo1 O4 97.91(9) . . ?
O5 Mo1 O6 101.67(9) . . ?
O5 Mo1 O8 98.52(9) . . ?
O5 Mo1 O2 172.26(9) . 2_675 ?
O5 Mo1 O1AA 105.00(11) . . ?
O13 Ni1 O16 86.38(7) . 1_565 ?
O13 Ni1 O12 90.40(8) . 2_576 ?
O13 Ni1 O14 89.36(8) . . ?
O13 Ni1 O15 172.72(8) . . ?
O13 Ni1 N4 85.89(8) . . ?
O12 Ni1 O16 89.67(8) 2_576 1_565 ?
O12 Ni1 N4 90.53(9) 2_576 . ?
O14 Ni1 O16 91.77(9) . 1_565 ?
O14 Ni1 O12 178.52(9) . 2_576 ?
O14 Ni1 N4 88.00(10) . . ?
O15 Ni1 O16 86.71(8) . 1_565 ?
O15 Ni1 O12 87.25(8) . 2_576 ?
O15 Ni1 O14 93.17(9) . . ?
O15 Ni1 N4 101.01(9) . . ?
N4 Ni1 O16 172.27(8) . 1_565 ?
Mo4 O4 Mo2 104.41(8) 2_675 . ?
Mo1 O4 Mo4 150.36(10) . 2_675 ?
Mo1 O4 Mo2 105.22(8) . . ?
Mo2 O6 Mo2 103.08(8) . 2_675 ?
Mo2 O6 Mo3 150.56(10) . . ?
Mo2 O6 Mo1 104.12(8) . . ?
Mo3 O6 Mo2 98.13(7) . 2_675 ?
Mo1 O6 Mo2 96.72(7) . 2_675 ?
Mo1 O6 Mo3 93.29(7) . . ?
Mo4 O10 Mo3 114.58(9) . . ?
Mo4 O13 Ni1 144.90(11) . . ?
Mo3 O8 Mo1 114.49(9) . . ?
C7 O17 Mo4 136.68(17) . 1_545 ?
Mo2 O2 Mo1 115.69(9) . 2_675 ?
C7 O16 Ni1 131.73(17) . 1_545 ?
Mo4 O12 Ni1 173.51(12) . 2_576 ?
Ni1 O14 H14A 125.9 . . ?
Ni1 O14 H14B 110.2 . . ?
H14A O14 H14B 122.3 . . ?
Ni1 O15 H15A 110.4 . . ?
Ni1 O15 H15B 110.3 . . ?
H15A O15 H15B 103.6 . . ?
C2 N2 C4 125.5(3) . . ?
C2 N2 C3 108.8(3) . . ?
C3 N2 C4 125.7(2) . . ?
C13 N4 Ni1 133.1(2) . . ?
C11 N4 Ni1 114.61(19) . . ?
C11 N4 C13 105.3(2) . . ?
C11 N3 C10 122.8(2) . . ?
C11 N3 C12 106.7(2) . . ?
C12 N3 C10 128.9(2) . . ?
O17 C7 C6 113.0(2) . . ?
O16 C7 O17 127.5(2) . . ?
O16 C7 C6 119.5(2) . . ?
C2 N1 C1 108.8(3) . . ?
C5 C4 N2 119.4(2) . . ?
C5 C4 C9 121.6(3) . . ?
C9 C4 N2 119.0(2) . . ?
C5 C6 C7 118.3(2) . . ?
C5 C6 C8 121.0(2) . . ?
C8 C6 C7 120.7(2) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N2 C2 H2 125.9 . . ?
N1 C2 N2 108.1(3) . . ?
N1 C2 H2 125.9 . . ?
C4 C9 H9 120.7 . . ?
C4 C9 C10 118.6(2) . . ?
C10 C9 H9 120.7 . . ?
C6 C8 H8 120.8 . . ?
C10 C8 C6 118.4(3) . . ?
C10 C8 H8 120.8 . . ?
N4 C13 H13 124.8 . . ?
C12 C13 N4 110.4(3) . . ?
C12 C13 H13 124.8 . . ?
N4 C11 N3 112.3(3) . . ?
N4 C11 H11 123.9 . . ?
N3 C11 H11 123.9 . . ?
C9 C10 N3 116.6(2) . . ?
C8 C10 N3 122.0(2) . . ?
C8 C10 C9 121.4(3) . . ?
N2 C3 H3 126.6 . . ?
C1 C3 N2 106.9(3) . . ?
C1 C3 H3 126.6 . . ?
N1 C1 H1 126.3 . . ?
C3 C1 N1 107.5(3) . . ?
C3 C1 H1 126.3 . . ?
N3 C12 H12 127.3 . . ?
C13 C12 N3 105.4(3) . . ?
C13 C12 H12 127.3 . . ?
Mo4 O7 Mo3 90.54(7) . . ?
Mo2 O7 Mo4 109.19(8) 2_675 . ?
Mo2 O7 Mo3 114.21(8) 2_675 . ?

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 O17 C7 O16 -13.9(5) 1_545 . . . ?
Mo4 O17 C7 C6 167.27(19) 1_545 . . . ?
Ni1 O16 C7 O17 7.2(5) 1_545 . . . ?
Ni1 O16 C7 C6 -174.01(18) 1_545 . . . ?
Ni1 N4 C13 C12 -147.3(2) . . . . ?
Ni1 N4 C11 N3 154.0(2) . . . . ?
O4 Mo4 O10 Mo3 89.17(10) 2_675 . . . ?
O4 Mo4 O13 Ni1 81.0(3) 2_675 . . . ?
O4 Mo2 O2 Mo1 5.2(3) . . . 2_675 ?
O6 Mo2 O2 Mo1 2.25(8) 2_675 . . 2_675 ?
O6 Mo2 O2 Mo1 76.08(10) . . . 2_675 ?
O10 Mo4 O13 Ni1 -164.09(19) . . . . ?
O13 Mo4 O10 Mo3 -68.46(11) . . . . ?
O17 Mo4 O10 Mo3 34.5(3) 1_565 . . . ?
O17 Mo4 O13 Ni1 34.17(19) 1_565 . . . ?
O17 C7 C6 C5 4.4(4) . . . . ?
O17 C7 C6 C8 -175.0(3) . . . . ?
O16 C7 C6 C5 -174.5(3) . . . . ?
O16 C7 C6 C8 6.1(4) . . . . ?
O12 Mo4 O10 Mo3 -175.51(10) . . . . ?
O12 Mo4 O13 Ni1 -60.0(2) . . . . ?
O0AA Mo2 O2 Mo1 -176.72(10) . . . 2_675 ?
N2 C4 C5 C6 178.1(3) . . . . ?
N2 C4 C9 C10 179.4(3) . . . . ?
N2 C3 C1 N1 -0.1(4) . . . . ?
N4 C13 C12 N3 -0.2(4) . . . . ?
C7 C6 C5 C4 -177.9(3) . . . . ?
C7 C6 C8 C10 178.9(3) . . . . ?
C4 N2 C2 N1 180.0(3) . . . . ?
C4 N2 C3 C1 179.9(3) . . . . ?
C4 C9 C10 N3 -178.7(3) . . . . ?
C4 C9 C10 C8 3.5(4) . . . . ?
C6 C8 C10 N3 -179.7(3) . . . . ?
C6 C8 C10 C9 -2.0(4) . . . . ?
C5 C4 C9 C10 -2.5(4) . . . . ?
C5 C6 C8 C10 -0.6(4) . . . . ?
C2 N2 C4 C5 138.9(3) . . . . ?
C2 N2 C4 C9 -42.9(4) . . . . ?
C2 N2 C3 C1 0.3(4) . . . . ?
C2 N1 C1 C3 -0.1(4) . . . . ?
