# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_2
_database_code_depnum_ccdc_archive 'CCDC 2123058'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki TANABE'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C61 H66 B F27 Mo N2 O3 P2 S'
_chemical_formula_moiety         'C61 H66 B F27 Mo N2 O3 P2 S'
_chemical_formula_weight         1588.92
_chemical_melting_point          ?
_chemical_absolute_configuration ad
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   19.6528(4)
_cell_length_b                   18.6233(3)
_cell_length_c                   19.0075(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.4900(18)
_cell_angle_gamma                90.0000
_cell_volume                     6924.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13247
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      31.33
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3224.00
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            22733
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_theta_max         30.977
_diffrn_reflns_theta_min         1.795
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13444
_reflns_number_gt                12337
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.783
_reflns_Friedel_fraction_full    0.994

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1626
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13444
_refine_ls_number_parameters     890
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1242P)²+5.4329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.78
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.00000

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.58523(2) 0.07222(2) 0.41034(2) 0.02694(13) Uani 1 1 d . . . . .
S1 S 0.51218(10) 0.06247(11) 0.58219(10) 0.0444(4) Uani 1 1 d . . . . .
P1 P 0.46489(9) 0.05498(10) 0.34322(9) 0.0359(4) Uani 1 1 d . . . . .
P2 P 0.69631(8) 0.03120(10) 0.47980(9) 0.0354(4) Uani 1 1 d . . . . .
F1 F 0.4517(3) 0.1873(3) 0.5699(3) 0.0577(11) Uani 1 1 d . . . . .
F2 F 0.5556(3) 0.1946(4) 0.6147(3) 0.0815(18) Uani 1 1 d . . . . .
F3 F 0.4777(4) 0.1526(4) 0.6764(3) 0.101(2) Uani 1 1 d . . . . .
F4 F 0.6765(7) 0.2857(4) 0.7109(3) 0.145(5) Uani 1 1 d . . . . .
F5 F 0.7570(3) 0.2188(5) 0.7598(4) 0.109(3) Uani 1 1 d . . . . .
F6 F 0.6559(3) 0.1922(3) 0.7598(3) 0.0687(16) Uani 1 1 d . . . . .
F7 F 0.8305(3) 0.2436(3) 1.0069(4) 0.0737(17) Uani 1 1 d . . . . .
F8 F 0.7903(2) 0.3278(3) 1.0663(3) 0.0547(12) Uani 1 1 d . . . . .
F9 F 0.7406(3) 0.2246(3) 1.0592(3) 0.086(2) Uani 1 1 d . . . . .
F10 F 0.7829(3) 0.5471(4) 1.0668(4) 0.0544(15) Uiso 0.75 1 d . . P . .
F11A F 0.7441(6) 0.6056(7) 1.1429(6) 0.103(3) Uiso 0.75 1 d . . P . .
F11B F 0.7351(7) 0.6622(9) 1.0766(8) 0.131(4) Uiso 0.75 1 d . . P . .
F12 F 0.7573(6) 0.6283(7) 0.9972(7) 0.108(3) Uiso 0.75 1 d . . P . .
F13 F 0.5094(3) 0.6032(4) 1.1811(3) 0.0760(18) Uani 1 1 d . . . . .
F14 F 0.4451(3) 0.5222(4) 1.1283(3) 0.0647(14) Uani 1 1 d . . . . .
F15 F 0.4506(3) 0.6276(4) 1.0830(3) 0.0735(17) Uani 1 1 d . . . . .
F16 F 0.6954(4) 0.6365(4) 0.7423(3) 0.098(3) Uani 1 1 d . . . . .
F17 F 0.6399(3) 0.6060(4) 0.6447(3) 0.0675(15) Uani 1 1 d . . . . .
F18 F 0.7059(3) 0.5324(4) 0.7025(3) 0.0748(18) Uani 1 1 d . . . . .
F19 F 0.4049(3) 0.6476(3) 0.8302(3) 0.0687(14) Uani 1 1 d . . . . .
F20 F 0.3690(3) 0.5625(3) 0.7649(3) 0.0617(13) Uani 1 1 d . . . . .
F21 F 0.4098(3) 0.6522(3) 0.7162(3) 0.0741(17) Uani 1 1 d . . . . .
F22 F 0.4808(4) 0.1849(3) 1.0519(3) 0.082(2) Uani 1 1 d . . . . .
F23 F 0.4576(5) 0.2844(3) 1.1040(3) 0.100(3) Uani 1 1 d . . . . .
F24 F 0.3826(5) 0.2241(6) 1.0586(6) 0.137(4) Uani 1 1 d . . . . .
F25 F 0.3835(4) 0.2264(5) 0.7679(5) 0.137(4) Uani 1 1 d . . . . .
F26 F 0.3562(5) 0.3378(5) 0.7517(4) 0.116(3) Uani 1 1 d . . . . .
F27 F 0.3029(3) 0.2741(5) 0.8111(5) 0.107(3) Uani 1 1 d . . . . .
O1 O 0.5394(2) 0.0739(2) 0.5129(2) 0.0334(10) Uani 1 1 d . . . . .
O2 O 0.4459(3) 0.0329(4) 0.5779(3) 0.0632(17) Uani 1 1 d . . . . .
O3 O 0.5612(3) 0.0312(4) 0.6345(3) 0.0565(15) Uani 1 1 d . . . . .
O4 O 0.5922(3) 0.1880(2) 0.4296(3) 0.0528(15) Uani 1 1 d . . . . .
N1 N 0.5743(2) -0.0427(2) 0.4096(3) 0.0259(9) Uani 1 1 d . . . . .
N2 N 0.6202(3) 0.0771(3) 0.3309(3) 0.0360(12) Uani 1 1 d . . . . .
C1 C 0.4949(3) -0.0275(4) 0.3018(4) 0.0385(14) Uani 1 1 d . . . . .
H1A H 0.454979 -0.054585 0.279785 0.046 Uiso 1 1 calc R U . . .
H1B H 0.523903 -0.014301 0.264015 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5346(3) -0.0741(3) 0.3545(4) 0.0302(12) Uani 1 1 d . . . . .
C3 C 0.5313(3) -0.1490(3) 0.3484(4) 0.0400(14) Uani 1 1 d . . . . .
H3 H 0.507252 -0.170898 0.308235 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5630(4) -0.1901(3) 0.4012(5) 0.0477(19) Uani 1 1 d . . . . .
H4 H 0.558841 -0.240859 0.399149 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6006(3) -0.1590(3) 0.4567(4) 0.0380(14) Uani 1 1 d . . . . .
H5 H 0.622139 -0.188001 0.493448 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6078(3) -0.0840(3) 0.4598(4) 0.0330(13) Uani 1 1 d . . . . .
C7 C 0.6548(3) -0.0484(4) 0.5157(3) 0.0348(13) Uani 1 1 d . . . . .
H7A H 0.690255 -0.083012 0.534435 0.042 Uiso 1 1 calc R U . . .
H7B H 0.628577 -0.033471 0.555189 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4348(5) 0.1147(5) 0.2650(4) 0.057(2) Uani 1 1 d . . . . .
C9 C 0.3850(5) 0.1721(5) 0.2884(6) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.343278 0.148762 0.301459 0.081 Uiso 1 1 calc R U . . .
H9B H 0.373267 0.205695 0.249431 0.081 Uiso 1 1 calc R U . . .
H9C H 0.406695 0.198404 0.329249 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4003(6) 0.0735(6) 0.2022(5) 0.075(3) Uani 1 1 d . . . . .
H10A H 0.384795 0.107283 0.164511 0.090 Uiso 1 1 calc R U . . .
H10B H 0.360880 0.047076 0.216946 0.090 Uiso 1 1 calc R U . . .
H10C H 0.432868 0.039575 0.184756 0.090 Uiso 1 1 calc R U . . .
C11 C 0.4976(6) 0.1522(6) 0.2401(5) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.482898 0.187255 0.203322 0.087 Uiso 1 1 calc R U . . .
H11B H 0.527368 0.116390 0.220875 0.087 Uiso 1 1 calc R U . . .
H11C H 0.522684 0.176790 0.280105 0.087 Uiso 1 1 calc R U . . .
C12 C 0.3893(3) 0.0228(4) 0.3888(4) 0.0464(17) Uani 1 1 d . . . . .
C13 C 0.3264(5) -0.0009(6) 0.3394(6) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.301022 0.041667 0.321439 0.086 Uiso 1 1 calc R U . . .
H13B H 0.296791 -0.031018 0.365720 0.086 Uiso 1 1 calc R U . . .
H13C H 0.341502 -0.028227 0.299689 0.086 Uiso 1 1 calc R U . . .
C14 C 0.4115(4) -0.0433(4) 0.4343(5) 0.0486(17) Uani 1 1 d . . . . .
H14A H 0.381279 -0.048626 0.472138 0.058 Uiso 1 1 calc R U . . .
H14B H 0.458673 -0.036844 0.455080 0.058 Uiso 1 1 calc R U . . .
H14C H 0.408577 -0.086456 0.404655 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3671(5) 0.0828(5) 0.4382(5) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.334941 0.063053 0.469570 0.065 Uiso 1 1 calc R U . . .
H15B H 0.344889 0.121594 0.409775 0.065 Uiso 1 1 calc R U . . .
H15C H 0.407370 0.101657 0.466670 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7617(3) -0.0082(4) 0.4240(4) 0.0425(15) Uani 1 1 d . . . . .
C17 C 0.7274(4) -0.0597(4) 0.3697(4) 0.0419(15) Uani 1 1 d . . . . .
H17A H 0.759577 -0.072503 0.335405 0.050 Uiso 1 1 calc R U . . .
H17B H 0.687088 -0.036623 0.345167 0.050 Uiso 1 1 calc R U . . .
H17C H 0.713498 -0.103170 0.393590 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8183(4) -0.0524(5) 0.4682(5) 0.0549(19) Uani 1 1 d . . . . .
H18A H 0.847542 -0.076162 0.436325 0.066 Uiso 1 1 calc R U . . .
H18B H 0.796839 -0.088614 0.496246 0.066 Uiso 1 1 calc R U . . .
H18C H 0.846123 -0.020038 0.499924 0.066 Uiso 1 1 calc R U . . .
C19 C 0.7963(4) 0.0536(4) 0.3863(5) 0.0466(17) Uani 1 1 d . . . . .
H19A H 0.762734 0.091612 0.373967 0.056 Uiso 1 1 calc R U . . .
H19B H 0.813784 0.035315 0.343162 0.056 Uiso 1 1 calc R U . . .
H19C H 0.834165 0.073085 0.417836 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7415(4) 0.0746(5) 0.5615(5) 0.057(2) Uani 1 1 d . . . . .
C21 C 0.8029(5) 0.1199(7) 0.5443(6) 0.076(3) Uani 1 1 d . . . . .
H21A H 0.824285 0.141928 0.587763 0.091 Uiso 1 1 calc R U . . .
H21B H 0.787492 0.157583 0.510506 0.091 Uiso 1 1 calc R U . . .
H21C H 0.836248 0.089111 0.523684 0.091 Uiso 1 1 calc R U . . .
C22 C 0.7634(5) 0.0195(8) 0.6196(5) 0.078(3) Uani 1 1 d . . . . .
H22A H 0.771762 0.044164 0.665159 0.093 Uiso 1 1 calc R U . . .
H22B H 0.805411 -0.004584 0.608420 0.093 Uiso 1 1 calc R U . . .
H22C H 0.727104 -0.016158 0.622230 0.093 Uiso 1 1 calc R U . . .
C23 C 0.6899(5) 0.1276(7) 0.5893(5) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.673780 0.161141 0.551600 0.094 Uiso 1 1 calc R U . . .
H23B H 0.712202 0.154517 0.629447 0.094 Uiso 1 1 calc R U . . .
H23C H 0.650953 0.100885 0.604581 0.094 Uiso 1 1 calc R U . . .
C24 C 0.6505(5) 0.0815(5) 0.2646(5) 0.058(2) Uani 1 1 d . . . . .
H24A H 0.630900 0.044135 0.232481 0.070 Uiso 1 1 calc R U . . .
H24B H 0.700006 0.074482 0.273170 0.070 Uiso 1 1 calc R U . . .
H24C H 0.641050 0.128803 0.243376 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4978(5) 0.1555(6) 0.6123(4) 0.062(2) Uani 1 1 d . . . . .
C26 C 0.6516(6) 0.2303(5) 0.4143(7) 0.074(3) Uani 1 1 d . . . . .
H26A H 0.671363 0.211102 0.372175 0.089 Uiso 1 1 calc R U . . .
H26B H 0.687126 0.229068 0.454893 0.089 Uiso 1 1 calc R U . . .
C27 C 0.6272(9) 0.3037(8) 0.4013(11) 0.113(5) Uani 1 1 d . . . . .
H27A H 0.618792 0.313343 0.349991 0.135 Uiso 1 1 calc R U . . .
H27B H 0.660788 0.339024 0.422578 0.135 Uiso 1 1 calc R U . . .
C28 C 0.5634(9) 0.3073(5) 0.4352(12) 0.129(7) Uani 1 1 d . . . . .
H28A H 0.572708 0.322975 0.484942 0.155 Uiso 1 1 calc R U . . .
H28B H 0.531572 0.342012 0.410107 0.155 Uiso 1 1 calc R U . . .
C29 C 0.5339(6) 0.2363(4) 0.4321(7) 0.072(3) Uani 1 1 d . . . . .
H29A H 0.501351 0.230680 0.389383 0.087 Uiso 1 1 calc R U . . .
H29B H 0.509597 0.226709 0.474430 0.087 Uiso 1 1 calc R U . . .
C30 C 0.6374(3) 0.3747(3) 0.9049(3) 0.0238(10) Uani 1 1 d . . . . .
C31 C 0.6449(3) 0.3408(3) 0.8398(3) 0.0280(11) Uani 1 1 d . . . . .
H31 H 0.616445 0.354918 0.798925 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6933(3) 0.2873(3) 0.8343(3) 0.0318(12) Uani 1 1 d . . . . .
C33 C 0.7364(3) 0.2651(3) 0.8931(4) 0.0337(13) Uani 1 1 d . . . . .
H33 H 0.769596 0.228633 0.889022 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7292(3) 0.2982(3) 0.9580(3) 0.0308(12) Uani 1 1 d . . . . .
C35 C 0.6805(3) 0.3515(3) 0.9630(3) 0.0278(11) Uani 1 1 d . . . . .
H35 H 0.676425 0.372991 1.007711 0.033 Uiso 1 1 calc R U . . .
C36 C 0.6967(4) 0.2476(4) 0.7640(4) 0.0422(15) Uani 1 1 d . . . . .
C37 C 0.7734(4) 0.2747(4) 1.0229(5) 0.0503(19) Uani 1 1 d . . . . .
C38 C 0.5862(3) 0.4836(3) 0.9796(3) 0.0247(10) Uani 1 1 d . . . . .
C39 C 0.6511(3) 0.5144(4) 0.9974(4) 0.0382(15) Uani 1 1 d . . . . .
H39 H 0.687743 0.501164 0.970959 0.046 Uiso 1 1 calc R U . . .
C40 C 0.6632(4) 0.5631(4) 1.0522(6) 0.058(3) Uani 1 1 d . . . . .
C41 C 0.6116(4) 0.5832(4) 1.0931(5) 0.053(2) Uani 1 1 d . . . . .
H41 H 0.620474 0.615781 1.131299 0.064 Uiso 1 1 calc R U . . .
C42 C 0.5466(4) 0.5545(4) 1.0770(4) 0.0413(16) Uani 1 1 d . . . . .
C43 C 0.5346(3) 0.5045(3) 1.0214(3) 0.0268(11) Uani 1 1 d . . . . .
H43 H 0.490176 0.484408 1.011927 0.032 Uiso 1 1 calc R U . . .
C44 C 0.7361(7) 0.5946(8) 1.0654(7) 0.088(4) Uiso 1 1 d . . . . .
C45 C 0.4885(5) 0.5763(5) 1.1172(4) 0.050(2) Uani 1 1 d . . . . .
C46 C 0.5615(3) 0.4867(3) 0.8440(3) 0.0233(10) Uani 1 1 d . . . . .
C47 C 0.6135(3) 0.5081(3) 0.8028(3) 0.0262(11) Uani 1 1 d . . . . .
H47 H 0.657180 0.486165 0.810456 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6024(4) 0.5610(4) 0.7509(3) 0.0344(14) Uani 1 1 d . . . . .
C49 C 0.5388(4) 0.5953(4) 0.7400(4) 0.0390(14) Uani 1 1 d . . . . .
H49 H 0.531591 0.632575 0.705969 0.047 Uiso 1 1 calc R U . . .
C50 C 0.4872(4) 0.5743(3) 0.7793(4) 0.0349(14) Uani 1 1 d . . . . .
C51 C 0.4994(3) 0.5220(3) 0.8321(3) 0.0286(11) Uani 1 1 d . . . . .
H51 H 0.463899 0.510401 0.860750 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6591(4) 0.5851(5) 0.7103(4) 0.0487(18) Uani 1 1 d . . . . .
C53 C 0.4188(4) 0.6096(4) 0.7729(4) 0.0465(16) Uani 1 1 d . . . . .
C54 C 0.5077(3) 0.3769(3) 0.9163(3) 0.0231(10) Uani 1 1 d . . . . .
C55 C 0.4992(3) 0.3397(3) 0.9787(3) 0.0289(11) Uani 1 1 d . . . . .
H55 H 0.528155 0.351072 1.020124 0.035 Uiso 1 1 calc R U . . .
C56 C 0.4497(4) 0.2867(3) 0.9826(4) 0.0387(15) Uani 1 1 d . . . . .
C57 C 0.4053(4) 0.2686(3) 0.9226(4) 0.0403(15) Uani 1 1 d . . . . .
H57 H 0.371347 0.232561 0.924817 0.048 Uiso 1 1 calc R U . . .
C58 C 0.4126(3) 0.3046(3) 0.8614(4) 0.0379(14) Uani 1 1 d . . . . .
C59 C 0.4624(3) 0.3564(3) 0.8571(3) 0.0267(11) Uani 1 1 d . . . . .
H59 H 0.466330 0.379138 0.812950 0.032 Uiso 1 1 calc R U . . .
C60 C 0.4465(5) 0.2455(4) 1.0494(4) 0.0485(19) Uani 1 1 d . . . . .
C61 C 0.3660(4) 0.2846(5) 0.7968(5) 0.055(2) Uani 1 1 d . . . . .
B1 B 0.5732(3) 0.4306(3) 0.9110(4) 0.0217(11) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.721(6) . ?
Mo1 N1 2.151(4) . ?
Mo1 O4 2.189(4) . ?
Mo1 O1 2.223(4) . ?
Mo1 P2 2.5575(18) . ?
Mo1 P1 2.5974(17) . ?
S1 O2 1.409(7) . ?
S1 O3 1.439(6) . ?
S1 O1 1.485(5) . ?
S1 C25 1.854(10) . ?
P1 C1 1.849(6) . ?
P1 C12 1.888(8) . ?
P1 C8 1.904(8) . ?
P2 C7 1.854(7) . ?
P2 C16 1.892(7) . ?
P2 C20 1.895(8) . ?
F1 C25 1.298(10) . ?
F2 C25 1.346(13) . ?
F3 C25 1.318(10) . ?
F4 C36 1.266(10) . ?
F5 C36 1.310(9) . ?
F6 C36 1.303(9) . ?
F7 C37 1.324(10) . ?
F8 C37 1.310(9) . ?
F9 C37 1.360(9) . ?
F10 C44 1.273(16) . ?
F11A C44 1.482(18) . ?
F11A F11B 1.640(19) . ?
F11B C44 1.28(2) . ?
F11B F12 1.73(2) . ?
F12 C44 1.532(19) . ?
F13 C45 1.341(9) . ?
F14 C45 1.349(12) . ?
F15 C45 1.340(10) . ?
F16 C52 1.308(10) . ?
F17 C52 1.325(10) . ?
F18 C52 1.362(12) . ?
F19 C53 1.347(10) . ?
F20 C53 1.312(10) . ?
F21 C53 1.336(8) . ?
F22 C60 1.314(9) . ?
F23 C60 1.267(10) . ?
F24 C60 1.343(12) . ?
F25 C61 1.278(10) . ?
F26 C61 1.313(12) . ?
F27 C61 1.309(11) . ?
O4 C29 1.461(11) . ?
O4 C26 1.461(11) . ?
N1 C6 1.347(8) . ?
N1 C2 1.376(9) . ?
N2 C24 1.445(11) . ?
C1 C2 1.488(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.402(8) . ?
C3 C4 1.364(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.523(14) . ?
C8 C11 1.532(15) . ?
C8 C9 1.544(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.543(11) . ?
C12 C14 1.543(12) . ?
C12 C15 1.550(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.518(11) . ?
C16 C19 1.546(10) . ?
C16 C18 1.563(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.533(13) . ?
C20 C22 1.538(16) . ?
C20 C23 1.545(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.462(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.46(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.443(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.394(8) . ?
C30 C31 1.410(8) . ?
C30 B1 1.648(7) . ?
C31 C32 1.388(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.399(10) . ?
C32 C36 1.535(9) . ?
C33 C34 1.399(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(8) . ?
C34 C37 1.503(9) . ?
C35 H35 0.9500 . ?
C38 C43 1.401(8) . ?
C38 C39 1.410(9) . ?
C38 B1 1.635(8) . ?
C39 C40 1.385(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(14) . ?
C40 C44 1.546(17) . ?
C41 C42 1.392(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.412(9) . ?
C42 C45 1.490(11) . ?
C43 H43 0.9500 . ?
C46 C51 1.385(8) . ?
C46 C47 1.403(8) . ?
C46 B1 1.646(8) . ?
C47 C48 1.396(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(11) . ?
C48 C52 1.486(10) . ?
C49 C50 1.373(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.404(8) . ?
C50 C53 1.491(10) . ?
