# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1970636'
loop_
_audit_author_name
_audit_author_address
lijuan
;ZZU
China
;
_audit_update_record             
;
2019-12-07 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 Mo N O7 P'
_chemical_formula_sum            'C28 H20 Mo N O7 P'
_chemical_formula_weight         609.36
_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'
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      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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9608(12)
_cell_length_b                   13.6919(17)
_cell_length_c                   21.739(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.338(4)
_cell_angle_gamma                90
_cell_volume                     2615.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.584
_cell_measurement_theta_min      2.327
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      300.19
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_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                4630
_reflns_number_total             6048
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.609
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.044
_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)+(0.0378P)²+3.0177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4)
;
_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 0.45251(3) 0.36980(2) 0.27100(2) 0.03312(9) Uani 1 1 d . . . . .
P1 P 0.55597(8) 0.36746(5) 0.38517(3) 0.02699(16) Uani 1 1 d . . . . .
O1 O 0.3149(3) 0.3916(2) 0.12705(11) 0.0619(7) Uani 1 1 d . . . . .
O2 O 0.7620(4) 0.3105(3) 0.23093(18) 0.0968(12) Uani 1 1 d . . . . .
O3 O 0.3350(4) 0.1503(2) 0.27063(14) 0.0724(9) Uani 1 1 d . . . . .
O4 O 0.1305(3) 0.4261(3) 0.30217(14) 0.0758(9) Uani 1 1 d . . . . .
O5 O 0.5323(4) 0.5938(2) 0.26077(14) 0.0701(8) Uani 1 1 d . . . . .
O6 O 1.0470(2) 0.41738(17) 0.44640(12) 0.0490(6) Uani 1 1 d . . . . .
O7 O 0.4239(2) 0.34321(16) 0.42542(9) 0.0347(5) Uani 1 1 d . . . . .
N1 N 0.8557(2) 0.30788(17) 0.43455(11) 0.0297(5) Uani 1 1 d . . . . .
C1 C 1.1624(4) 0.1315(3) 0.4229(2) 0.0520(9) Uani 1 1 d . . . . .
H1 H 1.230(5) 0.112(3) 0.3957(19) 0.067(12) Uiso 1 1 d . . . . .
C2 C 1.1785(4) 0.0836(3) 0.4790(2) 0.0570(10) Uani 1 1 d . . . . .
H2 H 1.248(4) 0.027(3) 0.4873(17) 0.062(11) Uiso 1 1 d . . . . .
C3 C 1.0933(4) 0.1104(3) 0.5221(2) 0.0564(10) Uani 1 1 d . . . . .
H3 H 1.097(4) 0.078(3) 0.5608(18) 0.061(11) Uiso 1 1 d . . . . .
C4 C 0.9883(3) 0.1860(2) 0.50885(16) 0.0428(7) Uani 1 1 d . . . . .
H4 H 0.930848 0.204646 0.538171 0.051 Uiso 1 1 calc R . . . .
C5 C 0.9702(3) 0.2328(2) 0.45203(14) 0.0325(6) Uani 1 1 d . . . . .
C6 C 1.0592(3) 0.2067(3) 0.40953(16) 0.0420(7) Uani 1 1 d . . . . .
H6 H 1.050(4) 0.242(3) 0.3712(17) 0.053(10) Uiso 1 1 d . . . . .
C7 C 0.7178(3) 0.1512(2) 0.35085(14) 0.0348(6) Uani 1 1 d . . . . .
H7 H 0.778(3) 0.195(2) 0.3343(14) 0.032(8) Uiso 1 1 d . . . . .
C8 C 0.6594(3) 0.1790(2) 0.40318(12) 0.0276(5) Uani 1 1 d . . . . .
C9 C 0.5623(3) 0.1140(2) 0.42473(14) 0.0336(6) Uani 1 1 d . . . . .
H9 H 0.511(3) 0.132(2) 0.4577(14) 0.026(7) Uiso 1 1 d . . . . .
C10 C 0.5288(4) 0.0239(2) 0.39674(16) 0.0409(7) Uani 1 1 d . . . . .
H10 H 0.459(4) -0.021(3) 0.4127(15) 0.044(9) Uiso 1 1 d . . . . .
C11 C 0.5889(4) -0.0025(2) 0.34566(16) 0.0446(8) Uani 1 1 d . . . . .
H11 H 0.569(4) -0.066(3) 0.3290(17) 0.057(11) Uiso 1 1 d . . . . .
C12 C 0.6829(4) 0.0615(3) 0.32277(16) 0.0452(8) Uani 1 1 d . . . . .
H12 H 0.723(4) 0.048(3) 0.2848(17) 0.052(10) Uiso 1 1 d . . . . .
C13 C 0.6471(3) 0.2845(2) 0.49815(11) 0.0268(5) Uani 1 1 d . . . . .
H13 H 0.658760 0.218762 0.516293 0.032 Uiso 1 1 calc R . . . .
C14 C 0.7268(3) 0.3544(2) 0.54707(14) 0.0346(6) Uani 1 1 d . . . . .
H14 H 0.796(4) 0.397(2) 0.5359(15) 0.037(9) Uiso 1 1 d . . . . .
C15 C 0.6984(4) 0.3490(2) 0.60514(15) 0.0409(7) Uani 1 1 d . . . . .
H15 H 0.751(5) 0.388(3) 0.634(2) 0.069(13) Uiso 1 1 d . . . . .
C16 C 0.5831(4) 0.2902(2) 0.62483(14) 0.0425(7) Uani 1 1 d . . . . .
H16 H 0.600(4) 0.274(2) 0.6692(16) 0.046(9) Uiso 1 1 d . . . . .
C17 C 0.4459(4) 0.2679(2) 0.59039(14) 0.0399(7) Uani 1 1 d . . . . .
H17 H 0.372(4) 0.237(2) 0.6093(15) 0.043(9) Uiso 1 1 d . . . . .
C18 C 0.3894(3) 0.2969(2) 0.52608(13) 0.0328(6) Uani 1 1 d . . . . .
H18 H 0.285(4) 0.307(2) 0.5130(14) 0.035(8) Uiso 1 1 d . . . . .
C19 C 0.4799(3) 0.3094(2) 0.48586(12) 0.0290(6) Uani 1 1 d . . . . .
C20 C 0.6956(3) 0.27997(19) 0.43281(12) 0.0259(5) Uani 1 1 d . . . . .
C21 C 0.9105(3) 0.4023(2) 0.43223(14) 0.0366(7) Uani 1 1 d . . . . .
C22 C 0.8045(4) 0.4844(2) 0.40749(18) 0.0444(8) Uani 1 1 d . . . . .
H22A H 0.853(4) 0.542(3) 0.4275(18) 0.063(11) Uiso 1 1 d . . . . .
H22B H 0.804(4) 0.486(2) 0.3618(17) 0.046(9) Uiso 1 1 d . . . . .
C23 C 0.6419(4) 0.4798(2) 0.41838(15) 0.0373(7) Uani 1 1 d . . . . .
H23A H 0.590(4) 0.530(3) 0.3988(16) 0.047(10) Uiso 1 1 d . . . . .
H23B H 0.639(4) 0.487(3) 0.4616(17) 0.047(9) Uiso 1 1 d . . . . .
C24 C 0.3822(4) 0.2271(3) 0.27196(14) 0.0452(8) Uani 1 1 d . . . . .
C25 C 0.6524(5) 0.3309(3) 0.24647(18) 0.0540(9) Uani 1 1 d . . . . .