C9 C4 C5 C6 0.0(4) . . . . ?
C8 C6 C5 C4 1.6(4) . . . . ?
C13 N4 C11 N3 -0.7(3) . . . . ?
C11 N4 C13 C12 0.5(4) . . . . ?
C11 N3 C10 C9 37.5(4) . . . . ?
C11 N3 C10 C8 -144.7(3) . . . . ?
C11 N3 C12 C13 -0.2(4) . . . . ?
C10 N3 C11 N4 -166.5(3) . . . . ?
C10 N3 C12 C13 165.8(3) . . . . ?
C3 N2 C4 C5 -40.6(4) . . . . ?
C3 N2 C4 C9 137.5(3) . . . . ?
C3 N2 C2 N1 -0.4(4) . . . . ?
C1 N1 C2 N2 0.3(4) . . . . ?
C12 N3 C11 N4 0.6(4) . . . . ?
C12 N3 C10 C9 -126.5(3) . . . . ?
C12 N3 C10 C8 51.3(4) . . . . ?
O7 Mo4 O10 Mo3 18.58(8) . . . . ?
O7 Mo4 O13 Ni1 118.3(2) . . . . ?
O7 Mo2 O2 Mo1 -69.04(10) 2_675 . . 2_675 ?

_smtbx_masks_special_details     ?
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 41.0 6.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC5
_audit_block_doi                 10.5517/ccdc.csd.cc26rg2j
_database_code_depnum_ccdc_archive 'CCDC 2048327'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo12 O40 P, C26 H20 Cd N8 O4, 2(H2 O)'
_chemical_formula_sum            'C26 H24 Cd Mo12 N8 O46 P'
_chemical_formula_weight         2479.18
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2622(8)
_cell_length_b                   13.5330(8)
_cell_length_c                   16.2984(10)
_cell_angle_alpha                87.2800(10)
_cell_angle_beta                 74.4670(10)
_cell_angle_gamma                88.0370(10)
_cell_volume                     2814.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0455 before and 0.0313 after correction.
The Ratio of minimum to maximum transmission is 0.9134.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2342
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20643
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         1.298
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9802
_reflns_number_total             13838
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         13838
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.744
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+8.1887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          ?
_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
 O18-O16
 2.1 with sigma of 0.02
3. Rigid bond restraints
 C1, N25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Free rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C5(H5), C20(H20), C7(H7), C16(H16), C24(H24), C15(H15), C3(H3A),
 C1(H1), C14(H14), C23(H23), C02F(H02F), C12(H12), C13(H13), C11(H11), C10(H10),
  C9(H9), C8(H8)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo2 Mo 0.51432(4) -0.15600(4) 0.19799(3) 0.01724(11) Uani 1 1 d . . . . .
Mo7 Mo 0.00711(4) -0.35198(4) 0.32101(3) 0.01957(12) Uani 1 1 d . . . . .
Mo11 Mo 0.44018(4) -0.33867(4) 0.06217(3) 0.02061(12) Uani 1 1 d . . . . .
Mo3 Mo 0.32613(4) -0.08338(4) 0.07485(3) 0.02004(12) Uani 1 1 d . . . . .
Mo8 Mo 0.18231(4) -0.41845(4) 0.43329(3) 0.02315(13) Uani 1 1 d . . . . .
Cd1 Cd 0.77377(5) 0.75219(4) 0.24509(4) 0.03719(14) Uani 1 1 d . . . . .
Mo6 Mo 0.07765(4) -0.18324(4) 0.44484(3) 0.02298(12) Uani 1 1 d . . . . .
Mo10 Mo 0.34990(4) -0.09917(4) 0.39044(4) 0.02272(13) Uani 1 1 d . . . . .
Mo12 Mo 0.18854(4) -0.41400(4) 0.11375(4) 0.02541(13) Uani 1 1 d . . . . .
Mo4 Mo 0.16869(5) -0.00366(4) 0.26382(4) 0.02486(13) Uani 1 1 d . . . . .
Mo1 Mo 0.45438(4) -0.33364(4) 0.35965(4) 0.02382(13) Uani 1 1 d . . . . .
Mo5 Mo 0.07525(4) -0.16008(4) 0.14450(4) 0.02465(13) Uani 1 1 d . . . . .
Mo9 Mo 0.35512(5) -0.50440(4) 0.22922(4) 0.02819(14) Uani 1 1 d . . . . .
P00E P 0.26194(12) -0.25385(11) 0.25237(9) 0.0136(3) Uani 1 1 d . . . . .
O6 O 0.4718(3) -0.0752(3) 0.2945(3) 0.0199(9) Uani 1 1 d . . . . .
O43 O 0.5079(3) -0.2636(3) 0.1280(3) 0.0188(9) Uani 1 1 d . . . . .
O34 O 0.3771(3) -0.2076(3) 0.0431(3) 0.0210(9) Uani 1 1 d . . . . .
O35 O 0.4326(3) -0.0836(3) 0.1405(3) 0.0206(9) Uani 1 1 d . . . . .
O10 O 0.5503(3) -0.2582(3) 0.2784(3) 0.0211(9) Uani 1 1 d . . . . .
O11 O 0.4195(3) -0.2081(3) 0.4231(3) 0.0232(9) Uani 1 1 d . . . . .
O20 O 0.4560(3) -0.4546(3) 0.1227(3) 0.0244(10) Uani 1 1 d . . . . .
O37 O 0.3213(3) -0.3914(3) 0.0348(3) 0.0224(9) Uani 1 1 d . . . . .
O31 O 0.1936(3) -0.1022(3) 0.0591(3) 0.0220(9) Uani 1 1 d . . . . .
O9 O 0.2737(3) -0.0222(3) 0.3183(3) 0.0226(9) Uani 1 1 d . . . . .
O26 O 0.0853(3) -0.4177(3) 0.2236(3) 0.0237(10) Uani 1 1 d . . . . .
O29 O 0.0654(3) -0.0448(3) 0.2042(3) 0.0253(10) Uani 1 1 d . . . . .
O22 O -0.0229(3) -0.2559(3) 0.4091(3) 0.0246(10) Uani 1 1 d . . . . .
O32 O 0.2590(3) 0.0188(3) 0.1568(3) 0.0224(9) Uani 1 1 d . . . . .
O40 O 0.1405(3) -0.2872(3) 0.0986(3) 0.0240(10) Uani 1 1 d . . . . .
O44 O 0.2167(3) -0.1478(3) 0.4463(3) 0.0233(9) Uani 1 1 d . . . . .
O38 O 0.2618(4) -0.5215(3) 0.1643(3) 0.0261(10) Uani 1 1 d . . . . .
O14 O 0.3139(3) -0.3705(3) 0.4252(3) 0.0228(9) Uani 1 1 d . . . . .
O13 O 0.4417(3) -0.4276(3) 0.2846(3) 0.0245(10) Uani 1 1 d . . . . .
O42 O 0.2248(3) -0.1656(3) 0.2056(2) 0.0161(8) Uani 1 1 d . . . . .
O1 O 0.0847(3) -0.0864(3) 0.3595(3) 0.0227(9) Uani 1 1 d . . . . .
O17 O 0.0558(3) -0.4391(3) 0.3945(3) 0.0233(9) Uani 1 1 d . . . . .
O23 O 0.2525(3) -0.4913(3) 0.3301(3) 0.0247(10) Uani 1 1 d . . . . .
O18 O -0.1124(3) -0.3905(3) 0.3324(3) 0.0279(10) Uani 1 1 d D . . . .
O15 O 0.1109(3) -0.3130(3) 0.4948(3) 0.0246(10) Uani 1 1 d . . . . .
O41 O 0.3541(3) -0.2232(3) 0.2847(2) 0.0155(8) Uani 1 1 d . . . . .