C51 H51 0.9500 . ?
C54 C55 1.398(8) . ?
C54 C59 1.419(8) . ?
C54 B1 1.641(7) . ?
C55 C56 1.392(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.409(11) . ?
C56 C60 1.490(10) . ?
C57 C58 1.362(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(8) . ?
C58 C61 1.506(10) . ?
C59 H59 0.9500 . ?

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
N2 Mo1 N1 95.4(2) . . ?
N2 Mo1 O4 94.1(2) . . ?
N1 Mo1 O4 170.3(2) . . ?
N2 Mo1 O1 176.2(2) . . ?
N1 Mo1 O1 88.36(18) . . ?
O4 Mo1 O1 82.13(18) . . ?
N2 Mo1 P2 94.3(2) . . ?
N1 Mo1 P2 77.64(14) . . ?
O4 Mo1 P2 99.85(17) . . ?
O1 Mo1 P2 87.08(13) . . ?
N2 Mo1 P1 89.8(2) . . ?
N1 Mo1 P1 77.77(14) . . ?
O4 Mo1 P1 104.09(17) . . ?
O1 Mo1 P1 90.36(13) . . ?
P2 Mo1 P1 155.33(6) . . ?
O2 S1 O3 115.9(4) . . ?
O2 S1 O1 114.5(3) . . ?
O3 S1 O1 113.4(3) . . ?
O2 S1 C25 102.5(4) . . ?
O3 S1 C25 106.0(4) . . ?
O1 S1 C25 102.6(4) . . ?
C1 P1 C12 103.2(3) . . ?
C1 P1 C8 103.9(4) . . ?
C12 P1 C8 110.1(4) . . ?
C1 P1 Mo1 90.0(2) . . ?
C12 P1 Mo1 122.2(2) . . ?
C8 P1 Mo1 120.8(3) . . ?
C7 P2 C16 104.1(3) . . ?
C7 P2 C20 103.2(4) . . ?
C16 P2 C20 109.5(4) . . ?
C7 P2 Mo1 92.57(19) . . ?
C16 P2 Mo1 114.8(2) . . ?
C20 P2 Mo1 127.3(3) . . ?
C44 F11A F11B 48.0(8) . . ?
C44 F11B F11A 59.5(10) . . ?
C44 F11B F12 59.0(10) . . ?
F11A F11B F12 114.8(11) . . ?
C44 F12 F11B 45.6(8) . . ?
S1 O1 Mo1 170.6(3) . . ?
C29 O4 C26 108.6(6) . . ?
C29 O4 Mo1 125.1(6) . . ?
C26 O4 Mo1 122.4(5) . . ?
C6 N1 C2 120.0(5) . . ?
C6 N1 Mo1 121.5(5) . . ?
C2 N1 Mo1 118.5(4) . . ?
C24 N2 Mo1 179.2(7) . . ?
C2 C1 P1 111.4(4) . . ?
C2 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 120.3(6) . . ?
N1 C2 C1 119.2(5) . . ?
C3 C2 C1 120.5(6) . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 119.9(6) . . ?
N1 C6 C7 118.5(5) . . ?
C5 C6 C7 121.5(6) . . ?
C6 C7 P2 110.9(4) . . ?
C6 C7 H7A 109.5 . . ?
P2 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
P2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C11 107.4(9) . . ?
C10 C8 C9 109.1(8) . . ?
C11 C8 C9 109.0(8) . . ?
C10 C8 P1 113.5(6) . . ?
C11 C8 P1 107.9(6) . . ?
C9 C8 P1 109.8(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 106.3(7) . . ?
C13 C12 C15 108.6(6) . . ?
C14 C12 C15 108.4(7) . . ?
C13 C12 P1 115.5(7) . . ?
C14 C12 P1 108.6(4) . . ?
C15 C12 P1 109.2(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 110.0(6) . . ?
C17 C16 C18 106.3(6) . . ?
C19 C16 C18 108.7(6) . . ?
C17 C16 P2 110.1(4) . . ?
C19 C16 P2 108.8(5) . . ?
C18 C16 P2 112.9(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.4(8) . . ?
C21 C20 C23 106.1(9) . . ?
C22 C20 C23 109.2(9) . . ?
C21 C20 P2 112.2(6) . . ?
C22 C20 P2 112.4(7) . . ?
C23 C20 P2 106.3(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F1 C25 F3 109.8(7) . . ?
F1 C25 F2 108.2(9) . . ?
F3 C25 F2 108.5(8) . . ?
F1 C25 S1 110.6(6) . . ?
F3 C25 S1 108.4(8) . . ?
F2 C25 S1 111.3(6) . . ?
O4 C26 C27 106.4(10) . . ?
O4 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
O4 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 C28 104.4(11) . . ?
C26 C27 H27A 110.9 . . ?
C28 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C28 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C29 C28 C27 107.4(13) . . ?
C29 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C28 C29 O4 104.6(11) . . ?
C28 C29 H29A 110.8 . . ?
O4 C29 H29A 110.8 . . ?
C28 C29 H29B 110.8 . . ?
O4 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C35 C30 C31 116.7(5) . . ?
C35 C30 B1 123.5(5) . . ?
C31 C30 B1 119.4(5) . . ?
C32 C31 C30 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 121.2(6) . . ?
C31 C32 C36 120.0(6) . . ?
C33 C32 C36 118.7(6) . . ?
C34 C33 C32 118.1(5) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C35 C34 C33 120.2(5) . . ?
C35 C34 C37 120.0(6) . . ?
C33 C34 C37 119.7(6) . . ?
C34 C35 C30 122.6(6) . . ?
C34 C35 H35 118.7 . . ?
C30 C35 H35 118.7 . . ?
F4 C36 F6 104.6(9) . . ?
F4 C36 F5 113.4(8) . . ?
F6 C36 F5 103.1(7) . . ?
F4 C36 C32 112.8(6) . . ?
F6 C36 C32 110.9(6) . . ?
F5 C36 C32 111.4(7) . . ?
F8 C37 F7 107.8(6) . . ?
F8 C37 F9 107.6(8) . . ?
F7 C37 F9 105.6(7) . . ?
F8 C37 C34 112.8(6) . . ?
F7 C37 C34 112.0(8) . . ?
F9 C37 C34 110.6(5) . . ?
C43 C38 C39 116.0(5) . . ?
C43 C38 B1 123.6(5) . . ?
C39 C38 B1 120.3(5) . . ?
C40 C39 C38 122.3(7) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 121.0(7) . . ?
C39 C40 C44 117.4(9) . . ?
C41 C40 C44 121.6(8) . . ?
C40 C41 C42 118.6(6) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C41 C42 C43 120.1(7) . . ?
C41 C42 C45 121.0(7) . . ?
C43 C42 C45 118.9(7) . . ?
C38 C43 C42 121.9(6) . . ?
C38 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
F10 C44 F11B 134.7(14) . . ?
F10 C44 F11A 93.9(10) . . ?
F11B C44 F11A 72.5(11) . . ?
F10 C44 F12 92.8(10) . . ?
F11B C44 F12 75.4(11) . . ?
F11A C44 F12 140.6(13) . . ?
F10 C44 C40 113.4(12) . . ?
F11B C44 C40 111.8(12) . . ?
F11A C44 C40 102.8(10) . . ?
F12 C44 C40 109.8(11) . . ?
F15 C45 F13 106.4(6) . . ?
F15 C45 F14 106.1(7) . . ?
F13 C45 F14 106.3(8) . . ?
F15 C45 C42 111.3(7) . . ?
F13 C45 C42 112.5(7) . . ?
F14 C45 C42 113.8(6) . . ?
C51 C46 C47 116.8(5) . . ?
C51 C46 B1 118.9(5) . . ?
C47 C46 B1 123.8(5) . . ?
C48 C47 C46 121.5(6) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 120.2(6) . . ?
C47 C48 C52 120.5(7) . . ?
C49 C48 C52 119.2(6) . . ?
C50 C49 C48 119.0(6) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 120.1(6) . . ?
C49 C50 C53 122.6(6) . . ?
C51 C50 C53 117.1(6) . . ?
C46 C51 C50 122.3(6) . . ?
C46 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
F16 C52 F17 108.5(7) . . ?
F16 C52 F18 103.5(8) . . ?
F17 C52 F18 104.2(7) . . ?
F16 C52 C48 112.4(7) . . ?
F17 C52 C48 114.7(7) . . ?
F18 C52 C48 112.7(7) . . ?
F20 C53 F21 105.3(6) . . ?
F20 C53 F19 103.7(7) . . ?
F21 C53 F19 108.7(7) . . ?
F20 C53 C50 111.8(6) . . ?
F21 C53 C50 112.0(6) . . ?
F19 C53 C50 114.6(6) . . ?
C55 C54 C59 115.0(5) . . ?
C55 C54 B1 120.8(5) . . ?
C59 C54 B1 123.6(5) . . ?
C56 C55 C54 122.5(6) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C55 C56 C57 120.6(6) . . ?
C55 C56 C60 119.8(7) . . ?
C57 C56 C60 119.5(6) . . ?
C58 C57 C56 117.7(6) . . ?
C58 C57 H57 121.1 . . ?
C56 C57 H57 121.1 . . ?
C57 C58 C59 121.8(6) . . ?
C57 C58 C61 117.9(7) . . ?
C59 C58 C61 120.2(7) . . ?
C58 C59 C54 122.4(6) . . ?
C58 C59 H59 118.8 . . ?
C54 C59 H59 118.8 . . ?
F23 C60 F22 114.4(9) . . ?
F23 C60 F24 98.8(8) . . ?
F22 C60 F24 102.9(7) . . ?
F23 C60 C56 112.7(6) . . ?
F22 C60 C56 114.1(6) . . ?
F24 C60 C56 112.4(8) . . ?
F25 C61 F27 105.1(8) . . ?
F25 C61 F26 112.8(10) . . ?
F27 C61 F26 99.5(8) . . ?
F25 C61 C58 113.2(7) . . ?
F27 C61 C58 112.5(8) . . ?
F26 C61 C58 112.7(7) . . ?
C38 B1 C54 112.5(5) . . ?
C38 B1 C46 103.6(4) . . ?
C54 B1 C46 112.4(4) . . ?
C38 B1 C30 112.1(4) . . ?
C54 B1 C30 103.2(4) . . ?
C46 B1 C30 113.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C44 F11A F11B F12 -21.7(10) . . . . ?
F11A F11B F12 C44 21.8(10) . . . . ?
C12 P1 C1 C2 -77.8(5) . . . . ?
C8 P1 C1 C2 167.2(5) . . . . ?
Mo1 P1 C1 C2 45.4(5) . . . . ?
C6 N1 C2 C3 -2.9(8) . . . . ?
Mo1 N1 C2 C3 174.0(5) . . . . ?
C6 N1 C2 C1 176.6(6) . . . . ?
Mo1 N1 C2 C1 -6.5(7) . . . . ?
P1 C1 C2 N1 -33.7(7) . . . . ?
P1 C1 C2 C3 145.7(5) . . . . ?
N1 C2 C3 C4 5.7(9) . . . . ?
C1 C2 C3 C4 -173.8(6) . . . . ?
C2 C3 C4 C5 -3.8(10) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C2 N1 C6 C5 -1.7(8) . . . . ?
Mo1 N1 C6 C5 -178.6(4) . . . . ?
C2 N1 C6 C7 175.2(5) . . . . ?
Mo1 N1 C6 C7 -1.6(7) . . . . ?
C4 C5 C6 N1 3.6(9) . . . . ?
C4 C5 C6 C7 -173.3(6) . . . . ?
N1 C6 C7 P2 -33.5(7) . . . . ?
C5 C6 C7 P2 143.4(5) . . . . ?
C16 P2 C7 C6 -73.9(5) . . . . ?
C20 P2 C7 C6 171.7(5) . . . . ?
Mo1 P2 C7 C6 42.4(4) . . . . ?
C1 P1 C12 C13 -68.3(7) . . . . ?
C8 P1 C12 C13 42.2(7) . . . . ?
Mo1 P1 C12 C13 -166.8(5) . . . . ?
C1 P1 C12 C14 51.0(6) . . . . ?
C8 P1 C12 C14 161.4(5) . . . . ?
Mo1 P1 C12 C14 -47.5(6) . . . . ?
C1 P1 C12 C15 169.0(6) . . . . ?
C8 P1 C12 C15 -80.5(6) . . . . ?
Mo1 P1 C12 C15 70.5(6) . . . . ?
C7 P2 C16 C17 55.1(6) . . . . ?
C20 P2 C16 C17 164.8(6) . . . . ?
Mo1 P2 C16 C17 -44.5(6) . . . . ?
C7 P2 C16 C19 175.7(5) . . . . ?
C20 P2 C16 C19 -74.5(6) . . . . ?
Mo1 P2 C16 C19 76.1(5) . . . . ?
C7 P2 C16 C18 -63.5(6) . . . . ?
C20 P2 C16 C18 46.2(7) . . . . ?
Mo1 P2 C16 C18 -163.1(5) . . . . ?
C7 P2 C20 C21 154.8(8) . . . . ?
C16 P2 C20 C21 44.4(9) . . . . ?
Mo1 P2 C20 C21 -101.6(8) . . . . ?
C7 P2 C20 C22 29.7(7) . . . . ?
C16 P2 C20 C22 -80.6(7) . . . . ?
Mo1 P2 C20 C22 133.4(6) . . . . ?
C7 P2 C20 C23 -89.7(7) . . . . ?
C16 P2 C20 C23 160.0(7) . . . . ?
Mo1 P2 C20 C23 14.0(9) . . . . ?
O2 S1 C25 F1 -55.2(8) . . . . ?
O3 S1 C25 F1 -177.1(6) . . . . ?
O1 S1 C25 F1 63.8(7) . . . . ?
O2 S1 C25 F3 65.3(7) . . . . ?
O3 S1 C25 F3 -56.6(8) . . . . ?
O1 S1 C25 F3 -175.8(7) . . . . ?
O2 S1 C25 F2 -175.5(6) . . . . ?
O3 S1 C25 F2 62.6(7) . . . . ?
O1 S1 C25 F2 -56.6(7) . . . . ?
C29 O4 C26 C27 -4.9(14) . . . . ?
Mo1 O4 C26 C27 153.9(10) . . . . ?
O4 C26 C27 C28 20.9(17) . . . . ?
C26 C27 C28 C29 -30.0(19) . . . . ?
C27 C28 C29 O4 26.9(17) . . . . ?
C26 O4 C29 C28 -13.4(14) . . . . ?
Mo1 O4 C29 C28 -171.4(10) . . . . ?
C35 C30 C31 C32 -0.2(8) . . . . ?
B1 C30 C31 C32 -172.5(5) . . . . ?
C30 C31 C32 C33 -0.2(9) . . . . ?
C30 C31 C32 C36 175.4(5) . . . . ?
C31 C32 C33 C34 0.4(9) . . . . ?
C36 C32 C33 C34 -175.3(5) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C32 C33 C34 C37 178.6(6) . . . . ?
C33 C34 C35 C30 -0.3(9) . . . . ?
C37 C34 C35 C30 -179.0(6) . . . . ?
C31 C30 C35 C34 0.5(8) . . . . ?
B1 C30 C35 C34 172.4(5) . . . . ?
C31 C32 C36 F4 28.7(11) . . . . ?
C33 C32 C36 F4 -155.5(9) . . . . ?
C31 C32 C36 F6 -88.1(8) . . . . ?
C33 C32 C36 F6 87.6(8) . . . . ?
C31 C32 C36 F5 157.6(7) . . . . ?
C33 C32 C36 F5 -26.6(9) . . . . ?
C35 C34 C37 F8 -36.4(9) . . . . ?
C33 C34 C37 F8 144.9(7) . . . . ?
C35 C34 C37 F7 -158.3(6) . . . . ?
C33 C34 C37 F7 23.0(8) . . . . ?
C35 C34 C37 F9 84.2(8) . . . . ?
C33 C34 C37 F9 -94.6(9) . . . . ?
C43 C38 C39 C40 -0.9(10) . . . . ?
B1 C38 C39 C40 175.7(7) . . . . ?
C38 C39 C40 C41 1.1(14) . . . . ?
C38 C39 C40 C44 -178.5(9) . . . . ?
C39 C40 C41 C42 -1.5(15) . . . . ?
C44 C40 C41 C42 178.1(10) . . . . ?
C40 C41 C42 C43 1.8(13) . . . . ?
C40 C41 C42 C45 -177.4(9) . . . . ?
C39 C38 C43 C42 1.2(9) . . . . ?
B1 C38 C43 C42 -175.2(6) . . . . ?
C41 C42 C43 C38 -1.7(11) . . . . ?
C45 C42 C43 C38 177.5(6) . . . . ?
F11A F11B C44 F10 -77.8(18) . . . . ?
F12 F11B C44 F10 79.1(18) . . . . ?
F12 F11B C44 F11A 156.9(10) . . . . ?
F11A F11B C44 F12 -156.9(10) . . . . ?
F11A F11B C44 C40 97.2(12) . . . . ?
F12 F11B C44 C40 -105.9(12) . . . . ?
F11B F11A C44 F10 135.9(14) . . . . ?
F11B F11A C44 F12 36.7(17) . . . . ?
F11B F11A C44 C40 -109.1(13) . . . . ?
F11B F12 C44 F10 -135.6(14) . . . . ?
F11B F12 C44 F11A -36.1(17) . . . . ?
F11B F12 C44 C40 108.2(13) . . . . ?
C39 C40 C44 F10 -47.5(15) . . . . ?
C41 C40 C44 F10 132.9(11) . . . . ?
C39 C40 C44 F11B 136.4(12) . . . . ?
C41 C40 C44 F11B -43.2(17) . . . . ?
C39 C40 C44 F11A -147.6(10) . . . . ?
C41 C40 C44 F11A 32.8(15) . . . . ?
C39 C40 C44 F12 54.7(14) . . . . ?
C41 C40 C44 F12 -124.9(12) . . . . ?
C41 C42 C45 F15 97.3(9) . . . . ?
C43 C42 C45 F15 -82.0(9) . . . . ?
C41 C42 C45 F13 -21.9(12) . . . . ?
C43 C42 C45 F13 158.8(7) . . . . ?
C41 C42 C45 F14 -142.8(8) . . . . ?
C43 C42 C45 F14 37.9(10) . . . . ?
C51 C46 C47 C48 -1.9(8) . . . . ?
B1 C46 C47 C48 -173.8(5) . . . . ?
C46 C47 C48 C49 1.6(10) . . . . ?
C46 C47 C48 C52 177.2(6) . . . . ?
C47 C48 C49 C50 -2.4(10) . . . . ?
C52 C48 C49 C50 -178.0(7) . . . . ?
C48 C49 C50 C51 3.5(10) . . . . ?
C48 C49 C50 C53 177.8(7) . . . . ?
C47 C46 C51 C50 3.1(9) . . . . ?
B1 C46 C51 C50 175.3(5) . . . . ?
C49 C50 C51 C46 -4.0(10) . . . . ?
C53 C50 C51 C46 -178.6(6) . . . . ?
C47 C48 C52 F16 -86.5(10) . . . . ?
C49 C48 C52 F16 89.1(10) . . . . ?
C47 C48 C52 F17 149.0(8) . . . . ?
C49 C48 C52 F17 -35.4(11) . . . . ?
C47 C48 C52 F18 30.0(10) . . . . ?
C49 C48 C52 F18 -154.4(7) . . . . ?
C49 C50 C53 F20 130.6(7) . . . . ?
C51 C50 C53 F20 -54.8(9) . . . . ?
C49 C50 C53 F21 12.7(11) . . . . ?
C51 C50 C53 F21 -172.8(7) . . . . ?
C49 C50 C53 F19 -111.7(8) . . . . ?
C51 C50 C53 F19 62.8(9) . . . . ?
C59 C54 C55 C56 -0.1(9) . . . . ?
B1 C54 C55 C56 -171.3(5) . . . . ?
C54 C55 C56 C57 -0.6(10) . . . . ?
C54 C55 C56 C60 175.7(6) . . . . ?
C55 C56 C57 C58 0.1(9) . . . . ?
C60 C56 C57 C58 -176.2(6) . . . . ?
C56 C57 C58 C59 1.0(9) . . . . ?
C56 C57 C58 C61 179.0(6) . . . . ?
C57 C58 C59 C54 -1.7(9) . . . . ?
C61 C58 C59 C54 -179.6(6) . . . . ?
C55 C54 C59 C58 1.2(8) . . . . ?
B1 C54 C59 C58 172.2(5) . . . . ?
C55 C56 C60 F23 39.2(11) . . . . ?
C57 C56 C60 F23 -144.6(8) . . . . ?
C55 C56 C60 F22 -93.6(9) . . . . ?
C57 C56 C60 F22 82.7(10) . . . . ?
C55 C56 C60 F24 149.8(8) . . . . ?
C57 C56 C60 F24 -33.9(10) . . . . ?
C57 C58 C61 F25 -77.2(12) . . . . ?
C59 C58 C61 F25 100.7(11) . . . . ?
C57 C58 C61 F27 41.7(10) . . . . ?
C59 C58 C61 F27 -140.3(8) . . . . ?
C57 C58 C61 F26 153.3(8) . . . . ?
C59 C58 C61 F26 -28.8(11) . . . . ?
C43 C38 B1 C54 -26.1(7) . . . . ?
C39 C38 B1 C54 157.5(5) . . . . ?
C43 C38 B1 C46 95.5(6) . . . . ?
C39 C38 B1 C46 -80.8(6) . . . . ?
C43 C38 B1 C30 -141.9(5) . . . . ?
C39 C38 B1 C30 41.8(7) . . . . ?
C55 C54 B1 C38 -45.9(7) . . . . ?
C59 C54 B1 C38 143.7(5) . . . . ?
C55 C54 B1 C46 -162.3(5) . . . . ?
C59 C54 B1 C46 27.2(7) . . . . ?
