# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc2jghcw
_database_code_depnum_ccdc_archive 'CCDC 2337628'
loop_
_audit_author_name
_audit_author_address
Lihui
;Harbin University of Science and Technology
China
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mo12 O40 P, 2(C5 H5 N), C4 H4 N2'
_chemical_formula_sum            'C14 H14 Mo12 N4 O40 P'
_chemical_formula_weight         2060.54
_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'
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'
Mo Mo -1.6832 0.6857 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1937(5)
_cell_length_b                   13.9195(6)
_cell_length_c                   12.8752(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.907(2)
_cell_angle_gamma                90.00
_cell_volume                     2158.96(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.24
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_correction_T_min  0.0213
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0810 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.4712.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.170
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1930.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16677
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.24
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3601
_reflns_number_total             4425
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         5.575
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0798P)²+53.2084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1993
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 P1, O20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.18428(10) 1.19894(8) 0.01667(10) 0.0381(3) Uani 1 d . . 1 . . .
Mo2 Mo 0.04408(11) 0.79909(8) -0.15776(10) 0.0407(3) Uani 1 d . . 1 . . .
Mo3 Mo 0.08049(11) 0.98816(9) 0.27767(9) 0.0415(3) Uani 1 d . . 1 . . .
Mo4 Mo 0.20558(10) 1.01095(9) -0.16781(10) 0.0402(3) Uani 1 d . . 1 . . .
Mo5 Mo 0.09157(11) 0.77777(8) 0.12235(10) 0.0390(3) Uani 1 d . . 1 . . .
Mo6 Mo 0.28254(10) 0.96688(9) 0.10572(10) 0.0421(4) Uani 1 d . . 1 . . .
P1 P 0.0000 1.0000 0.0000 0.0292(9) Uani 1 d . . 2 S TU P
O1 O 0.0572(10) 0.7065(8) -0.2366(9) 0.055(3) Uani 1 d . . 1 . . .
O2 O 0.1185(10) 0.9797(8) 0.4063(7) 0.053(3) Uani 1 d . . 1 . . .
O3 O 0.1373(10) 0.6742(8) 0.1722(9) 0.057(3) Uani 1 d . . 1 . . .
O4 O 0.2694(11) 1.2903(8) 0.0167(10) 0.065(3) Uani 1 d . . 1 . . .
O5 O 0.3045(10) 1.0088(8) -0.2446(9) 0.059(3) Uani 1 d . . 1 . . .
O6 O 0.0468(10) 1.1157(9) 0.2615(12) 0.083(5) Uani 1 d . . 1 . . .
O7 O 0.0764(12) 0.8513(10) 0.2357(11) 0.077(4) Uani 1 d . . 1 . U .
O8 O 0.2194(12) 1.1304(8) -0.1121(9) 0.067(3) Uani 1 d . . 1 . U .
O9 O 0.2711(12) 1.1064(8) 0.0901(9) 0.066(3) Uani 1 d . . 1 . U .
O10 O 0.2911(13) 0.9639(8) -0.0336(9) 0.075(4) Uani 1 d . . 1 . . .
O11 O 0.2297(12) 0.8447(10) 0.1116(11) 0.077(4) Uani 1 d . . 1 . U .
O12 O 0.2136(13) 0.9950(10) 0.2296(12) 0.079(4) Uani 1 d . . 1 . U .
O13 O -0.0584(10) 0.7572(12) 0.0853(9) 0.075(4) Uani 1 d . . 1 . . .
O14 O 0.0817(11) 1.0343(9) -0.2615(13) 0.085(5) Uani 1 d . . 1 . . .
O15 O 0.1029(9) 0.7531(12) -0.0289(8) 0.075(4) Uani 1 d . . 1 . . .
O16 O 0.1591(11) 0.8727(8) -0.1749(13) 0.087(5) Uani 1 d . . 1 . . .
O17 O 0.1051(10) 1.2290(13) 0.1189(9) 0.078(4) Uani 1 d . . 1 . . .
O18 O 0.4165(9) 0.9573(8) 0.1597(9) 0.059(3) Uani 1 d . . 1 . . .
O19 O -0.0838(15) 1.0473(14) -0.0873(16) 0.109(6) Uani 1 d . . 1 . . .
O20 O -0.0326(14) 1.0336(12) 0.1057(12) 0.091(5) Uani 1 d . . 1 . U .
C1 C 0.4610(19) 0.8217(14) 0.8700(19) 0.076(6) Uani 1 d . . 1 . . .
H1 H 0.4876 0.8619 0.8198 0.091 Uiso 1 calc . . 1 R . .
C2 C 0.3813(19) 0.7535(16) 0.8365(13) 0.072(6) Uani 1 d . . 1 . . .
H2 H 0.3551 0.7461 0.7635 0.086 Uiso 1 calc . . 1 R . .
N1 N 0.464(3) 0.772(2) 1.0349(16) 0.112(9) Uani 1 d . . 1 . . .
C3 C 0.400(3) 0.7089(17) 1.015(2) 0.112(13) Uani 1 d . . 1 . . .
H3 H 0.3858 0.6661 1.0693 0.134 Uiso 1 calc . . 1 R . .
C4 C 0.340(2) 0.6966(13) 0.907(3) 0.104(11) Uani 1 d . . 1 . . .
H4 H 0.2795 0.6537 0.8894 0.125 Uiso 1 calc . . 1 R . .
C5 C 0.4995(17) 0.832(2) 0.967(3) 0.102(9) Uani 1 d . . 1 . . .
H5 H 0.5520 0.8805 0.9901 0.123 Uiso 1 calc . . 1 R . .
N2 N 0.5226(13) 0.9832(9) 0.3977(13) 0.059(4) Uani 1 d . . 1 . . .
C6 C 0.6042(12) 1.0168(10) 0.4775(13) 0.045(3) Uani 1 d . . 1 . . .
H6 H 0.6765 1.0300 0.4622 0.054 Uiso 1 calc . . 1 R . .
C7 C 0.4173(12) 0.9697(13) 0.4269(13) 0.051(4) Uani 1 d . . 1 . . .
H7 H 0.3583 0.9497 0.3743 0.061 Uiso 1 calc . . 1 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
Mo1 O4 1.641(11) . ?
Mo1 O8 2.015(12) . ?
Mo1 O9 1.834(11) . ?
Mo1 O13 1.957(11) 3_575 ?
Mo1 O17 1.798(12) . ?
Mo2 O1 1.664(10) . ?
Mo2 O6 1.990(11) 3_575 ?
Mo2 O15 1.819(11) . ?
Mo2 O16 1.778(13) . ?
Mo2 O17 1.998(13) 3_575 ?
Mo2 O20 2.434(16) 3_575 ?
Mo3 O2 1.653(9) . ?
Mo3 O6 1.826(12) . ?
Mo3 O7 1.978(13) . ?
Mo3 O12 1.827(13) . ?
Mo3 O14 1.981(13) 3_575 ?
Mo3 O19 2.51(2) 3_575 ?
Mo3 O20 2.501(17) . ?
Mo4 O5 1.674(11) . ?
Mo4 O8 1.808(12) . ?
Mo4 O10 1.986(11) . ?
Mo4 O14 1.811(12) . ?
Mo4 O16 2.005(11) . ?
Mo4 O20 2.449(16) 3_575 ?
Mo5 O3 1.640(10) . ?
Mo5 O7 1.816(12) . ?
Mo5 O11 1.948(12) . ?
Mo5 O13 1.840(12) . ?
Mo5 O15 2.003(11) . ?