O5 O 0.6372(3) -0.1165(3) 0.1540(3) 0.0221(9) Uani 1 1 d . . . . .
O27 O 0.0127(3) -0.2383(3) 0.2412(3) 0.0241(10) Uani 1 1 d . . . . .
O36 O 0.5330(4) -0.3494(3) -0.0294(3) 0.0316(11) Uani 1 1 d . . . . .
O24 O 0.1729(3) -0.2882(3) 0.3282(2) 0.0153(8) Uani 1 1 d . . . . .
O21 O 0.0031(4) -0.1307(4) 0.5323(3) 0.0356(12) Uani 1 1 d . . . . .
O7 O 0.3676(4) -0.0121(3) 0.4547(3) 0.0290(11) Uani 1 1 d . . . . .
O28 O -0.0206(4) -0.1440(4) 0.0956(3) 0.0366(12) Uani 1 1 d . . . . .
O3 O 0.7975(4) 0.0235(4) 0.1244(4) 0.0402(13) Uani 1 1 d . . . . .
H3 H 0.756140 -0.016334 0.116533 0.060 Uiso 1 1 calc R U . . .
O39 O 0.1308(4) -0.4815(4) 0.0565(3) 0.0356(12) Uani 1 1 d . . . . .
O12 O 0.5294(4) -0.3901(4) 0.4165(3) 0.0340(12) Uani 1 1 d . . . . .
O16 O 0.1663(4) -0.5091(3) 0.5049(3) 0.0342(12) Uani 1 1 d D . . . .
N2 N 1.1072(4) 0.2440(4) 0.0924(3) 0.0225(11) Uani 1 1 d . . . . .
O33 O 0.3832(4) -0.0103(3) -0.0089(3) 0.0300(11) Uani 1 1 d . . . . .
N6 N 0.7279(4) 1.0369(4) 0.3531(3) 0.0232(12) Uani 1 1 d . . . . .
O30 O 0.1242(4) 0.1114(4) 0.2897(3) 0.0381(12) Uani 1 1 d . . . . .
N3 N 0.8044(4) 0.4660(4) 0.1388(3) 0.0233(12) Uani 1 1 d . . . . .
O19 O 0.4027(5) -0.6196(3) 0.2380(3) 0.0432(14) Uani 1 1 d . . . . .
O4 O 0.6578(4) 0.1240(4) 0.1570(4) 0.0468(14) Uani 1 1 d . . . . .
N7 N 0.4095(4) 1.2385(4) 0.4025(3) 0.0254(12) Uani 1 1 d . . . . .
N4 N 0.7792(5) 0.6205(4) 0.1764(4) 0.0325(14) Uani 1 1 d . . . . .
O2W O 1.4383(4) 0.1518(5) 0.1606(5) 0.0541(16) Uani 1 1 d G . . . .
H2WA H 1.431668 0.090937 0.152952 0.081 Uiso 1 1 d G U . . .
H2WB H 1.502448 0.163589 0.154317 0.081 Uiso 1 1 d G U . . .
N5 N 0.7652(4) 0.8838(4) 0.3139(4) 0.0314(14) Uani 1 1 d . . . . .
N25 N 1.2644(4) 0.2498(4) 0.1073(4) 0.0319(13) Uani 1 1 d . U . . .
C6 C 0.5217(5) 1.2318(5) 0.3859(4) 0.0251(14) Uani 1 1 d . . . . .
C18 C 0.9560(5) 0.3535(5) 0.1130(4) 0.0243(14) Uani 1 1 d . . . . .
H18 H 0.999999 0.407000 0.106604 0.029 Uiso 1 1 calc R U . . .
O1W O 0.0786(5) -0.6563(5) 0.3329(5) 0.0587(17) Uani 1 1 d G . . . .
H1WA H 0.015218 -0.666659 0.334660 0.088 Uiso 1 1 d G U . . .
H1WB H 0.077847 -0.598134 0.350495 0.088 Uiso 1 1 d G U . . .
O2 O 0.8549(5) 1.3809(4) 0.3278(5) 0.0599(17) Uani 1 1 d . U . . .
H2 H 0.882126 1.433774 0.309222 0.090 Uiso 1 1 calc R U . . .
N8 N 0.2527(5) 1.2210(5) 0.3889(5) 0.0443(17) Uani 1 1 d . . . . .
C4 C 0.6758(5) 1.1308(5) 0.3629(4) 0.0219(13) Uani 1 1 d . . . . .
C19 C 0.9964(5) 0.2580(5) 0.1071(4) 0.0239(14) Uani 1 1 d . . . . .
C5 C 0.5682(5) 1.1388(5) 0.3802(4) 0.0243(14) Uani 1 1 d . . . . .
H5 H 0.527835 1.082553 0.387877 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9338(5) 0.1770(5) 0.1136(4) 0.0237(14) Uani 1 1 d . . . . .
H20 H 0.962457 0.113183 0.109431 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5787(5) 1.3168(5) 0.3783(4) 0.0263(14) Uani 1 1 d . . . . .
H7 H 0.545660 1.378832 0.383267 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7842(5) 0.2875(5) 0.1353(4) 0.0229(13) Uani 1 1 d . . . . .
H16 H 0.712187 0.297126 0.145816 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8480(5) 0.3683(4) 0.1286(4) 0.0201(13) Uani 1 1 d . . . . .
C2 C 0.6871(5) 1.3074(5) 0.3629(4) 0.0291(15) Uani 1 1 d . . . . .
C24 C 1.1644(5) 0.2737(5) 0.1433(5) 0.0320(16) Uani 1 1 d . . . . .
H24 H 1.138676 0.305283 0.194422 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8268(5) 0.1935(5) 0.1266(4) 0.0220(13) Uani 1 1 d . . . . .
C15 C 0.8443(5) 0.5436(5) 0.1684(4) 0.0280(15) Uani 1 1 d . . . . .
H15 H 0.908528 0.542617 0.181219 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7355(5) 1.2142(5) 0.3551(4) 0.0261(14) Uani 1 1 d . . . . .
H3A H 0.807891 1.208013 0.344628 0.031 Uiso 1 1 calc R U . . .
C1 C 1.2709(5) 0.2049(5) 0.0342(5) 0.0313(15) Uani 1 1 d . U . . .
H1 H 1.332230 0.181758 -0.003066 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7078(5) 0.4965(5) 0.1278(4) 0.0309(16) Uani 1 1 d . . . . .
H14 H 0.661973 0.459126 0.108323 0.037 Uiso 1 1 calc R U . . .
C23 C 1.1748(5) 0.1991(6) 0.0239(5) 0.0347(17) Uani 1 1 d . . . . .
H23 H 1.156826 0.170278 -0.020744 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7513(5) 0.1108(5) 0.1367(4) 0.0265(14) Uani 1 1 d . . . . .
C02F C 0.6963(5) 0.9571(5) 0.3208(4) 0.0287(15) Uani 1 1 d . . . . .
H02F H 0.633793 0.954335 0.305378 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8236(5) 1.0121(5) 0.3671(5) 0.0335(17) Uani 1 1 d . . . . .
H12 H 0.865251 1.052347 0.388475 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6941(6) 0.5904(5) 0.1509(5) 0.0337(17) Uani 1 1 d . . . . .
H13 H 0.635581 0.629905 0.149911 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8446(5) 0.9183(5) 0.3438(5) 0.0334(17) Uani 1 1 d . . . . .
H11 H 0.904237 0.881934 0.347253 0.040 Uiso 1 1 calc R U . . .
O25 O 0.7126(5) 1.4765(4) 0.3645(4) 0.0591(17) Uani 1 1 d . . . . .