C55 C54 B1 C30 75.1(6) . . . . ?
C59 C54 B1 C30 -95.3(6) . . . . ?
C51 C46 B1 C38 -76.2(6) . . . . ?
C47 C46 B1 C38 95.5(6) . . . . ?
C51 C46 B1 C54 45.5(7) . . . . ?
C47 C46 B1 C54 -142.9(5) . . . . ?
C51 C46 B1 C30 162.0(5) . . . . ?
C47 C46 B1 C30 -26.3(7) . . . . ?
C35 C30 B1 C38 27.1(7) . . . . ?
C31 C30 B1 C38 -161.1(5) . . . . ?
C35 C30 B1 C54 -94.1(6) . . . . ?
C31 C30 B1 C54 77.6(6) . . . . ?
C35 C30 B1 C46 144.0(5) . . . . ?
C31 C30 B1 C46 -44.2(6) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2123063'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki TANABE'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H43 I Mo N2 O P2'
_chemical_formula_moiety         'C24 H43 I Mo N2 O P2'
_chemical_formula_weight         660.41
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.8268(6)
_cell_length_b                   15.8794(5)
_cell_length_c                   12.0854(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.863(4)
_cell_angle_gamma                90.0000
_cell_volume                     2935.68(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10169
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      30.53
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.037
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336.00
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_T_max  0.942

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            25593
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_theta_max         31.426
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7934
_reflns_number_gt                5690
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1255
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7934
_refine_ls_number_parameters     292
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0527P)²+1.8678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.53
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.37750(2) 0.79423(2) 0.71497(3) 0.03726(10) Uani 1 1 d . . . . .
Mo1 Mo 0.22408(3) 1.03045(2) 0.21991(3) 0.03153(11) Uani 1 1 d . . . . .
P1 P 0.30804(8) 1.07387(7) 0.08128(10) 0.0318(2) Uani 1 1 d . . . . .
P2 P 0.18406(7) 0.92190(7) 0.34691(10) 0.0300(2) Uani 1 1 d . . . . .
O1 O 0.0385(3) 1.0788(2) 0.0789(4) 0.0556(10) Uani 1 1 d . . . . .
N1 N 0.3540(2) 0.9700(2) 0.2941(3) 0.0293(7) Uani 1 1 d . . . . .
N2 N 0.2310(3) 1.1160(2) 0.2969(4) 0.0432(9) Uani 1 1 d . . . . .
C1 C 0.4177(3) 1.0692(3) 0.1785(4) 0.0393(10) Uani 1 1 d . . . . .
H1A H 0.460483 1.057360 0.133456 0.047 Uiso 1 1 calc R U . . .
H1B H 0.432138 1.124848 0.215388 0.047 Uiso 1 1 calc R U . . .
C2 C 0.4264(3) 1.0030(3) 0.2701(4) 0.0321(9) Uani 1 1 d . . . . .
C3 C 0.5093(3) 0.9790(3) 0.3294(4) 0.0353(10) Uani 1 1 d . . . . .
H3 H 0.559073 1.003385 0.311666 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5194(3) 0.9189(3) 0.4152(4) 0.0360(10) Uani 1 1 d . . . . .
H4 H 0.576137 0.902859 0.458124 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4465(3) 0.8829(3) 0.4374(4) 0.0340(9) Uani 1 1 d . . . . .
H5 H 0.452528 0.840825 0.494802 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3646(3) 0.9083(2) 0.3756(4) 0.0286(8) Uani 1 1 d . . . . .
C7 C 0.2858(3) 0.8624(3) 0.3914(4) 0.0301(9) Uani 1 1 d . . . . .
H7A H 0.295764 0.847381 0.473207 0.036 Uiso 1 1 calc R U . . .
H7B H 0.279345 0.809268 0.347099 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2995(3) 1.1837(3) 0.0250(5) 0.0444(12) Uani 1 1 d . . . . .
C9 C 0.2893(5) 1.2425(3) 0.1194(6) 0.0625(17) Uani 1 1 d . . . . .
H9A H 0.338384 1.234510 0.186915 0.075 Uiso 1 1 calc R U . . .
H9B H 0.234353 1.230019 0.139298 0.075 Uiso 1 1 calc R U . . .
H9C H 0.288556 1.300905 0.093063 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3798(4) 1.2117(3) -0.0145(5) 0.0508(13) Uani 1 1 d . . . . .
H10A H 0.431800 1.209353 0.050280 0.061 Uiso 1 1 calc R U . . .
H10B H 0.371255 1.269561 -0.043566 0.061 Uiso 1 1 calc R U . . .
H10C H 0.387773 1.174197 -0.075395 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2180(4) 1.1890(4) -0.0765(6) 0.0613(16) Uani 1 1 d . . . . .
H11A H 0.206721 1.247899 -0.099591 0.074 Uiso 1 1 calc R U . . .
H11B H 0.167536 1.165963 -0.053726 0.074 Uiso 1 1 calc R U . . .
H11C H 0.227883 1.156332 -0.140878 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3075(3) 0.9931(3) -0.0319(4) 0.0407(11) Uani 1 1 d . . . . .
C13 C 0.3615(4) 1.0160(3) -0.1149(4) 0.0467(12) Uani 1 1 d . . . . .
H13A H 0.335411 1.064970 -0.160361 0.056 Uiso 1 1 calc R U . . .
H13B H 0.362499 0.968268 -0.165916 0.056 Uiso 1 1 calc R U . . .
H13C H 0.421301 1.029553 -0.071929 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2127(4) 0.9752(3) -0.0992(5) 0.0503(13) Uani 1 1 d . . . . .
H14A H 0.178749 0.956835 -0.046276 0.060 Uiso 1 1 calc R U . . .
H14B H 0.212247 0.930812 -0.155720 0.060 Uiso 1 1 calc R U . . .
H14C H 0.186770 1.026587 -0.138618 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3442(4) 0.9112(3) 0.0293(5) 0.0504(13) Uani 1 1 d . . . . .
H15A H 0.405066 0.919977 0.072241 0.060 Uiso 1 1 calc R U . . .
H15B H 0.341546 0.866507 -0.027419 0.060 Uiso 1 1 calc R U . . .
H15C H 0.309388 0.894771 0.082189 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1642(3) 0.9668(3) 0.4811(4) 0.0330(9) Uani 1 1 d . . . . .
C17 C 0.2501(3) 1.0063(3) 0.5486(4) 0.0367(10) Uani 1 1 d . . . . .
H17A H 0.239778 1.039245 0.612482 0.044 Uiso 1 1 calc R U . . .
H17B H 0.272983 1.043303 0.498177 0.044 Uiso 1 1 calc R U . . .
H17C H 0.292694 0.961749 0.578487 0.044 Uiso 1 1 calc R U . . .
C18 C 0.0953(3) 1.0363(3) 0.4504(4) 0.0379(10) Uani 1 1 d . . . . .
H18A H 0.084024 1.059046 0.520618 0.045 Uiso 1 1 calc R U . . .
H18B H 0.041095 1.012981 0.401704 0.045 Uiso 1 1 calc R U . . .
H18C H 0.116650 1.081350 0.409223 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1364(3) 0.9001(3) 0.5569(4) 0.0394(10) Uani 1 1 d . . . . .
H19A H 0.181149 0.856004 0.575916 0.047 Uiso 1 1 calc R U . . .
H19B H 0.080601 0.875179 0.515639 0.047 Uiso 1 1 calc R U . . .
H19C H 0.129916 0.926582 0.627476 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1023(3) 0.8405(3) 0.2773(4) 0.0355(10) Uani 1 1 d . . . . .
C21 C 0.1201(3) 0.8257(3) 0.1587(4) 0.0399(11) Uani 1 1 d . . . . .
H21A H 0.078663 0.783989 0.116148 0.048 Uiso 1 1 calc R U . . .
H21B H 0.179899 0.805009 0.168919 0.048 Uiso 1 1 calc R U . . .
H21C H 0.112852 0.878821 0.115953 0.048 Uiso 1 1 calc R U . . .
C22 C 0.0091(3) 0.8743(3) 0.2590(4) 0.0431(11) Uani 1 1 d . . . . .
H22A H -0.004895 0.879715 0.333119 0.052 Uiso 1 1 calc R U . . .
H22B H -0.032160 0.835254 0.210246 0.052 Uiso 1 1 calc R U . . .
H22C H 0.004596 0.929608 0.221884 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1124(3) 0.7559(3) 0.3420(5) 0.0424(11) Uani 1 1 d . . . . .
H23A H 0.100108 0.764058 0.416774 0.051 Uiso 1 1 calc R U . . .
H23B H 0.172267 0.735060 0.353032 0.051 Uiso 1 1 calc R U . . .
H23C H 0.071215 0.714832 0.297460 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0974(4) 1.0617(3) 0.1214(5) 0.0450(12) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.634(4) . ?
Mo1 C24 2.111(7) . ?
Mo1 N1 2.237(4) . ?
Mo1 P1 2.4880(12) . ?
Mo1 P2 2.4953(12) . ?
P1 C1 1.830(5) . ?
P1 C8 1.865(5) . ?
P1 C12 1.873(5) . ?
P2 C7 1.826(4) . ?
P2 C20 1.869(5) . ?
P2 C16 1.871(5) . ?
O1 C24 0.981(6) . ?
N1 C2 1.357(5) . ?
N1 C6 1.368(5) . ?
C1 C2 1.508(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.377(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.498(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.514(8) . ?
C8 C10 1.534(7) . ?
C8 C11 1.536(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.519(7) . ?
C12 C15 1.535(7) . ?
C12 C14 1.539(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.528(6) . ?
C16 C17 1.530(6) . ?
C16 C19 1.536(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.533(6) . ?
C20 C23 1.543(6) . ?
C20 C21 1.547(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
N2 Mo1 C24 92.3(2) . . ?
N2 Mo1 N1 102.00(18) . . ?
C24 Mo1 N1 165.63(17) . . ?
N2 Mo1 P1 100.61(15) . . ?
C24 Mo1 P1 98.55(14) . . ?
N1 Mo1 P1 78.14(10) . . ?
N2 Mo1 P2 102.36(14) . . ?
C24 Mo1 P2 98.94(13) . . ?
N1 Mo1 P2 78.99(9) . . ?
P1 Mo1 P2 150.38(4) . . ?
C1 P1 C8 103.9(2) . . ?
C1 P1 C12 105.5(2) . . ?
C8 P1 C12 112.8(2) . . ?
C1 P1 Mo1 97.97(16) . . ?
C8 P1 Mo1 120.23(18) . . ?
C12 P1 Mo1 113.50(16) . . ?
C7 P2 C20 103.37(19) . . ?
C7 P2 C16 105.9(2) . . ?
C20 P2 C16 113.8(2) . . ?
C7 P2 Mo1 101.22(14) . . ?
C20 P2 Mo1 117.14(15) . . ?
C16 P2 Mo1 113.31(14) . . ?
C2 N1 C6 118.4(4) . . ?
C2 N1 Mo1 119.2(3) . . ?
C6 N1 Mo1 121.8(3) . . ?
C2 C1 P1 113.1(3) . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C3 121.8(4) . . ?
N1 C2 C1 120.2(4) . . ?
C3 C2 C1 118.0(4) . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 121.6(4) . . ?
N1 C6 C7 119.2(4) . . ?
C5 C6 C7 119.1(4) . . ?
C6 C7 P2 114.3(3) . . ?
C6 C7 H7A 108.7 . . ?
P2 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
P2 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C10 108.2(4) . . ?
C9 C8 C11 109.8(5) . . ?
C10 C8 C11 109.2(5) . . ?
C9 C8 P1 108.2(4) . . ?
C10 C8 P1 113.3(4) . . ?
C11 C8 P1 108.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 108.3(4) . . ?
C13 C12 C14 109.4(4) . . ?
C15 C12 C14 107.2(4) . . ?
C13 C12 P1 114.9(3) . . ?
C15 C12 P1 107.3(3) . . ?
C14 C12 P1 109.5(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 108.3(4) . . ?
C18 C16 C19 110.3(4) . . ?
C17 C16 C19 108.4(4) . . ?
C18 C16 P2 109.5(3) . . ?
C17 C16 P2 107.1(3) . . ?
C19 C16 P2 113.0(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C23 110.4(4) . . ?
C22 C20 C21 108.4(4) . . ?
C23 C20 C21 108.5(4) . . ?
C22 C20 P2 110.7(3) . . ?
C23 C20 P2 113.9(3) . . ?
C21 C20 P2 104.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 Mo1 176.7(6) . . ?

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
C8 P1 C1 C2 155.2(3) . . . . ?
C12 P1 C1 C2 -85.9(4) . . . . ?
Mo1 P1 C1 C2 31.3(3) . . . . ?
C6 N1 C2 C3 -3.4(6) . . . . ?
Mo1 N1 C2 C3 167.6(3) . . . . ?
C6 N1 C2 C1 178.1(4) . . . . ?
Mo1 N1 C2 C1 -10.9(5) . . . . ?
P1 C1 C2 N1 -17.5(5) . . . . ?
P1 C1 C2 C3 163.9(4) . . . . ?
N1 C2 C3 C4 0.7(7) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C2 N1 C6 C5 3.8(6) . . . . ?
Mo1 N1 C6 C5 -167.0(3) . . . . ?
C2 N1 C6 C7 -171.2(4) . . . . ?
Mo1 N1 C6 C7 18.1(5) . . . . ?
C4 C5 C6 N1 -1.4(6) . . . . ?
C4 C5 C6 C7 173.5(4) . . . . ?
N1 C6 C7 P2 -25.4(5) . . . . ?
C5 C6 C7 P2 159.5(3) . . . . ?
C20 P2 C7 C6 140.7(3) . . . . ?
C16 P2 C7 C6 -99.4(3) . . . . ?
Mo1 P2 C7 C6 19.1(3) . . . . ?
C1 P1 C8 C9 -73.1(4) . . . . ?
C12 P1 C8 C9 173.1(4) . . . . ?
Mo1 P1 C8 C9 34.9(4) . . . . ?
C1 P1 C8 C10 46.9(4) . . . . ?
C12 P1 C8 C10 -66.8(4) . . . . ?
Mo1 P1 C8 C10 155.0(3) . . . . ?
C1 P1 C8 C11 168.0(4) . . . . ?
C12 P1 C8 C11 54.3(5) . . . . ?
Mo1 P1 C8 C11 -83.9(4) . . . . ?
C1 P1 C12 C13 -71.4(4) . . . . ?
C8 P1 C12 C13 41.4(4) . . . . ?
Mo1 P1 C12 C13 -177.5(3) . . . . ?
C1 P1 C12 C15 49.1(4) . . . . ?
C8 P1 C12 C15 161.9(4) . . . . ?
Mo1 P1 C12 C15 -57.0(4) . . . . ?
C1 P1 C12 C14 165.1(3) . . . . ?
C8 P1 C12 C14 -82.1(4) . . . . ?
Mo1 P1 C12 C14 59.0(4) . . . . ?
C7 P2 C16 C18 164.6(3) . . . . ?
C20 P2 C16 C18 -82.5(3) . . . . ?
Mo1 P2 C16 C18 54.6(3) . . . . ?
C7 P2 C16 C17 47.4(3) . . . . ?
C20 P2 C16 C17 160.2(3) . . . . ?
Mo1 P2 C16 C17 -62.7(3) . . . . ?
C7 P2 C16 C19 -71.9(4) . . . . ?
C20 P2 C16 C19 40.9(4) . . . . ?
Mo1 P2 C16 C19 178.0(3) . . . . ?
C7 P2 C20 C22 166.9(3) . . . . ?
C16 P2 C20 C22 52.6(4) . . . . ?
Mo1 P2 C20 C22 -82.8(3) . . . . ?
C7 P2 C20 C23 41.9(4) . . . . ?
C16 P2 C20 C23 -72.5(4) . . . . ?
Mo1 P2 C20 C23 152.2(3) . . . . ?
C7 P2 C20 C21 -76.4(3) . . . . ?
C16 P2 C20 C21 169.2(3) . . . . ?
Mo1 P2 C20 C21 33.8(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2123061'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki TANABE'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C41 H61 I Mo N4 O3 P2'
_chemical_formula_moiety         'C41 H61 I Mo N4 O3 P2'
_chemical_formula_weight         942.75
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.8514(3)
_cell_length_b                   14.5855(3)
_cell_length_c                   20.1014(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.659(2)
_cell_angle_gamma                90.0000
_cell_volume                     4248.42(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21001
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      29.72
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.959
_exptl_crystal_size_mid          0.720
_exptl_crystal_size_min          0.422
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936.00
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_T_max  0.615

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            37035
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_theta_max         31.356
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11329
_reflns_number_gt                8375
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1314
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11329
_refine_ls_number_parameters     481
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0784P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.62
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.36549(2) 0.17580(2) 0.08818(2) 0.03609(8) Uani 1 1 d . . . . .
Mo1 Mo 0.23281(2) 0.27204(2) 0.14350(2) 0.02874(9) Uani 1 1 d . . . . .
P1 P 0.08812(6) 0.25959(6) 0.05231(5) 0.03084(18) Uani 1 1 d . . . . .
P2 P 0.33946(6) 0.33449(6) 0.24920(5) 0.02998(18) Uani 1 1 d . . . . .
O1 O 0.14477(18) 0.07017(17) 0.24986(14) 0.0439(6) Uani 1 1 d . . . . .
O2 O 0.24381(14) 0.38195(15) 0.07710(11) 0.0313(5) Uani 1 1 d . . . . .
O3 O 0.2732(2) 0.5757(2) 0.38448(14) 0.0518(7) Uani 1 1 d . . . . .
N1 N 0.14744(17) 0.37634(18) 0.17530(13) 0.0288(5) Uani 1 1 d . . . . .
N2 N 0.20669(19) 0.17455(18) 0.18680(14) 0.0316(6) Uani 1 1 d . . . . .
N3 N 0.2228(2) 0.0223(2) 0.16923(16) 0.0411(7) Uani 1 1 d . . . . .
H3N H 0.251125 0.044226 0.138520 0.049 Uiso 1 1 calc R U . . .
N4 N 0.16680(19) 0.4884(2) -0.00300(14) 0.0358(6) Uani 1 1 d . . . . .
C1 C 0.0795(2) 0.3878(2) 0.05441(16) 0.0315(7) Uani 1 1 d . . . . .
H1 H 0.024560 0.411860 0.021037 0.038 Uiso 1 1 calc R U . . .
C2 C 0.0808(2) 0.4165(2) 0.12663(17) 0.0313(7) Uani 1 1 d . . . . .
C3 C 0.0242(2) 0.4845(2) 0.14285(18) 0.0367(7) Uani 1 1 d . . . . .
H3 H -0.023061 0.510673 0.108569 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0378(2) 0.5137(3) 0.21004(19) 0.0400(8) Uani 1 1 d . . . . .
H4 H -0.000862 0.559561 0.222514 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1082(2) 0.4752(3) 0.25865(18) 0.0381(8) Uani 1 1 d . . . . .
H5 H 0.119083 0.495559 0.304601 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1630(2) 0.4068(2) 0.24029(17) 0.0323(7) Uani 1 1 d . . . . .
C7 C 0.2434(2) 0.3665(2) 0.29052(16) 0.0337(7) Uani 1 1 d . . . . .
H7A H 0.222588 0.311375 0.311670 0.040 Uiso 1 1 calc R U . . .
H7B H 0.266046 0.411629 0.327149 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0219(2) 0.2186(3) 0.07661(19) 0.0392(8) Uani 1 1 d . . . . .
C9 C -0.0166(2) 0.2300(3) 0.15302(18) 0.0396(8) Uani 1 1 d . . . . .
H9A H 0.042305 0.205671 0.178711 0.048 Uiso 1 1 calc R U . . .
H9B H -0.067557 0.196555 0.165676 0.048 Uiso 1 1 calc R U . . .
H9C H -0.021137 0.295237 0.163628 0.048 Uiso 1 1 calc R U . . .
C10 C -0.1065(3) 0.2750(3) 0.0393(2) 0.0458(9) Uani 1 1 d . . . . .
H10A H -0.162267 0.252377 0.052413 0.055 Uiso 1 1 calc R U . . .
H10B H -0.113427 0.268619 -0.010105 0.055 Uiso 1 1 calc R U . . .
H10C H -0.097280 0.339795 0.051970 0.055 Uiso 1 1 calc R U . . .
C11 C -0.0374(3) 0.1164(3) 0.0606(2) 0.0503(10) Uani 1 1 d . . . . .
H11A H -0.089248 0.094409 0.079143 0.060 Uiso 1 1 calc R U . . .
H11B H 0.018433 0.082130 0.081302 0.060 Uiso 1 1 calc R U . . .
H11C H -0.051370 0.107369 0.011086 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0884(2) 0.2255(2) -0.03859(18) 0.0381(8) Uani 1 1 d . . . . .
C13 C 0.1174(3) 0.1233(3) -0.0361(2) 0.0468(9) Uani 1 1 d . . . . .
H13A H 0.125171 0.104060 -0.081234 0.056 Uiso 1 1 calc R U . . .
H13B H 0.069597 0.085706 -0.022735 0.056 Uiso 1 1 calc R U . . .
H13C H 0.175857 0.115368 -0.002772 0.056 Uiso 1 1 calc R U . . .
C14 C -0.0029(3) 0.2376(3) -0.0901(2) 0.0484(9) Uani 1 1 d . . . . .
H14A H 0.005814 0.223264 -0.135936 0.058 Uiso 1 1 calc R U . . .
H14B H -0.024005 0.301060 -0.088901 0.058 Uiso 1 1 calc R U . . .
H14C H -0.049110 0.196050 -0.078642 0.058 Uiso 1 1 calc R U . . .
C15 C 0.1634(3) 0.2784(3) -0.06274(19) 0.0420(8) Uani 1 1 d . . . . .
H15A H 0.171877 0.252556 -0.105949 0.050 Uiso 1 1 calc R U . . .