C26 C 0.3623(4) 0.3812(2) 0.17810(15) 0.0398(7) Uani 1 1 d . . . . .
C27 C 0.2458(4) 0.4075(3) 0.29190(14) 0.0451(8) Uani 1 1 d . . . . .
C28 C 0.5064(4) 0.5135(3) 0.26629(14) 0.0436(7) 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
Mo1 P1 2.4731(8) . ?
Mo1 C24 2.055(4) . ?
Mo1 C25 2.038(4) . ?
Mo1 C26 2.028(3) . ?
Mo1 C27 2.058(4) . ?
Mo1 C28 2.033(4) . ?
P1 O7 1.638(2) . ?
P1 C20 1.888(3) . ?
P1 C23 1.806(3) . ?
O1 C26 1.116(4) . ?
O2 C25 1.134(4) . ?
O3 C24 1.131(4) . ?
O4 C27 1.128(4) . ?
O5 C28 1.134(4) . ?
O6 C21 1.218(4) . ?
O7 C19 1.390(3) . ?
N1 C5 1.450(3) . ?
N1 C20 1.478(3) . ?
N1 C21 1.387(4) . ?
C1 H1 0.96(4) . ?
C1 C2 1.367(6) . ?
C1 C6 1.376(5) . ?
C2 H2 0.99(4) . ?
C2 C3 1.370(6) . ?
C3 H3 0.95(4) . ?
C3 C4 1.391(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C5 C6 1.381(4) . ?
C6 H6 0.95(4) . ?
C7 H7 0.93(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.380(4) . ?
C8 C9 1.389(4) . ?
C8 C20 1.532(4) . ?
C9 H9 0.95(3) . ?
C9 C10 1.382(4) . ?
C10 H10 0.99(3) . ?
C10 C11 1.374(5) . ?
C11 H11 0.94(4) . ?
C11 C12 1.375(5) . ?
C12 H12 0.98(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.503(4) . ?
C13 C19 1.508(4) . ?
C13 C20 1.566(3) . ?
C14 H14 0.92(3) . ?
C14 C15 1.338(4) . ?
C15 H15 0.89(4) . ?
C15 C16 1.440(5) . ?
C16 H16 0.97(3) . ?
C16 C17 1.342(5) . ?
C17 H17 0.95(3) . ?
C17 C18 1.446(4) . ?
C18 H18 0.93(3) . ?
C18 C19 1.316(4) . ?
C21 C22 1.502(4) . ?
C22 H22A 0.96(4) . ?
C22 H22B 0.99(3) . ?
C22 C23 1.523(5) . ?
C23 H23A 0.89(4) . ?
C23 H23B 0.95(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
C24 Mo1 P1 91.87(8) . . ?
C24 Mo1 C27 86.86(15) . . ?
C25 Mo1 P1 94.81(11) . . ?
C25 Mo1 C24 92.34(15) . . ?
C25 Mo1 C27 177.50(14) . . ?
C26 Mo1 P1 176.02(9) . . ?
C26 Mo1 C24 91.18(12) . . ?
C26 Mo1 C25 87.61(14) . . ?
C26 Mo1 C27 90.04(13) . . ?
C26 Mo1 C28 85.83(12) . . ?
C27 Mo1 P1 87.58(9) . . ?
C28 Mo1 P1 90.98(9) . . ?
C28 Mo1 C24 175.72(13) . . ?
C28 Mo1 C25 90.60(14) . . ?
C28 Mo1 C27 90.07(14) . . ?
O7 P1 Mo1 111.78(7) . . ?
O7 P1 C20 92.80(11) . . ?
O7 P1 C23 104.78(14) . . ?
C20 P1 Mo1 129.50(8) . . ?
C23 P1 Mo1 115.88(11) . . ?
C23 P1 C20 97.86(13) . . ?
C19 O7 P1 114.06(17) . . ?
C5 N1 C20 117.2(2) . . ?
C21 N1 C5 115.7(2) . . ?
C21 N1 C20 126.1(2) . . ?
C2 C1 H1 116(2) . . ?
C2 C1 C6 119.8(4) . . ?
C6 C1 H1 124(3) . . ?
C1 C2 H2 119(2) . . ?
C1 C2 C3 120.4(3) . . ?
C3 C2 H2 120(2) . . ?
C2 C3 H3 124(2) . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 116(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 N1 121.3(3) . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 N1 118.7(3) . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6 121(2) . . ?
C5 C6 H6 119(2) . . ?
C8 C7 H7 118.3(19) . . ?
C12 C7 H7 120.6(19) . . ?
C12 C7 C8 121.0(3) . . ?
C7 C8 C20 120.5(3) . . ?
C9 C8 C7 117.4(3) . . ?
C9 C8 C20 122.1(2) . . ?
C8 C9 H9 121.1(17) . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 117.5(17) . . ?
C9 C10 H10 120(2) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 120(2) . . ?
C10 C11 H11 119(2) . . ?
C10 C11 C12 119.4(3) . . ?
C12 C11 H11 122(2) . . ?
C7 C12 H12 117(2) . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 123(2) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C19 107.4(2) . . ?
C14 C13 C20 119.3(2) . . ?
C19 C13 H13 107.6 . . ?
C19 C13 C20 106.9(2) . . ?
C20 C13 H13 107.6 . . ?
C13 C14 H14 118(2) . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 123(2) . . ?
C14 C15 H15 118(3) . . ?
C14 C15 C16 126.3(3) . . ?
C16 C15 H15 116(3) . . ?
C15 C16 H16 116(2) . . ?
C17 C16 C15 126.4(3) . . ?
C17 C16 H16 117(2) . . ?
C16 C17 H17 120(2) . . ?
C16 C17 C18 125.8(3) . . ?
C18 C17 H17 113(2) . . ?
C17 C18 H18 118.4(19) . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 119.4(19) . . ?
O7 C19 C13 113.8(2) . . ?
C18 C19 O7 121.1(2) . . ?
C18 C19 C13 125.0(3) . . ?
N1 C20 P1 112.67(18) . . ?
N1 C20 C8 111.6(2) . . ?
N1 C20 C13 114.0(2) . . ?
C8 C20 P1 106.20(17) . . ?
C8 C20 C13 110.1(2) . . ?
C13 C20 P1 101.56(16) . . ?
O6 C21 N1 119.6(3) . . ?
O6 C21 C22 119.7(3) . . ?
N1 C21 C22 120.5(3) . . ?
C21 C22 H22A 105(2) . . ?
C21 C22 H22B 105(2) . . ?
C21 C22 C23 118.0(3) . . ?
H22A C22 H22B 110(3) . . ?
C23 C22 H22A 109(2) . . ?
C23 C22 H22B 110(2) . . ?
P1 C23 H23A 109(2) . . ?
P1 C23 H23B 113(2) . . ?
C22 C23 P1 108.6(2) . . ?
C22 C23 H23A 109(2) . . ?
C22 C23 H23B 111(2) . . ?
H23A C23 H23B 106(3) . . ?
O3 C24 Mo1 175.8(3) . . ?
O2 C25 Mo1 177.7(3) . . ?
O1 C26 Mo1 177.0(3) . . ?
O4 C27 Mo1 178.0(3) . . ?