C10 C 0.3531(6) 1.1991(6) 0.3558(5) 0.0389(18) Uani 1 1 d . . . . .
H10 H 0.380158 1.162192 0.307734 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2441(6) 1.2775(6) 0.4579(6) 0.054(3) Uani 1 1 d . . . . .
H9 H 0.182474 1.302495 0.493473 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3415(6) 1.2900(7) 0.4644(6) 0.059(3) Uani 1 1 d . . . . .
H8 H 0.359555 1.327545 0.504421 0.071 Uiso 1 1 calc R U . . .
O45 O 0.2961(3) -0.3382(3) 0.1915(2) 0.0165(8) Uani 1 1 d . . . . .
C26 C 0.7565(6) 1.3930(6) 0.3511(5) 0.0366(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo2 O6 1.907(4) . ?
Mo2 O43 1.910(4) . ?
Mo2 O35 1.842(4) . ?
Mo2 O10 1.994(4) . ?
Mo2 O41 2.396(4) . ?
Mo2 O5 1.689(4) . ?
Mo7 O26 1.891(4) . ?
Mo7 O22 1.935(4) . ?
Mo7 O17 1.863(4) . ?
Mo7 O18 1.646(4) . ?
Mo7 O27 1.957(4) . ?
Mo7 O24 2.423(4) . ?
Mo11 O43 1.916(4) . ?
Mo11 O34 1.982(4) . ?
Mo11 O20 1.849(4) . ?
Mo11 O37 1.918(4) . ?
Mo11 O36 1.669(4) . ?
Mo11 O45 2.436(4) . ?
Mo3 O34 1.835(4) . ?
Mo3 O35 1.987(4) . ?
Mo3 O31 1.870(4) . ?
Mo3 O32 1.985(4) . ?
Mo3 O42 2.435(4) . ?
Mo3 O33 1.668(4) . ?
Mo8 O14 1.853(4) . ?
Mo8 O17 1.977(4) . ?
Mo8 O23 1.980(4) . ?
Mo8 O15 1.864(4) . ?
Mo8 O24 2.422(4) . ?
Mo8 O16 1.631(4) . ?
Cd1 N4 2.139(5) . ?
Cd1 N5 2.133(5) . ?
Mo6 O22 1.909(4) . ?
Mo6 O44 1.928(4) . ?
Mo6 O1 1.851(4) . ?
Mo6 O15 1.986(4) . ?
Mo6 O24 2.465(4) . ?
Mo6 O21 1.676(5) . ?
Mo10 O6 1.948(4) . ?
Mo10 O11 1.845(4) . ?
Mo10 O9 1.984(4) . ?
Mo10 O44 1.883(4) . ?
Mo10 O41 2.451(4) . ?
Mo10 O7 1.677(4) . ?
Mo12 O37 1.907(4) . ?
Mo12 O26 1.941(4) . ?
Mo12 O40 1.838(4) . ?
Mo12 O38 1.989(4) . ?
Mo12 O39 1.674(4) . ?
Mo12 O45 2.426(4) . ?
Mo4 O9 1.846(4) . ?
Mo4 O29 1.987(4) . ?
Mo4 O32 1.851(4) . ?
Mo4 O42 2.442(4) . ?
Mo4 O1 1.979(4) . ?
Mo4 O30 1.679(5) . ?
Mo1 O10 1.863(4) . ?
Mo1 O11 2.007(4) . ?
Mo1 O14 1.951(4) . ?
Mo1 O13 1.848(4) . ?
Mo1 O41 2.461(4) . ?
Mo1 O12 1.675(4) . ?
Mo5 O31 1.956(4) . ?
Mo5 O29 1.860(4) . ?
Mo5 O40 1.986(4) . ?
Mo5 O42 2.444(4) . ?
Mo5 O27 1.869(4) . ?
Mo5 O28 1.675(4) . ?
Mo9 O20 1.992(4) . ?
Mo9 O38 1.857(4) . ?
Mo9 O13 1.985(4) . ?
Mo9 O23 1.844(4) . ?
Mo9 O19 1.677(5) . ?
Mo9 O45 2.460(4) . ?
P00E O42 1.525(4) . ?
P00E O41 1.531(4) . ?
P00E O24 1.530(4) . ?
P00E O45 1.525(4) . ?
O3 H3 0.8200 . ?
O3 C22 1.311(8) . ?
N2 C19 1.432(8) . ?
N2 C24 1.346(8) . ?
N2 C23 1.383(8) . ?
N6 C4 1.421(8) . ?
N6 C02F 1.351(8) . ?
N6 C12 1.376(8) . ?
N3 C17 1.424(7) . ?
N3 C15 1.355(8) . ?
N3 C14 1.386(8) . ?
O4 C22 1.205(8) . ?
N7 C6 1.440(8) . ?
N7 C10 1.340(9) . ?
N7 C8 1.361(9) . ?
N4 C15 1.318(8) . ?
N4 C13 1.383(9) . ?
O2W H2WA 0.8494 . ?
O2W H2WB 0.8486 . ?
N5 C02F 1.314(8) . ?
N5 C11 1.376(8) . ?
N25 C24 1.335(8) . ?
N25 C1 1.344(9) . ?
C6 C5 1.378(8) . ?
C6 C7 1.381(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(8) . ?
C18 C17 1.396(8) . ?
O1W H1WA 0.8489 . ?
O1W H1WB 0.8491 . ?
O2 H2 0.8200 . ?
O2 C26 1.265(9) . ?
N8 C10 1.325(9) . ?
N8 C9 1.367(10) . ?
C4 C5 1.379(8) . ?
C4 C3 1.383(8) . ?
C19 C20 1.381(9) . ?
C5 H5 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.389(8) . ?
C7 H7 0.9300 . ?
C7 C2 1.394(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(8) . ?
C16 C21 1.372(8) . ?
C2 C3 1.391(9) . ?
C2 C26 1.477(9) . ?
C24 H24 0.9300 . ?
C21 C22 1.500(9) . ?
C15 H15 0.9300 . ?
C3 H3A 0.9300 . ?
C1 H1 0.9300 . ?
C1 C23 1.334(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.335(9) . ?
C23 H23 0.9300 . ?
C02F H02F 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.341(9) . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
O25 C26 1.255(9) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.341(11) . ?
C8 H8 0.9300 . ?

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
O6 Mo2 O43 156.75(17) . . ?
O6 Mo2 O10 85.56(17) . . ?
O6 Mo2 O41 73.95(15) . . ?
O43 Mo2 O10 85.98(17) . . ?
O43 Mo2 O41 82.84(15) . . ?
O35 Mo2 O6 92.32(18) . . ?
O35 Mo2 O43 87.56(17) . . ?
O35 Mo2 O10 158.13(17) . . ?
O35 Mo2 O41 86.38(16) . . ?
O10 Mo2 O41 72.10(15) . . ?
O5 Mo2 O6 101.02(18) . . ?
O5 Mo2 O43 101.48(19) . . ?
O5 Mo2 O35 104.76(19) . . ?
O5 Mo2 O10 97.00(18) . . ?
O5 Mo2 O41 168.11(17) . . ?
O26 Mo7 O22 157.48(18) . . ?
O26 Mo7 O27 84.22(18) . . ?
O26 Mo7 O24 86.03(15) . . ?
O22 Mo7 O27 85.81(18) . . ?
O22 Mo7 O24 72.63(15) . . ?
O17 Mo7 O26 92.40(19) . . ?
O17 Mo7 O22 88.61(19) . . ?
O17 Mo7 O27 156.12(18) . . ?
O17 Mo7 O24 74.01(15) . . ?
O18 Mo7 O26 102.8(2) . . ?
O18 Mo7 O22 98.9(2) . . ?
O18 Mo7 O17 102.3(2) . . ?