Mo5 O19 2.48(2) 3_575 ?
Mo6 O9 1.955(11) . ?
Mo6 O10 1.813(12) . ?
Mo6 O11 1.825(12) . ?
Mo6 O12 1.954(12) . ?
Mo6 O18 1.679(10) . ?
Mo6 O19 2.406(18) 3_575 ?
P1 O19 1.544(19) 3_575 ?
P1 O19 1.544(19) . ?
P1 O20 1.548(15) . ?
P1 O20 1.548(15) 3_575 ?
O6 Mo2 1.990(11) 3_575 ?
O13 Mo1 1.957(11) 3_575 ?
O14 Mo3 1.981(13) 3_575 ?
O17 Mo2 1.998(13) 3_575 ?
O19 Mo3 2.51(2) 3_575 ?
O19 Mo5 2.48(2) 3_575 ?
O19 Mo6 2.406(18) 3_575 ?
O20 Mo2 2.434(16) 3_575 ?
O20 Mo4 2.449(16) 3_575 ?
C1 C2 1.38(3) . ?
C1 C5 1.27(3) . ?
C2 C4 1.36(3) . ?
N1 C3 1.18(4) . ?
N1 C5 1.32(4) . ?
C3 C4 1.48(4) . ?
N2 C6 1.40(2) . ?
N2 C7 1.41(2) . ?
C6 C7 1.31(2) 3_676 ?
C7 C6 1.31(2) 3_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O8 98.8(6) . . ?
O4 Mo1 O9 103.3(7) . . ?
O4 Mo1 O13 100.9(7) . 3_575 ?
O4 Mo1 O17 103.3(7) . . ?
O9 Mo1 O8 84.9(5) . . ?
O9 Mo1 O13 153.5(6) . 3_575 ?
O13 Mo1 O8 80.8(5) 3_575 . ?
O17 Mo1 O8 156.7(6) . . ?
O17 Mo1 O9 96.8(6) . . ?
O17 Mo1 O13 88.0(5) . 3_575 ?
O1 Mo2 O6 98.5(6) . 3_575 ?
O1 Mo2 O15 102.8(6) . . ?
O1 Mo2 O16 102.6(7) . . ?
O1 Mo2 O17 100.3(6) . 3_575 ?
O1 Mo2 O20 157.6(6) . 3_575 ?
O6 Mo2 O17 81.4(6) 3_575 3_575 ?
O6 Mo2 O20 64.2(6) 3_575 3_575 ?
O15 Mo2 O6 157.2(7) . 3_575 ?
O15 Mo2 O17 87.0(5) . 3_575 ?
O15 Mo2 O20 96.7(7) . 3_575 ?
O16 Mo2 O6 86.6(5) . 3_575 ?
O16 Mo2 O15 96.3(6) . . ?
O16 Mo2 O17 155.5(7) . 3_575 ?
O16 Mo2 O20 64.1(6) . 3_575 ?
O17 Mo2 O20 91.4(6) 3_575 3_575 ?
O2 Mo3 O6 102.0(6) . . ?
O2 Mo3 O7 101.3(6) . . ?
O2 Mo3 O12 102.5(7) . . ?
O2 Mo3 O14 102.4(6) . 3_575 ?
O2 Mo3 O19 157.0(6) . 3_575 ?
O2 Mo3 O20 159.3(5) . . ?
O6 Mo3 O7 155.3(7) . . ?
O6 Mo3 O12 96.1(7) . . ?
O6 Mo3 O14 86.4(5) . 3_575 ?
O6 Mo3 O19 96.7(7) . 3_575 ?
O6 Mo3 O20 64.5(6) . . ?
O7 Mo3 O14 80.6(6) . 3_575 ?
O7 Mo3 O19 63.1(6) . 3_575 ?
O7 Mo3 O20 90.8(6) . . ?
O12 Mo3 O7 86.8(5) . . ?
O12 Mo3 O14 153.8(7) . 3_575 ?
O12 Mo3 O19 61.9(6) . 3_575 ?
O12 Mo3 O20 94.8(6) . . ?
O14 Mo3 O19 91.9(7) 3_575 3_575 ?
O14 Mo3 O20 62.8(6) 3_575 . ?
O20 Mo3 O19 43.5(5) . 3_575 ?
O5 Mo4 O8 102.7(6) . . ?
O5 Mo4 O10 100.3(6) . . ?
O5 Mo4 O14 102.3(7) . . ?
O5 Mo4 O16 100.4(7) . . ?
O5 Mo4 O20 157.5(6) . 3_575 ?
O8 Mo4 O10 87.3(5) . . ?
O8 Mo4 O14 96.7(6) . . ?
O8 Mo4 O16 155.4(7) . . ?
O8 Mo4 O20 97.8(6) . 3_575 ?
O10 Mo4 O16 80.2(5) . . ?
O10 Mo4 O20 89.7(6) . 3_575 ?
O14 Mo4 O10 155.5(7) . . ?
O14 Mo4 O16 86.6(5) . . ?
O14 Mo4 O20 65.8(6) . 3_575 ?
O16 Mo4 O20 61.3(6) . 3_575 ?
O3 Mo5 O7 104.6(6) . . ?
O3 Mo5 O11 101.7(6) . . ?
O3 Mo5 O13 103.2(7) . . ?
O3 Mo5 O15 99.2(6) . . ?
O3 Mo5 O19 159.6(6) . 3_575 ?
O7 Mo5 O11 89.1(5) . . ?
O7 Mo5 O13 94.3(6) . . ?
O7 Mo5 O15 155.4(7) . . ?
O7 Mo5 O19 65.6(7) . 3_575 ?
O11 Mo5 O15 79.8(6) . . ?
O11 Mo5 O19 61.7(6) . 3_575 ?
O13 Mo5 O11 153.1(7) . . ?
O13 Mo5 O15 86.4(5) . . ?
O13 Mo5 O19 95.6(6) . 3_575 ?
O15 Mo5 O19 89.9(7) . 3_575 ?
O9 Mo6 O19 91.0(6) . 3_575 ?
O10 Mo6 O9 86.2(5) . . ?
O10 Mo6 O11 95.4(6) . . ?
O10 Mo6 O12 155.4(7) . . ?
O10 Mo6 O19 96.4(7) . 3_575 ?
O11 Mo6 O9 155.5(6) . . ?
O11 Mo6 O12 87.3(5) . . ?
O11 Mo6 O19 64.6(7) . 3_575 ?
O12 Mo6 O9 81.5(6) . . ?
O12 Mo6 O19 62.8(7) . 3_575 ?
O18 Mo6 O9 99.9(6) . . ?
O18 Mo6 O10 101.9(7) . . ?
O18 Mo6 O11 103.7(6) . . ?
O18 Mo6 O12 101.1(7) . . ?
O18 Mo6 O19 159.2(7) . 3_575 ?
O19 P1 O19 180.000(3) 3_575 . ?
O19 P1 O20 106.3(9) 3_575 3_575 ?
O19 P1 O20 73.7(9) . 3_575 ?
O19 P1 O20 73.7(9) 3_575 . ?
O19 P1 O20 106.3(9) . . ?
O20 P1 O20 180.000(3) . 3_575 ?
Mo3 O6 Mo2 138.4(8) . 3_575 ?
Mo5 O7 Mo3 139.6(8) . . ?
Mo4 O8 Mo1 138.0(8) . . ?
Mo1 O9 Mo6 141.0(7) . . ?
Mo6 O10 Mo4 138.7(8) . . ?