O5 C28 Mo1 176.6(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_202008148
_database_code_depnum_ccdc_archive 'CCDC 2122444'
loop_
_audit_author_name
_audit_author_address
cuimingyue
;zzu
China
;
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_audit_creation_date             2020-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 Mo N O7 P'
_chemical_formula_sum            'C28 H20 Mo N O7 P'
_chemical_formula_weight         609.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H19N1O8P1Mo1
_chemical_oxdiff_usercomment     r
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.45862(18)
_cell_length_b                   31.4061(4)
_cell_length_c                   8.29854(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.2846(18)
_cell_angle_gamma                90
_cell_volume                     2906.49(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7600
_cell_measurement_theta_min      4.2060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.584
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 4 -5 0.1338
-7 3 0 0.0159
-2 -3 5 0.1308
1 20 0 0.0188
-1 -20 0 0.0315
7 -2 0 0.0450

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0411 3.7577 -5.2733 -0.0310 -0.1277 -0.9913
-7.0238 2.5279 -0.4275 -0.2330 -0.9709 -0.0554
-1.9749 -2.7217 5.3339 -0.0365 0.0092 0.9993
0.9717 20.1858 -0.4178 -0.9412 0.2258 -0.2513
-0.8846 -20.2415 0.1619 0.9518 -0.2283 0.2050
7.1272 -2.3697 0.1817 0.2333 0.9724 0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11377
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         4.207
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -18.00   0.50    2.50    --  -33.50 -77.00-150.00  164
  2  ω     58.00 110.00   0.50    2.50    --   36.47 178.00-150.00  104
  3  ω     60.00  86.00   0.50    2.50    --   36.47 178.00  90.00   52
  4  ω     65.00  97.00   0.50    2.50    --   36.47   0.00 150.00   64
  5  ω     23.00  71.00   0.50    2.50    --   36.47 -99.00-150.00   96
  6  ω     31.00 102.00   0.50    2.50    --   36.47  57.00  30.00  142
  7  ω      0.00  60.00   0.50    2.50    --   36.47   0.00 150.00  120
  8  ω     -7.00  27.00   0.50    2.50    --   36.47 -37.00  30.00   68
  9  ω     38.00  75.00   0.50    9.50    --  108.00 -94.00  60.00   74
 10  ω     87.00 128.00   0.50    9.50    --  108.00 -45.00 150.00   82
 11  ω     44.00 119.00   0.50    9.50    --  108.00 -45.00-120.00  150
 12  ω    105.00 177.00   0.50    9.50    --  108.00 111.00-120.00  144
 13  ω     88.00 176.00   0.50    9.50    --  108.00  61.00 -60.00  176
 14  ω     46.00 104.00   0.50    9.50    --  108.00 -94.00-180.00  116
 15  ω     38.00  67.00   0.50    9.50    --  108.00 -45.00 150.00   58
 16  ω    106.00 149.00   0.50    9.50    --  108.00  61.00-120.00   86
 17  ω    101.00 126.00   0.50    9.50    --  108.00 111.00 120.00   50
 18  ω     82.00 109.00   0.50    9.50    --  108.00 -94.00  60.00   54
 19  ω    108.00 134.00   0.50    9.50    --  108.00 -77.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0174205000
_diffrn_orient_matrix_UB_12      -0.0479807000
_diffrn_orient_matrix_UB_13      -0.0248709000
_diffrn_orient_matrix_UB_21      0.1369257000
_diffrn_orient_matrix_UB_22      0.0057386000
_diffrn_orient_matrix_UB_23      0.0553439000
_diffrn_orient_matrix_UB_31      -0.0061414000
_diffrn_orient_matrix_UB_32      -0.0084120000
_diffrn_orient_matrix_UB_33      0.1807825000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3893
_reflns_number_total             5178
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.040
_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)+(0.0708P)²+0.5239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1502
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C4A-O4A
 1.2 with sigma of 0.02
 N1-H2
 0.87 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Mo1) = Uanis(Mo1A)
Uanis(C2) = Uanis(C2A)
Uanis(O2) = Uanis(O2A)
Uanis(O3) = Uanis(O3A)
Uanis(C3) = Uanis(C3A)
Uanis(O5) = Uanis(O5A)
Uanis(C5) = Uanis(C5A)
Uanis(O4) = Uanis(O4A)
Uanis(C4) = Uanis(C4A)
Uanis(O1) = Uanis(O1A)
Uanis(C1) = Uanis(C1A)
4. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(Mo1A)=Sof(O1A)=Sof(O2A)=
 Sof(O3A)=Sof(O4A)=Sof(O5A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(Mo1)=Sof(O1)=Sof(O2)=Sof(O3)=
 Sof(O4)=Sof(O5)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1 C 0.7610(12) 0.5326(4) 0.1833(15) 0.095(3) Uani 0.690(7) 1 d . U P A 1
C1A C 0.787(3) 0.5321(12) 0.130(5) 0.095(3) Uani 0.310(7) 1 d . U P A 2
C2 C 0.5334(11) 0.5567(4) 0.2514(14) 0.097(3) Uani 0.690(7) 1 d . U P A 1
C2A C 0.552(3) 0.5524(11) 0.190(3) 0.097(3) Uani 0.310(7) 1 d . U P A 2
C3 C 0.6685(10) 0.4878(3) 0.4295(15) 0.108(3) Uani 0.690(7) 1 d . U P A 1
C3A C 0.691(2) 0.4818(8) 0.343(3) 0.108(3) Uani 0.310(7) 1 d . U P A 2
C4 C 0.6492(15) 0.5691(4) 0.599(2) 0.108(4) Uani 0.690(7) 1 d . . P A 1
C4A C 0.643(4) 0.5527(10) 0.546(4) 0.108(4) Uani 0.310(7) 1 d D . P A 2
C5 C 0.8815(15) 0.5398(8) 0.522(4) 0.080(3) Uani 0.690(7) 1 d . . P A 1
C5A C 0.854(4) 0.539(2) 0.542(9) 0.080(3) Uani 0.310(7) 1 d . . P A 2
C6 C 0.8766(3) 0.67238(12) 0.5734(5) 0.0578(9) Uani 1 1 d . . . . .
C7 C 0.8847(4) 0.69804(15) 0.7049(5) 0.0706(11) Uani 1 1 d . . . . .
H7 H 0.8156 0.7008 0.7447 0.085 Uiso 1 1 calc R . . . .
C8 C 0.9866(5) 0.72156(19) 0.7910(6) 0.0865(14) Uani 1 1 d . . . . .
H8 H 0.9744 0.7387 0.8771 0.104 Uiso 1 1 calc R . . . .
C9 C 1.0970(5) 0.7223(2) 0.7644(6) 0.0891(15) Uani 1 1 d . . . . .
H9 H 1.1517 0.7398 0.8344 0.107 Uiso 1 1 calc R . . . .
C10 C 1.1420(4) 0.69967(18) 0.6428(6) 0.0836(13) Uani 1 1 d . . . . .
H10 H 1.2233 0.7036 0.6489 0.100 Uiso 1 1 calc R . . . .
C11 C 1.0868(4) 0.67382(15) 0.5215(6) 0.0708(11) Uani 1 1 d . . . . .
H11 H 1.1352 0.6629 0.4554 0.085 Uiso 1 1 calc R . . . .
C12 C 0.9623(3) 0.66009(12) 0.4771(5) 0.0557(8) Uani 1 1 d . . . . .
C13 C 0.9167(3) 0.63378(12) 0.3475(5) 0.0574(8) Uani 1 1 d . . . . .
C14 C 0.9809(4) 0.61381(13) 0.2319(5) 0.0649(9) Uani 1 1 d . . . . .