O18 Mo7 O27 101.5(2) . . ?
O18 Mo7 O24 170.67(18) . . ?
O27 Mo7 O24 82.16(15) . . ?
O43 Mo11 O34 82.38(16) . . ?
O43 Mo11 O37 154.41(17) . . ?
O43 Mo11 O45 83.29(15) . . ?
O34 Mo11 O45 81.64(15) . . ?
O20 Mo11 O43 91.99(18) . . ?
O20 Mo11 O34 155.67(18) . . ?
O20 Mo11 O37 90.23(18) . . ?
O20 Mo11 O45 74.18(16) . . ?
O37 Mo11 O34 85.16(17) . . ?
O37 Mo11 O45 72.82(15) . . ?
O36 Mo11 O43 102.5(2) . . ?
O36 Mo11 O34 101.1(2) . . ?
O36 Mo11 O20 103.2(2) . . ?
O36 Mo11 O37 101.8(2) . . ?
O36 Mo11 O45 173.85(18) . . ?
O34 Mo3 O35 86.25(17) . . ?
O34 Mo3 O31 95.17(18) . . ?
O34 Mo3 O32 155.25(18) . . ?
O34 Mo3 O42 85.62(16) . . ?
O35 Mo3 O42 81.71(15) . . ?
O31 Mo3 O35 155.47(17) . . ?
O31 Mo3 O32 86.96(18) . . ?
O31 Mo3 O42 74.00(15) . . ?
O32 Mo3 O35 81.94(17) . . ?
O32 Mo3 O42 71.24(15) . . ?
O33 Mo3 O34 103.8(2) . . ?
O33 Mo3 O35 100.3(2) . . ?
O33 Mo3 O31 103.1(2) . . ?
O33 Mo3 O32 99.7(2) . . ?
O33 Mo3 O42 170.40(19) . . ?
O14 Mo8 O17 155.57(17) . . ?
O14 Mo8 O23 85.27(18) . . ?
O14 Mo8 O15 94.50(19) . . ?
O14 Mo8 O24 84.96(16) . . ?
O17 Mo8 O23 83.03(18) . . ?
O17 Mo8 O24 72.26(15) . . ?
O23 Mo8 O24 82.15(15) . . ?
O15 Mo8 O17 87.86(18) . . ?
O15 Mo8 O23 156.37(18) . . ?
O15 Mo8 O24 74.31(16) . . ?
O16 Mo8 O14 105.4(2) . . ?
O16 Mo8 O17 97.7(2) . . ?
O16 Mo8 O23 99.9(2) . . ?
O16 Mo8 O15 103.0(2) . . ?
O16 Mo8 O24 169.58(19) . . ?
N5 Cd1 N4 178.9(2) . . ?
O22 Mo6 O44 155.14(18) . . ?
O22 Mo6 O15 84.25(18) . . ?
O22 Mo6 O24 72.03(15) . . ?
O44 Mo6 O15 85.39(18) . . ?
O44 Mo6 O24 83.26(15) . . ?
O1 Mo6 O22 92.49(18) . . ?
O1 Mo6 O44 87.84(18) . . ?
O1 Mo6 O15 155.89(18) . . ?
O1 Mo6 O24 84.84(16) . . ?
O15 Mo6 O24 71.41(15) . . ?
O21 Mo6 O22 101.7(2) . . ?
O21 Mo6 O44 102.3(2) . . ?
O21 Mo6 O1 103.8(2) . . ?
O21 Mo6 O15 100.2(2) . . ?
O21 Mo6 O24 169.7(2) . . ?
O6 Mo10 O9 83.94(17) . . ?
O6 Mo10 O41 71.99(14) . . ?
O11 Mo10 O6 88.83(18) . . ?
O11 Mo10 O9 155.70(17) . . ?
O11 Mo10 O44 93.54(19) . . ?
O11 Mo10 O41 74.44(15) . . ?
O9 Mo10 O41 81.26(15) . . ?
O44 Mo10 O6 156.05(17) . . ?
O44 Mo10 O9 84.18(18) . . ?
O44 Mo10 O41 85.68(15) . . ?
O7 Mo10 O6 99.25(19) . . ?
O7 Mo10 O11 102.9(2) . . ?
O7 Mo10 O9 101.2(2) . . ?
O7 Mo10 O44 103.4(2) . . ?
O7 Mo10 O41 170.73(18) . . ?
O37 Mo12 O26 156.84(17) . . ?
O37 Mo12 O38 85.73(18) . . ?
O37 Mo12 O45 73.24(15) . . ?
O26 Mo12 O38 85.19(18) . . ?
O26 Mo12 O45 83.69(15) . . ?
O40 Mo12 O37 93.06(19) . . ?
O40 Mo12 O26 86.87(18) . . ?
O40 Mo12 O38 156.38(17) . . ?
O40 Mo12 O45 85.14(16) . . ?
O38 Mo12 O45 71.90(15) . . ?
O39 Mo12 O37 101.3(2) . . ?
O39 Mo12 O26 101.2(2) . . ?
O39 Mo12 O40 103.7(2) . . ?
O39 Mo12 O38 99.7(2) . . ?
O39 Mo12 O45 170.0(2) . . ?
O9 Mo4 O29 155.81(18) . . ?
O9 Mo4 O32 94.79(19) . . ?
O9 Mo4 O42 85.23(16) . . ?
O9 Mo4 O1 84.97(18) . . ?
O29 Mo4 O42 72.09(15) . . ?
O32 Mo4 O29 86.73(18) . . ?
O32 Mo4 O42 73.08(15) . . ?
O32 Mo4 O1 154.87(17) . . ?
O1 Mo4 O29 83.62(17) . . ?
O1 Mo4 O42 81.87(15) . . ?
O30 Mo4 O9 102.7(2) . . ?
O30 Mo4 O29 100.6(2) . . ?
O30 Mo4 O32 101.6(2) . . ?
O30 Mo4 O42 170.92(19) . . ?
O30 Mo4 O1 103.0(2) . . ?
O10 Mo1 O11 85.48(18) . . ?
O10 Mo1 O14 154.18(17) . . ?
O10 Mo1 O41 72.59(15) . . ?
O11 Mo1 O41 71.74(14) . . ?
O14 Mo1 O11 83.66(18) . . ?
O14 Mo1 O41 81.77(15) . . ?
O13 Mo1 O10 94.82(19) . . ?
O13 Mo1 O11 156.23(17) . . ?
O13 Mo1 O14 86.03(18) . . ?
O13 Mo1 O41 85.64(15) . . ?
O12 Mo1 O10 102.7(2) . . ?
O12 Mo1 O11 99.1(2) . . ?
O12 Mo1 O14 102.2(2) . . ?
O12 Mo1 O13 104.0(2) . . ?
O12 Mo1 O41 169.77(19) . . ?
O31 Mo5 O40 83.64(17) . . ?
O31 Mo5 O42 72.45(15) . . ?
O29 Mo5 O31 87.87(19) . . ?
O29 Mo5 O40 155.28(18) . . ?
O29 Mo5 O42 74.01(16) . . ?
O29 Mo5 O27 94.19(19) . . ?
O40 Mo5 O42 81.30(15) . . ?
O27 Mo5 O31 154.63(18) . . ?
O27 Mo5 O40 84.07(18) . . ?
O27 Mo5 O42 83.80(16) . . ?
O28 Mo5 O31 101.4(2) . . ?
O28 Mo5 O29 102.8(2) . . ?
O28 Mo5 O40 101.6(2) . . ?
O28 Mo5 O42 173.0(2) . . ?
O28 Mo5 O27 102.8(2) . . ?
O20 Mo9 O45 71.43(15) . . ?
O38 Mo9 O20 87.40(18) . . ?
O38 Mo9 O13 155.57(18) . . ?