H15B H 0.221367 0.273854 -0.028462 0.050 Uiso 1 1 calc R U . . .
H15C H 0.145337 0.342968 -0.069400 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4113(2) 0.2558(2) 0.31408(19) 0.0362(7) Uani 1 1 d . . . . .
C17 C 0.4236(3) 0.2912(3) 0.38759(19) 0.0427(8) Uani 1 1 d . . . . .
H17A H 0.452682 0.351860 0.391256 0.051 Uiso 1 1 calc R U . . .
H17B H 0.462715 0.248666 0.418944 0.051 Uiso 1 1 calc R U . . .
H17C H 0.363094 0.295794 0.399390 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3641(3) 0.1622(2) 0.3111(2) 0.0427(8) Uani 1 1 d . . . . .
H18A H 0.399111 0.122486 0.346912 0.051 Uiso 1 1 calc R U . . .
H18B H 0.361637 0.134126 0.266432 0.051 Uiso 1 1 calc R U . . .
H18C H 0.301224 0.169999 0.318003 0.051 Uiso 1 1 calc R U . . .
C19 C 0.5046(2) 0.2412(3) 0.2956(2) 0.0432(9) Uani 1 1 d . . . . .
H19A H 0.538484 0.192668 0.324338 0.052 Uiso 1 1 calc R U . . .
H19B H 0.540251 0.298296 0.303122 0.052 Uiso 1 1 calc R U . . .
H19C H 0.495079 0.223412 0.247585 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4032(2) 0.4435(2) 0.24148(18) 0.0336(7) Uani 1 1 d . . . . .
C21 C 0.3311(2) 0.5185(2) 0.21667(18) 0.0354(7) Uani 1 1 d . . . . .
H21A H 0.361821 0.573509 0.204590 0.042 Uiso 1 1 calc R U . . .
H21B H 0.299006 0.533309 0.253046 0.042 Uiso 1 1 calc R U . . .
H21C H 0.286291 0.496480 0.176556 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4587(2) 0.4281(2) 0.18622(19) 0.0394(8) Uani 1 1 d . . . . .
H22A H 0.504059 0.379316 0.200735 0.047 Uiso 1 1 calc R U . . .
H22B H 0.490649 0.484916 0.179232 0.047 Uiso 1 1 calc R U . . .
H22C H 0.416639 0.410366 0.143461 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4667(2) 0.4792(3) 0.30679(19) 0.0412(8) Uani 1 1 d . . . . .
H23A H 0.494310 0.537416 0.297327 0.049 Uiso 1 1 calc R U . . .
H23B H 0.515658 0.434272 0.323150 0.049 Uiso 1 1 calc R U . . .
H23C H 0.430834 0.488614 0.341736 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1870(2) 0.0858(2) 0.20507(18) 0.0358(7) Uani 1 1 d . . . . .
C25 C 0.2212(2) -0.0741(2) 0.17404(18) 0.0366(7) Uani 1 1 d . . . . .
C26 C 0.1823(3) -0.1211(3) 0.22140(19) 0.0439(8) Uani 1 1 d . . . . .
H26 H 0.154556 -0.088515 0.252609 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1850(3) -0.2172(3) 0.2221(2) 0.0495(10) Uani 1 1 d . . . . .
H27 H 0.160495 -0.249566 0.255078 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2222(3) -0.2651(3) 0.1763(2) 0.0460(9) Uani 1 1 d . . . . .
H28 H 0.221505 -0.330264 0.176560 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2606(3) -0.2185(3) 0.1297(2) 0.0444(9) Uani 1 1 d . . . . .
H29 H 0.287763 -0.251601 0.098404 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2598(2) -0.1236(3) 0.12845(19) 0.0408(8) Uani 1 1 d . . . . .
H30 H 0.286048 -0.092105 0.095923 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1708(2) 0.4239(2) 0.04099(17) 0.0327(7) Uani 1 1 d . . . . .
C32 C 0.2494(2) 0.5209(2) -0.01981(18) 0.0362(7) Uani 1 1 d . . . . .
C33 C 0.2512(3) 0.5293(3) -0.08833(19) 0.0406(8) Uani 1 1 d . . . . .
H33 H 0.198572 0.512514 -0.122260 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3296(3) 0.5620(3) -0.1075(2) 0.0456(9) Uani 1 1 d . . . . .
H34 H 0.330345 0.566769 -0.154480 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4066(3) 0.5879(3) -0.0588(2) 0.0451(9) Uani 1 1 d . . . . .
H35 H 0.460028 0.610473 -0.072100 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4047(3) 0.5806(3) 0.0088(2) 0.0472(9) Uani 1 1 d . . . . .
H36 H 0.457508 0.597724 0.042431 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3268(3) 0.5486(3) 0.02895(19) 0.0405(8) Uani 1 1 d . . . . .
H37 H 0.326110 0.545430 0.076044 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3060(3) 0.5315(3) 0.4489(2) 0.0492(9) Uani 1 1 d . . . . .
H38A H 0.316864 0.465462 0.442436 0.059 Uiso 1 1 calc R U . . .
H38B H 0.260733 0.537988 0.478111 0.059 Uiso 1 1 calc R U . . .
C39 C 0.3950(3) 0.5791(3) 0.4806(2) 0.0495(10) Uani 1 1 d . . . . .
H39A H 0.408000 0.575046 0.530986 0.059 Uiso 1 1 calc R U . . .
H39B H 0.447534 0.552835 0.464103 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3768(3) 0.6751(3) 0.4573(2) 0.0486(10) Uani 1 1 d . . . . .
H40A H 0.434912 0.708562 0.457677 0.058 Uiso 1 1 calc R U . . .
H40B H 0.341054 0.708484 0.485759 0.058 Uiso 1 1 calc R U . . .
C41 C 0.3210(3) 0.6619(3) 0.3854(2) 0.0491(9) Uani 1 1 d . . . . .
H41A H 0.276348 0.712679 0.372645 0.059 Uiso 1 1 calc R U . . .
H41B H 0.362159 0.660578 0.352737 0.059 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
I1 Mo1 2.8373(3) . ?
Mo1 N2 1.755(3) . ?
Mo1 O2 2.115(2) . ?
Mo1 N1 2.165(3) . ?
Mo1 P1 2.5068(9) . ?
Mo1 P2 2.5255(9) . ?
P1 C1 1.875(3) . ?
P1 C12 1.894(4) . ?
P1 C8 1.902(4) . ?
P2 C7 1.861(3) . ?
P2 C20 1.875(3) . ?
P2 C16 1.884(3) . ?
O1 C24 1.226(4) . ?
O2 C31 1.317(4) . ?
O3 C38 1.432(5) . ?
O3 C41 1.443(5) . ?
N1 C6 1.351(4) . ?
N1 C2 1.362(4) . ?
N2 C24 1.394(4) . ?
N3 C24 1.352(4) . ?
N3 C25 1.409(4) . ?
N3 H3N 0.8800 . ?
N4 C31 1.283(4) . ?
N4 C32 1.423(4) . ?
C1 C2 1.507(5) . ?
C1 C31 1.532(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.384(4) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.504(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.530(5) . ?
C8 C11 1.531(5) . ?
C8 C10 1.551(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.520(5) . ?
C12 C14 1.525(5) . ?
C12 C13 1.551(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.526(5) . ?
C16 C18 1.529(5) . ?
C16 C17 1.538(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.530(5) . ?
C20 C21 1.536(5) . ?
C20 C22 1.537(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C30 1.386(5) . ?
C25 C26 1.397(5) . ?
C26 C27 1.402(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 C33 1.389(5) . ?
C32 C37 1.397(5) . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.505(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.482(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.512(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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
N2 Mo1 O2 169.55(11) . . ?
N2 Mo1 N1 102.45(11) . . ?
O2 Mo1 N1 77.58(9) . . ?
N2 Mo1 P1 93.25(9) . . ?
O2 Mo1 P1 76.46(6) . . ?
N1 Mo1 P1 78.65(7) . . ?
N2 Mo1 P2 92.35(9) . . ?
O2 Mo1 P2 97.85(6) . . ?
N1 Mo1 P2 78.35(7) . . ?
P1 Mo1 P2 156.98(3) . . ?
N2 Mo1 I1 92.38(9) . . ?
O2 Mo1 I1 88.36(6) . . ?
N1 Mo1 I1 164.90(7) . . ?
P1 Mo1 I1 103.61(2) . . ?
P2 Mo1 I1 98.44(2) . . ?
C1 P1 C12 107.32(15) . . ?
C1 P1 C8 103.95(15) . . ?
C12 P1 C8 110.42(16) . . ?
C1 P1 Mo1 87.87(10) . . ?
C12 P1 Mo1 122.80(12) . . ?
C8 P1 Mo1 118.83(12) . . ?
C7 P2 C20 105.95(16) . . ?
C7 P2 C16 102.54(16) . . ?
C20 P2 C16 110.78(15) . . ?
C7 P2 Mo1 93.73(11) . . ?
C20 P2 Mo1 118.13(11) . . ?
C16 P2 Mo1 121.22(11) . . ?
C31 O2 Mo1 122.2(2) . . ?
C38 O3 C41 108.1(3) . . ?
C6 N1 C2 119.8(3) . . ?
C6 N1 Mo1 122.0(2) . . ?
C2 N1 Mo1 118.1(2) . . ?
C24 N2 Mo1 164.9(2) . . ?
C24 N3 C25 129.2(3) . . ?
C24 N3 H3N 115.4 . . ?
C25 N3 H3N 115.4 . . ?
C31 N4 C32 119.7(3) . . ?
C2 C1 C31 104.4(3) . . ?
C2 C1 P1 108.2(2) . . ?
C31 C1 P1 105.8(2) . . ?
C2 C1 H1 112.6 . . ?
C31 C1 H1 112.6 . . ?
P1 C1 H1 112.6 . . ?
N1 C2 C3 121.5(3) . . ?
N1 C2 C1 115.2(3) . . ?
C3 C2 C1 123.1(3) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 120.5(3) . . ?
N1 C6 C7 117.6(3) . . ?
C5 C6 C7 121.9(3) . . ?
C6 C7 P2 111.8(2) . . ?
C6 C7 H7A 109.3 . . ?
P2 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
P2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C11 106.8(3) . . ?
C9 C8 C10 106.6(3) . . ?
C11 C8 C10 110.3(3) . . ?
C9 C8 P1 111.4(2) . . ?
C11 C8 P1 110.5(2) . . ?
C10 C8 P1 111.1(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 C14 109.2(3) . . ?
C15 C12 C13 106.3(3) . . ?
C14 C12 C13 109.4(3) . . ?
C15 C12 P1 109.4(2) . . ?
C14 C12 P1 115.8(3) . . ?
C13 C12 P1 106.3(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C18 107.4(3) . . ?
C19 C16 C17 110.9(3) . . ?
C18 C16 C17 107.2(3) . . ?
C19 C16 P2 108.8(3) . . ?
C18 C16 P2 109.4(2) . . ?
C17 C16 P2 112.9(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C21 107.0(3) . . ?
C23 C20 C22 110.0(3) . . ?
C21 C20 C22 108.4(3) . . ?
C23 C20 P2 116.4(2) . . ?
C21 C20 P2 107.5(2) . . ?
C22 C20 P2 107.2(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 N3 126.0(3) . . ?
O1 C24 N2 122.5(3) . . ?
N3 C24 N2 111.5(3) . . ?
C30 C25 C26 119.2(3) . . ?
C30 C25 N3 117.3(3) . . ?
C26 C25 N3 123.5(3) . . ?
C25 C26 C27 118.8(4) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
N4 C31 O2 128.9(3) . . ?
N4 C31 C1 117.7(3) . . ?
O2 C31 C1 113.4(3) . . ?
C33 C32 C37 118.6(3) . . ?
C33 C32 N4 118.0(3) . . ?
C37 C32 N4 123.3(3) . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
O3 C38 C39 105.6(3) . . ?
O3 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
O3 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C40 C39 C38 102.7(3) . . ?
C40 C39 H39A 111.2 . . ?
C38 C39 H39A 111.2 . . ?
C40 C39 H39B 111.2 . . ?
C38 C39 H39B 111.2 . . ?
H39A C39 H39B 109.1 . . ?
C39 C40 C41 101.9(3) . . ?
C39 C40 H40A 111.4 . . ?
C41 C40 H40A 111.4 . . ?
C39 C40 H40B 111.4 . . ?
C41 C40 H40B 111.4 . . ?
H40A C40 H40B 109.3 . . ?
O3 C41 C40 106.8(3) . . ?
O3 C41 H41A 110.4 . . ?
C40 C41 H41A 110.4 . . ?
O3 C41 H41B 110.4 . . ?
C40 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?

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
O2 Mo1 N2 C24 51.4(13) . . . . ?
N1 Mo1 N2 C24 140.4(9) . . . . ?
P1 Mo1 N2 C24 61.3(9) . . . . ?
P2 Mo1 N2 C24 -141.0(9) . . . . ?
I1 Mo1 N2 C24 -42.5(9) . . . . ?
C12 P1 C1 C2 -179.1(2) . . . . ?
C8 P1 C1 C2 63.9(2) . . . . ?
Mo1 P1 C1 C2 -55.3(2) . . . . ?
C12 P1 C1 C31 -67.6(2) . . . . ?
C8 P1 C1 C31 175.4(2) . . . . ?
Mo1 P1 C1 C31 56.2(2) . . . . ?
C6 N1 C2 C3 -4.1(5) . . . . ?
Mo1 N1 C2 C3 -179.2(2) . . . . ?
C6 N1 C2 C1 170.6(3) . . . . ?
Mo1 N1 C2 C1 -4.5(3) . . . . ?
C31 C1 C2 N1 -65.5(3) . . . . ?
P1 C1 C2 N1 46.8(3) . . . . ?
C31 C1 C2 C3 109.1(3) . . . . ?
P1 C1 C2 C3 -138.6(3) . . . . ?
N1 C2 C3 C4 1.8(5) . . . . ?
C1 C2 C3 C4 -172.5(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C2 N1 C6 C5 3.7(4) . . . . ?
Mo1 N1 C6 C5 178.6(2) . . . . ?
C2 N1 C6 C7 -174.1(3) . . . . ?
Mo1 N1 C6 C7 0.8(4) . . . . ?
C4 C5 C6 N1 -0.9(5) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
N1 C6 C7 P2 31.6(4) . . . . ?
C5 C6 C7 P2 -146.1(3) . . . . ?
C20 P2 C7 C6 80.4(3) . . . . ?
C16 P2 C7 C6 -163.4(2) . . . . ?
Mo1 P2 C7 C6 -40.2(2) . . . . ?
C1 P1 C12 C15 53.2(3) . . . . ?
C8 P1 C12 C15 165.9(3) . . . . ?
Mo1 P1 C12 C15 -45.7(3) . . . . ?
C1 P1 C12 C14 -70.7(3) . . . . ?
C8 P1 C12 C14 41.9(3) . . . . ?
Mo1 P1 C12 C14 -169.6(2) . . . . ?
C1 P1 C12 C13 167.6(2) . . . . ?
C8 P1 C12 C13 -79.8(3) . . . . ?
Mo1 P1 C12 C13 68.7(3) . . . . ?
C7 P2 C16 C19 -166.7(2) . . . . ?
C20 P2 C16 C19 -54.1(3) . . . . ?
Mo1 P2 C16 C19 91.0(2) . . . . ?
C7 P2 C16 C18 76.2(3) . . . . ?
C20 P2 C16 C18 -171.2(2) . . . . ?
Mo1 P2 C16 C18 -26.1(3) . . . . ?
C7 P2 C16 C17 -43.1(3) . . . . ?
C20 P2 C16 C17 69.6(3) . . . . ?
Mo1 P2 C16 C17 -145.4(2) . . . . ?
C7 P2 C20 C23 76.4(3) . . . . ?
C16 P2 C20 C23 -34.0(3) . . . . ?
Mo1 P2 C20 C23 179.7(2) . . . . ?
C7 P2 C20 C21 -43.5(3) . . . . ?
C16 P2 C20 C21 -154.0(2) . . . . ?
Mo1 P2 C20 C21 59.8(2) . . . . ?
C7 P2 C20 C22 -159.9(2) . . . . ?
C16 P2 C20 C22 89.7(3) . . . . ?
Mo1 P2 C20 C22 -56.6(3) . . . . ?
C25 N3 C24 O1 -0.3(6) . . . . ?
C25 N3 C24 N2 177.5(3) . . . . ?
Mo1 N2 C24 O1 -156.0(8) . . . . ?
Mo1 N2 C24 N3 26.2(11) . . . . ?
C24 N3 C25 C30 177.0(3) . . . . ?
C24 N3 C25 C26 -2.3(6) . . . . ?
C30 C25 C26 C27 1.1(5) . . . . ?
N3 C25 C26 C27 -179.6(3) . . . . ?
C25 C26 C27 C28 -2.0(6) . . . . ?
C26 C27 C28 C29 2.1(6) . . . . ?
C27 C28 C29 C30 -1.4(6) . . . . ?
C28 C29 C30 C25 0.5(5) . . . . ?
C26 C25 C30 C29 -0.4(5) . . . . ?
N3 C25 C30 C29 -179.7(3) . . . . ?
C32 N4 C31 O2 2.4(5) . . . . ?
C32 N4 C31 C1 -176.7(3) . . . . ?
Mo1 O2 C31 N4 -176.8(3) . . . . ?
Mo1 O2 C31 C1 2.4(4) . . . . ?
C2 C1 C31 N4 -112.9(3) . . . . ?
P1 C1 C31 N4 133.1(3) . . . . ?
C2 C1 C31 O2 67.8(3) . . . . ?
P1 C1 C31 O2 -46.2(3) . . . . ?
C31 N4 C32 C33 131.4(4) . . . . ?
C31 N4 C32 C37 -51.6(5) . . . . ?
C37 C32 C33 C34 1.8(5) . . . . ?
N4 C32 C33 C34 179.0(3) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C37 -0.6(6) . . . . ?
C35 C36 C37 C32 1.6(6) . . . . ?
C33 C32 C37 C36 -2.2(5) . . . . ?
N4 C32 C37 C36 -179.2(3) . . . . ?
C41 O3 C38 C39 -16.9(4) . . . . ?
O3 C38 C39 C40 34.7(4) . . . . ?
C38 C39 C40 C41 -37.7(4) . . . . ?
C38 O3 C41 C40 -7.2(4) . . . . ?
C39 C40 C41 O3 28.5(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2123060'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki TANABE'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C69 H65 B F24 Mo N2 O3 P2'
_chemical_formula_moiety         'C69 H65 B F24 Mo N2 O3 P2'
_chemical_formula_weight         1594.94
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.3884(3)
_cell_length_b                   14.0757(4)
_cell_length_c                   37.3799(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     7044.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18353
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.99
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.239
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3240.00
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_T_max  0.921

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            39708
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       43
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17770
_reflns_number_gt                12436
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_max     0.684
_reflns_Friedel_fraction_full    0.930

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2002
_refine_ls_wR_factor_gt          0.1866
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17770
_refine_ls_number_parameters     891
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1174P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.69
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3744 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(2)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.27097(4) 1.07910(4) 0.12729(2) 0.03196(14) Uani 1 1 d . . . . .
P1 P 0.29714(12) 0.92135(15) 0.09382(4) 0.0369(4) Uani 1 1 d . . . . .
P2 P 0.16856(13) 1.19100(13) 0.16987(4) 0.0348(4) Uani 1 1 d . . . . .
F1 F -0.5959(4) 0.6040(5) 0.1928(2) 0.087(2) Uani 1 1 d . . . . .
F2 F -0.5655(6) 0.5891(8) 0.2500(2) 0.154(5) Uani 1 1 d . . . . .
F3 F -0.5312(4) 0.7175(5) 0.22221(15) 0.0770(17) Uani 1 1 d . . . . .
F4 F -0.2480(4) 0.3153(4) 0.21391(13) 0.0635(13) Uani 1 1 d . . . . .
F5 F -0.3058(6) 0.3571(5) 0.26325(17) 0.104(3) Uani 1 1 d . . . . .
F6 F -0.1606(4) 0.4007(4) 0.24724(17) 0.0776(18) Uani 1 1 d . . . . .
F7 F 0.0791(4) 0.7126(5) 0.22653(15) 0.0792(18) Uani 1 1 d . . . . .
F8 F 0.0723(4) 0.5622(5) 0.23283(12) 0.0710(16) Uani 1 1 d . . . . .
F9 F 0.2005(3) 0.6248(4) 0.20971(12) 0.0625(14) Uani 1 1 d . . . . .
F10 F 0.2056(4) 0.5368(4) 0.08439(13) 0.0652(14) Uani 1 1 d . . . . .
F11 F 0.1330(4) 0.6531(4) 0.05945(12) 0.0608(13) Uani 1 1 d . . . . .
F12 F 0.0682(4) 0.5162(4) 0.05658(14) 0.0653(14) Uani 1 1 d . . . . .
F13 F -0.3445(7) 1.0573(4) 0.17273(19) 0.104(2) Uani 1 1 d . . . . .
F14 F -0.3719(6) 0.9381(5) 0.20497(18) 0.097(2) Uani 1 1 d . . . . .
F15 F -0.2309(6) 0.9964(5) 0.20550(18) 0.0929(18) Uiso 1 1 d . . . . .
F16 F -0.1419(7) 0.8755(7) 0.0364(3) 0.126(3) Uiso 1 1 d D . . . .
F17 F -0.2682(11) 0.9146(11) 0.0339(4) 0.196(5) Uiso 1 1 d D . . . .
F18 F -0.1887(8) 1.0203(8) 0.0547(3) 0.145(3) Uiso 1 1 d D . . . .
F19 F -0.4670(4) 0.6740(4) 0.02750(14) 0.0703(15) Uani 1 1 d . . . . .
F20 F -0.5585(4) 0.5636(5) 0.04445(16) 0.0786(17) Uani 1 1 d . . . . .