Mo6 O11 Mo5 139.8(8) . . ?
Mo3 O12 Mo6 141.6(9) . . ?
Mo5 O13 Mo1 140.4(8) . 3_575 ?
Mo4 O14 Mo3 139.3(9) . 3_575 ?
Mo2 O15 Mo5 138.5(8) . . ?
Mo2 O16 Mo4 140.4(9) . . ?
Mo1 O17 Mo2 138.6(8) . 3_575 ?
Mo5 O19 Mo3 91.2(7) 3_575 3_575 ?
Mo6 O19 Mo3 93.2(6) 3_575 3_575 ?
Mo6 O19 Mo5 93.1(6) 3_575 3_575 ?
P1 O19 Mo3 121.2(9) . 3_575 ?
P1 O19 Mo5 123.7(10) . 3_575 ?
P1 O19 Mo6 125.4(11) . 3_575 ?
Mo2 O20 Mo3 92.6(6) 3_575 . ?
Mo2 O20 Mo4 93.6(5) 3_575 3_575 ?
Mo4 O20 Mo3 91.8(5) 3_575 . ?
P1 O20 Mo2 124.4(9) . 3_575 ?
P1 O20 Mo3 121.4(9) . . ?
P1 O20 Mo4 124.2(10) . 3_575 ?
C5 C1 C2 121(2) . . ?
C4 C2 C1 120(2) . . ?
C3 N1 C5 127(2) . . ?
N1 C3 C4 120(2) . . ?
C2 C4 C3 113(2) . . ?
C1 C5 N1 118(3) . . ?
C6 N2 C7 115.2(15) . . ?
C7 C6 N2 121.0(15) 3_676 . ?
C6 C7 N2 123.7(15) 3_676 . ?

_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2337638'
loop_
_audit_author_name
_audit_author_address
Lihui
;Harbin University of Science and Technology
China
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Mo12 O40 P, 4(C5 H6 N)'
_chemical_formula_sum            'C20 H24 Mo12 N4 O40 P'
_chemical_formula_weight         2142.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   16.4763(8)
_cell_length_b                   20.7944(9)
_cell_length_c                   13.9606(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4783.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.47
_exptl_absorpt_coefficient_mu    3.181
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1845
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.7091.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.976
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4044.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31264
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.91
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3761
_reflns_number_total             5011
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         6.894
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       0.00015(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1124P)²+184.3180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2464
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 P1, O21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8),
 C9(H9), C10(H10), N2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.76960(8) 0.36647(7) 1.06988(9) 0.0304(4) Uani 1 d . . 1 . . .
Mo2 Mo 0.53899(8) 0.36598(6) 0.81650(8) 0.0258(3) Uani 1 d . . 1 . . .
Mo3 Mo 0.55440(9) 0.37389(7) 1.06996(9) 0.0328(4) Uani 1 d . . 1 . . .
Mo4 Mo 0.75491(8) 0.37585(6) 0.81698(8) 0.0274(4) Uani 1 d . . 1 . . .
Mo5 Mo 0.65654(10) 0.2500 0.69024(11) 0.0188(4) Uani 1 d . . 2 S T P
Mo6 Mo 0.86763(11) 0.2500 0.92346(14) 0.0363(5) Uani 1 d . . 2 S T P
Mo7 Mo 0.44044(12) 0.2500 0.96069(16) 0.0469(6) Uani 1 d . . 2 S T P
O1 O 0.6519(9) 0.2500 0.5718(10) 0.041(4) Uani 1 d . . 2 S T P
O2 O 0.6611(7) 0.4002(6) 1.0722(12) 0.061(5) Uani 1 d . . 1 . . .
O3 O 0.9692(9) 0.2500 0.9263(11) 0.034(4) Uani 1 d . . 2 S T P
O4 O 0.6489(6) 0.4009(6) 0.8139(9) 0.045(3) Uani 1 d . . 1 . . .
O5 O 0.3401(8) 0.2500 0.9645(11) 0.028(3) Uani 1 d . . 2 S T P
O6 O 0.5081(7) 0.4305(6) 1.1309(8) 0.045(3) Uani 1 d . . 1 . . .
O7 O 0.8479(9) 0.3125(7) 1.0271(9) 0.064(4) Uani 1 d . . 1 . U .
O8 O 0.7299(6) 0.3139(5) 0.7146(9) 0.039(3) Uani 1 d . . 1 . U .
O9 O 0.5720(6) 0.3114(5) 0.7190(10) 0.047(3) Uani 1 d . . 1 . . .
O10 O 0.8217(7) 0.4229(6) 1.1269(7) 0.039(3) Uani 1 d . . 1 . . .
O11 O 0.8023(7) 0.4327(5) 0.7564(8) 0.035(3) Uani 1 d . . 1 . . .
O12 O 0.4897(7) 0.4231(5) 0.7591(10) 0.048(3) Uani 1 d . . 1 . . .
O13 O 0.7671(10) 0.4016(8) 0.9413(8) 0.066(4) Uani 1 d . . 1 . U .
O14 O 0.7393(6) 0.3112(5) 1.1694(10) 0.045(3) Uani 1 d . . 1 . . .
O15 O 0.8412(9) 0.3154(7) 0.8405(9) 0.060(4) Uani 1 d . . 1 . U .
Mo8 Mo 0.65514(11) 0.2500 1.19814(11) 0.0225(4) Uani 1 d . . 2 S T P
O16 O 0.5437(9) 0.4019(8) 0.9446(8) 0.066(4) Uani 1 d . . 1 . U .
O17 O 0.6567(10) 0.2500 1.3160(12) 0.079(9) Uani 1 d . . 2 S T P
O18 O 0.5813(7) 0.3129(5) 1.1722(11) 0.051(4) Uani 1 d . . 1 . . .
O19 O 0.4622(9) 0.3109(8) 0.8576(10) 0.068(4) Uani 1 d . . 1 . U .
O20 O 0.4696(9) 0.3149(8) 1.0463(9) 0.070(4) Uani 1 d . . 1 . U .
P1 P 0.6551(3) 0.2500 0.9425(3) 0.0179(10) Uani 1 d . . 2 S TU P
O21 O 0.7294(9) 0.2977(8) 0.9398(11) 0.065(4) Uani 1 d . . 1 . U .
N1 N 0.3482(8) 0.4773(7) 0.0581(8) 0.034(3) Uani 1 d . . 1 . . .
H1 H 0.3757 0.5135 0.0598 0.041 Uiso 1 calc . . 1 R . .
C1 C 0.2640(12) 0.3657(8) 0.0527(11) 0.041(4) Uani 1 d . . 1 . . .
H1A H 0.2332 0.3271 0.0509 0.049 Uiso 1 calc . . 1 R . .
C2 C 0.2900(10) 0.3903(7) -0.0300(10) 0.030(3) Uani 1 d . . 1 . . .
H2 H 0.2800 0.3689 -0.0889 0.036 Uiso 1 calc . . 1 R . .
C3 C 0.3222(10) 0.4507(8) 0.1391(10) 0.031(3) Uani 1 d . . 1 . . .
H3 H 0.3332 0.4717 0.1981 0.037 Uiso 1 calc . . 1 R . .
C4 C 0.2793(10) 0.3932(8) 0.1401(11) 0.036(4) Uani 1 d . . 1 . . .
H4 H 0.2615 0.3739 0.1981 0.043 Uiso 1 calc . . 1 R . .
C5 C 0.3324(11) 0.4486(8) -0.0277(11) 0.040(4) Uani 1 d . . 1 . . .