C15 C 1.0697(4) 0.58401(16) 0.2835(6) 0.0797(12) Uani 1 1 d . . . . .
H15 H 1.0919 0.5769 0.3951 0.096 Uiso 1 1 calc R . . . .
C16 C 1.1272(5) 0.56428(18) 0.1725(8) 0.0985(17) Uani 1 1 d . . . . .
H16 H 1.1852 0.5436 0.2097 0.118 Uiso 1 1 calc R . . . .
C17 C 1.0985(7) 0.5752(2) 0.0109(8) 0.111(2) Uani 1 1 d . . . . .
H17 H 1.1375 0.5622 -0.0627 0.133 Uiso 1 1 calc R . . . .
C18 C 1.0135(8) 0.6050(3) -0.0449(8) 0.137(3) Uani 1 1 d . . . . .
H18 H 0.9954 0.6128 -0.1560 0.165 Uiso 1 1 calc R . . . .
C19 C 0.9529(6) 0.6241(2) 0.0650(6) 0.104(2) Uani 1 1 d . . . . .
H19 H 0.8930 0.6439 0.0253 0.125 Uiso 1 1 calc R . . . .
C20 C 0.6715(3) 0.65446(12) 0.1820(5) 0.0586(9) Uani 1 1 d . . . . .
H20A H 0.6721 0.6411 0.0767 0.070 Uiso 1 1 calc R . . . .
H20B H 0.5895 0.6542 0.1946 0.070 Uiso 1 1 calc R . . . .
C21 C 0.7107(3) 0.70025(12) 0.1758(4) 0.0556(8) Uani 1 1 d . . . . .
H21A H 0.7938 0.7011 0.1676 0.067 Uiso 1 1 calc R . . . .
H21B H 0.7050 0.7146 0.2771 0.067 Uiso 1 1 calc R . . . .
C22 C 0.6328(3) 0.72309(11) 0.0283(4) 0.0511(8) Uani 1 1 d . . . . .
C23 C 0.4916(3) 0.78372(12) -0.0411(4) 0.0503(8) Uani 1 1 d . . . . .
C24 C 0.4175(3) 0.76865(14) -0.1846(5) 0.0599(9) Uani 1 1 d . . . . .
H24 H 0.4216 0.7403 -0.2148 0.072 Uiso 1 1 calc R . . . .
C25 C 0.3369(4) 0.79594(17) -0.2833(6) 0.0757(12) Uani 1 1 d . . . . .
H25 H 0.2887 0.7859 -0.3818 0.091 Uiso 1 1 calc R . . . .
C26 C 0.3269(4) 0.83714(18) -0.2393(7) 0.0848(14) Uani 1 1 d . . . . .
H26 H 0.2729 0.8552 -0.3077 0.102 Uiso 1 1 calc R . . . .
C27 C 0.3965(5) 0.85189(15) -0.0944(7) 0.0839(14) Uani 1 1 d . . . . .
H27 H 0.3873 0.8798 -0.0623 0.101 Uiso 1 1 calc R . . . .
C28 C 0.4806(4) 0.82595(13) 0.0059(6) 0.0669(10) Uani 1 1 d . . . . .
H28 H 0.5291 0.8365 0.1033 0.080 Uiso 1 1 calc R . . . .
Mo1 Mo 0.70478(17) 0.55008(7) 0.3910(4) 0.0792(5) Uani 0.690(7) 1 d . . P A 1
Mo1A Mo 0.7148(4) 0.54259(12) 0.3458(6) 0.0792(5) Uani 0.310(7) 1 d . . P A 2
N1 N 0.5762(3) 0.75769(10) 0.0665(3) 0.0503(6) Uani 1 1 d D . . . .
H2 H 0.595(3) 0.7652(12) 0.166(3) 0.050(10) Uiso 1 1 d D . . . .
O1 O 0.7862(15) 0.5233(8) 0.058(3) 0.152(5) Uani 0.690(7) 1 d . U P A 1
O1A O 0.829(4) 0.5247(19) 0.038(7) 0.152(5) Uani 0.310(7) 1 d . U P A 2
O2 O 0.4384(11) 0.5598(6) 0.1684(17) 0.143(4) Uani 0.690(7) 1 d . U P A 1
O2A O 0.462(3) 0.5565(14) 0.103(4) 0.143(4) Uani 0.310(7) 1 d . U P A 2
O3 O 0.6509(12) 0.4527(4) 0.4465(17) 0.176(5) Uani 0.690(7) 1 d . U P A 1
O3A O 0.678(3) 0.4459(9) 0.345(4) 0.176(5) Uani 0.310(7) 1 d . U P A 2
O4 O 0.6214(15) 0.5807(4) 0.7146(18) 0.150(4) Uani 0.690(7) 1 d . . P A 1
O4A O 0.617(4) 0.5582(9) 0.676(4) 0.150(4) Uani 0.310(7) 1 d D . P A 2
O5 O 0.970(3) 0.5359(14) 0.602(4) 0.105(5) Uani 0.690(7) 1 d . . P A 1
O5A O 0.956(8) 0.534(3) 0.637(9) 0.105(5) Uani 0.310(7) 1 d . . P A 2
O6 O 0.7674(2) 0.65352(9) 0.5114(3) 0.0634(7) Uani 1 1 d . . . . .
O7 O 0.6256(3) 0.70975(10) -0.1109(3) 0.0728(8) Uani 1 1 d . . . . .
P1 P 0.76302(9) 0.62229(3) 0.34721(13) 0.0592(3) 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
C1 Mo1 2.048(10) . ?
C1 O1 1.18(2) . ?
C1A Mo1A 2.16(4) . ?
C1A O1A 1.02(7) . ?
C2 Mo1 2.048(12) . ?
C2 O2 1.151(17) . ?
C2A Mo1A 2.03(3) . ?
C2A O2A 1.12(4) . ?
C3 Mo1 2.041(10) . ?
C3 O3 1.135(14) . ?
C3A Mo1A 1.93(2) . ?
C3A O3A 1.14(4) . ?
C4 Mo1 2.062(16) . ?
C4 O4 1.137(16) . ?
C4A Mo1A 2.04(3) . ?
C4A O4A 1.20(2) . ?
C5 Mo1 2.09(2) . ?
C5 O5 1.08(5) . ?
C5A Mo1A 2.01(7) . ?
C5A O5A 1.25(11) . ?
C6 C7 1.343(6) . ?
C6 C12 1.453(5) . ?
C6 O6 1.373(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.427(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.333(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.424(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.334(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.454(5) . ?
C12 C13 1.362(5) . ?
C13 C14 1.476(6) . ?
C13 P1 1.797(4) . ?
C14 C15 1.377(6) . ?
C14 C19 1.386(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.350(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.353(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(8) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.511(5) . ?
C20 P1 1.828(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.519(5) . ?
C22 N1 1.340(5) . ?
C22 O7 1.214(4) . ?
C23 C24 1.377(5) . ?
C23 C28 1.396(5) . ?
C23 N1 1.417(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.356(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(6) . ?
C28 H28 0.9300 . ?
Mo1 P1 2.4149(19) . ?
Mo1A P1 2.563(4) . ?
N1 H2 0.838(18) . ?
O6 P1 1.670(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 C1 Mo1 175.7(13) . . ?
O1A C1A Mo1A 173(5) . . ?
O2 C2 Mo1 177.5(10) . . ?
O2A C2A Mo1A 178(3) . . ?
O3 C3 Mo1 177.3(13) . . ?
O3A C3A Mo1A 179(3) . . ?