F21 F -0.4630(5) 0.5427(5) -0.00040(14) 0.089(2) Uani 1 1 d . . . . .
F22 F -0.1292(6) 0.3279(6) 0.0687(2) 0.112(3) Uani 1 1 d . . . . .
F23 F -0.2353(8) 0.2972(7) 0.0352(2) 0.131(3) Uiso 1 1 d . . . . .
F24 F -0.2383(10) 0.2744(9) 0.0964(3) 0.158(4) Uiso 1 1 d . . . . .
O1 O 0.1639(3) 1.1215(4) 0.07906(12) 0.0363(10) Uani 1 1 d . . . . .
O2 O 0.2686(4) 1.2459(3) 0.07315(11) 0.0383(10) Uani 1 1 d . . . . .
O3 O 0.3727(4) 1.1196(4) 0.08895(13) 0.0393(11) Uani 1 1 d . . . . .
N1 N 0.1405(4) 0.9901(4) 0.14478(14) 0.0332(12) Uani 1 1 d . . . . .
N2 N 0.3466(4) 1.0616(4) 0.16164(14) 0.0356(12) Uani 1 1 d . . . . .
C1 C 0.1643(5) 0.8896(5) 0.09184(19) 0.0397(16) Uani 1 1 d . . . . .
H1A H 0.132692 0.924088 0.071712 0.048 Uiso 1 1 calc R U . . .
H1B H 0.158188 0.820732 0.086982 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1099(4) 0.9123(5) 0.12524(18) 0.0362(13) Uani 1 1 d . . . . .
C3 C 0.0297(5) 0.8568(6) 0.1365(2) 0.0414(16) Uani 1 1 d . . . . .
H3 H 0.005935 0.806136 0.122064 0.050 Uiso 1 1 calc R U . . .
C4 C -0.0147(5) 0.8764(6) 0.1689(2) 0.0462(18) Uani 1 1 d . . . . .
H4 H -0.067090 0.836766 0.177341 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0151(5) 0.9508(6) 0.1888(2) 0.0426(16) Uani 1 1 d . . . . .
H5 H -0.016943 0.964588 0.210870 0.051 Uiso 1 1 calc R U . . .
C6 C 0.0937(5) 1.0078(5) 0.17673(16) 0.0348(14) Uani 1 1 d . . . . .
C7 C 0.1276(5) 1.0907(5) 0.19830(16) 0.0357(14) Uani 1 1 d . . . . .
H7A H 0.183720 1.070817 0.213866 0.043 Uiso 1 1 calc R U . . .
H7B H 0.072287 1.112024 0.213913 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3619(6) 0.8300(5) 0.1221(2) 0.0444(17) Uani 1 1 d . . . . .
C9 C 0.3009(6) 0.8183(6) 0.1564(2) 0.0485(18) Uani 1 1 d . . . . .
H9A H 0.233671 0.795895 0.150440 0.058 Uiso 1 1 calc R U . . .
H9B H 0.296316 0.879665 0.168728 0.058 Uiso 1 1 calc R U . . .
H9C H 0.333707 0.772044 0.172085 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3736(6) 0.7329(6) 0.1043(2) 0.0490(18) Uani 1 1 d . . . . .
H10A H 0.310589 0.714871 0.092844 0.059 Uiso 1 1 calc R U . . .
H10B H 0.391353 0.685500 0.122405 0.059 Uiso 1 1 calc R U . . .
H10C H 0.426536 0.736151 0.086206 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4667(6) 0.8675(6) 0.1325(2) 0.0512(19) Uani 1 1 d . . . . .
H11A H 0.510242 0.866871 0.111402 0.061 Uiso 1 1 calc R U . . .
H11B H 0.495384 0.826769 0.151109 0.061 Uiso 1 1 calc R U . . .
H11C H 0.460902 0.932617 0.141531 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3382(6) 0.9160(7) 0.04553(19) 0.0479(17) Uani 1 1 d . . . . .
C13 C 0.3020(6) 0.8247(6) 0.0267(2) 0.0470(18) Uani 1 1 d . . . . .
H13A H 0.331055 0.821425 0.002625 0.056 Uiso 1 1 calc R U . . .
H13B H 0.228984 0.825601 0.024849 0.056 Uiso 1 1 calc R U . . .
H13C H 0.323009 0.769064 0.040518 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4526(6) 0.9211(7) 0.0436(2) 0.0523(18) Uani 1 1 d . . . . .
H14A H 0.476118 0.976189 0.057246 0.063 Uiso 1 1 calc R U . . .
H14B H 0.473444 0.927498 0.018570 0.063 Uiso 1 1 calc R U . . .
H14C H 0.481304 0.862989 0.053711 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2932(6) 0.9997(6) 0.02515(19) 0.051(2) Uani 1 1 d . . . . .
H15A H 0.222904 1.007216 0.031935 0.061 Uiso 1 1 calc R U . . .
H15B H 0.297768 0.987733 -0.000624 0.061 Uiso 1 1 calc R U . . .
H15C H 0.329939 1.057775 0.031070 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2319(6) 1.2698(6) 0.20419(16) 0.0446(16) Uani 1 1 d . . . . .
C17 C 0.1801(7) 1.2659(6) 0.24058(19) 0.0506(19) Uani 1 1 d . . . . .
H17A H 0.108115 1.275147 0.237402 0.061 Uiso 1 1 calc R U . . .
H17B H 0.206755 1.316142 0.256014 0.061 Uiso 1 1 calc R U . . .
H17C H 0.192286 1.203873 0.251675 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3386(6) 1.2339(6) 0.2095(2) 0.053(2) Uani 1 1 d . . . . .
H18A H 0.373119 1.274492 0.226849 0.063 Uiso 1 1 calc R U . . .
H18B H 0.374281 1.235620 0.186618 0.063 Uiso 1 1 calc R U . . .
H18C H 0.336947 1.168440 0.218464 0.063 Uiso 1 1 calc R U . . .
C19 C 0.2384(8) 1.3725(6) 0.1912(2) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.273508 1.374609 0.168245 0.066 Uiso 1 1 calc R U . . .
H19B H 0.274874 1.410647 0.208847 0.066 Uiso 1 1 calc R U . . .
H19C H 0.170849 1.398303 0.188278 0.066 Uiso 1 1 calc R U . . .
C20 C 0.0494(6) 1.2483(6) 0.1539(2) 0.0444(17) Uani 1 1 d . . . . .
C21 C -0.0146(6) 1.1713(6) 0.1351(2) 0.0489(19) Uani 1 1 d . . . . .
H21A H -0.073083 1.201175 0.124072 0.059 Uiso 1 1 calc R U . . .
H21B H -0.036586 1.124339 0.152793 0.059 Uiso 1 1 calc R U . . .
H21C H 0.025394 1.139821 0.116652 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0731(6) 1.3268(6) 0.1269(2) 0.0496(17) Uani 1 1 d . . . . .
H22A H 0.111483 1.377117 0.138726 0.059 Uiso 1 1 calc R U . . .
H22B H 0.010682 1.353282 0.117540 0.059 Uiso 1 1 calc R U . . .
H22C H 0.112405 1.300325 0.107156 0.059 Uiso 1 1 calc R U . . .
C23 C -0.0162(7) 1.2899(8) 0.1840(2) 0.064(3) Uani 1 1 d . . . . .
H23A H -0.077119 1.317024 0.173702 0.077 Uiso 1 1 calc R U . . .
H23B H 0.020938 1.339692 0.196649 0.077 Uiso 1 1 calc R U . . .
H23C H -0.034059 1.239383 0.200910 0.077 Uiso 1 1 calc R U . . .
C24 C 0.1284(5) 1.2396(6) 0.03467(17) 0.0402(16) Uani 1 1 d . . . . .
C25 C 0.0418(6) 1.1920(7) 0.02398(19) 0.0464(18) Uani 1 1 d . . . . .
H25 H 0.021898 1.135065 0.035635 0.056 Uiso 1 1 calc R U . . .
C26 C -0.0144(6) 1.2287(7) -0.0038(2) 0.054(2) Uani 1 1 d . . . . .
H26 H -0.071698 1.195589 -0.012077 0.065 Uiso 1 1 calc R U . . .
C27 C 0.0131(7) 1.3139(8) -0.0194(2) 0.060(2) Uani 1 1 d . . . . .
H27 H -0.026309 1.339746 -0.038122 0.072 Uiso 1 1 calc R U . . .
C28 C 0.0982(7) 1.3622(7) -0.0079(2) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.116095 1.420940 -0.018595 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1560(6) 1.3250(7) 0.01883(18) 0.0499(19) Uani 1 1 d . . . . .
H29 H 0.214454 1.357276 0.026519 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1869(5) 1.1968(5) 0.06368(17) 0.0368(15) Uani 1 1 d . . . . .
C31 C 0.3364(5) 1.2016(5) 0.09999(17) 0.0346(14) Uani 1 1 d . . . . .
C32 C 0.4060(5) 1.2759(5) 0.11341(18) 0.0388(15) Uani 1 1 d . . . . .
C33 C 0.3871(6) 1.3709(6) 0.1101(2) 0.0471(18) Uani 1 1 d . . . . .
H33 H 0.328400 1.392084 0.098212 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4543(7) 1.4364(7) 0.1241(2) 0.058(2) Uani 1 1 d . . . . .
H34 H 0.442327 1.502546 0.121590 0.070 Uiso 1 1 calc R U . . .
C35 C 0.5383(7) 1.4049(8) 0.1418(2) 0.061(2) Uani 1 1 d . . . . .
H35 H 0.582283 1.450015 0.152248 0.073 Uiso 1 1 calc R U . . .
C36 C 0.5600(7) 1.3106(8) 0.1446(2) 0.062(3) Uani 1 1 d . . . . .
H36 H 0.619553 1.289629 0.155972 0.075 Uiso 1 1 calc R U . . .
C37 C 0.4919(5) 1.2455(7) 0.1303(2) 0.0477(18) Uani 1 1 d . . . . .
H37 H 0.504952 1.179373 0.132174 0.057 Uiso 1 1 calc R U . . .
C38 C -0.2801(5) 0.5971(5) 0.17309(15) 0.0316(13) Uani 1 1 d . . . . .
C39 C -0.3757(5) 0.6274(6) 0.18302(17) 0.0373(15) Uani 1 1 d . . . . .
H39 H -0.405811 0.678434 0.170353 0.045 Uiso 1 1 calc R U . . .
C40 C -0.4279(5) 0.5847(6) 0.21100(17) 0.0438(16) Uani 1 1 d . . . . .
C41 C -0.3893(5) 0.5079(6) 0.22944(17) 0.0388(15) Uani 1 1 d . . . . .
H41 H -0.425189 0.479524 0.248571 0.047 Uiso 1 1 calc R U . . .
C42 C -0.2971(5) 0.4738(6) 0.21921(18) 0.0400(16) Uani 1 1 d . . . . .
C43 C -0.2435(5) 0.5187(5) 0.19167(15) 0.0327(14) Uani 1 1 d . . . . .
H43 H -0.179591 0.494453 0.185438 0.039 Uiso 1 1 calc R U . . .
C44 C -0.5285(6) 0.6221(8) 0.2200(3) 0.062(3) Uani 1 1 d . . . . .
C45 C -0.2535(6) 0.3872(6) 0.23611(18) 0.0433(17) Uani 1 1 d . . . . .
C46 C -0.1021(5) 0.6245(5) 0.14036(16) 0.0320(13) Uani 1 1 d . . . . .
C47 C -0.0491(4) 0.6355(5) 0.17246(17) 0.0308(13) Uani 1 1 d . . . . .
H47 H -0.084924 0.652619 0.193431 0.037 Uiso 1 1 calc R U . . .
C48 C 0.0532(5) 0.6224(5) 0.17490(18) 0.0329(13) Uani 1 1 d . . . . .
C49 C 0.1102(5) 0.6034(5) 0.14439(18) 0.0361(15) Uani 1 1 d . . . . .
H49 H 0.180766 0.596918 0.145662 0.043 Uiso 1 1 calc R U . . .
C50 C 0.0598(5) 0.5945(5) 0.11230(17) 0.0358(14) Uani 1 1 d . . . . .
C51 C -0.0432(5) 0.6060(5) 0.11043(17) 0.0346(14) Uani 1 1 d . . . . .
H51 H -0.074803 0.601040 0.087751 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1019(5) 0.6302(6) 0.21054(19) 0.0395(16) Uani 1 1 d . . . . .
C53 C 0.1172(5) 0.5739(6) 0.07854(19) 0.0418(15) Uani 1 1 d . . . . .
C54 C -0.2388(5) 0.7539(5) 0.13165(17) 0.0369(14) Uani 1 1 d . . . . .
C55 C -0.2687(5) 0.8187(5) 0.15853(16) 0.0364(13) Uani 1 1 d . . . . .
H55 H -0.285101 0.794836 0.181561 0.044 Uiso 1 1 calc R U . . .
C56 C -0.2751(6) 0.9155(6) 0.15256(19) 0.0441(15) Uani 1 1 d . . . . .
C57 C -0.2488(6) 0.9536(6) 0.1205(2) 0.053(2) Uani 1 1 d . . . . .
H57 H -0.250835 1.020318 0.116799 0.064 Uiso 1 1 calc R U . . .
C58 C -0.2182(7) 0.8910(6) 0.0926(2) 0.057(2) Uani 1 1 d D . . . .
C59 C -0.2162(6) 0.7953(6) 0.09867(19) 0.0472(18) Uani 1 1 d . . . . .
H59 H -0.198385 0.754667 0.079396 0.057 Uiso 1 1 calc R U . . .
C60 C -0.3045(7) 0.9775(7) 0.1826(3) 0.062(2) Uiso 1 1 d . . . . .
C61 C -0.1898(9) 0.9284(10) 0.0561(3) 0.092(3) Uiso 1 1 d D . . . .
C62 C -0.2684(5) 0.5772(5) 0.10435(15) 0.0342(13) Uani 1 1 d . . . . .
C63 C -0.3456(5) 0.6050(5) 0.08194(16) 0.0360(15) Uani 1 1 d . . . . .
H63 H -0.371982 0.667330 0.084488 0.043 Uiso 1 1 calc R U . . .
C64 C -0.3860(5) 0.5460(6) 0.05596(18) 0.0401(16) Uani 1 1 d . . . . .
C65 C -0.3510(6) 0.4538(6) 0.05212(19) 0.0433(17) Uani 1 1 d . . . . .
H65 H -0.379168 0.412399 0.034769 0.052 Uiso 1 1 calc R U . . .
C66 C -0.2745(5) 0.4235(6) 0.07397(17) 0.0435(15) Uani 1 1 d . . . . .
C67 C -0.2357(5) 0.4825(5) 0.09962(17) 0.0370(14) Uani 1 1 d . . . . .
H67 H -0.184662 0.458736 0.114860 0.044 Uiso 1 1 calc R U . . .
C68 C -0.4678(6) 0.5799(7) 0.03199(19) 0.0490(18) Uani 1 1 d . . . . .
C69 C -0.2304(8) 0.3295(6) 0.0686(2) 0.063(2) Uani 1 1 d . . . . .
B1 B -0.2232(6) 0.6404(6) 0.13790(16) 0.0323(15) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.654(5) . ?
Mo1 O3 2.058(5) . ?
Mo1 C31 2.187(7) . ?
Mo1 N1 2.247(6) . ?
Mo1 O1 2.379(5) . ?
Mo1 P1 2.573(2) . ?
Mo1 P2 2.6256(18) . ?
P1 C1 1.836(7) . ?
P1 C8 1.877(8) . ?
P1 C12 1.888(7) . ?
P2 C7 1.851(7) . ?
P2 C20 1.884(7) . ?
P2 C16 1.896(7) . ?
F1 C44 1.383(12) . ?
F2 C44 1.312(10) . ?
F3 C44 1.346(12) . ?
F4 C45 1.311(9) . ?
F5 C45 1.303(9) . ?
F6 C45 1.326(9) . ?
F7 C52 1.341(9) . ?
F8 C52 1.329(9) . ?
F9 C52 1.323(8) . ?
F10 C53 1.312(9) . ?
F11 C53 1.341(9) . ?
F12 C53 1.328(9) . ?
F13 C60 1.298(12) . ?
F14 C60 1.350(12) . ?
F15 C60 1.333(11) . ?
F16 C61 1.228(13) . ?
F17 C61 1.353(15) . ?
F18 C61 1.295(14) . ?
F19 C68 1.334(11) . ?
F20 C68 1.320(10) . ?
F21 C68 1.321(8) . ?
F22 C69 1.355(13) . ?
F23 C69 1.329(12) . ?
F24 C69 1.302(13) . ?
O1 C30 1.245(9) . ?
O2 C30 1.341(9) . ?
O2 C31 1.490(8) . ?
O3 C31 1.319(9) . ?
N1 C6 1.372(8) . ?
N1 C2 1.379(9) . ?
C1 C2 1.480(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.393(10) . ?
C3 C4 1.376(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.346(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.489(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.527(11) . ?
C8 C9 1.530(11) . ?
C8 C11 1.549(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.527(12) . ?
C12 C14 1.536(11) . ?
C12 C13 1.543(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.527(9) . ?
C16 C19 1.528(12) . ?
C16 C18 1.529(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.529(11) . ?
C20 C23 1.544(11) . ?
C20 C21 1.549(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.390(12) . ?
C24 C25 1.397(11) . ?
C24 C30 1.467(9) . ?
C25 C26 1.382(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(11) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C32 1.487(10) . ?
C32 C33 1.367(11) . ?
C32 C37 1.379(11) . ?
C33 C34 1.392(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.363(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(12) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.393(9) . ?
C38 C39 1.400(9) . ?
C38 B1 1.637(9) . ?
C39 C40 1.394(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(11) . ?
C40 C44 1.484(11) . ?
C41 C42 1.378(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.405(9) . ?
C42 C45 1.492(11) . ?
C43 H43 0.9500 . ?
C46 C51 1.393(9) . ?
C46 C47 1.402(9) . ?
C46 B1 1.640(10) . ?
C47 C48 1.386(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(9) . ?
C48 C52 1.487(10) . ?
C49 C50 1.382(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(9) . ?
C50 C53 1.506(9) . ?
C51 H51 0.9500 . ?
C54 C59 1.397(9) . ?
C54 C55 1.415(10) . ?
C54 B1 1.628(11) . ?
C55 C56 1.383(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.358(11) . ?
C56 C60 1.475(12) . ?
C57 C58 1.426(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.366(12) . ?
C58 C61 1.512(13) . ?
C59 H59 0.9500 . ?
C62 C63 1.387(9) . ?
C62 C67 1.414(10) . ?
C62 B1 1.652(9) . ?
C63 C64 1.388(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(11) . ?
C64 C68 1.494(10) . ?
C65 C66 1.378(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.370(9) . ?
C66 C69 1.463(13) . ?
C67 H67 0.9500 . ?

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
N2 Mo1 O3 100.2(2) . . ?
N2 Mo1 C31 103.6(3) . . ?
O3 Mo1 C31 36.0(2) . . ?
N2 Mo1 N1 99.6(2) . . ?
O3 Mo1 N1 150.7(2) . . ?
C31 Mo1 N1 152.5(2) . . ?
N2 Mo1 O1 174.0(2) . . ?
O3 Mo1 O1 78.55(17) . . ?
C31 Mo1 O1 71.9(2) . . ?
N1 Mo1 O1 83.79(18) . . ?
N2 Mo1 P1 99.5(2) . . ?
O3 Mo1 P1 79.08(15) . . ?
C31 Mo1 P1 113.54(18) . . ?
N1 Mo1 P1 76.47(15) . . ?
O1 Mo1 P1 85.98(13) . . ?
N2 Mo1 P2 86.5(2) . . ?
O3 Mo1 P2 126.97(15) . . ?
C31 Mo1 P2 91.08(19) . . ?
N1 Mo1 P2 75.65(15) . . ?
O1 Mo1 P2 89.68(12) . . ?
P1 Mo1 P2 152.09(6) . . ?
C1 P1 C8 107.7(4) . . ?
C1 P1 C12 103.5(3) . . ?
C8 P1 C12 112.1(4) . . ?
C1 P1 Mo1 95.6(2) . . ?
C8 P1 Mo1 112.4(2) . . ?
C12 P1 Mo1 122.6(3) . . ?
C7 P2 C20 105.0(3) . . ?
C7 P2 C16 100.9(3) . . ?
C20 P2 C16 110.0(4) . . ?
C7 P2 Mo1 92.6(2) . . ?
C20 P2 Mo1 120.4(2) . . ?
C16 P2 Mo1 121.9(3) . . ?
C30 O1 Mo1 114.5(4) . . ?
C30 O2 C31 117.3(5) . . ?
C31 O3 Mo1 77.3(4) . . ?
C6 N1 C2 118.0(6) . . ?
C6 N1 Mo1 120.5(4) . . ?
C2 N1 Mo1 121.3(4) . . ?
C2 C1 P1 113.0(5) . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C3 120.9(6) . . ?
N1 C2 C1 118.2(6) . . ?
C3 C2 C1 120.9(6) . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.5(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 121.4(7) . . ?
N1 C6 C7 118.3(6) . . ?
C5 C6 C7 120.3(6) . . ?
C6 C7 P2 112.1(4) . . ?
C6 C7 H7A 109.2 . . ?
P2 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
P2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C10 C8 C9 108.9(7) . . ?
C10 C8 C11 108.7(6) . . ?
C9 C8 C11 108.0(6) . . ?
C10 C8 P1 114.6(5) . . ?
C9 C8 P1 107.4(5) . . ?
C11 C8 P1 109.0(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 C14 109.5(7) . . ?
C15 C12 C13 106.9(6) . . ?
C14 C12 C13 109.3(7) . . ?
C15 C12 P1 109.3(5) . . ?
C14 C12 P1 109.5(5) . . ?
C13 C12 P1 112.3(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 110.0(6) . . ?