H5 H 0.3502 0.4680 -0.0856 0.048 Uiso 1 calc . . 1 R . .
C6 C 0.0251(11) 0.3644(9) 0.0629(11) 0.043(4) Uani 1 d . . 1 . . .
H6 H -0.0035 0.3248 0.0680 0.052 Uiso 1 calc . . 1 R . .
C7 C 0.0500(11) 0.3831(9) -0.0220(13) 0.044(4) Uani 1 d . . 1 . . .
H7 H 0.0434 0.3559 -0.0760 0.052 Uiso 1 calc . . 1 R . .
C8 C 0.1006(13) 0.4788(10) 0.0476(16) 0.057(5) Uani 1 d . . 1 . . .
H8 H 0.1287 0.5184 0.0409 0.069 Uiso 1 calc . . 1 R . .
C9 C 0.0764(13) 0.4600(9) 0.1338(15) 0.054(5) Uani 1 d . . 1 . . .
H9 H 0.0845 0.4868 0.1881 0.065 Uiso 1 calc . . 1 R . .
C10 C 0.0384(12) 0.3991(12) 0.1435(12) 0.058(6) Uani 1 d . . 1 . . .
H10 H 0.0227 0.3833 0.2046 0.070 Uiso 1 calc . . 1 R . .
N2 N 0.0856(12) 0.4420(11) -0.0321(13) 0.073(6) Uani 1 d . . 1 . . .
H2A H 0.0988 0.4563 -0.0893 0.087 Uiso 1 calc . . 1 R . .
O22 O 0.5821(10) 0.2976(8) 0.9441(11) 0.073(5) Uani 1 d . . 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
Mo1 O2 1.921(12) . ?
Mo1 O7 1.811(12) . ?
Mo1 O10 1.658(11) . ?
Mo1 O13 1.938(13) . ?
Mo1 O14 1.871(13) . ?
Mo1 O21 2.404(15) . ?
Mo2 O4 1.951(10) . ?
Mo2 O9 1.854(11) . ?
Mo2 O12 1.647(11) . ?
Mo2 O16 1.939(12) . ?
Mo2 O19 1.800(13) . ?
Mo2 O22 2.388(15) . ?
Mo3 O2 1.842(11) . ?
Mo3 O6 1.641(11) . ?
Mo3 O16 1.853(13) . ?
Mo3 O18 1.961(13) . ?
Mo3 O20 1.888(14) . ?
Mo3 O22 2.411(16) . ?
Mo4 O4 1.824(11) . ?
Mo4 O8 1.968(10) . ?
Mo4 O11 1.649(10) . ?
Mo4 O13 1.828(12) . ?
Mo4 O15 1.926(11) . ?
Mo4 O21 2.399(15) . ?
Mo5 O1 1.655(13) . ?
Mo5 O8 1.828(10) . ?
Mo5 O8 1.828(10) 8_565 ?
Mo5 O9 1.932(10) . ?
Mo5 O9 1.932(10) 8_565 ?
Mo6 O3 1.674(15) . ?
Mo6 O7 1.972(13) . ?
Mo6 O7 1.972(13) 8_565 ?
Mo6 O15 1.838(13) . ?
Mo6 O15 1.838(13) 8_565 ?
Mo6 O21 2.494(16) 8_565 ?
Mo6 O21 2.494(16) . ?
Mo7 O5 1.654(13) . ?
Mo7 O19 1.951(15) . ?
Mo7 O19 1.951(15) 8_565 ?
Mo7 O20 1.866(15) 8_565 ?
Mo7 O20 1.866(15) . ?
O14 Mo8 1.924(10) . ?
Mo8 O14 1.924(10) 8_565 ?
Mo8 O17 1.646(17) . ?
Mo8 O18 1.822(11) . ?
Mo8 O18 1.822(11) 8_565 ?
P1 O21 1.577(16) . ?
P1 O21 1.577(16) 8_565 ?
P1 O22 1.557(16) 8_565 ?
P1 O22 1.557(16) . ?
N1 C3 1.330(18) . ?
N1 C5 1.36(2) . ?
C1 C2 1.33(2) . ?
C1 C4 1.37(2) . ?
C2 C5 1.40(2) . ?
C3 C4 1.39(2) . ?
C6 C7 1.31(2) . ?
C6 C10 1.35(2) . ?
C7 N2 1.36(3) . ?
C8 C9 1.33(3) . ?
C8 N2 1.37(3) . ?
C9 C10 1.42(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O13 81.9(6) . . ?
O2 Mo1 O21 88.5(6) . . ?
O7 Mo1 O2 153.5(7) . . ?
O7 Mo1 O13 86.8(6) . . ?
O7 Mo1 O14 93.1(6) . . ?
O7 Mo1 O21 65.1(6) . . ?
O10 Mo1 O2 102.4(6) . . ?
O10 Mo1 O7 103.2(7) . . ?
O10 Mo1 O13 100.9(6) . . ?
O10 Mo1 O14 102.5(5) . . ?
O10 Mo1 O21 157.9(5) . . ?
O13 Mo1 O21 61.3(6) . . ?
O14 Mo1 O2 87.9(5) . . ?
O14 Mo1 O13 156.0(7) . . ?
O14 Mo1 O21 97.0(6) . . ?
O4 Mo2 O22 87.7(6) . . ?
O9 Mo2 O4 86.7(4) . . ?
O9 Mo2 O16 154.3(7) . . ?
O9 Mo2 O22 95.5(6) . . ?
O12 Mo2 O4 100.4(6) . . ?
O12 Mo2 O9 103.2(6) . . ?
O12 Mo2 O16 101.0(7) . . ?
O12 Mo2 O19 105.5(7) . . ?
O12 Mo2 O22 159.9(6) . . ?
O16 Mo2 O4 80.6(5) . . ?
O16 Mo2 O22 61.9(7) . . ?
O19 Mo2 O4 153.5(7) . . ?
O19 Mo2 O9 92.9(6) . . ?
O19 Mo2 O16 88.8(6) . . ?
O19 Mo2 O22 65.9(7) . . ?
O2 Mo3 O16 90.8(7) . . ?
O2 Mo3 O18 87.9(5) . . ?
O2 Mo3 O20 154.5(7) . . ?
O2 Mo3 O22 91.6(7) . . ?
O6 Mo3 O2 102.8(7) . . ?
O6 Mo3 O16 102.7(7) . . ?
O6 Mo3 O18 101.1(5) . . ?
O6 Mo3 O20 102.3(7) . . ?
O6 Mo3 O22 159.8(5) . . ?
O16 Mo3 O18 155.8(7) . . ?
O16 Mo3 O20 88.2(6) . . ?
O16 Mo3 O22 62.4(7) . . ?
O18 Mo3 O22 93.5(6) . . ?
O20 Mo3 O18 82.8(6) . . ?
O20 Mo3 O22 65.5(6) . . ?
O4 Mo4 O8 88.2(4) . . ?
O4 Mo4 O13 92.5(6) . . ?
O4 Mo4 O15 153.9(7) . . ?
O4 Mo4 O21 92.5(6) . . ?
O8 Mo4 O21 92.2(5) . . ?
O11 Mo4 O4 103.7(6) . . ?
O11 Mo4 O8 101.3(5) . . ?
O11 Mo4 O13 103.0(7) . . ?
O11 Mo4 O15 101.9(6) . . ?
O11 Mo4 O21 159.1(6) . . ?
O13 Mo4 O8 154.8(7) . . ?