O4 C4 Mo1 177.6(13) . . ?
O4A C4A Mo1A 171(4) . . ?
O5 C5 Mo1 173(3) . . ?
O5A C5A Mo1A 165(6) . . ?
C7 C6 C12 132.6(4) . . ?
C7 C6 O6 116.7(4) . . ?
O6 C6 C12 110.7(3) . . ?
C6 C7 H7 116.1 . . ?
C6 C7 C8 127.8(4) . . ?
C8 C7 H7 116.1 . . ?
C7 C8 H8 115.7 . . ?
C9 C8 C7 128.6(5) . . ?
C9 C8 H8 115.7 . . ?
C8 C9 H9 115.8 . . ?
C8 C9 C10 128.4(5) . . ?
C10 C9 H9 115.8 . . ?
C9 C10 H10 114.7 . . ?
C11 C10 C9 130.7(5) . . ?
C11 C10 H10 114.7 . . ?
C10 C11 H11 115.1 . . ?
C10 C11 C12 129.7(4) . . ?
C12 C11 H11 115.1 . . ?
C6 C12 C11 122.0(4) . . ?
C13 C12 C6 114.2(3) . . ?
C13 C12 C11 123.8(4) . . ?
C12 C13 C14 127.8(4) . . ?
C12 C13 P1 108.7(3) . . ?
C14 C13 P1 123.2(3) . . ?
C15 C14 C13 122.0(4) . . ?
C15 C14 C19 117.0(4) . . ?
C19 C14 C13 121.0(4) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(6) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(6) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.0(5) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C21 C20 P1 115.3(3) . . ?
P1 C20 H20A 108.4 . . ?
P1 C20 H20B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 C22 110.6(3) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
N1 C22 C21 114.8(3) . . ?
O7 C22 C21 120.2(3) . . ?
O7 C22 N1 125.0(3) . . ?
C24 C23 C28 119.4(4) . . ?
C24 C23 N1 122.9(3) . . ?
C28 C23 N1 117.6(3) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.1(4) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 H28 120.5 . . ?
C27 C28 C23 119.1(4) . . ?
C27 C28 H28 120.5 . . ?
C1 Mo1 C4 178.7(5) . . ?
C1 Mo1 C5 86.6(8) . . ?
C1 Mo1 P1 88.5(4) . . ?
C2 Mo1 C1 89.9(5) . . ?
C2 Mo1 C4 90.2(6) . . ?
C2 Mo1 C5 175.9(8) . . ?
C2 Mo1 P1 94.7(4) . . ?
C3 Mo1 C1 89.4(5) . . ?
C3 Mo1 C2 89.0(5) . . ?
C3 Mo1 C4 91.9(4) . . ?
C3 Mo1 C5 88.8(7) . . ?
C3 Mo1 P1 175.8(3) . . ?
C4 Mo1 C5 93.4(8) . . ?
C4 Mo1 P1 90.2(3) . . ?
C5 Mo1 P1 87.4(6) . . ?
C1A Mo1A P1 91.7(10) . . ?
C2A Mo1A C1A 88.3(13) . . ?
C2A Mo1A C4A 90.6(15) . . ?
C2A Mo1A P1 91.2(10) . . ?
C3A Mo1A C1A 85.4(13) . . ?
C3A Mo1A C2A 92.0(12) . . ?
C3A Mo1A C4A 94.6(12) . . ?
C3A Mo1A C5A 92.3(19) . . ?
C3A Mo1A P1 175.6(8) . . ?
C4A Mo1A C1A 178.9(17) . . ?
C4A Mo1A P1 88.3(8) . . ?
C5A Mo1A C1A 106.1(17) . . ?
C5A Mo1A C2A 165.3(17) . . ?
C5A Mo1A C4A 75.0(19) . . ?
C5A Mo1A P1 85.4(17) . . ?
C22 N1 C23 128.1(3) . . ?
C22 N1 H2 115(3) . . ?
C23 N1 H2 117(3) . . ?
C6 O6 P1 114.4(2) . . ?
C13 P1 C20 106.44(18) . . ?
C13 P1 Mo1 119.54(14) . . ?
C13 P1 Mo1A 113.96(16) . . ?
C20 P1 Mo1 120.09(14) . . ?
C20 P1 Mo1A 116.78(17) . . ?
O6 P1 C13 92.02(16) . . ?
O6 P1 C20 101.07(17) . . ?
O6 P1 Mo1 112.72(14) . . ?
O6 P1 Mo1A 122.92(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H2 O7 0.838(18) 1.97(2) 2.799(4) 171(4) 4_576

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
C6 C7 C8 C9 -2.6(9) . . . . ?
C6 C12 C13 C14 -176.5(4) . . . . ?
C6 C12 C13 P1 -1.8(4) . . . . ?
C6 O6 P1 C13 -1.0(3) . . . . ?
C6 O6 P1 C20 -108.2(3) . . . . ?
C6 O6 P1 Mo1 122.3(2) . . . . ?
C6 O6 P1 Mo1A 119.4(3) . . . . ?
C7 C6 C12 C11 4.0(7) . . . . ?
C7 C6 C12 C13 -178.2(4) . . . . ?
C7 C6 O6 P1 179.6(3) . . . . ?
C7 C8 C9 C10 0.1(11) . . . . ?
C8 C9 C10 C11 3.1(11) . . . . ?
C9 C10 C11 C12 -1.0(10) . . . . ?
C10 C11 C12 C6 -3.4(7) . . . . ?
C10 C11 C12 C13 179.0(5) . . . . ?
C11 C12 C13 C14 1.3(6) . . . . ?
C11 C12 C13 P1 176.0(3) . . . . ?
C12 C6 C7 C8 -0.1(8) . . . . ?
C12 C6 O6 P1 0.2(4) . . . . ?
C12 C13 C14 C15 65.3(6) . . . . ?
C12 C13 C14 C19 -115.4(6) . . . . ?
C12 C13 P1 C20 103.8(3) . . . . ?
C12 C13 P1 Mo1 -116.1(3) . . . . ?
C12 C13 P1 Mo1A -126.0(3) . . . . ?
C12 C13 P1 O6 1.6(3) . . . . ?
C13 C14 C15 C16 177.9(5) . . . . ?
C13 C14 C19 C18 -179.8(7) . . . . ?
C14 C13 P1 C20 -81.2(3) . . . . ?
C14 C13 P1 Mo1 58.9(4) . . . . ?
C14 C13 P1 Mo1A 49.0(4) . . . . ?
C14 C13 P1 O6 176.6(3) . . . . ?
C14 C15 C16 C17 2.0(9) . . . . ?
C15 C14 C19 C18 -0.5(10) . . . . ?
C15 C16 C17 C18 -0.5(12) . . . . ?
C16 C17 C18 C19 -1.3(14) . . . . ?
C17 C18 C19 C14 1.8(13) . . . . ?
C19 C14 C15 C16 -1.4(8) . . . . ?
C20 C21 C22 N1 122.1(4) . . . . ?
C20 C21 C22 O7 -57.9(5) . . . . ?
C21 C20 P1 C13 -45.2(4) . . . . ?
C21 C20 P1 Mo1 174.9(3) . . . . ?
C21 C20 P1 Mo1A -173.7(3) . . . . ?
C21 C20 P1 O6 50.3(3) . . . . ?
C21 C22 N1 C23 -175.2(3) . . . . ?
C23 C24 C25 C26 -1.9(7) . . . . ?
C24 C23 C28 C27 -1.0(6) . . . . ?