C17 C16 C18 107.2(6) . . ?
C19 C16 C18 107.5(7) . . ?
C17 C16 P2 112.3(6) . . ?
C19 C16 P2 111.4(5) . . ?
C18 C16 P2 108.2(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C23 109.0(7) . . ?
C22 C20 C21 108.7(6) . . ?
C23 C20 C21 106.3(7) . . ?
C22 C20 P2 110.0(5) . . ?
C23 C20 P2 114.4(5) . . ?
C21 C20 P2 108.2(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 120.9(7) . . ?
C29 C24 C30 121.9(7) . . ?
C25 C24 C30 117.2(7) . . ?
C26 C25 C24 119.2(9) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 119.7(9) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.1(9) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 119.5(9) . . ?
C28 C29 H29 120.3 . . ?
C24 C29 H29 120.3 . . ?
O1 C30 O2 121.3(6) . . ?
O1 C30 C24 124.0(7) . . ?
O2 C30 C24 114.7(6) . . ?
O3 C31 C32 119.3(6) . . ?
O3 C31 O2 112.3(5) . . ?
C32 C31 O2 108.3(6) . . ?
O3 C31 Mo1 66.6(4) . . ?
C32 C31 Mo1 130.4(5) . . ?
O2 C31 Mo1 113.6(4) . . ?
C33 C32 C37 120.0(7) . . ?
C33 C32 C31 122.7(7) . . ?
C37 C32 C31 117.3(7) . . ?
C32 C33 C34 119.6(8) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 119.8(9) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 121.6(9) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 118.0(9) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C32 C37 C36 121.1(9) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C43 C38 C39 115.5(6) . . ?
C43 C38 B1 122.2(6) . . ?
C39 C38 B1 121.6(6) . . ?
C40 C39 C38 121.8(7) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C41 C40 C39 121.5(6) . . ?
C41 C40 C44 120.3(7) . . ?
C39 C40 C44 118.2(7) . . ?
C42 C41 C40 118.0(6) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
C41 C42 C43 120.3(7) . . ?
C41 C42 C45 121.1(6) . . ?
C43 C42 C45 118.5(6) . . ?
C38 C43 C42 122.8(6) . . ?
C38 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
F2 C44 F3 106.8(9) . . ?
F2 C44 F1 108.5(9) . . ?
F3 C44 F1 102.2(8) . . ?
F2 C44 C40 114.3(8) . . ?
F3 C44 C40 113.1(8) . . ?
F1 C44 C40 111.2(8) . . ?
F5 C45 F4 105.7(7) . . ?
F5 C45 F6 107.8(7) . . ?
F4 C45 F6 104.8(7) . . ?
F5 C45 C42 112.7(7) . . ?
F4 C45 C42 112.7(6) . . ?
F6 C45 C42 112.5(6) . . ?
C51 C46 C47 114.9(6) . . ?
C51 C46 B1 122.7(5) . . ?
C47 C46 B1 122.2(5) . . ?
C48 C47 C46 122.8(6) . . ?
C48 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C47 C48 C49 120.8(6) . . ?
C47 C48 C52 118.8(6) . . ?
C49 C48 C52 120.4(6) . . ?
C50 C49 C48 117.3(6) . . ?
C50 C49 H49 121.4 . . ?
C48 C49 H49 121.4 . . ?
C49 C50 C51 121.2(6) . . ?
C49 C50 C53 119.7(6) . . ?
C51 C50 C53 119.1(6) . . ?
C50 C51 C46 122.8(6) . . ?
C50 C51 H51 118.6 . . ?
C46 C51 H51 118.6 . . ?
F9 C52 F8 105.7(6) . . ?
F9 C52 F7 106.7(6) . . ?
F8 C52 F7 106.0(6) . . ?
F9 C52 C48 114.3(6) . . ?
F8 C52 C48 112.3(6) . . ?
F7 C52 C48 111.3(6) . . ?
F10 C53 F12 107.8(6) . . ?
F10 C53 F11 106.2(6) . . ?
F12 C53 F11 104.9(6) . . ?
F10 C53 C50 113.4(6) . . ?
F12 C53 C50 112.5(6) . . ?
F11 C53 C50 111.4(6) . . ?
C59 C54 C55 114.8(7) . . ?
C59 C54 B1 120.5(6) . . ?
C55 C54 B1 124.6(6) . . ?
C56 C55 C54 122.6(6) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C57 C56 C55 121.0(7) . . ?
C57 C56 C60 120.4(8) . . ?
C55 C56 C60 118.5(7) . . ?
C56 C57 C58 118.4(7) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
C59 C58 C57 119.6(7) . . ?
C59 C58 C61 119.2(9) . . ?
C57 C58 C61 121.2(9) . . ?
C58 C59 C54 123.6(8) . . ?
C58 C59 H59 118.2 . . ?
C54 C59 H59 118.2 . . ?
F13 C60 F15 108.4(9) . . ?
F13 C60 F14 104.8(8) . . ?
F15 C60 F14 100.2(7) . . ?
F13 C60 C56 114.0(8) . . ?
F15 C60 C56 114.2(8) . . ?
F14 C60 C56 114.0(8) . . ?
F16 C61 F18 125.2(13) . . ?
F16 C61 F17 87.1(11) . . ?
F18 C61 F17 97.3(12) . . ?
F16 C61 C58 117.5(12) . . ?
F18 C61 C58 112.7(11) . . ?
F17 C61 C58 108.0(11) . . ?
C63 C62 C67 115.0(6) . . ?
C63 C62 B1 125.3(6) . . ?
C67 C62 B1 119.3(6) . . ?
C62 C63 C64 122.9(7) . . ?
C62 C63 H63 118.5 . . ?
C64 C63 H63 118.5 . . ?
C65 C64 C63 120.0(6) . . ?
C65 C64 C68 119.0(7) . . ?
C63 C64 C68 120.9(7) . . ?
C66 C65 C64 118.7(6) . . ?
C66 C65 H65 120.7 . . ?
C64 C65 H65 120.7 . . ?
C67 C66 C65 120.6(7) . . ?
C67 C66 C69 119.4(7) . . ?
C65 C66 C69 119.9(6) . . ?
C66 C67 C62 122.8(7) . . ?
C66 C67 H67 118.6 . . ?
C62 C67 H67 118.6 . . ?
F20 C68 F21 107.4(7) . . ?
F20 C68 F19 103.0(7) . . ?
F21 C68 F19 106.1(7) . . ?
F20 C68 C64 114.0(7) . . ?
F21 C68 C64 112.7(6) . . ?
F19 C68 C64 112.7(7) . . ?
F24 C69 F23 122.9(9) . . ?
F24 C69 F22 94.0(9) . . ?
F23 C69 F22 92.6(10) . . ?
F24 C69 C66 113.3(10) . . ?
F23 C69 C66 114.7(8) . . ?
F22 C69 C66 114.7(8) . . ?
C54 B1 C38 114.9(5) . . ?
C54 B1 C46 105.6(6) . . ?
C38 B1 C46 111.3(5) . . ?
C54 B1 C62 111.9(5) . . ?
C38 B1 C62 103.8(5) . . ?
C46 B1 C62 109.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 P1 C1 C2 75.6(6) . . . . ?
C12 P1 C1 C2 -165.6(6) . . . . ?
Mo1 P1 C1 C2 -40.1(5) . . . . ?
C6 N1 C2 C3 3.9(9) . . . . ?
Mo1 N1 C2 C3 179.2(5) . . . . ?
C6 N1 C2 C1 -176.4(6) . . . . ?
Mo1 N1 C2 C1 -1.1(8) . . . . ?
P1 C1 C2 N1 32.2(8) . . . . ?
P1 C1 C2 C3 -148.1(6) . . . . ?
N1 C2 C3 C4 -4.6(11) . . . . ?
C1 C2 C3 C4 175.7(7) . . . . ?
C2 C3 C4 C5 3.3(12) . . . . ?
C3 C4 C5 C6 -1.4(12) . . . . ?
C2 N1 C6 C5 -2.0(9) . . . . ?
Mo1 N1 C6 C5 -177.3(5) . . . . ?
C2 N1 C6 C7 178.9(6) . . . . ?
Mo1 N1 C6 C7 3.6(8) . . . . ?
C4 C5 C6 N1 0.7(11) . . . . ?
C4 C5 C6 C7 179.8(7) . . . . ?
N1 C6 C7 P2 34.0(8) . . . . ?
C5 C6 C7 P2 -145.1(6) . . . . ?
C20 P2 C7 C6 77.6(5) . . . . ?
C16 P2 C7 C6 -168.0(5) . . . . ?
Mo1 P2 C7 C6 -44.9(5) . . . . ?
C1 P1 C8 C10 72.4(6) . . . . ?
C12 P1 C8 C10 -40.8(7) . . . . ?
Mo1 P1 C8 C10 176.4(5) . . . . ?
C1 P1 C8 C9 -48.7(6) . . . . ?
C12 P1 C8 C9 -161.9(5) . . . . ?
Mo1 P1 C8 C9 55.3(6) . . . . ?
C1 P1 C8 C11 -165.5(5) . . . . ?
C12 P1 C8 C11 81.3(6) . . . . ?
Mo1 P1 C8 C11 -61.5(6) . . . . ?
C1 P1 C12 C15 71.4(6) . . . . ?
C8 P1 C12 C15 -172.8(5) . . . . ?
Mo1 P1 C12 C15 -34.4(7) . . . . ?
C1 P1 C12 C14 -168.6(6) . . . . ?
C8 P1 C12 C14 -52.9(7) . . . . ?
Mo1 P1 C12 C14 85.5(7) . . . . ?
C1 P1 C12 C13 -47.0(7) . . . . ?
C8 P1 C12 C13 68.7(6) . . . . ?
Mo1 P1 C12 C13 -152.9(5) . . . . ?
C7 P2 C16 C17 -34.9(6) . . . . ?
C20 P2 C16 C17 75.6(6) . . . . ?
Mo1 P2 C16 C17 -134.9(5) . . . . ?
C7 P2 C16 C19 -158.8(6) . . . . ?
C20 P2 C16 C19 -48.3(7) . . . . ?
Mo1 P2 C16 C19 101.2(6) . . . . ?
C7 P2 C16 C18 83.3(6) . . . . ?
C20 P2 C16 C18 -166.2(5) . . . . ?
Mo1 P2 C16 C18 -16.8(6) . . . . ?
C7 P2 C20 C22 -174.3(5) . . . . ?
C16 P2 C20 C22 77.8(6) . . . . ?
Mo1 P2 C20 C22 -72.1(6) . . . . ?
C7 P2 C20 C23 62.6(7) . . . . ?
C16 P2 C20 C23 -45.2(8) . . . . ?
Mo1 P2 C20 C23 164.8(6) . . . . ?
C7 P2 C20 C21 -55.6(6) . . . . ?
C16 P2 C20 C21 -163.5(5) . . . . ?
Mo1 P2 C20 C21 46.6(6) . . . . ?
C29 C24 C25 C26 2.8(11) . . . . ?
C30 C24 C25 C26 -178.7(6) . . . . ?
C24 C25 C26 C27 -2.9(11) . . . . ?
C25 C26 C27 C28 1.3(13) . . . . ?
C26 C27 C28 C29 0.7(13) . . . . ?
C27 C28 C29 C24 -0.8(12) . . . . ?
C25 C24 C29 C28 -0.9(11) . . . . ?
C30 C24 C29 C28 -179.4(7) . . . . ?
Mo1 O1 C30 O2 2.9(8) . . . . ?
Mo1 O1 C30 C24 -176.3(5) . . . . ?
C31 O2 C30 O1 6.5(9) . . . . ?
C31 O2 C30 C24 -174.3(5) . . . . ?
C29 C24 C30 O1 178.5(7) . . . . ?
C25 C24 C30 O1 0.0(10) . . . . ?
C29 C24 C30 O2 -0.7(9) . . . . ?
C25 C24 C30 O2 -179.3(6) . . . . ?
Mo1 O3 C31 C32 124.5(6) . . . . ?
Mo1 O3 C31 O2 -107.1(5) . . . . ?
C30 O2 C31 O3 60.3(7) . . . . ?
C30 O2 C31 C32 -165.8(6) . . . . ?
C30 O2 C31 Mo1 -13.0(7) . . . . ?
O3 C31 C32 C33 149.4(7) . . . . ?
O2 C31 C32 C33 19.2(9) . . . . ?
Mo1 C31 C32 C33 -127.5(7) . . . . ?
O3 C31 C32 C37 -31.6(9) . . . . ?
O2 C31 C32 C37 -161.8(6) . . . . ?
Mo1 C31 C32 C37 51.5(9) . . . . ?
C37 C32 C33 C34 -0.8(11) . . . . ?
C31 C32 C33 C34 178.2(7) . . . . ?
C32 C33 C34 C35 -1.1(12) . . . . ?
C33 C34 C35 C36 2.8(13) . . . . ?
C34 C35 C36 C37 -2.6(14) . . . . ?
C33 C32 C37 C36 0.9(11) . . . . ?
C31 C32 C37 C36 -178.1(7) . . . . ?
C35 C36 C37 C32 0.8(12) . . . . ?
C43 C38 C39 C40 3.4(10) . . . . ?
B1 C38 C39 C40 174.1(6) . . . . ?
C38 C39 C40 C41 -2.5(11) . . . . ?
C38 C39 C40 C44 179.3(8) . . . . ?
C39 C40 C41 C42 -0.4(11) . . . . ?
C44 C40 C41 C42 177.7(8) . . . . ?
C40 C41 C42 C43 2.2(10) . . . . ?
C40 C41 C42 C45 -175.8(7) . . . . ?
C39 C38 C43 C42 -1.6(9) . . . . ?
B1 C38 C43 C42 -172.3(6) . . . . ?
C41 C42 C43 C38 -1.2(10) . . . . ?
C45 C42 C43 C38 176.8(6) . . . . ?
C41 C40 C44 F2 12.5(14) . . . . ?
C39 C40 C44 F2 -169.3(10) . . . . ?
C41 C40 C44 F3 135.0(8) . . . . ?
C39 C40 C44 F3 -46.8(11) . . . . ?
C41 C40 C44 F1 -110.7(9) . . . . ?
C39 C40 C44 F1 67.4(11) . . . . ?
C41 C42 C45 F5 -7.6(11) . . . . ?
C43 C42 C45 F5 174.4(7) . . . . ?
C41 C42 C45 F4 112.0(8) . . . . ?
C43 C42 C45 F4 -66.0(9) . . . . ?
C41 C42 C45 F6 -129.8(7) . . . . ?
C43 C42 C45 F6 52.3(9) . . . . ?
C51 C46 C47 C48 -4.3(10) . . . . ?
B1 C46 C47 C48 -179.9(6) . . . . ?
C46 C47 C48 C49 4.3(11) . . . . ?
C46 C47 C48 C52 -176.5(7) . . . . ?
C47 C48 C49 C50 -2.6(10) . . . . ?
C52 C48 C49 C50 178.2(6) . . . . ?
C48 C49 C50 C51 1.3(10) . . . . ?
C48 C49 C50 C53 -179.9(7) . . . . ?
C49 C50 C51 C46 -1.7(11) . . . . ?
C53 C50 C51 C46 179.5(7) . . . . ?
C47 C46 C51 C50 3.0(10) . . . . ?
B1 C46 C51 C50 178.6(7) . . . . ?
C47 C48 C52 F9 -174.4(7) . . . . ?
C49 C48 C52 F9 4.8(10) . . . . ?
C47 C48 C52 F8 65.2(9) . . . . ?
C49 C48 C52 F8 -115.6(7) . . . . ?
C47 C48 C52 F7 -53.5(9) . . . . ?
C49 C48 C52 F7 125.8(7) . . . . ?
C49 C50 C53 F10 20.6(10) . . . . ?
C51 C50 C53 F10 -160.6(7) . . . . ?
C49 C50 C53 F12 143.3(7) . . . . ?
C51 C50 C53 F12 -37.8(10) . . . . ?
C49 C50 C53 F11 -99.2(8) . . . . ?
C51 C50 C53 F11 79.7(8) . . . . ?
C59 C54 C55 C56 0.1(11) . . . . ?
B1 C54 C55 C56 175.9(7) . . . . ?
C54 C55 C56 C57 -2.6(11) . . . . ?
C54 C55 C56 C60 -178.4(7) . . . . ?
C55 C56 C57 C58 2.4(12) . . . . ?
C60 C56 C57 C58 178.2(8) . . . . ?
C56 C57 C58 C59 0.1(13) . . . . ?
C56 C57 C58 C61 178.9(9) . . . . ?
C57 C58 C59 C54 -2.8(13) . . . . ?
C61 C58 C59 C54 178.5(9) . . . . ?
C55 C54 C59 C58 2.6(12) . . . . ?
B1 C54 C59 C58 -173.4(7) . . . . ?
C57 C56 C60 F13 28.8(12) . . . . ?
C55 C56 C60 F13 -155.3(8) . . . . ?
C57 C56 C60 F15 -96.5(10) . . . . ?
C55 C56 C60 F15 79.4(10) . . . . ?
C57 C56 C60 F14 149.1(8) . . . . ?
C55 C56 C60 F14 -35.0(11) . . . . ?
C59 C58 C61 F16 -18.5(16) . . . . ?
C57 C58 C61 F16 162.8(11) . . . . ?
C59 C58 C61 F18 -175.9(10) . . . . ?
C57 C58 C61 F18 5.4(16) . . . . ?
C59 C58 C61 F17 77.8(14) . . . . ?
C57 C58 C61 F17 -100.9(13) . . . . ?
C67 C62 C63 C64 -2.0(9) . . . . ?
B1 C62 C63 C64 -174.7(6) . . . . ?
C62 C63 C64 C65 1.6(10) . . . . ?
C62 C63 C64 C68 -178.8(7) . . . . ?
C63 C64 C65 C66 -1.4(11) . . . . ?
C68 C64 C65 C66 179.0(7) . . . . ?
C64 C65 C66 C67 1.7(11) . . . . ?
C64 C65 C66 C69 -175.0(8) . . . . ?
C65 C66 C67 C62 -2.3(11) . . . . ?
C69 C66 C67 C62 174.4(7) . . . . ?
C63 C62 C67 C66 2.3(9) . . . . ?
B1 C62 C67 C66 175.5(6) . . . . ?
C65 C64 C68 F20 89.1(9) . . . . ?
C63 C64 C68 F20 -90.5(10) . . . . ?
C65 C64 C68 F21 -33.8(11) . . . . ?
C63 C64 C68 F21 146.7(8) . . . . ?
C65 C64 C68 F19 -154.0(7) . . . . ?
C63 C64 C68 F19 26.5(10) . . . . ?
C67 C66 C69 F24 63.1(12) . . . . ?
C65 C66 C69 F24 -120.2(10) . . . . ?
C67 C66 C69 F23 -148.8(9) . . . . ?
C65 C66 C69 F23 28.0(13) . . . . ?
C67 C66 C69 F22 -43.3(11) . . . . ?
C65 C66 C69 F22 133.5(8) . . . . ?
C59 C54 B1 C38 -164.1(6) . . . . ?
C55 C54 B1 C38 20.3(9) . . . . ?
C59 C54 B1 C46 72.8(7) . . . . ?
C55 C54 B1 C46 -102.8(7) . . . . ?
C59 C54 B1 C62 -46.0(9) . . . . ?
C55 C54 B1 C62 138.4(6) . . . . ?
C43 C38 B1 C54 -150.8(6) . . . . ?
C39 C38 B1 C54 39.1(8) . . . . ?
C43 C38 B1 C46 -30.8(8) . . . . ?
C39 C38 B1 C46 159.0(6) . . . . ?
C43 C38 B1 C62 86.7(7) . . . . ?
C39 C38 B1 C62 -83.4(7) . . . . ?
C51 C46 B1 C54 -89.7(7) . . . . ?
C47 C46 B1 C54 85.5(7) . . . . ?
C51 C46 B1 C38 145.0(6) . . . . ?
C47 C46 B1 C38 -39.8(9) . . . . ?
C51 C46 B1 C62 30.8(9) . . . . ?
C47 C46 B1 C62 -153.9(6) . . . . ?
C63 C62 B1 C54 -26.8(9) . . . . ?
C67 C62 B1 C54 160.8(6) . . . . ?
C63 C62 B1 C38 97.7(7) . . . . ?
C67 C62 B1 C38 -74.7(7) . . . . ?
C63 C62 B1 C46 -143.4(6) . . . . ?
C67 C62 B1 C46 44.2(8) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2123065'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki TANABE'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H42 Mo N2 O P2'
_chemical_formula_moiety         'C24 H42 Mo N2 O P2'
_chemical_formula_weight         532.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.1322(4)
_cell_length_b                   10.9355(4)
_cell_length_c                   15.4225(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.881(3)
_cell_angle_gamma                90.0000
_cell_volume                     2688.12(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11417
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.19
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.994
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.151
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120.00
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_T_max  0.910

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            27342
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_theta_max         31.476
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7443
_reflns_number_gt                5434
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2131
_refine_ls_wR_factor_gt          0.2015
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7443
_refine_ls_number_parameters     283
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1091P)²+3.2213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.28447(2) 0.57254(4) 0.27131(2) 0.03276(14) Uani 1 1 d . . . . .
P1 P 0.37498(7) 0.75012(11) 0.32622(8) 0.0346(3) Uani 1 1 d . . . . .
P2 P 0.14916(7) 0.48186(12) 0.19558(7) 0.0343(3) Uani 1 1 d . . . . .
O1 O 0.2943(2) 0.4137(4) 0.4439(2) 0.0503(9) Uani 1 1 d . . . . .
N1 N 0.2395(2) 0.7190(3) 0.1760(2) 0.0341(8) Uani 1 1 d . . . . .
N2 N 0.3572(2) 0.4882(4) 0.2344(3) 0.0448(9) Uani 1 1 d . . . . .