O13 Mo4 O15 87.0(6) . . ?
O13 Mo4 O21 62.6(7) . . ?
O15 Mo4 O8 81.4(5) . . ?
O15 Mo4 O21 64.2(6) . . ?
O1 Mo5 O8 102.5(5) . . ?
O1 Mo5 O8 102.5(5) . 8_565 ?
O1 Mo5 O9 100.0(6) . . ?
O1 Mo5 O9 100.0(6) . 8_565 ?
O8 Mo5 O8 93.2(7) . 8_565 ?
O8 Mo5 O9 156.7(6) . 8_565 ?
O8 Mo5 O9 87.6(5) . . ?
O8 Mo5 O9 156.7(6) 8_565 . ?
O8 Mo5 O9 87.6(5) 8_565 8_565 ?
O9 Mo5 O9 82.8(7) . 8_565 ?
O3 Mo6 O7 98.4(6) . . ?
O3 Mo6 O7 98.4(6) . 8_565 ?
O3 Mo6 O15 104.6(6) . 8_565 ?
O3 Mo6 O15 104.6(6) . . ?
O3 Mo6 O21 155.6(4) . . ?
O3 Mo6 O21 155.6(4) . 8_565 ?
O7 Mo6 O7 82.5(9) . 8_565 ?
O7 Mo6 O21 92.6(6) 8_565 . ?
O7 Mo6 O21 61.3(5) . . ?
O7 Mo6 O21 61.3(5) 8_565 8_565 ?
O7 Mo6 O21 92.6(6) . 8_565 ?
O15 Mo6 O7 86.3(6) . . ?
O15 Mo6 O7 155.6(7) . 8_565 ?
O15 Mo6 O7 86.3(6) 8_565 8_565 ?
O15 Mo6 O7 155.6(7) 8_565 . ?
O15 Mo6 O15 95.4(9) 8_565 . ?
O15 Mo6 O21 97.8(6) 8_565 . ?
O15 Mo6 O21 97.8(6) . 8_565 ?
O15 Mo6 O21 63.1(5) 8_565 8_565 ?
O15 Mo6 O21 63.1(5) . . ?
O21 Mo6 O21 46.9(7) 8_565 . ?
O5 Mo7 O19 102.0(6) . 8_565 ?
O5 Mo7 O19 102.0(6) . . ?
O5 Mo7 O20 103.7(6) . . ?
O5 Mo7 O20 103.7(6) . 8_565 ?
O19 Mo7 O19 81.0(9) 8_565 . ?
O20 Mo7 O19 87.4(6) 8_565 8_565 ?
O20 Mo7 O19 153.5(7) 8_565 . ?
O20 Mo7 O19 153.5(7) . 8_565 ?
O20 Mo7 O19 87.4(6) . . ?
O20 Mo7 O20 92.7(10) . 8_565 ?
Mo3 O2 Mo1 141.2(7) . . ?
Mo4 O4 Mo2 141.5(7) . . ?
Mo1 O7 Mo6 140.1(8) . . ?
Mo5 O8 Mo4 138.5(7) . . ?
Mo2 O9 Mo5 140.2(8) . . ?
Mo4 O13 Mo1 140.5(10) . . ?
Mo1 O14 Mo8 138.9(7) . . ?
Mo6 O15 Mo4 139.9(8) . . ?
O14 Mo8 O14 82.8(6) . 8_565 ?
O17 Mo8 O14 101.4(6) . 8_565 ?
O17 Mo8 O14 101.4(6) . . ?
O17 Mo8 O18 102.1(6) . . ?
O17 Mo8 O18 102.1(6) . 8_565 ?
O18 Mo8 O14 88.0(5) . . ?
O18 Mo8 O14 156.1(7) 8_565 . ?
O18 Mo8 O14 156.1(7) . 8_565 ?
O18 Mo8 O14 88.0(5) 8_565 8_565 ?
O18 Mo8 O18 91.7(7) . 8_565 ?
Mo3 O16 Mo2 138.9(10) . . ?
Mo8 O18 Mo3 139.5(8) . . ?
Mo2 O19 Mo7 141.1(8) . . ?
Mo7 O20 Mo3 140.6(8) . . ?
O21 P1 O21 78.0(12) . 8_565 ?
O22 P1 O21 179.3(9) . 8_565 ?
O22 P1 O21 101.5(10) . . ?
O22 P1 O21 101.5(10) 8_565 8_565 ?
O22 P1 O21 179.3(9) 8_565 . ?
O22 P1 O22 78.9(14) 8_565 . ?
Mo1 O21 Mo6 93.1(5) . . ?
Mo4 O21 Mo1 95.1(6) . . ?
Mo4 O21 Mo6 92.5(5) . . ?
P1 O21 Mo1 124.7(8) . . ?
P1 O21 Mo4 125.4(9) . . ?
P1 O21 Mo6 117.5(8) . . ?
C3 N1 C5 120.3(15) . . ?
C2 C1 C4 123.5(16) . . ?
C1 C2 C5 118.2(14) . . ?
N1 C3 C4 122.0(14) . . ?
C1 C4 C3 116.3(14) . . ?
N1 C5 C2 119.7(14) . . ?
C7 C6 C10 122.7(18) . . ?
C6 C7 N2 119.5(17) . . ?
C9 C8 N2 121(2) . . ?
C8 C9 C10 118.9(17) . . ?
C6 C10 C9 117.9(17) . . ?
C7 N2 C8 119.7(18) . . ?
Mo2 O22 Mo3 95.5(6) . . ?
P1 O22 Mo2 126.7(9) . . ?
P1 O22 Mo3 125.1(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_55
_database_code_depnum_ccdc_archive 'CCDC 2337770'
loop_
_audit_author_name
_audit_author_address
Lihui
;Harbin University of Science and Technology
China
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Cd Cl Mo N O P'
_chemical_formula_weight         317.79

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'
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'
Cl Cl 0.1484 0.1585 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.5354(6)
_cell_length_b                   18.5354(6)
_cell_length_c                   23.1861(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6898.6(5)
_cell_formula_units_Z            39
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5616
_exptl_absorpt_coefficient_mu    5.276
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11734
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         26.40
_reflns_number_total             3147
_reflns_number_gt                2543
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1082P)²+491.9104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3147
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2387
_refine_ls_wR_factor_gt          0.2271
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.135
_refine_ls_shift/su_mean         0.022

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.20996(8) 0.64895(8) 0.57464(6) 0.0320(4) Uani 1 1 d . . .
Mo2 Mo 0.17441(8) 0.72021(8) 0.44887(6) 0.0332(4) Uani 1 1 d . . .
Mo3 Mo 0.11757(8) 0.51556(8) 0.46208(6) 0.0353(4) Uani 1 1 d . . .
Mo4 Mo 0.23608(8) 0.55367(8) 0.32523(6) 0.0349(4) Uani 1 1 d . . .
P1 P 0.3333 0.6667 0.4529(3) 0.0306(13) Uani 1 3 d S . .
O1 O 0.1668(7) 0.6386(7) 0.6390(5) 0.039(2) Uani 1 1 d . . .
O2 O 0.1828(6) 0.4659(6) 0.4693(5) 0.038(2) Uani 1 1 d . . .
O3 O 0.0959(6) 0.6067(6) 0.4428(5) 0.036(2) Uani 1 1 d . . .
O4 O 0.3154(6) 0.7361(6) 0.5824(5) 0.036(2) Uani 1 1 d . . .
O5 O 0.2433(7) 0.6487(7) 0.2946(5) 0.039(2) Uani 1 1 d . . .