C24 C23 N1 C22 28.3(6) . . . . ?
C24 C25 C26 C27 -0.7(8) . . . . ?
C25 C26 C27 C28 2.5(8) . . . . ?
C26 C27 C28 C23 -1.7(7) . . . . ?
C28 C23 C24 C25 2.7(6) . . . . ?
C28 C23 N1 C22 -154.5(4) . . . . ?
N1 C23 C24 C25 179.9(4) . . . . ?
N1 C23 C28 C27 -178.3(4) . . . . ?
O6 C6 C7 C8 -179.4(4) . . . . ?
O6 C6 C12 C11 -176.7(3) . . . . ?
O6 C6 C12 C13 1.1(4) . . . . ?
O7 C22 N1 C23 4.9(6) . . . . ?
P1 C13 C14 C15 -108.7(5) . . . . ?
P1 C13 C14 C19 70.6(6) . . . . ?
P1 C20 C21 C22 176.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.869
####################################################################### 
# 
# 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_202009188
_database_code_depnum_ccdc_archive 'CCDC 2122446'
loop_
_audit_author_name
_audit_author_address
cuimingyue
;zzu
China
;
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H20 Mo N O7 P), C H2 Cl2'
_chemical_formula_sum            'C57 H42 Cl2 Mo2 N2 O14 P2'
_chemical_formula_weight         1303.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30O2P1Mo1
_chemical_oxdiff_usercomment     r
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.1503(6)
_cell_length_b                   10.2283(7)
_cell_length_c                   17.1133(11)
_cell_angle_alpha                95.243(5)
_cell_angle_beta                 91.796(6)
_cell_angle_gamma                115.453(7)
_cell_volume                     1435.70(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4380
_cell_measurement_theta_min      4.8080
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.472
_exptl_absorpt_coefficient_mu    5.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         4.821
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00   4.00   1.00    1.00    --  -33.50 -19.00   0.00  110
  2  ω    -33.00  65.00   1.00    1.00    --   36.47 -77.00 -60.00   98
  3  ω    -32.00  55.00   1.00    1.00    --   36.47 -57.00   0.00   87
  4  ω      4.00  82.00   1.00    1.00    --   36.47-108.00-154.00   78
  5  ω      8.00 106.00   1.00    1.00    --   36.47  77.00  60.00   98
  6  ω     46.00  92.00   1.00    1.00    --   36.47  77.00-120.00   46
  7  ω     66.00  91.00   1.00    1.00    --   36.47 178.00  60.00   25
  8  ω    -28.00  49.00   1.00    1.00    --   36.47 -57.00 -90.00   77
  9  ω     63.00 106.00   1.00    1.00    --   36.47  37.00-180.00   43
 10  ω     60.00  89.00   1.00    1.00    --   36.47 178.00 -30.00   29
 11  ω     22.00  96.00   1.00    1.00    --   36.47  57.00 150.00   74
 12  ω     42.00  72.00   1.00    3.50    --  108.00 -30.00-150.00   30
 13  ω     40.00 127.00   1.00    3.50    --  108.00 -30.00  60.00   87
 14  ω    102.00 175.00   1.00    3.50    --  108.00 111.00 150.00   73
 15  ω     81.00 112.00   1.00    3.50    --  108.00-108.00-154.00   31
 16  ω    101.00 126.00   1.00    3.50    --  108.00 108.00 -57.00   25
 17  ω     38.00 102.00   1.00    3.50    --  108.00 -94.00 120.00   64
 18  ω    149.00 175.00   1.00    3.50    --  108.00  61.00-150.00   26
 19  ω     53.00 101.00   1.00    3.50    --  108.00-111.00  90.00   48
 20  ω     79.00 105.00   1.00    3.50    --  108.00 -77.00-120.00   26
 21  ω    145.00 171.00   1.00    3.50    --  108.00 108.00 -57.00   26
 22  ω     92.00 166.00   1.00    3.50    --  108.00  61.00-120.00   74
 23  ω     81.00 111.00   1.00    3.50    --  108.00-111.00 -90.00   30
 24  ω    118.00 148.00   1.00    3.50    --  108.00 111.00-180.00   30
 25  ω     63.00 112.00   1.00    3.50    --  108.00-111.00   0.00   49
 26  ω     93.00 119.00   1.00    3.50    --  108.00 -30.00-150.00   26
 27  ω     44.00 119.00   1.00    3.50    --  108.00 -45.00-120.00   75
 28  ω     40.00 124.00   1.00    3.50    --  108.00 -61.00 150.00   84
 29  ω    104.00 150.00   1.00    3.50    --  108.00  45.00 -60.00   46
 30  ω     89.00 144.00   1.00    3.50    --  108.00  61.00-150.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1309759000
_diffrn_orient_matrix_UB_12      -0.0483106000
_diffrn_orient_matrix_UB_13      0.0246138000
_diffrn_orient_matrix_UB_21      0.0106897000
_diffrn_orient_matrix_UB_22      0.0707662000
_diffrn_orient_matrix_UB_23      0.0847066000
_diffrn_orient_matrix_UB_31      -0.1330946000
_diffrn_orient_matrix_UB_32      -0.1444440000
_diffrn_orient_matrix_UB_33      0.0210176000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4270
_reflns_number_total             5120
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5120
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.043
_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)+(0.0464P)²+0.4195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C29
 1.85 with sigma of 0.02
3. Others
 Fixed Sof: C29(0.5) H29A(0.5) H29B(0.5)
4.a Riding coordinates:
 C29(H29A,H29B)
4.b Ternary CH refined with riding coordinates:
 C10(H10)
4.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
4.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.34463(4) 1.12275(4) 0.63076(2) 0.04703(12) Uani 1 1 d . . . . .
P1 P 0.26528(11) 1.02065(9) 0.75650(5) 0.0369(2) Uani 1 1 d . . . . .
O1 O 0.7015(4) 1.1495(5) 0.6627(2) 0.0873(11) Uani 1 1 d . . . . .
O2 O 0.2480(5) 0.8246(4) 0.5213(2) 0.0826(11) Uani 1 1 d . . . . .
O3 O 0.4574(6) 1.2828(6) 0.4794(3) 0.1175(18) Uani 1 1 d . . . . .
O4 O -0.0106(6) 1.0911(7) 0.5923(3) 0.1262(19) Uani 1 1 d . . . . .
O5 O 0.4511(9) 1.4308(5) 0.7293(4) 0.152(3) Uani 1 1 d . . . . .
O6 O -0.0078(5) 0.8151(3) 0.95515(18) 0.0667(9) Uani 1 1 d . . . . .
O7 O 0.4194(3) 1.0754(3) 0.82509(15) 0.0453(6) Uani 1 1 d . . . . .
N1 N 0.1015(3) 0.7837(3) 0.84421(16) 0.0358(6) Uani 1 1 d . . . . .
C1 C 0.5747(6) 1.1391(5) 0.6520(3) 0.0568(10) Uani 1 1 d . . . . .
C2 C 0.2807(6) 0.9280(5) 0.5618(2) 0.0548(10) Uani 1 1 d . . . . .
C3 C 0.4156(7) 1.2247(6) 0.5333(3) 0.0744(15) Uani 1 1 d . . . . .
C4 C 0.1180(7) 1.1045(6) 0.6067(3) 0.0708(14) Uani 1 1 d . . . . .
C5 C 0.4117(8) 1.3207(5) 0.6949(4) 0.0832(17) Uani 1 1 d . . . . .