O38 Mo9 O45 73.10(16) . . ?
O13 Mo9 O20 83.06(17) . . ?
O13 Mo9 O45 82.54(15) . . ?
O23 Mo9 O20 154.69(18) . . ?
O23 Mo9 O38 94.68(19) . . ?
O23 Mo9 O13 84.84(18) . . ?
O23 Mo9 O45 85.03(16) . . ?
O19 Mo9 O20 100.7(2) . . ?
O19 Mo9 O38 102.3(2) . . ?
O19 Mo9 O13 101.6(2) . . ?
O19 Mo9 O23 103.4(2) . . ?
O19 Mo9 O45 170.8(2) . . ?
O42 P00E O41 109.3(2) . . ?
O42 P00E O24 109.9(2) . . ?
O42 P00E O45 109.3(2) . . ?
O24 P00E O41 109.2(2) . . ?
O45 P00E O41 109.8(2) . . ?
O45 P00E O24 109.3(2) . . ?
Mo2 O6 Mo10 124.5(2) . . ?
Mo2 O43 Mo11 152.8(2) . . ?
Mo3 O34 Mo11 153.6(2) . . ?
Mo2 O35 Mo3 148.0(2) . . ?
Mo1 O10 Mo2 125.5(2) . . ?
Mo10 O11 Mo1 125.4(2) . . ?
Mo11 O20 Mo9 125.5(2) . . ?
Mo12 O37 Mo11 125.2(2) . . ?
Mo3 O31 Mo5 125.2(2) . . ?
Mo4 O9 Mo10 153.4(2) . . ?
Mo7 O26 Mo12 149.7(2) . . ?
Mo5 O29 Mo4 125.1(2) . . ?
Mo6 O22 Mo7 126.2(2) . . ?
Mo4 O32 Mo3 126.4(2) . . ?
Mo12 O40 Mo5 151.2(2) . . ?
Mo10 O44 Mo6 150.6(2) . . ?
Mo9 O38 Mo12 125.9(2) . . ?
Mo8 O14 Mo1 151.8(2) . . ?
Mo1 O13 Mo9 151.0(2) . . ?
Mo3 O42 Mo4 89.20(13) . . ?
Mo3 O42 Mo5 88.26(12) . . ?
Mo4 O42 Mo5 88.67(13) . . ?
P00E O42 Mo3 125.8(2) . . ?
P00E O42 Mo4 126.1(2) . . ?
P00E O42 Mo5 126.6(2) . . ?
Mo6 O1 Mo4 149.9(2) . . ?
Mo7 O17 Mo8 124.3(2) . . ?
Mo9 O23 Mo8 152.0(2) . . ?
Mo8 O15 Mo6 125.4(2) . . ?
Mo2 O41 Mo10 89.45(12) . . ?
Mo2 O41 Mo1 89.83(13) . . ?
Mo10 O41 Mo1 88.36(12) . . ?
P00E O41 Mo2 125.5(2) . . ?
P00E O41 Mo10 126.6(2) . . ?
P00E O41 Mo1 125.4(2) . . ?
Mo5 O27 Mo7 154.0(2) . . ?
Mo7 O24 Mo6 89.10(13) . . ?
Mo8 O24 Mo7 89.01(13) . . ?
Mo8 O24 Mo6 88.89(12) . . ?
P00E O24 Mo7 126.1(2) . . ?
P00E O24 Mo8 126.8(2) . . ?
P00E O24 Mo6 125.0(2) . . ?
C22 O3 H3 109.5 . . ?
C24 N2 C19 125.5(6) . . ?
C24 N2 C23 107.7(5) . . ?
C23 N2 C19 126.7(5) . . ?
C02F N6 C4 125.7(5) . . ?
C02F N6 C12 106.9(5) . . ?
C12 N6 C4 127.2(5) . . ?
C15 N3 C17 126.7(5) . . ?
C15 N3 C14 107.4(5) . . ?
C14 N3 C17 125.7(5) . . ?
C10 N7 C6 125.5(6) . . ?
C10 N7 C8 107.1(6) . . ?
C8 N7 C6 127.3(6) . . ?
C15 N4 Cd1 130.1(5) . . ?
C15 N4 C13 106.0(5) . . ?
C13 N4 Cd1 122.0(4) . . ?
H2WA O2W H2WB 109.6 . . ?
C02F N5 Cd1 127.8(4) . . ?
C02F N5 C11 105.6(6) . . ?
C11 N5 Cd1 125.1(4) . . ?
C24 N25 C1 108.8(6) . . ?
C5 C6 N7 117.8(6) . . ?
C5 C6 C7 122.2(6) . . ?
C7 C6 N7 119.9(6) . . ?
C19 C18 H18 120.6 . . ?
C19 C18 C17 118.8(6) . . ?
C17 C18 H18 120.6 . . ?
H1WA O1W H1WB 104.7 . . ?
C26 O2 H2 109.5 . . ?
C10 N8 C9 108.3(7) . . ?
C5 C4 N6 121.0(6) . . ?
C5 C4 C3 120.7(6) . . ?
C3 C4 N6 118.3(6) . . ?
C18 C19 N2 118.1(6) . . ?
C18 C19 C20 122.2(6) . . ?
C20 C19 N2 119.7(6) . . ?
C6 C5 C4 118.7(6) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.2(6) . . ?
C21 C20 H20 120.9 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C2 118.3(6) . . ?
C2 C7 H7 120.8 . . ?
C17 C16 H16 119.8 . . ?
C21 C16 H16 119.8 . . ?
C21 C16 C17 120.4(6) . . ?
C18 C17 N3 119.6(5) . . ?
C16 C17 N3 120.8(5) . . ?
C16 C17 C18 119.6(6) . . ?
C7 C2 C26 123.2(7) . . ?
C3 C2 C7 120.2(6) . . ?
C3 C2 C26 116.6(6) . . ?
N2 C24 H24 126.1 . . ?
N25 C24 N2 107.9(6) . . ?
N25 C24 H24 126.1 . . ?
C20 C21 C22 122.6(6) . . ?
C16 C21 C20 120.8(6) . . ?
C16 C21 C22 116.5(6) . . ?
N3 C15 H15 124.8 . . ?
N4 C15 N3 110.5(6) . . ?
N4 C15 H15 124.8 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
N25 C1 H1 125.6 . . ?
C23 C1 N25 108.8(6) . . ?
C23 C1 H1 125.6 . . ?
N3 C14 H14 127.0 . . ?
C13 C14 N3 105.9(6) . . ?
C13 C14 H14 127.0 . . ?
N2 C23 H23 126.6 . . ?
C1 C23 N2 106.8(6) . . ?
C1 C23 H23 126.6 . . ?
O3 C22 C21 113.2(6) . . ?
O4 C22 O3 124.0(6) . . ?
O4 C22 C21 122.8(6) . . ?
N6 C02F H02F 124.4 . . ?
N5 C02F N6 111.2(6) . . ?
N5 C02F H02F 124.4 . . ?
N6 C12 H12 126.9 . . ?
C11 C12 N6 106.2(6) . . ?
C11 C12 H12 126.9 . . ?
N4 C13 H13 124.9 . . ?
C14 C13 N4 110.3(6) . . ?
C14 C13 H13 124.9 . . ?
N5 C11 H11 125.0 . . ?
C12 C11 N5 110.1(6) . . ?
C12 C11 H11 125.0 . . ?
N7 C10 H10 125.4 . . ?
N8 C10 N7 109.1(7) . . ?
N8 C10 H10 125.4 . . ?
N8 C9 H9 126.6 . . ?
C8 C9 N8 106.9(7) . . ?
C8 C9 H9 126.6 . . ?
N7 C8 H8 125.7 . . ?