O6 O 0.0220(6) 0.4325(6) 0.4533(6) 0.045(3) Uani 1 1 d . . .
O7 O 0.2198(6) 0.7307(6) 0.3775(5) 0.038(2) Uani 1 1 d . . .
O8 O 0.3333 0.6667 0.3857(7) 0.029(4) Uani 1 3 d S . .
O9 O 0.1665(6) 0.7039(6) 0.5329(5) 0.035(2) Uani 1 1 d . . .
O10 O 0.1594(6) 0.5352(6) 0.3802(5) 0.036(2) Uani 1 1 d . . .
O11 O 0.1149(7) 0.7650(7) 0.4419(5) 0.041(3) Uani 1 1 d . . .
O12 O 0.1203(6) 0.5415(6) 0.5384(5) 0.036(2) Uani 1 1 d . . .
O13 O 0.3540(6) 0.6010(6) 0.4756(4) 0.030(2) Uani 1 1 d . . .
O14 O 0.1810(7) 0.4817(7) 0.2750(5) 0.047(3) Uani 1 1 d . . .
N1 N 0.2681(9) 0.0497(9) 0.4067(7) 0.048(3) Uani 1 1 d . . .
H1 H 0.2605 0.0818 0.4310 0.058 Uiso 1 1 calc R . .
C1 C 0.3148(10) 0.0766(11) 0.3596(8) 0.046(4) Uani 1 1 d . . .
N2 N 0.3087(10) 0.0087(10) 0.3350(6) 0.049(4) Uani 1 1 d . . .
H2 H 0.3313 0.0070 0.3020 0.059 Uiso 1 1 calc R . .
N3 N 0.3524(10) 0.1513(9) 0.3378(9) 0.063(5) Uani 1 1 d . . .
H3A H 0.3484 0.1916 0.3549 0.076 Uiso 1 1 calc R . .
H3B H 0.3819 0.1616 0.3060 0.076 Uiso 1 1 calc R . .
N4 N 0.2328(9) -0.0358(9) 0.4126(7) 0.053(4) Uani 1 1 d . . .
C2 C 0.2606(12) -0.0586(12) 0.3705(9) 0.055(5) Uani 1 1 d . . .
H2A H 0.2499 -0.1138 0.3643 0.066 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
Mo1 O1 1.657(10) . ?
Mo1 O4 1.818(10) . ?
Mo1 O9 1.856(10) . ?
Mo1 O4 1.997(10) 2_665 ?
Mo1 O12 2.031(11) . ?
Mo1 O13 2.406(10) 3_565 ?
Mo2 O11 1.688(10) . ?
Mo2 O7 1.823(11) . ?
Mo2 O3 1.872(10) . ?
Mo2 O9 1.965(11) . ?
Mo2 O2 1.973(11) 3_565 ?
Mo2 O13 2.436(9) 3_565 ?
Mo3 O6 1.680(10) . ?
Mo3 O12 1.827(11) . ?
Mo3 O2 1.858(10) . ?
Mo3 O3 1.972(10) . ?
Mo3 O10 2.015(11) . ?
Mo3 O13 2.429(10) 3_565 ?
Mo4 O14 1.678(12) . ?
Mo4 O10 1.809(11) . ?
Mo4 O5 1.841(11) . ?
Mo4 O7 2.004(11) 2_665 ?
Mo4 O5 2.005(11) 2_665 ?
Mo4 O8 2.413(9) . ?
P1 O13 1.539(10) 3_565 ?
P1 O13 1.539(10) 2_665 ?
P1 O13 1.539(9) . ?
P1 O8 1.560(17) . ?
O2 Mo2 1.973(11) 2_665 ?
O4 Mo1 1.997(10) 3_565 ?
O5 Mo4 2.005(11) 3_565 ?
O7 Mo4 2.004(11) 3_565 ?
O8 Mo4 2.413(9) 3_565 ?
O8 Mo4 2.413(9) 2_665 ?
O13 Mo1 2.406(10) 2_665 ?
O13 Mo3 2.429(9) 2_665 ?
O13 Mo2 2.436(9) 2_665 ?
N1 C1 1.33(2) . ?
N1 N4 1.39(2) . ?
C1 N3 1.30(2) . ?
C1 N2 1.34(2) . ?
N2 C2 1.39(2) . ?
N4 C2 1.27(3) . ?

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
O1 Mo1 O4 104.8(5) . . ?
O1 Mo1 O9 102.5(5) . . ?
O4 Mo1 O9 97.6(5) . . ?
O1 Mo1 O4 102.3(5) . 2_665 ?
O4 Mo1 O4 84.4(6) . 2_665 ?
O9 Mo1 O4 153.7(5) . 2_665 ?
O1 Mo1 O12 98.5(5) . . ?
O4 Mo1 O12 154.3(4) . . ?
O9 Mo1 O12 87.4(4) . . ?
O4 Mo1 O12 80.3(4) 2_665 . ?
O1 Mo1 O13 169.5(5) . 3_565 ?
O4 Mo1 O13 85.6(4) . 3_565 ?
O9 Mo1 O13 73.8(4) . 3_565 ?
O4 Mo1 O13 80.3(4) 2_665 3_565 ?
O12 Mo1 O13 71.7(4) . 3_565 ?
O11 Mo2 O7 103.9(5) . . ?
O11 Mo2 O3 102.4(5) . . ?
O7 Mo2 O3 96.3(5) . . ?
O11 Mo2 O9 98.9(5) . . ?
O7 Mo2 O9 155.7(4) . . ?
O3 Mo2 O9 86.8(4) . . ?
O11 Mo2 O2 101.3(5) . 3_565 ?
O7 Mo2 O2 85.1(5) . 3_565 ?
O3 Mo2 O2 155.2(4) . 3_565 ?
O9 Mo2 O2 82.3(4) . 3_565 ?
O11 Mo2 O13 169.6(4) . 3_565 ?
O7 Mo2 O13 86.3(4) . 3_565 ?
O3 Mo2 O13 73.9(4) . 3_565 ?
O9 Mo2 O13 71.4(4) . 3_565 ?
O2 Mo2 O13 81.5(4) 3_565 3_565 ?
O6 Mo3 O12 103.7(5) . . ?
O6 Mo3 O2 101.9(5) . . ?
O12 Mo3 O2 96.0(5) . . ?
O6 Mo3 O3 100.6(5) . . ?
O12 Mo3 O3 89.1(4) . . ?
O2 Mo3 O3 155.0(4) . . ?
O6 Mo3 O10 100.7(5) . . ?
O12 Mo3 O10 155.2(4) . . ?
O2 Mo3 O10 83.5(4) . . ?
O3 Mo3 O10 81.8(4) . . ?
O6 Mo3 O13 172.8(4) . 3_565 ?
O12 Mo3 O13 74.3(4) . 3_565 ?
O2 Mo3 O13 85.3(4) . 3_565 ?
O3 Mo3 O13 72.5(4) . 3_565 ?
O10 Mo3 O13 80.9(4) . 3_565 ?
O14 Mo4 O10 103.3(5) . . ?
O14 Mo4 O5 102.6(5) . . ?
O10 Mo4 O5 97.3(5) . . ?
O14 Mo4 O7 101.0(5) . 2_665 ?
O10 Mo4 O7 84.8(4) . 2_665 ?
O5 Mo4 O7 155.2(5) . 2_665 ?
O14 Mo4 O5 99.5(5) . 2_665 ?
O10 Mo4 O5 155.3(5) . 2_665 ?