C6 C 0.0657(5) 0.8681(4) 0.8994(2) 0.0414(8) Uani 1 1 d . . . . .
C7 C 0.1191(5) 1.0286(4) 0.8935(2) 0.0491(9) Uani 1 1 d . . . . .
H7A H 0.2254 1.0825 0.9215 0.059 Uiso 1 1 calc R . . . .
H7B H 0.0446 1.0582 0.9205 0.059 Uiso 1 1 calc R . . . .
C8 C 0.1286(5) 1.0738(4) 0.8110(2) 0.0472(9) Uani 1 1 d . . . . .
H8A H 0.1668 1.1786 0.8141 0.057 Uiso 1 1 calc R . . . .
H8B H 0.0212 1.0280 0.7835 0.057 Uiso 1 1 calc R . . . .
C9 C 0.1946(4) 0.8234(3) 0.77204(19) 0.0332(7) Uani 1 1 d . . . . .
C10 C 0.3637(4) 0.8238(4) 0.7892(2) 0.0379(7) Uani 1 1 d . . . . .
H10 H 0.3495 0.7464 0.8222 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4689(4) 0.9678(4) 0.8359(2) 0.0410(8) Uani 1 1 d . . . . .
C12 C 0.5997(5) 0.9916(5) 0.8821(2) 0.0551(10) Uani 1 1 d . . . . .
H12 H 0.6473 1.0762 0.9173 0.066 Uiso 1 1 calc R . . . .
C13 C 0.6685(5) 0.8890(6) 0.8787(3) 0.0664(13) Uani 1 1 d . . . . .
H13 H 0.7199 0.8829 0.9251 0.080 Uiso 1 1 calc R . . . .
C14 C 0.6657(6) 0.8009(6) 0.8148(3) 0.0684(13) Uani 1 1 d . . . . .
H14 H 0.7150 0.7393 0.8211 0.082 Uiso 1 1 calc R . . . .
C15 C 0.5936(5) 0.7928(5) 0.7376(3) 0.0570(10) Uani 1 1 d . . . . .
H15 H 0.6440 0.7728 0.6948 0.068 Uiso 1 1 calc R . . . .
C16 C 0.4613(5) 0.8116(4) 0.7221(2) 0.0450(8) Uani 1 1 d . . . . .
H16 H 0.4294 0.8170 0.6708 0.054 Uiso 1 1 calc R . . . .
C17 C 0.0913(4) 0.7191(4) 0.7017(2) 0.0375(7) Uani 1 1 d . . . . .
C18 C 0.1082(5) 0.5942(4) 0.6758(2) 0.0495(9) Uani 1 1 d . . . . .
H18 H 0.1915 0.5775 0.6985 0.059 Uiso 1 1 calc R . . . .
C19 C 0.0012(6) 0.4932(5) 0.6159(3) 0.0641(12) Uani 1 1 d . . . . .
H19 H 0.0130 0.4094 0.5992 0.077 Uiso 1 1 calc R . . . .
C20 C -0.1203(6) 0.5171(6) 0.5821(3) 0.0700(13) Uani 1 1 d . . . . .
H20 H -0.1907 0.4498 0.5419 0.084 Uiso 1 1 calc R . . . .
C21 C -0.1397(6) 0.6396(6) 0.6067(3) 0.0656(12) Uani 1 1 d . . . . .
H21 H -0.2228 0.6555 0.5833 0.079 Uiso 1 1 calc R . . . .
C22 C -0.0341(5) 0.7405(4) 0.6672(2) 0.0476(9) Uani 1 1 d . . . . .
H22 H -0.0484 0.8228 0.6843 0.057 Uiso 1 1 calc R . . . .
C23 C 0.0501(4) 0.6338(4) 0.8603(2) 0.0387(7) Uani 1 1 d . . . . .
C24 C 0.1474(5) 0.6008(5) 0.9109(2) 0.0520(10) Uani 1 1 d . . . . .
H24 H 0.2440 0.6743 0.9350 0.062 Uiso 1 1 calc R . . . .
C25 C 0.0999(6) 0.4583(6) 0.9255(3) 0.0711(14) Uani 1 1 d . . . . .
H25 H 0.1650 0.4363 0.9597 0.085 Uiso 1 1 calc R . . . .
C26 C -0.0407(7) 0.3496(5) 0.8905(3) 0.0715(14) Uani 1 1 d . . . . .
H26 H -0.0694 0.2535 0.8992 0.086 Uiso 1 1 calc R . . . .
C27 C -0.1413(6) 0.3829(5) 0.8415(3) 0.0662(12) Uani 1 1 d . . . . .
H27 H -0.2391 0.3093 0.8189 0.079 Uiso 1 1 calc R . . . .
C28 C -0.0962(5) 0.5255(4) 0.8265(2) 0.0507(9) Uani 1 1 d . . . . .
H28 H -0.1635 0.5481 0.7941 0.061 Uiso 1 1 calc R . . . .
Cl1 Cl 0.5089(3) 0.6245(2) 0.04926(15) 0.1353(8) Uani 1 1 d D . . . .
C29 C 0.4492(15) 0.4452(12) 0.0464(7) 0.092(4) Uani 0.5 1 d D . P . .
H29A H 0.3466 0.4108 0.0369 0.07(3) Uiso 0.5 1 d R . P . .
H29B H 0.5115 0.4302 0.0827 0.07(3) Uiso 0.5 1 d R . 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 P1 2.4708(9) . ?
Mo1 C1 2.056(5) . ?
Mo1 C2 2.056(4) . ?
Mo1 C3 2.023(5) . ?
Mo1 C4 2.026(5) . ?
Mo1 C5 2.041(5) . ?
P1 O7 1.666(3) . ?
P1 C8 1.815(4) . ?
P1 C9 1.883(3) . ?
O1 C1 1.126(6) . ?
O2 C2 1.127(5) . ?
O3 C3 1.131(6) . ?
O4 C4 1.140(7) . ?
O5 C5 1.123(7) . ?
O6 C6 1.216(5) . ?
O7 C11 1.383(4) . ?
N1 C6 1.363(4) . ?
N1 C9 1.509(4) . ?
N1 C23 1.453(4) . ?
C6 C7 1.513(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.519(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.564(5) . ?
C9 C17 1.519(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.500(5) . ?
C10 C16 1.505(5) . ?
C11 C12 1.332(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.435(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.438(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.328(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(5) . ?
C17 C22 1.383(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.398(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(5) . ?
C23 C28 1.383(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(6) . ?
C28 H28 0.9300 . ?
Cl1 C29 1.670(11) . ?
Cl1 C29 1.844(13) 2_665 ?
C29 Cl1 1.844(13) 2_665 ?
C29 H29A 0.8533 . ?
C29 H29B 0.8969 . ?

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
C1 Mo1 P1 90.63(12) . . ?
C2 Mo1 P1 97.10(12) . . ?
C2 Mo1 C1 89.76(18) . . ?
C3 Mo1 P1 174.73(18) . . ?
C3 Mo1 C1 89.45(19) . . ?
C3 Mo1 C2 88.2(2) . . ?
C3 Mo1 C4 89.5(2) . . ?
C3 Mo1 C5 89.3(2) . . ?
C4 Mo1 P1 90.55(15) . . ?
C4 Mo1 C1 178.4(2) . . ?
C4 Mo1 C2 89.0(2) . . ?
C4 Mo1 C5 91.0(3) . . ?
C5 Mo1 P1 85.47(16) . . ?