C1 C 0.3726(3) 0.8263(5) 0.2198(3) 0.0377(9) Uani 1 1 d . . . . .
H1A H 0.391022 0.912264 0.229033 0.045 Uiso 1 1 calc R U . . .
H1B H 0.411614 0.784604 0.185789 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2850(3) 0.8225(4) 0.1694(3) 0.0354(9) Uani 1 1 d . . . . .
C3 C 0.2556(3) 0.9208(4) 0.1180(3) 0.0396(10) Uani 1 1 d . . . . .
H3 H 0.288785 0.992354 0.116887 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1754(3) 0.9137(4) 0.0672(3) 0.0410(10) Uani 1 1 d . . . . .
H4 H 0.153628 0.980807 0.031636 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1297(3) 0.8108(5) 0.0694(3) 0.0398(10) Uani 1 1 d . . . . .
H5 H 0.076054 0.805765 0.034058 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1602(3) 0.7079(4) 0.1241(3) 0.0379(10) Uani 1 1 d . . . . .
C7 C 0.1115(3) 0.6038(5) 0.1258(3) 0.0397(10) Uani 1 1 d . . . . .
H7 H 0.058258 0.598313 0.089695 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4892(3) 0.7230(5) 0.3682(4) 0.0463(12) Uani 1 1 d . . . . .
C9 C 0.5315(3) 0.6777(5) 0.2914(4) 0.0528(13) Uani 1 1 d . . . . .
H9A H 0.497468 0.612503 0.260125 0.063 Uiso 1 1 calc R U . . .
H9B H 0.587448 0.646039 0.314082 0.063 Uiso 1 1 calc R U . . .
H9C H 0.536390 0.745672 0.251136 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5359(3) 0.8386(6) 0.4049(4) 0.0524(13) Uani 1 1 d . . . . .
H10A H 0.595430 0.819555 0.423127 0.063 Uiso 1 1 calc R U . . .
H10B H 0.511843 0.868155 0.455643 0.063 Uiso 1 1 calc R U . . .
H10C H 0.530343 0.902068 0.359516 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4963(3) 0.6235(6) 0.4369(4) 0.0642(18) Uani 1 1 d . . . . .
H11A H 0.466758 0.648862 0.484914 0.077 Uiso 1 1 calc R U . . .
H11B H 0.555559 0.609064 0.459902 0.077 Uiso 1 1 calc R U . . .
H11C H 0.471100 0.548052 0.410530 0.077 Uiso 1 1 calc R U . . .
C12 C 0.3263(3) 0.8610(5) 0.3958(3) 0.0414(10) Uani 1 1 d . . . . .
C13 C 0.3493(4) 0.9948(5) 0.3823(4) 0.0521(13) Uani 1 1 d . . . . .
H13A H 0.322787 1.046968 0.421715 0.062 Uiso 1 1 calc R U . . .
H13B H 0.329610 1.018461 0.321283 0.062 Uiso 1 1 calc R U . . .
H13C H 0.410403 1.004442 0.395132 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3467(3) 0.8244(6) 0.4930(3) 0.0546(14) Uani 1 1 d . . . . .
H14A H 0.406496 0.837923 0.513970 0.065 Uiso 1 1 calc R U . . .
H14B H 0.333341 0.737756 0.499503 0.065 Uiso 1 1 calc R U . . .
H14C H 0.313270 0.874147 0.527638 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2301(3) 0.8493(6) 0.3699(4) 0.0499(12) Uani 1 1 d . . . . .
H15A H 0.214462 0.866510 0.307111 0.060 Uiso 1 1 calc R U . . .
H15B H 0.202144 0.907816 0.403851 0.060 Uiso 1 1 calc R U . . .
H15C H 0.212637 0.766036 0.382237 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1625(3) 0.3439(5) 0.1266(3) 0.0406(10) Uani 1 1 d . . . . .
C17 C 0.2128(3) 0.3877(6) 0.0552(3) 0.0503(12) Uani 1 1 d . . . . .
H17A H 0.266032 0.423328 0.083049 0.060 Uiso 1 1 calc R U . . .
H17B H 0.180262 0.449573 0.018564 0.060 Uiso 1 1 calc R U . . .
H17C H 0.223929 0.318158 0.018690 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2132(3) 0.2439(5) 0.1804(4) 0.0519(13) Uani 1 1 d . . . . .
H18A H 0.230502 0.182161 0.140662 0.062 Uiso 1 1 calc R U . . .
H18B H 0.178587 0.205299 0.219568 0.062 Uiso 1 1 calc R U . . .
H18C H 0.263122 0.280097 0.215274 0.062 Uiso 1 1 calc R U . . .
C19 C 0.0781(3) 0.2924(5) 0.0801(4) 0.0491(12) Uani 1 1 d . . . . .
H19A H 0.048386 0.252959 0.123415 0.059 Uiso 1 1 calc R U . . .
H19B H 0.088540 0.232349 0.035922 0.059 Uiso 1 1 calc R U . . .
H19C H 0.043758 0.359303 0.051543 0.059 Uiso 1 1 calc R U . . .
C20 C 0.0656(3) 0.4551(5) 0.2669(3) 0.0402(10) Uani 1 1 d . . . . .
C21 C 0.0745(3) 0.5632(5) 0.3304(4) 0.0468(12) Uani 1 1 d . . . . .
H21A H 0.130432 0.562053 0.365673 0.056 Uiso 1 1 calc R U . . .
H21B H 0.031841 0.557108 0.369074 0.056 Uiso 1 1 calc R U . . .
H21C H 0.066764 0.639718 0.297037 0.056 Uiso 1 1 calc R U . . .
C22 C 0.0800(3) 0.3359(5) 0.3194(4) 0.0492(12) Uani 1 1 d . . . . .
H22A H 0.041055 0.331828 0.362201 0.059 Uiso 1 1 calc R U . . .
H22B H 0.137842 0.333542 0.350256 0.059 Uiso 1 1 calc R U . . .
H22C H 0.070315 0.265996 0.279325 0.059 Uiso 1 1 calc R U . . .
C23 C -0.0239(3) 0.4572(5) 0.2160(3) 0.0465(12) Uani 1 1 d . . . . .
H23A H -0.064276 0.454272 0.257369 0.056 Uiso 1 1 calc R U . . .
H23B H -0.032340 0.386193 0.176807 0.056 Uiso 1 1 calc R U . . .
H23C H -0.032417 0.532404 0.181187 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2902(3) 0.4736(5) 0.3832(3) 0.0386(10) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.660(4) . ?
Mo1 C24 2.027(5) . ?
Mo1 N1 2.219(4) . ?
Mo1 P1 2.4977(12) . ?
Mo1 P2 2.5150(11) . ?
P1 C1 1.836(5) . ?
P1 C12 1.870(5) . ?
P1 C8 1.880(5) . ?
P2 C7 1.762(5) . ?
P2 C16 1.877(5) . ?
P2 C20 1.889(5) . ?
O1 C24 1.136(6) . ?
N1 C2 1.362(6) . ?
N1 C6 1.405(5) . ?
C1 C2 1.504(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.376(6) . ?
C3 C4 1.408(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.348(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.447(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(7) . ?
C7 H7 0.9500 . ?
C8 C11 1.511(7) . ?
C8 C10 1.535(7) . ?
C8 C9 1.536(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.531(8) . ?
C12 C14 1.539(7) . ?
C12 C15 1.547(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.531(7) . ?
C16 C17 1.541(7) . ?
C16 C19 1.544(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.527(7) . ?
C20 C22 1.534(7) . ?
C20 C23 1.535(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
N2 Mo1 C24 93.1(2) . . ?
N2 Mo1 N1 110.48(18) . . ?
C24 Mo1 N1 156.42(17) . . ?
N2 Mo1 P1 98.11(15) . . ?
C24 Mo1 P1 100.31(14) . . ?
N1 Mo1 P1 77.15(10) . . ?
N2 Mo1 P2 103.31(15) . . ?
C24 Mo1 P2 96.14(13) . . ?
N1 Mo1 P2 78.78(10) . . ?
P1 Mo1 P2 152.13(4) . . ?
C1 P1 C12 105.4(2) . . ?
C1 P1 C8 105.3(2) . . ?
C12 P1 C8 112.4(2) . . ?
C1 P1 Mo1 96.83(15) . . ?
C12 P1 Mo1 115.04(15) . . ?
C8 P1 Mo1 118.99(18) . . ?
C7 P2 C16 108.7(2) . . ?
C7 P2 C20 105.2(2) . . ?
C16 P2 C20 111.1(2) . . ?
C7 P2 Mo1 100.26(16) . . ?
C16 P2 Mo1 114.37(15) . . ?
C20 P2 Mo1 115.89(15) . . ?
C2 N1 C6 118.9(4) . . ?
C2 N1 Mo1 121.6(3) . . ?
C6 N1 Mo1 119.4(3) . . ?
C2 C1 P1 109.7(3) . . ?
C2 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 123.3(4) . . ?
N1 C2 C1 117.3(4) . . ?
C3 C2 C1 119.3(4) . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 N1 122.0(4) . . ?
C7 C6 C5 120.4(4) . . ?
N1 C6 C5 117.6(4) . . ?
C6 C7 P2 119.3(3) . . ?
C6 C7 H7 120.3 . . ?
P2 C7 H7 120.3 . . ?
C11 C8 C10 110.8(5) . . ?
C11 C8 C9 108.3(5) . . ?
C10 C8 C9 107.4(4) . . ?
C11 C8 P1 108.6(3) . . ?
C10 C8 P1 113.3(4) . . ?
C9 C8 P1 108.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 111.2(4) . . ?
C13 C12 C15 107.4(4) . . ?
C14 C12 C15 106.6(4) . . ?
C13 C12 P1 114.1(3) . . ?
C14 C12 P1 110.2(4) . . ?
C15 C12 P1 107.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 108.2(4) . . ?
C18 C16 C19 110.5(4) . . ?
C17 C16 C19 107.8(4) . . ?
C18 C16 P2 111.5(3) . . ?
C17 C16 P2 105.9(4) . . ?
C19 C16 P2 112.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 109.2(4) . . ?
C21 C20 C23 107.7(4) . . ?
C22 C20 C23 109.7(4) . . ?
C21 C20 P2 104.4(3) . . ?
C22 C20 P2 112.1(3) . . ?
C23 C20 P2 113.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 Mo1 176.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 P1 C1 C2 -75.9(4) . . . . ?
C8 P1 C1 C2 165.0(3) . . . . ?
Mo1 P1 C1 C2 42.4(3) . . . . ?
C6 N1 C2 C3 3.9(7) . . . . ?
Mo1 N1 C2 C3 -172.9(4) . . . . ?
C6 N1 C2 C1 -174.6(4) . . . . ?
Mo1 N1 C2 C1 8.6(5) . . . . ?
P1 C1 C2 N1 -37.7(5) . . . . ?
P1 C1 C2 C3 143.7(4) . . . . ?
N1 C2 C3 C4 -2.1(7) . . . . ?
C1 C2 C3 C4 176.4(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C2 N1 C6 C7 178.3(4) . . . . ?
Mo1 N1 C6 C7 -4.9(6) . . . . ?
C2 N1 C6 C5 -3.0(6) . . . . ?
Mo1 N1 C6 C5 173.9(3) . . . . ?
C4 C5 C6 C7 179.3(5) . . . . ?
C4 C5 C6 N1 0.5(7) . . . . ?
N1 C6 C7 P2 0.5(7) . . . . ?
C5 C6 C7 P2 -178.2(4) . . . . ?
C16 P2 C7 C6 -117.2(4) . . . . ?
C20 P2 C7 C6 123.7(4) . . . . ?
Mo1 P2 C7 C6 3.1(4) . . . . ?
C1 P1 C8 C11 -159.9(4) . . . . ?
C12 P1 C8 C11 85.8(5) . . . . ?
Mo1 P1 C8 C11 -52.9(5) . . . . ?
C1 P1 C8 C10 76.5(4) . . . . ?
C12 P1 C8 C10 -37.7(5) . . . . ?
Mo1 P1 C8 C10 -176.5(3) . . . . ?
C1 P1 C8 C9 -42.5(4) . . . . ?
C12 P1 C8 C9 -156.8(4) . . . . ?
Mo1 P1 C8 C9 64.5(4) . . . . ?
C1 P1 C12 C13 -38.2(4) . . . . ?
C8 P1 C12 C13 76.0(4) . . . . ?
Mo1 P1 C12 C13 -143.5(3) . . . . ?
C1 P1 C12 C14 -164.1(3) . . . . ?
C8 P1 C12 C14 -49.9(4) . . . . ?
Mo1 P1 C12 C14 90.6(3) . . . . ?
C1 P1 C12 C15 80.5(4) . . . . ?
C8 P1 C12 C15 -165.3(4) . . . . ?
Mo1 P1 C12 C15 -24.9(4) . . . . ?
C7 P2 C16 C18 167.1(4) . . . . ?
C20 P2 C16 C18 -77.5(4) . . . . ?
Mo1 P2 C16 C18 56.0(4) . . . . ?
C7 P2 C16 C17 49.7(4) . . . . ?
C20 P2 C16 C17 165.0(3) . . . . ?
Mo1 P2 C16 C17 -61.5(4) . . . . ?
C7 P2 C16 C19 -68.0(4) . . . . ?
C20 P2 C16 C19 47.4(4) . . . . ?
Mo1 P2 C16 C19 -179.1(3) . . . . ?
C7 P2 C20 C21 -73.2(4) . . . . ?
C16 P2 C20 C21 169.3(3) . . . . ?
Mo1 P2 C20 C21 36.6(4) . . . . ?
C7 P2 C20 C22 168.8(4) . . . . ?
C16 P2 C20 C22 51.3(4) . . . . ?
Mo1 P2 C20 C22 -81.5(4) . . . . ?
C7 P2 C20 C23 43.9(4) . . . . ?
C16 P2 C20 C23 -73.7(4) . . . . ?
Mo1 P2 C20 C23 153.6(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2123064'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki TANABE'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H43 Cl I Mo N O P2'
_chemical_formula_moiety         'C23 H43 Cl I Mo N O P2'
_chemical_formula_weight         669.84
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.0791(5)
_cell_length_b                   15.0104(4)
_cell_length_c                   15.3134(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.185(4)
_cell_angle_gamma                90.0000
_cell_volume                     2887.21(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13252
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      29.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.111
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352.00
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            25111
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_theta_max         30.830
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7237
_reflns_number_gt                5506
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1310
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7237
_refine_ls_number_parameters     283
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0624P)²+4.1602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.32802(3) 0.85300(2) 0.07391(2) 0.04671(12) Uani 1 1 d . . . . .
Mo1 Mo 0.39262(3) 0.70280(2) 0.18697(3) 0.03639(12) Uani 1 1 d . . . . .
Cl1 Cl 0.42722(11) 0.79618(9) 0.32371(10) 0.0532(3) Uani 1 1 d . . . . .
P1 P 0.21765(10) 0.64827(7) 0.21265(8) 0.0363(2) Uani 1 1 d . . . . .
P2 P 0.59044(10) 0.71014(8) 0.20484(9) 0.0386(3) Uani 1 1 d . . . . .
O1 O 0.3690(3) 0.6191(3) 0.0929(3) 0.0599(11) Uani 1 1 d . . . . .
N1 N 0.4507(3) 0.5945(2) 0.2840(3) 0.0375(8) Uani 1 1 d . . . . .
C1 C 0.2678(4) 0.5331(3) 0.2381(3) 0.0390(9) Uani 1 1 d . . . . .
H1A H 0.222951 0.501750 0.270768 0.047 Uiso 1 1 calc R U . . .
H1B H 0.261182 0.501233 0.180230 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3832(4) 0.5297(3) 0.2954(3) 0.0373(9) Uani 1 1 d . . . . .
C3 C 0.4166(4) 0.4608(3) 0.3568(3) 0.0410(10) Uani 1 1 d . . . . .
H3 H 0.367537 0.416699 0.364224 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5221(4) 0.4568(3) 0.4070(3) 0.0424(10) Uani 1 1 d . . . . .
H4 H 0.546389 0.409856 0.449325 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5919(4) 0.5216(3) 0.3953(3) 0.0428(10) Uani 1 1 d . . . . .
H5 H 0.664640 0.519772 0.429443 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5547(4) 0.5897(3) 0.3330(3) 0.0391(9) Uani 1 1 d . . . . .
C7 C 0.6305(4) 0.6610(3) 0.3200(3) 0.0429(10) Uani 1 1 d . . . . .
H7A H 0.702564 0.635013 0.331263 0.052 Uiso 1 1 calc R U . . .
H7B H 0.634180 0.708788 0.365380 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0973(4) 0.6335(3) 0.1113(3) 0.0433(11) Uani 1 1 d . . . . .
C9 C 0.0303(4) 0.7190(3) 0.0969(4) 0.0527(13) Uani 1 1 d . . . . .
H9A H 0.001932 0.728285 0.149087 0.063 Uiso 1 1 calc R U . . .
H9B H -0.028766 0.713398 0.041408 0.063 Uiso 1 1 calc R U . . .
H9C H 0.074922 0.769849 0.091117 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0278(4) 0.5527(3) 0.1199(4) 0.0530(13) Uani 1 1 d . . . . .
H10A H 0.069739 0.497953 0.124284 0.064 Uiso 1 1 calc R U . . .
H10B H -0.034049 0.549675 0.066355 0.064 Uiso 1 1 calc R U . . .
H10C H 0.003682 0.559239 0.174714 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1358(4) 0.6205(3) 0.0263(3) 0.0494(12) Uani 1 1 d . . . . .
H11A H 0.177569 0.672424 0.018107 0.059 Uiso 1 1 calc R U . . .
H11B H 0.074235 0.613705 -0.027097 0.059 Uiso 1 1 calc R U . . .
H11C H 0.180265 0.566908 0.033548 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1755(4) 0.6831(3) 0.3157(3) 0.0455(11) Uani 1 1 d . . . . .
C13 C 0.0745(5) 0.6377(4) 0.3256(4) 0.0551(13) Uani 1 1 d . . . . .
H13A H 0.082007 0.572901 0.322131 0.066 Uiso 1 1 calc R U . . .
H13B H 0.013100 0.657525 0.276637 0.066 Uiso 1 1 calc R U . . .
H13C H 0.063656 0.653481 0.384516 0.066 Uiso 1 1 calc R U . . .
C14 C 0.2671(5) 0.6573(3) 0.4013(3) 0.0501(12) Uani 1 1 d . . . . .
H14A H 0.334953 0.679713 0.394664 0.060 Uiso 1 1 calc R U . . .
H14B H 0.270597 0.592298 0.407503 0.060 Uiso 1 1 calc R U . . .
H14C H 0.253454 0.683613 0.455498 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1615(5) 0.7851(3) 0.3138(4) 0.0525(13) Uani 1 1 d . . . . .
H15A H 0.150753 0.805103 0.371487 0.063 Uiso 1 1 calc R U . . .
H15B H 0.099423 0.801539 0.263681 0.063 Uiso 1 1 calc R U . . .
H15C H 0.225279 0.813536 0.304872 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6344(4) 0.6281(3) 0.1285(4) 0.0486(12) Uani 1 1 d . . . . .
C17 C 0.5789(5) 0.6501(4) 0.0299(4) 0.0576(14) Uani 1 1 d . . . . .
H17A H 0.601702 0.708995 0.015176 0.069 Uiso 1 1 calc R U . . .
H17B H 0.501630 0.650125 0.020574 0.069 Uiso 1 1 calc R U . . .
H17C H 0.597416 0.605249 -0.009665 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5990(5) 0.5332(3) 0.1487(4) 0.0520(12) Uani 1 1 d . . . . .
H18A H 0.614184 0.490671 0.105324 0.062 Uiso 1 1 calc R U . . .
H18B H 0.522381 0.533267 0.142697 0.062 Uiso 1 1 calc R U . . .
H18C H 0.637969 0.515729 0.210674 0.062 Uiso 1 1 calc R U . . .
C19 C 0.7554(5) 0.6233(4) 0.1437(5) 0.0632(16) Uani 1 1 d . . . . .
H19A H 0.781331 0.681000 0.128709 0.076 Uiso 1 1 calc R U . . .
H19B H 0.771900 0.577045 0.104592 0.076 Uiso 1 1 calc R U . . .
H19C H 0.790135 0.608972 0.207515 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6747(4) 0.8148(3) 0.2190(4) 0.0486(12) Uani 1 1 d . . . . .
C21 C 0.6234(4) 0.8853(3) 0.2651(4) 0.0521(12) Uani 1 1 d . . . . .
H21A H 0.550148 0.896118 0.228267 0.063 Uiso 1 1 calc R U . . .
H21B H 0.664227 0.940797 0.271159 0.063 Uiso 1 1 calc R U . . .
H21C H 0.622745 0.864213 0.325535 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6733(5) 0.8507(4) 0.1252(4) 0.0613(15) Uani 1 1 d . . . . .
H22A H 0.599482 0.856131 0.087609 0.074 Uiso 1 1 calc R U . . .
H22B H 0.711899 0.809568 0.096051 0.074 Uiso 1 1 calc R U . . .
H22C H 0.707600 0.909294 0.131818 0.074 Uiso 1 1 calc R U . . .
C23 C 0.7898(4) 0.8001(4) 0.2793(5) 0.0638(16) Uani 1 1 d . . . . .
H23A H 0.788202 0.781982 0.340411 0.077 Uiso 1 1 calc R U . . .
H23B H 0.830332 0.855542 0.283150 0.077 Uiso 1 1 calc R U . . .
H23C H 0.823893 0.753255 0.252620 0.077 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
I1 Mo1 2.8247(5) . ?
Mo1 O1 1.870(5) . ?
Mo1 N1 2.190(4) . ?
Mo1 Cl1 2.4549(14) . ?
Mo1 P2 2.5272(13) . ?
Mo1 P1 2.5619(13) . ?
P1 C1 1.851(4) . ?
P1 C12 1.884(5) . ?