O5 Mo4 O5 87.0(6) . 2_665 ?
O7 Mo4 O5 81.5(4) 2_665 2_665 ?
O14 Mo4 O8 170.6(5) . . ?
O10 Mo4 O8 86.0(4) . . ?
O5 Mo4 O8 74.2(4) . . ?
O7 Mo4 O8 81.2(4) 2_665 . ?
O5 Mo4 O8 71.7(4) 2_665 . ?
O13 P1 O13 109.0(4) 3_565 2_665 ?
O13 P1 O13 109.0(4) 3_565 . ?
O13 P1 O13 109.0(4) 2_665 . ?
O13 P1 O8 109.9(4) 3_565 . ?
O13 P1 O8 109.9(4) 2_665 . ?
O13 P1 O8 109.9(4) . . ?
Mo3 O2 Mo2 152.6(6) . 2_665 ?
Mo2 O3 Mo3 124.7(5) . . ?
Mo1 O4 Mo1 152.9(6) . 3_565 ?
Mo4 O5 Mo4 124.4(6) . 3_565 ?
Mo2 O7 Mo4 151.7(6) . 3_565 ?
P1 O8 Mo4 125.5(3) . 3_565 ?
P1 O8 Mo4 125.5(3) . . ?
Mo4 O8 Mo4 89.7(4) 3_565 . ?
P1 O8 Mo4 125.5(3) . 2_665 ?
Mo4 O8 Mo4 89.7(4) 3_565 2_665 ?
Mo4 O8 Mo4 89.7(4) . 2_665 ?
Mo1 O9 Mo2 125.6(5) . . ?
Mo4 O10 Mo3 153.2(6) . . ?
Mo3 O12 Mo1 124.1(5) . . ?
P1 O13 Mo1 126.3(6) . 2_665 ?
P1 O13 Mo3 126.2(5) . 2_665 ?
Mo1 O13 Mo3 89.7(3) 2_665 2_665 ?
P1 O13 Mo2 124.9(5) . 2_665 ?
Mo1 O13 Mo2 89.2(3) 2_665 2_665 ?
Mo3 O13 Mo2 88.9(3) 2_665 2_665 ?
C1 N1 N4 110.9(16) . . ?
N3 C1 N1 128.5(18) . . ?
N3 C1 N2 125.7(19) . . ?
N1 C1 N2 105.5(16) . . ?
C1 N2 C2 107.9(15) . . ?
C2 N4 N1 105.5(16) . . ?
N4 C2 N2 110.0(16) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         6.027
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.323
####################################################################### 
# 
# 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_d
_database_code_depnum_ccdc_archive 'CCDC 2337641'
loop_
_audit_author_name
_audit_author_address
Lihui
;Harbin University of Science and Technology
China
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Cd Cl Co Mo N O P'
_chemical_formula_weight         376.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.0514(6)
_cell_length_b                   19.0514(6)
_cell_length_c                   10.3639(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3257.67(17)
_cell_formula_units_Z            42
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    8.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7182
_exptl_absorpt_coefficient_mu    17.202
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8504
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         26.38
_reflns_number_total             1478
_reflns_number_gt                1412
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0230P)²+271.9948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1478
_refine_ls_number_parameters     138
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.70478(4) 0.24978(5) 0.05283(7) 0.0177(2) Uani 1 1 d . . .
Mo2 Mo 0.59716(5) 0.12219(4) 0.31929(7) 0.0162(2) Uani 1 1 d . . .
P1 P 0.6667 0.3333 0.3333 0.0107(9) Uani 1 6 d SU . .
O1 O 0.7187(4) 0.2082(4) -0.0769(7) 0.0286(16) Uani 1 1 d . . .
O2 O 0.7857(5) 0.2599(6) 0.1601(7) 0.053(3) Uani 1 1 d . . .
O3 O 0.5697(5) 0.0254(4) 0.3220(8) 0.038(2) Uani 1 1 d . . .
O4 O 0.5017(6) 0.1209(7) 0.3045(8) 0.059(3) Uani 1 1 d . . .
O5 O 0.6303(5) 0.1527(6) 0.1527(8) 0.057(3) Uani 1 1 d . . .
O6 O 0.7559(5) 0.3570(5) 0.0100(13) 0.061(3) Uani 1 1 d U . .
O7 O 0.6667 0.3333 0.185(2) 0.070(4) Uani 1 3 d SU . .
O8 O 0.6863(7) 0.2694(7) 0.2848(11) 0.065(3) Uani 1 1 d U . .
N1 N 0.4600(9) -0.0324(7) 0.0826(12) 0.058(4) Uani 1 1 d D . .
N3 N 0.4518(10) 0.0537(10) -0.0286(17) 0.083(5) Uani 1 1 d DU . .
N4 N 0.3855(9) 0.0742(9) 0.0025(16) 0.079(4) Uani 1 1 d D . .
C2 C 0.5000 0.0000 0.0000 0.091(12) Uani 1 2 d S . .
N2 N 0.4045(13) -0.0331(10) 0.124(2) 0.104(7) Uani 1 1 d . . .
C1 C 0.3930(12) 0.0198(14) 0.064(2) 0.089(6) 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
Mo1 O1 1.648(7) . ?
Mo1 O6 1.825(8) . ?
Mo1 O2 1.832(8) . ?
Mo1 O5 1.970(8) . ?
Mo1 O6 1.974(8) 3_665 ?
Mo1 O7 2.469(12) . ?
Mo1 O8 2.485(12) . ?
Mo2 O3 1.646(7) . ?
Mo2 O4 1.814(8) . ?
Mo2 O5 1.830(8) . ?
Mo2 O2 1.981(7) 17 ?
Mo2 O4 1.993(8) 18_545 ?
Mo2 O8 2.465(11) 17 ?
Mo2 O8 2.473(11) . ?
P1 O8 1.527(12) 16_655 ?
P1 O8 1.527(12) . ?
P1 O8 1.527(12) 2_655 ?
P1 O8 1.527(12) 3_665 ?
P1 O8 1.527(12) 17 ?
P1 O8 1.527(12) 18_545 ?
P1 O7 1.54(2) 16_655 ?
P1 O7 1.54(2) . ?
O2 Mo2 1.981(7) 18_545 ?
O4 Mo2 1.993(8) 17 ?
O6 Mo1 1.974(8) 2_655 ?
O7 O8 1.774(17) . ?
O7 O8 1.774(17) 2_655 ?
O7 O8 1.774(17) 3_665 ?
O7 Mo1 2.469(12) 3_665 ?
O7 Mo1 2.469(12) 2_655 ?
O8 O8 1.758(16) 17 ?
O8 O8 1.758(16) 18_545 ?
O8 Mo2 2.466(11) 18_545 ?
N1 C2 1.107(13) . ?
N1 N2 1.13(2) . ?
N3 C1 1.36(3) . ?
N3 N4 1.534(16) . ?
N3 C2 1.707(15) . ?
N4 C1 1.28(2) . ?
C2 N1 1.107(13) 10_655 ?
C2 N3 1.707(15) 10_655 ?
N2 C1 1.29(2) . ?

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
O1 Mo1 O6 102.4(5) . . ?
O1 Mo1 O2 102.5(4) . . ?
O6 Mo1 O2 94.6(4) . . ?
O1 Mo1 O5 101.0(4) . . ?
O6 Mo1 O5 155.5(5) . . ?
O2 Mo1 O5 87.3(3) . . ?
O1 Mo1 O6 100.8(4) . 3_665 ?