C5 Mo1 C1 90.1(2) . . ?
C5 Mo1 C2 177.4(2) . . ?
O7 P1 Mo1 113.75(10) . . ?
O7 P1 C8 99.40(17) . . ?
O7 P1 C9 92.50(14) . . ?
C8 P1 Mo1 117.11(13) . . ?
C8 P1 C9 103.28(16) . . ?
C9 P1 Mo1 125.48(11) . . ?
C11 O7 P1 112.5(2) . . ?
C6 N1 C9 130.3(3) . . ?
C6 N1 C23 114.6(3) . . ?
C23 N1 C9 115.1(3) . . ?
O1 C1 Mo1 178.9(4) . . ?
O2 C2 Mo1 177.0(4) . . ?
O3 C3 Mo1 179.0(6) . . ?
O4 C4 Mo1 178.5(6) . . ?
O5 C5 Mo1 178.6(7) . . ?
O6 C6 N1 120.0(3) . . ?
O6 C6 C7 119.0(3) . . ?
N1 C6 C7 121.0(3) . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
C6 C7 C8 116.4(3) . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
C7 C8 P1 110.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 P1 113.1(2) . . ?
N1 C9 C10 107.9(3) . . ?
N1 C9 C17 108.4(3) . . ?
C10 C9 P1 99.0(2) . . ?
C17 C9 P1 113.0(2) . . ?
C17 C9 C10 115.3(3) . . ?
C9 C10 H10 108.4 . . ?
C11 C10 C9 106.4(3) . . ?
C11 C10 H10 108.4 . . ?
C11 C10 C16 104.8(3) . . ?
C16 C10 C9 119.9(3) . . ?
C16 C10 H10 108.4 . . ?
O7 C11 C10 113.6(3) . . ?
C12 C11 O7 122.8(4) . . ?
C12 C11 C10 123.6(4) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 116.9 . . ?
C14 C13 C12 126.1(4) . . ?
C14 C13 H13 116.9 . . ?
C13 C14 H14 116.9 . . ?
C13 C14 C15 126.1(4) . . ?
C15 C14 H14 116.9 . . ?
C14 C15 H15 117.2 . . ?
C16 C15 C14 125.5(4) . . ?
C16 C15 H15 117.2 . . ?
C10 C16 H16 120.7 . . ?
C15 C16 C10 118.7(4) . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C9 121.9(3) . . ?
C22 C17 C9 119.4(3) . . ?
C22 C17 C18 118.4(3) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.7(4) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 N1 119.4(3) . . ?
C28 C23 N1 120.3(3) . . ?
C28 C23 C24 120.2(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.3(4) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C29 Cl1 C29 70.9(6) . 2_665 ?
Cl1 C29 Cl1 109.1(6) . 2_665 ?
Cl1 C29 H29A 102.5 . . ?
Cl1 C29 H29A 96.7 2_665 . ?
Cl1 C29 H29B 108.2 . . ?
Cl1 C29 H29B 105.8 2_665 . ?
H29A C29 H29B 132.7 . . ?

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
Mo1 P1 O7 C11 -105.2(2) . . . . ?
Mo1 P1 C8 C7 -168.3(2) . . . . ?
Mo1 P1 C9 N1 -160.07(17) . . . . ?
Mo1 P1 C9 C10 86.0(2) . . . . ?
Mo1 P1 C9 C17 -36.4(3) . . . . ?
P1 O7 C11 C10 -5.3(4) . . . . ?
P1 O7 C11 C12 173.4(3) . . . . ?
P1 C9 C10 C11 36.8(3) . . . . ?
P1 C9 C10 C16 -81.7(3) . . . . ?
P1 C9 C17 C18 138.9(3) . . . . ?
P1 C9 C17 C22 -47.7(4) . . . . ?
O6 C6 C7 C8 -149.5(4) . . . . ?
O7 P1 C8 C7 -45.4(3) . . . . ?
O7 P1 C9 N1 78.2(2) . . . . ?
O7 P1 C9 C10 -35.8(2) . . . . ?
O7 P1 C9 C17 -158.2(2) . . . . ?
O7 C11 C12 C13 -165.9(4) . . . . ?
N1 C6 C7 C8 31.7(5) . . . . ?
N1 C9 C10 C11 -81.1(3) . . . . ?
N1 C9 C10 C16 160.3(3) . . . . ?
N1 C9 C17 C18 -94.9(4) . . . . ?
N1 C9 C17 C22 78.5(4) . . . . ?
N1 C23 C24 C25 -179.1(4) . . . . ?
N1 C23 C28 C27 178.8(4) . . . . ?
C6 N1 C9 P1 -1.9(5) . . . . ?
C6 N1 C9 C10 106.6(4) . . . . ?
C6 N1 C9 C17 -128.0(4) . . . . ?
C6 N1 C23 C24 -82.8(4) . . . . ?
C6 N1 C23 C28 95.9(4) . . . . ?
C6 C7 C8 P1 -57.6(4) . . . . ?
C8 P1 O7 C11 129.5(2) . . . . ?
C8 P1 C9 N1 -22.1(3) . . . . ?
C8 P1 C9 C10 -136.0(2) . . . . ?
C8 P1 C9 C17 101.5(3) . . . . ?
C9 P1 O7 C11 25.6(2) . . . . ?
C9 P1 C8 C7 49.5(3) . . . . ?
C9 N1 C6 O6 -177.9(4) . . . . ?
C9 N1 C6 C7 0.9(6) . . . . ?
C9 N1 C23 C24 93.7(4) . . . . ?
C9 N1 C23 C28 -87.6(4) . . . . ?
C9 C10 C11 O7 -23.5(4) . . . . ?
C9 C10 C11 C12 157.8(4) . . . . ?
C9 C10 C16 C15 -171.2(4) . . . . ?
C9 C17 C18 C19 173.8(4) . . . . ?
C9 C17 C22 C21 -174.6(4) . . . . ?
C10 C9 C17 C18 26.1(5) . . . . ?
C10 C9 C17 C22 -160.5(3) . . . . ?
C10 C11 C12 C13 12.6(6) . . . . ?
C11 C10 C16 C15 69.5(4) . . . . ?
C11 C12 C13 C14 30.6(8) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C13 C14 C15 C16 -33.8(8) . . . . ?
C14 C15 C16 C10 -8.2(7) . . . . ?
C16 C10 C11 O7 104.5(3) . . . . ?
C16 C10 C11 C12 -74.2(4) . . . . ?
C17 C9 C10 C11 157.6(3) . . . . ?
C17 C9 C10 C16 39.1(4) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C17 C22 C21 -1.0(6) . . . . ?
C18 C19 C20 C21 -0.5(8) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C20 C21 C22 C17 0.9(7) . . . . ?
C22 C17 C18 C19 0.3(6) . . . . ?
C23 N1 C6 O6 -2.0(5) . . . . ?
C23 N1 C6 C7 176.7(3) . . . . ?
C23 N1 C9 P1 -177.7(2) . . . . ?
C23 N1 C9 C10 -69.2(4) . . . . ?
C23 N1 C9 C17 56.2(4) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
C24 C23 C28 C27 -2.5(6) . . . . ?
C24 C25 C26 C27 -2.4(8) . . . . ?
C25 C26 C27 C28 2.0(8) . . . . ?
C26 C27 C28 C23 0.4(7) . . . . ?
C28 C23 C24 C25 2.1(6) . . . . ?
C29 Cl1 C29 Cl1 -0.001(1) 2_665 . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.847