C9 C8 N7 108.5(7) . . ?
C9 C8 H8 125.7 . . ?
Mo11 O45 Mo9 88.45(13) . . ?
Mo12 O45 Mo11 88.60(13) . . ?
Mo12 O45 Mo9 89.06(12) . . ?
P00E O45 Mo11 127.1(2) . . ?
P00E O45 Mo12 125.8(2) . . ?
P00E O45 Mo9 125.7(2) . . ?
O2 C26 C2 120.6(7) . . ?
O25 C26 O2 122.8(7) . . ?
O25 C26 C2 116.6(7) . . ?

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
Cd1 N4 C15 N3 163.8(5) . . . . ?
Cd1 N4 C13 C14 -165.3(5) . . . . ?
Cd1 N5 C02F N6 -166.4(5) . . . . ?
Cd1 N5 C11 C12 166.4(5) . . . . ?
O6 Mo2 O35 Mo3 -130.2(4) . . . . ?
O6 Mo10 O11 Mo1 -68.9(3) . . . . ?
O6 Mo10 O44 Mo6 -30.7(8) . . . . ?
O43 Mo2 O35 Mo3 26.6(4) . . . . ?
O43 Mo11 O20 Mo9 88.7(3) . . . . ?
O34 Mo11 O20 Mo9 12.9(6) . . . . ?
O34 Mo3 O31 Mo5 86.6(3) . . . . ?
O35 Mo3 O34 Mo11 32.8(5) . . . . ?
O35 Mo3 O31 Mo5 -5.7(6) . . . . ?
O10 Mo2 O35 Mo3 -46.3(8) . . . . ?
O10 Mo1 O13 Mo9 -124.8(5) . . . . ?
O11 Mo10 O44 Mo6 -125.8(5) . . . . ?
O11 Mo1 O10 Mo2 -72.5(3) . . . . ?
O11 Mo1 O13 Mo9 -35.1(8) . . . . ?
O20 Mo9 O38 Mo12 -70.7(3) . . . . ?
O20 Mo9 O23 Mo8 -31.1(8) . . . . ?
O37 Mo11 O20 Mo9 -65.8(3) . . . . ?
O37 Mo12 O40 Mo5 -128.4(5) . . . . ?
O31 Mo3 O34 Mo11 -122.6(5) . . . . ?
O31 Mo5 O29 Mo4 -69.4(3) . . . . ?
O31 Mo5 O27 Mo7 -31.4(9) . . . . ?
O9 Mo10 O11 Mo1 3.5(6) . . . . ?
O9 Mo10 O44 Mo6 29.9(5) . . . . ?
O9 Mo4 O32 Mo3 86.4(3) . . . . ?
O26 Mo7 O17 Mo8 90.9(3) . . . . ?
O26 Mo12 O40 Mo5 28.4(5) . . . . ?
O29 Mo4 O9 Mo10 -31.0(9) . . . . ?
O29 Mo4 O32 Mo3 -69.3(3) . . . . ?
O29 Mo5 O27 Mo7 -125.3(6) . . . . ?
O22 Mo7 O26 Mo12 -31.6(8) . . . . ?
O22 Mo7 O17 Mo8 -66.5(3) . . . . ?
O22 Mo6 O1 Mo4 -129.4(5) . . . . ?
O32 Mo3 O34 Mo11 -28.6(8) . . . . ?
O32 Mo3 O31 Mo5 -68.7(3) . . . . ?
O32 Mo4 O9 Mo10 -123.7(5) . . . . ?
O40 Mo5 O29 Mo4 0.3(6) . . . . ?
O40 Mo5 O27 Mo7 30.0(6) . . . . ?
O44 Mo6 O1 Mo4 25.8(5) . . . . ?
O44 Mo10 O11 Mo1 87.2(3) . . . . ?
O38 Mo12 O40 Mo5 -42.1(8) . . . . ?
O38 Mo9 O23 Mo8 -124.9(5) . . . . ?
O14 Mo8 O15 Mo6 83.5(3) . . . . ?
O14 Mo1 O10 Mo2 -7.2(6) . . . . ?
O14 Mo1 O13 Mo9 29.3(5) . . . . ?
O13 Mo1 O10 Mo2 83.6(3) . . . . ?
O13 Mo9 O38 Mo12 -3.8(7) . . . . ?
O13 Mo9 O23 Mo8 30.5(5) . . . . ?
O42 Mo3 O34 Mo11 -49.1(5) . . . . ?
O42 Mo3 O31 Mo5 2.7(2) . . . . ?
O42 Mo4 O9 Mo10 -51.1(5) . . . . ?
O42 Mo4 O32 Mo3 2.9(2) . . . . ?
O42 Mo5 O29 Mo4 2.9(2) . . . . ?
O42 Mo5 O27 Mo7 -51.9(5) . . . . ?
O42 P00E O41 Mo2 -57.0(3) . . . . ?
O42 P00E O41 Mo10 64.0(3) . . . . ?
O42 P00E O41 Mo1 -177.1(2) . . . . ?
O42 P00E O24 Mo7 62.5(3) . . . . ?
O42 P00E O24 Mo8 -176.3(2) . . . . ?
O42 P00E O24 Mo6 -56.6(3) . . . . ?
O42 P00E O45 Mo11 63.5(3) . . . . ?
O42 P00E O45 Mo12 -57.0(3) . . . . ?
O42 P00E O45 Mo9 -176.5(2) . . . . ?
O1 Mo4 O9 Mo10 31.1(5) . . . . ?
O1 Mo4 O32 Mo3 -1.9(6) . . . . ?
O17 Mo7 O26 Mo12 -123.7(5) . . . . ?
O17 Mo8 O14 Mo1 -34.2(8) . . . . ?
O17 Mo8 O15 Mo6 -72.2(3) . . . . ?
O23 Mo8 O14 Mo1 27.4(5) . . . . ?
O23 Mo8 O15 Mo6 -5.0(6) . . . . ?
O23 Mo9 O38 Mo12 84.1(3) . . . . ?
O18 Mo7 O26 Mo12 133.1(5) . . . . ?
O18 Mo7 O17 Mo8 -165.4(3) . . . . ?
O15 Mo8 O14 Mo1 -128.9(5) . . . . ?
O15 Mo6 O1 Mo4 -47.9(7) . . . . ?
O41 Mo2 O35 Mo3 -56.4(4) . . . . ?
O41 Mo10 O11 Mo1 2.7(2) . . . . ?
O41 Mo10 O44 Mo6 -51.7(5) . . . . ?
O41 Mo1 O10 Mo2 -0.3(2) . . . . ?
O41 Mo1 O13 Mo9 -52.7(5) . . . . ?
O41 P00E O42 Mo3 64.1(3) . . . . ?
O41 P00E O42 Mo4 -56.2(3) . . . . ?
O41 P00E O42 Mo5 -176.6(2) . . . . ?
O41 P00E O24 Mo7 -177.7(2) . . . . ?
O41 P00E O24 Mo8 -56.5(3) . . . . ?
O41 P00E O24 Mo6 63.2(3) . . . . ?
O41 P00E O45 Mo11 -56.4(3) . . . . ?
O41 P00E O45 Mo12 -176.9(2) . . . . ?
O41 P00E O45 Mo9 63.7(3) . . . . ?
O5 Mo2 O35 Mo3 127.8(4) . . . . ?
O27 Mo7 O26 Mo12 32.6(5) . . . . ?
O27 Mo7 O17 Mo8 9.8(6) . . . . ?
O27 Mo5 O29 Mo4 85.3(3) . . . . ?
O36 Mo11 O20 Mo9 -168.0(3) . . . . ?
O24 Mo7 O26 Mo12 -49.9(5) . . . . ?
O24 Mo7 O17 Mo8 5.8(2) . . . . ?