O6 Mo1 O6 88.1(5) . 3_665 ?
O2 Mo1 O6 155.4(5) . 3_665 ?
O5 Mo1 O6 80.5(4) . 3_665 ?
O1 Mo1 O7 158.9(5) . . ?
O6 Mo1 O7 65.0(4) . . ?
O2 Mo1 O7 95.7(5) . . ?
O5 Mo1 O7 90.4(4) . . ?
O6 Mo1 O7 63.4(4) 3_665 . ?
O1 Mo1 O8 158.5(4) . . ?
O6 Mo1 O8 95.9(5) . . ?
O2 Mo1 O8 64.7(4) . . ?
O5 Mo1 O8 62.8(4) . . ?
O6 Mo1 O8 90.7(5) 3_665 . ?
O7 Mo1 O8 42.0(5) . . ?
O3 Mo2 O4 103.4(5) . . ?
O3 Mo2 O5 103.8(5) . . ?
O4 Mo2 O5 96.3(4) . . ?
O3 Mo2 O2 99.5(4) . 17 ?
O4 Mo2 O2 87.6(3) . 17 ?
O5 Mo2 O2 154.8(5) . 17 ?
O3 Mo2 O4 98.6(4) . 18_545 ?
O4 Mo2 O4 156.5(7) . 18_545 ?
O5 Mo2 O4 86.5(3) . 18_545 ?
O2 Mo2 O4 80.6(4) 17 18_545 ?
O3 Mo2 O8 158.8(4) . 17 ?
O4 Mo2 O8 65.4(4) . 17 ?
O5 Mo2 O8 95.5(5) . 17 ?
O2 Mo2 O8 63.4(4) 17 17 ?
O4 Mo2 O8 91.1(4) 18_545 17 ?
O3 Mo2 O8 157.9(4) . . ?
O4 Mo2 O8 96.8(5) . . ?
O5 Mo2 O8 64.6(4) . . ?
O2 Mo2 O8 90.3(4) 17 . ?
O4 Mo2 O8 63.2(4) 18_545 . ?
O8 Mo2 O8 41.7(5) 17 . ?
O8 P1 O8 180.0(8) 16_655 . ?
O8 P1 O8 70.3(4) 16_655 2_655 ?
O8 P1 O8 109.7(4) . 2_655 ?
O8 P1 O8 70.3(4) 16_655 3_665 ?
O8 P1 O8 109.7(4) . 3_665 ?
O8 P1 O8 109.7(4) 2_655 3_665 ?
O8 P1 O8 109.7(4) 16_655 17 ?
O8 P1 O8 70.3(4) . 17 ?
O8 P1 O8 179.997(2) 2_655 17 ?
O8 P1 O8 70.3(4) 3_665 17 ?
O8 P1 O8 109.7(4) 16_655 18_545 ?
O8 P1 O8 70.3(4) . 18_545 ?
O8 P1 O8 70.3(4) 2_655 18_545 ?
O8 P1 O8 179.997(2) 3_665 18_545 ?
O8 P1 O8 109.7(4) 17 18_545 ?
O8 P1 O7 70.8(4) 16_655 16_655 ?
O8 P1 O7 109.2(4) . 16_655 ?
O8 P1 O7 109.2(4) 2_655 16_655 ?
O8 P1 O7 109.2(4) 3_665 16_655 ?
O8 P1 O7 70.8(4) 17 16_655 ?
O8 P1 O7 70.8(4) 18_545 16_655 ?
O8 P1 O7 109.2(4) 16_655 . ?
O8 P1 O7 70.8(4) . . ?
O8 P1 O7 70.8(4) 2_655 . ?
O8 P1 O7 70.8(4) 3_665 . ?
O8 P1 O7 109.2(4) 17 . ?
O8 P1 O7 109.2(4) 18_545 . ?
O7 P1 O7 179.997(4) 16_655 . ?
Mo1 O2 Mo2 138.9(5) . 18_545 ?
Mo2 O4 Mo2 138.7(6) . 17 ?
Mo2 O5 Mo1 140.0(6) . . ?
Mo1 O6 Mo1 138.8(6) . 2_655 ?
P1 O7 O8 54.4(7) . . ?
P1 O7 O8 54.4(7) . 2_655 ?
O8 O7 O8 89.5(9) . 2_655 ?
P1 O7 O8 54.4(7) . 3_665 ?
O8 O7 O8 89.5(9) . 3_665 ?
O8 O7 O8 89.5(9) 2_655 3_665 ?
P1 O7 Mo1 123.7(4) . . ?
O8 O7 Mo1 69.5(4) . . ?
O8 O7 Mo1 127.7(4) 2_655 . ?
O8 O7 Mo1 135.2(4) 3_665 . ?
P1 O7 Mo1 123.7(4) . 3_665 ?
O8 O7 Mo1 127.7(4) . 3_665 ?
O8 O7 Mo1 135.2(4) 2_655 3_665 ?
O8 O7 Mo1 69.5(4) 3_665 3_665 ?
Mo1 O7 Mo1 92.1(6) . 3_665 ?
P1 O7 Mo1 123.7(4) . 2_655 ?
O8 O7 Mo1 135.2(4) . 2_655 ?
O8 O7 Mo1 69.5(4) 2_655 2_655 ?
O8 O7 Mo1 127.7(4) 3_665 2_655 ?
Mo1 O7 Mo1 92.1(6) . 2_655 ?
Mo1 O7 Mo1 92.1(6) 3_665 2_655 ?
P1 O8 O8 54.9(2) . 17 ?
P1 O8 O8 54.9(2) . 18_545 ?
O8 O8 O8 90.5(9) 17 18_545 ?
P1 O8 O7 54.8(7) . . ?
O8 O8 O7 90.0(6) 17 . ?
O8 O8 O7 90.0(6) 18_545 . ?
P1 O8 Mo2 124.1(6) . 18_545 ?
O8 O8 Mo2 127.8(9) 17 18_545 ?
O8 O8 Mo2 69.4(6) 18_545 18_545 ?
O7 O8 Mo2 135.2(6) . 18_545 ?
P1 O8 Mo2 123.6(6) . . ?
O8 O8 Mo2 68.9(5) 17 . ?
O8 O8 Mo2 135.8(9) 18_545 . ?
O7 O8 Mo2 127.0(6) . . ?
Mo2 O8 Mo2 92.3(4) 18_545 . ?
P1 O8 Mo1 123.2(6) . . ?
O8 O8 Mo1 134.6(8) 17 . ?
O8 O8 Mo1 127.1(8) 18_545 . ?
O7 O8 Mo1 68.5(7) . . ?
Mo2 O8 Mo1 92.3(4) 18_545 . ?
Mo2 O8 Mo1 92.2(4) . . ?
C2 N1 N2 132.4(17) . . ?
C1 N3 N4 52.1(11) . . ?
C1 N3 C2 98.9(13) . . ?
N4 N3 C2 151.1(14) . . ?
C1 N4 N3 57.1(12) . . ?
N1 C2 N1 180(3) . 10_655 ?
N1 C2 N3 92.5(10) . . ?
N1 C2 N3 87.5(10) 10_655 . ?
N1 C2 N3 87.5(10) . 10_655 ?
N1 C2 N3 92.5(10) 10_655 10_655 ?
N3 C2 N3 180.0(13) . 10_655 ?
N1 N2 C1 109(2) . . ?
N4 C1 N2 177(2) . . ?
N4 C1 N3 70.7(14) . . ?
N2 C1 N3 106.7(18) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.266