O24 Mo8 O14 Mo1 -55.1(5) . . . . ?
O24 Mo8 O15 Mo6 0.0(2) . . . . ?
O24 Mo6 O1 Mo4 -57.7(5) . . . . ?
O24 P00E O42 Mo3 -176.1(2) . . . . ?
O24 P00E O42 Mo4 63.5(3) . . . . ?
O24 P00E O42 Mo5 -56.8(3) . . . . ?
O24 P00E O41 Mo2 -177.2(2) . . . . ?
O24 P00E O41 Mo10 -56.2(3) . . . . ?
O24 P00E O41 Mo1 62.7(3) . . . . ?
O24 P00E O45 Mo11 -176.2(2) . . . . ?
O24 P00E O45 Mo12 63.3(3) . . . . ?
O24 P00E O45 Mo9 -56.1(3) . . . . ?
O21 Mo6 O1 Mo4 127.9(5) . . . . ?
O7 Mo10 O11 Mo1 -168.1(3) . . . . ?
O7 Mo10 O44 Mo6 130.0(5) . . . . ?
O28 Mo5 O29 Mo4 -170.6(3) . . . . ?
O28 Mo5 O27 Mo7 130.6(6) . . . . ?
O39 Mo12 O40 Mo5 129.2(5) . . . . ?
O12 Mo1 O10 Mo2 -170.9(3) . . . . ?
O12 Mo1 O13 Mo9 130.9(5) . . . . ?
O16 Mo8 O14 Mo1 126.3(5) . . . . ?
O16 Mo8 O15 Mo6 -169.6(3) . . . . ?
N2 C19 C20 C21 -179.1(6) . . . . ?
O33 Mo3 O34 Mo11 132.6(5) . . . . ?
O33 Mo3 O31 Mo5 -167.9(3) . . . . ?
N6 C4 C5 C6 -177.5(6) . . . . ?
N6 C4 C3 C2 178.9(6) . . . . ?
N6 C12 C11 N5 1.0(9) . . . . ?
O30 Mo4 O9 Mo10 133.3(5) . . . . ?
O30 Mo4 O32 Mo3 -169.5(3) . . . . ?
N3 C14 C13 N4 -0.1(9) . . . . ?
O19 Mo9 O38 Mo12 -171.1(3) . . . . ?
O19 Mo9 O23 Mo8 131.3(5) . . . . ?
N7 C6 C5 C4 179.0(6) . . . . ?
N7 C6 C7 C2 179.4(6) . . . . ?
N25 C1 C23 N2 1.3(9) . . . . ?
C6 N7 C10 N8 -179.1(6) . . . . ?
C6 N7 C8 C9 179.6(7) . . . . ?
C6 C7 C2 C3 0.3(10) . . . . ?
C6 C7 C2 C26 178.2(6) . . . . ?
C18 C19 C20 C21 -0.1(10) . . . . ?
N8 C9 C8 N7 -2.5(12) . . . . ?
C4 N6 C02F N5 175.2(6) . . . . ?
C4 N6 C12 C11 -175.6(6) . . . . ?
C19 N2 C24 N25 -178.4(6) . . . . ?
C19 N2 C23 C1 177.9(6) . . . . ?
C19 C18 C17 N3 177.1(6) . . . . ?
C19 C18 C17 C16 -1.9(9) . . . . ?
C19 C20 C21 C16 -2.0(10) . . . . ?
C19 C20 C21 C22 -178.5(6) . . . . ?
C5 C6 C7 C2 1.1(10) . . . . ?
C5 C4 C3 C2 -1.4(10) . . . . ?
C20 C21 C22 O3 -5.9(9) . . . . ?
C20 C21 C22 O4 171.8(7) . . . . ?
C7 C6 C5 C4 -2.7(10) . . . . ?
C7 C2 C3 C4 -0.2(10) . . . . ?
C7 C2 C26 O2 -172.0(7) . . . . ?
C7 C2 C26 O25 7.5(11) . . . . ?
C16 C21 C22 O3 177.5(6) . . . . ?
C16 C21 C22 O4 -4.8(10) . . . . ?
C17 N3 C15 N4 -174.6(6) . . . . ?
C17 N3 C14 C13 174.6(6) . . . . ?
C17 C18 C19 N2 -179.0(6) . . . . ?
C17 C18 C19 C20 2.0(10) . . . . ?
C17 C16 C21 C20 2.1(10) . . . . ?
C17 C16 C21 C22 178.7(6) . . . . ?
C24 N2 C19 C18 59.3(9) . . . . ?
C24 N2 C19 C20 -121.7(7) . . . . ?
C24 N2 C23 C1 -1.4(8) . . . . ?
C24 N25 C1 C23 -0.7(9) . . . . ?
C21 C16 C17 N3 -179.1(6) . . . . ?
C21 C16 C17 C18 -0.1(9) . . . . ?
C15 N3 C17 C18 -28.2(10) . . . . ?
C15 N3 C17 C16 150.8(7) . . . . ?
C15 N3 C14 C13 0.1(8) . . . . ?
C15 N4 C13 C14 0.0(9) . . . . ?
C3 C4 C5 C6 2.8(10) . . . . ?
C3 C2 C26 O2 5.9(11) . . . . ?
C3 C2 C26 O25 -174.7(7) . . . . ?
C1 N25 C24 N2 -0.2(8) . . . . ?
C14 N3 C17 C18 158.4(6) . . . . ?
C14 N3 C17 C16 -22.7(10) . . . . ?
C14 N3 C15 N4 -0.2(8) . . . . ?
C23 N2 C19 C18 -120.0(7) . . . . ?
C23 N2 C19 C20 59.1(10) . . . . ?
C23 N2 C24 N25 1.0(8) . . . . ?
C02F N6 C4 C5 32.2(10) . . . . ?
C02F N6 C4 C3 -148.0(7) . . . . ?
C02F N6 C12 C11 -0.8(8) . . . . ?
C02F N5 C11 C12 -0.8(9) . . . . ?
C12 N6 C4 C5 -154.0(7) . . . . ?
C12 N6 C4 C3 25.8(10) . . . . ?
C12 N6 C02F N5 0.3(8) . . . . ?
C13 N4 C15 N3 0.1(8) . . . . ?
C11 N5 C02F N6 0.3(8) . . . . ?
C10 N7 C6 C5 -56.0(9) . . . . ?
C10 N7 C6 C7 125.6(7) . . . . ?
C10 N7 C8 C9 3.2(11) . . . . ?
C10 N8 C9 C8 0.9(11) . . . . ?
C9 N8 C10 N7 1.1(10) . . . . ?
C8 N7 C6 C5 128.2(8) . . . . ?
C8 N7 C6 C7 -50.2(11) . . . . ?
C8 N7 C10 N8 -2.6(9) . . . . ?
O45 Mo11 O20 Mo9 6.3(2) . . . . ?
O45 Mo12 O40 Mo5 -55.5(5) . . . . ?
O45 Mo9 O38 Mo12 0.7(2) . . . . ?
O45 Mo9 O23 Mo8 -52.4(5) . . . . ?
O45 P00E O42 Mo3 -56.1(3) . . . . ?
O45 P00E O42 Mo4 -176.5(2) . . . . ?
O45 P00E O42 Mo5 63.2(3) . . . . ?
O45 P00E O41 Mo2 62.9(3) . . . . ?
O45 P00E O41 Mo10 -176.1(2) . . . . ?
O45 P00E O41 Mo1 -57.2(3) . . . . ?
O45 P00E O24 Mo7 -57.5(3) . . . . ?
O45 P00E O24 Mo8 63.7(3) . . . . ?
O45 P00E O24 Mo6 -176.6(2) . . . . ?
C26 C2 C3 C4 -178.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