P1 C8 1.890(5) . ?
P2 C7 1.848(5) . ?
P2 C16 1.895(5) . ?
P2 C20 1.897(5) . ?
N1 C2 1.358(6) . ?
N1 C6 1.359(6) . ?
C1 C2 1.520(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.384(6) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.509(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.533(8) . ?
C8 C9 1.535(7) . ?
C8 C10 1.543(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.533(7) . ?
C12 C15 1.541(7) . ?
C12 C14 1.558(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.518(8) . ?
C16 C19 1.535(8) . ?
C16 C18 1.555(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.528(7) . ?
C20 C22 1.529(8) . ?
C20 C23 1.547(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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 N1 88.58(14) . . ?
O1 Mo1 Cl1 172.63(11) . . ?
N1 Mo1 Cl1 84.18(10) . . ?
O1 Mo1 P2 93.27(11) . . ?
N1 Mo1 P2 78.91(10) . . ?
Cl1 Mo1 P2 86.73(4) . . ?
O1 Mo1 P1 86.60(11) . . ?
N1 Mo1 P1 79.32(10) . . ?
Cl1 Mo1 P1 90.67(4) . . ?
P2 Mo1 P1 158.23(4) . . ?
O1 Mo1 I1 96.16(10) . . ?
N1 Mo1 I1 174.89(10) . . ?
Cl1 Mo1 I1 91.12(3) . . ?
P2 Mo1 I1 98.85(3) . . ?
P1 Mo1 I1 102.81(3) . . ?
C1 P1 C12 104.6(2) . . ?
C1 P1 C8 103.2(2) . . ?
C12 P1 C8 110.5(2) . . ?
C1 P1 Mo1 92.93(15) . . ?
C12 P1 Mo1 121.46(17) . . ?
C8 P1 Mo1 119.08(17) . . ?
C7 P2 C16 106.0(2) . . ?
C7 P2 C20 102.7(2) . . ?
C16 P2 C20 110.0(2) . . ?
C7 P2 Mo1 95.47(16) . . ?
C16 P2 Mo1 112.48(18) . . ?
C20 P2 Mo1 126.39(17) . . ?
C2 N1 C6 118.6(4) . . ?
C2 N1 Mo1 120.2(3) . . ?
C6 N1 Mo1 121.2(3) . . ?
C2 C1 P1 113.0(3) . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C3 122.0(4) . . ?
N1 C2 C1 118.6(4) . . ?
C3 C2 C1 119.5(4) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 121.5(4) . . ?
N1 C6 C7 118.9(4) . . ?
C5 C6 C7 119.6(4) . . ?
C6 C7 P2 112.7(3) . . ?
C6 C7 H7A 109.0 . . ?
P2 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
P2 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C11 C8 C9 107.2(4) . . ?
C11 C8 C10 108.3(4) . . ?
C9 C8 C10 110.0(4) . . ?
C11 C8 P1 108.5(3) . . ?
C9 C8 P1 109.3(3) . . ?
C10 C8 P1 113.4(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 110.0(4) . . ?
C13 C12 C14 106.7(4) . . ?
C15 C12 C14 108.8(4) . . ?
C13 C12 P1 114.9(4) . . ?
C15 C12 P1 108.7(3) . . ?
C14 C12 P1 107.4(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 110.4(5) . . ?
C17 C16 C18 108.1(5) . . ?
C19 C16 C18 106.2(4) . . ?
C17 C16 P2 109.2(4) . . ?
C19 C16 P2 114.4(4) . . ?
C18 C16 P2 108.3(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 107.4(5) . . ?
C21 C20 C23 107.7(5) . . ?
C22 C20 C23 111.5(5) . . ?
C21 C20 P2 108.0(4) . . ?
C22 C20 P2 109.3(4) . . ?
C23 C20 P2 112.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 P1 C1 C2 -83.8(4) . . . . ?
C8 P1 C1 C2 160.6(3) . . . . ?
Mo1 P1 C1 C2 39.8(3) . . . . ?
C6 N1 C2 C3 1.7(6) . . . . ?
Mo1 N1 C2 C3 -179.2(3) . . . . ?
C6 N1 C2 C1 -177.8(4) . . . . ?
Mo1 N1 C2 C1 1.3(5) . . . . ?
P1 C1 C2 N1 -33.1(5) . . . . ?
P1 C1 C2 C3 147.4(4) . . . . ?
N1 C2 C3 C4 -1.0(7) . . . . ?
C1 C2 C3 C4 178.5(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C2 N1 C6 C5 -1.5(7) . . . . ?
Mo1 N1 C6 C5 179.4(3) . . . . ?
C2 N1 C6 C7 179.4(4) . . . . ?
Mo1 N1 C6 C7 0.3(6) . . . . ?
C4 C5 C6 N1 0.7(7) . . . . ?
C4 C5 C6 C7 179.8(5) . . . . ?
N1 C6 C7 P2 -28.7(6) . . . . ?
C5 C6 C7 P2 152.2(4) . . . . ?
C16 P2 C7 C6 -79.4(4) . . . . ?
C20 P2 C7 C6 165.1(4) . . . . ?
Mo1 P2 C7 C6 35.9(4) . . . . ?
C1 P1 C8 C11 -77.9(3) . . . . ?
C12 P1 C8 C11 170.8(3) . . . . ?
Mo1 P1 C8 C11 23.1(4) . . . . ?
C1 P1 C8 C9 165.6(4) . . . . ?
C12 P1 C8 C9 54.2(4) . . . . ?
Mo1 P1 C8 C9 -93.4(4) . . . . ?
C1 P1 C8 C10 42.4(4) . . . . ?
C12 P1 C8 C10 -68.9(4) . . . . ?
Mo1 P1 C8 C10 143.4(3) . . . . ?
C1 P1 C12 C13 -71.6(4) . . . . ?
C8 P1 C12 C13 38.9(4) . . . . ?
Mo1 P1 C12 C13 -174.3(3) . . . . ?
C1 P1 C12 C15 164.7(4) . . . . ?
C8 P1 C12 C15 -84.9(4) . . . . ?
Mo1 P1 C12 C15 61.9(4) . . . . ?
C1 P1 C12 C14 47.0(4) . . . . ?
C8 P1 C12 C14 157.5(3) . . . . ?
Mo1 P1 C12 C14 -55.8(4) . . . . ?
C7 P2 C16 C17 164.6(4) . . . . ?
C20 P2 C16 C17 -85.0(4) . . . . ?
Mo1 P2 C16 C17 61.6(4) . . . . ?
C7 P2 C16 C19 -71.1(4) . . . . ?
C20 P2 C16 C19 39.3(5) . . . . ?
Mo1 P2 C16 C19 -174.2(3) . . . . ?
C7 P2 C16 C18 47.1(4) . . . . ?
C20 P2 C16 C18 157.5(4) . . . . ?
Mo1 P2 C16 C18 -55.9(4) . . . . ?
C7 P2 C20 C21 -78.2(4) . . . . ?
C16 P2 C20 C21 169.3(4) . . . . ?
Mo1 P2 C20 C21 28.5(5) . . . . ?
C7 P2 C20 C22 165.2(4) . . . . ?
C16 P2 C20 C22 52.7(5) . . . . ?
Mo1 P2 C20 C22 -88.0(4) . . . . ?
C7 P2 C20 C23 40.6(5) . . . . ?
C16 P2 C20 C23 -71.9(5) . . . . ?
Mo1 P2 C20 C23 147.4(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2123059'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki TANABE'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C37 H55 Cl I Mo N2 O P2'
_chemical_formula_moiety         'C37 H55 Cl I Mo N2 O P2'
_chemical_formula_weight         864.10
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.3993(3)
_cell_length_b                   24.5388(4)
_cell_length_c                   15.2165(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.053(2)
_cell_angle_gamma                90.0000
_cell_volume                     4090.46(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16644
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.15
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.823
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.288
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1764.00
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_T_max  0.698

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            33248
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_theta_max         31.481
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10849
_reflns_number_gt                8459
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1739
_refine_ls_wR_factor_gt          0.1626
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10849
_refine_ls_number_parameters     418
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0889P)²+0.6266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.95
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.24243(3) 0.15117(2) 0.17000(2) 0.04627(11) Uani 1 1 d . . . . .
Mo1 Mo 0.38417(3) 0.15872(2) 0.35572(2) 0.03228(10) Uani 1 1 d . . . . .
Cl1 Cl 0.22884(9) 0.22550(3) 0.37275(7) 0.0400(2) Uani 1 1 d . . . . .
P1 P 0.26661(9) 0.08487(3) 0.41487(6) 0.0333(2) Uani 1 1 d . . . . .
P2 P 0.52322(9) 0.24213(4) 0.37213(7) 0.0366(2) Uani 1 1 d . . . . .
O1 O 0.6531(3) 0.05487(13) 0.3613(2) 0.0569(8) Uani 1 1 d . . . . .
N1 N 0.4556(3) 0.16694(11) 0.5037(2) 0.0338(6) Uani 1 1 d . . . . .
N2 N 0.4927(3) 0.11265(12) 0.3348(2) 0.0383(7) Uani 1 1 d . . . . .
C1 C 0.4008(4) 0.07020(14) 0.5135(2) 0.0384(8) Uani 1 1 d . . . . .
H1A H 0.375213 0.047443 0.558645 0.046 Uiso 1 1 calc R U . . .
H1B H 0.462451 0.049604 0.492197 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4559(3) 0.12240(14) 0.5579(2) 0.0346(7) Uani 1 1 d . . . . .
C3 C 0.5007(4) 0.12556(16) 0.6524(3) 0.0401(8) Uani 1 1 d . . . . .
H3 H 0.503888 0.093942 0.689039 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5407(4) 0.17552(16) 0.6929(3) 0.0441(9) Uani 1 1 d . . . . .
H4 H 0.569671 0.178681 0.757480 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5378(4) 0.22041(15) 0.6377(3) 0.0405(8) Uani 1 1 d . . . . .
H5 H 0.562611 0.255043 0.664314 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4986(3) 0.21490(14) 0.5436(3) 0.0357(7) Uani 1 1 d . . . . .
C7 C 0.5018(4) 0.26335(15) 0.4830(3) 0.0398(8) Uani 1 1 d . . . . .
H7A H 0.569338 0.287884 0.514342 0.048 Uiso 1 1 calc R U . . .
H7B H 0.424390 0.283911 0.472249 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2312(4) 0.01608(15) 0.3556(3) 0.0406(8) Uani 1 1 d . . . . .
C9 C 0.3225(4) 0.00809(15) 0.2990(3) 0.0450(9) Uani 1 1 d . . . . .
H9A H 0.405924 0.011378 0.338922 0.054 Uiso 1 1 calc R U . . .
H9B H 0.308624 0.035940 0.251052 0.054 Uiso 1 1 calc R U . . .
H9C H 0.311221 -0.028162 0.270860 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2437(4) -0.03285(15) 0.4196(3) 0.0444(9) Uani 1 1 d . . . . .
H10A H 0.327600 -0.034902 0.458998 0.053 Uiso 1 1 calc R U . . .
H10B H 0.224113 -0.066318 0.383307 0.053 Uiso 1 1 calc R U . . .
H10C H 0.187276 -0.028734 0.457432 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1033(4) 0.01795(16) 0.2881(3) 0.0496(10) Uani 1 1 d . . . . .
H11A H 0.091491 -0.014100 0.248184 0.060 Uiso 1 1 calc R U . . .
H11B H 0.095065 0.051085 0.250911 0.060 Uiso 1 1 calc R U . . .
H11C H 0.041792 0.018080 0.322076 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1424(4) 0.10336(16) 0.4698(3) 0.0412(8) Uani 1 1 d . . . . .
C13 C 0.1010(5) 0.05410(18) 0.5159(3) 0.0535(11) Uani 1 1 d . . . . .
H13A H 0.057388 0.028326 0.469005 0.064 Uiso 1 1 calc R U . . .
H13B H 0.046703 0.066411 0.551819 0.064 Uiso 1 1 calc R U . . .
H13C H 0.172560 0.036120 0.556330 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0314(4) 0.12668(18) 0.3969(3) 0.0475(9) Uani 1 1 d . . . . .
H14A H 0.058002 0.156740 0.364607 0.057 Uiso 1 1 calc R U . . .
H14B H -0.028964 0.140104 0.426725 0.057 Uiso 1 1 calc R U . . .
H14C H -0.005334 0.097981 0.353153 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1888(4) 0.14653(15) 0.5455(3) 0.0427(9) Uani 1 1 d . . . . .
H15A H 0.119845 0.160727 0.565197 0.051 Uiso 1 1 calc R U . . .
H15B H 0.227930 0.176453 0.521537 0.051 Uiso 1 1 calc R U . . .
H15C H 0.248148 0.129760 0.597690 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6931(4) 0.22761(15) 0.4026(3) 0.0400(8) Uani 1 1 d . . . . .
C17 C 0.7259(4) 0.1847(2) 0.4792(4) 0.0614(13) Uani 1 1 d . . . . .
H17A H 0.811005 0.173405 0.489148 0.074 Uiso 1 1 calc R U . . .
H17B H 0.672278 0.152980 0.461538 0.074 Uiso 1 1 calc R U . . .
H17C H 0.715211 0.200370 0.535740 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7265(4) 0.20589(19) 0.3192(3) 0.0525(11) Uani 1 1 d . . . . .
H18A H 0.678279 0.173167 0.296651 0.063 Uiso 1 1 calc R U . . .
H18B H 0.813584 0.196751 0.335897 0.063 Uiso 1 1 calc R U . . .
H18C H 0.709264 0.233748 0.271150 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7719(4) 0.27797(19) 0.4370(3) 0.0537(11) Uani 1 1 d . . . . .
H19A H 0.759469 0.304811 0.387603 0.064 Uiso 1 1 calc R U . . .
H19B H 0.858074 0.267336 0.456704 0.064 Uiso 1 1 calc R U . . .
H19C H 0.748504 0.293958 0.488735 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4877(4) 0.30602(18) 0.2996(3) 0.0546(11) Uani 1 1 d . . . . .
C21 C 0.5337(9) 0.3011(4) 0.2205(6) 0.150(5) Uani 1 1 d . . . . .
H21A H 0.513095 0.334075 0.182978 0.179 Uiso 1 1 calc R U . . .
H21B H 0.496563 0.269347 0.184396 0.179 Uiso 1 1 calc R U . . .
H21C H 0.622541 0.296650 0.240437 0.179 Uiso 1 1 calc R U . . .
C22 C 0.5356(7) 0.3599(2) 0.3607(5) 0.0857(19) Uani 1 1 d . . . . .
H22A H 0.505526 0.392575 0.324351 0.103 Uiso 1 1 calc R U . . .
H22B H 0.625052 0.360238 0.379721 0.103 Uiso 1 1 calc R U . . .
H22C H 0.505163 0.359553 0.414968 0.103 Uiso 1 1 calc R U . . .
C23 C 0.3550(5) 0.3164(2) 0.2721(4) 0.0607(13) Uani 1 1 d . . . . .
H23A H 0.312206 0.284520 0.239703 0.073 Uiso 1 1 calc R U . . .
H23B H 0.337283 0.348238 0.231615 0.073 Uiso 1 1 calc R U . . .
H23C H 0.327391 0.323414 0.326558 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5690(4) 0.07703(15) 0.3068(3) 0.0431(9) Uani 1 1 d . . . . .
C25 C 0.5399(4) 0.06860(15) 0.2028(3) 0.0395(8) Uani 1 1 d . . . . .
H25 H 0.453699 0.080864 0.176100 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5447(4) 0.00870(16) 0.1764(3) 0.0432(9) Uani 1 1 d . . . . .
C27 C 0.4453(4) -0.01228(17) 0.1100(3) 0.0500(10) Uani 1 1 d . . . . .
H27 H 0.376766 0.010333 0.084150 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4453(5) -0.06603(18) 0.0811(3) 0.0570(12) Uani 1 1 d . . . . .
H28 H 0.376880 -0.079794 0.035714 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5433(5) -0.09940(19) 0.1176(3) 0.0591(12) Uani 1 1 d . . . . .
H29 H 0.542595 -0.136147 0.097812 0.071 Uiso 1 1 calc R U . . .
C30 C 0.6439(5) -0.07907(18) 0.1839(3) 0.0571(12) Uani 1 1 d . . . . .
H30 H 0.712330 -0.101912 0.208831 0.069 Uiso 1 1 calc R U . . .
C31 C 0.6446(5) -0.02552(18) 0.2136(3) 0.0516(10) Uani 1 1 d . . . . .
H31 H 0.713015 -0.012024 0.259377 0.062 Uiso 1 1 calc R U . . .
C32 C 0.6193(4) 0.10535(16) 0.1623(3) 0.0425(9) Uani 1 1 d . . . . .
C33 C 0.7438(4) 0.09780(18) 0.1790(3) 0.0484(10) Uani 1 1 d . . . . .
H33 H 0.781995 0.067927 0.215532 0.058 Uiso 1 1 calc R U . . .
C34 C 0.8141(5) 0.1333(2) 0.1430(3) 0.0573(11) Uani 1 1 d . . . . .
H34 H 0.899792 0.128068 0.155936 0.069 Uiso 1 1 calc R U . . .
C35 C 0.7581(5) 0.1765(2) 0.0880(3) 0.0573(12) Uani 1 1 d . . . . .
H35 H 0.805522 0.200522 0.062687 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6347(4) 0.18452(18) 0.0702(3) 0.0512(10) Uani 1 1 d . . . . .
H36 H 0.596912 0.214276 0.033120 0.061 Uiso 1 1 calc R U . . .
C37 C 0.5646(5) 0.14901(16) 0.1064(3) 0.0467(10) Uani 1 1 d . . . . .
H37 H 0.479008 0.154458 0.093127 0.056 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
I1 Mo1 2.8472(4) . ?
Mo1 N2 1.768(3) . ?
Mo1 N1 2.181(3) . ?
Mo1 Cl1 2.4784(9) . ?
Mo1 P2 2.5584(10) . ?
Mo1 P1 2.5606(10) . ?
P1 C1 1.858(4) . ?
P1 C12 1.887(4) . ?
P1 C8 1.904(4) . ?
P2 C7 1.845(4) . ?
P2 C20 1.895(4) . ?
P2 C16 1.896(4) . ?
O1 C24 1.209(5) . ?
N1 C6 1.353(4) . ?
N1 C2 1.369(5) . ?
N2 C24 1.381(5) . ?
C1 C2 1.503(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.389(5) . ?
C3 C4 1.391(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.512(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.527(5) . ?
C8 C11 1.534(6) . ?
C8 C9 1.536(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.536(6) . ?
C12 C14 1.544(6) . ?
C12 C15 1.546(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.520(6) . ?
C16 C19 1.532(6) . ?
C16 C17 1.538(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.445(8) . ?
C20 C23 1.476(7) . ?
C20 C22 1.622(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.539(5) . ?
C25 C32 1.523(6) . ?
C25 C26 1.529(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.391(6) . ?
C26 C31 1.402(6) . ?
C27 C28 1.390(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.383(6) . ?
C32 C37 1.402(6) . ?
C33 C34 1.395(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

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
N2 Mo1 N1 99.48(13) . . ?
N2 Mo1 Cl1 175.64(10) . . ?
N1 Mo1 Cl1 84.53(8) . . ?
N2 Mo1 P2 94.79(11) . . ?
N1 Mo1 P2 77.33(8) . . ?
Cl1 Mo1 P2 84.38(3) . . ?
N2 Mo1 P1 94.08(10) . . ?
N1 Mo1 P1 77.59(8) . . ?
Cl1 Mo1 P1 88.44(3) . . ?
P2 Mo1 P1 154.45(3) . . ?
N2 Mo1 I1 90.74(10) . . ?
N1 Mo1 I1 167.94(9) . . ?
Cl1 Mo1 I1 85.47(2) . . ?
P2 Mo1 I1 108.37(2) . . ?
P1 Mo1 I1 95.41(2) . . ?
C1 P1 C12 103.87(18) . . ?
C1 P1 C8 103.29(16) . . ?
C12 P1 C8 109.67(18) . . ?
C1 P1 Mo1 91.55(12) . . ?
C12 P1 Mo1 121.00(12) . . ?
C8 P1 Mo1 121.59(14) . . ?
C7 P2 C20 103.7(2) . . ?
C7 P2 C16 102.35(18) . . ?
C20 P2 C16 109.71(19) . . ?
C7 P2 Mo1 94.58(12) . . ?
C20 P2 Mo1 125.32(16) . . ?
C16 P2 Mo1 115.90(12) . . ?
C6 N1 C2 118.9(3) . . ?
C6 N1 Mo1 122.0(2) . . ?
C2 N1 Mo1 119.1(2) . . ?
C24 N2 Mo1 172.7(3) . . ?
C2 C1 P1 110.3(2) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 121.2(3) . . ?
N1 C2 C1 118.6(3) . . ?
C3 C2 C1 120.1(3) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 121.6(3) . . ?
N1 C6 C7 118.4(3) . . ?
C5 C6 C7 120.0(3) . . ?
C6 C7 P2 111.6(3) . . ?
C6 C7 H7A 109.3 . . ?
P2 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
P2 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C10 C8 C11 110.7(3) . . ?
C10 C8 C9 107.4(3) . . ?
C11 C8 C9 107.1(4) . . ?
C10 C8 P1 115.1(3) . . ?
C11 C8 P1 109.1(3) . . ?
C9 C8 P1 106.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 109.0(3) . . ?
C13 C12 C15 106.5(3) . . ?
C14 C12 C15 109.0(3) . . ?
C13 C12 P1 112.1(3) . . ?
C14 C12 P1 109.7(3) . . ?
C15 C12 P1 110.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C19 108.0(4) . . ?
C18 C16 C17 109.2(4) . . ?
C19 C16 C17 107.2(4) . . ?
C18 C16 P2 109.7(3) . . ?
C19 C16 P2 113.2(3) . . ?
C17 C16 P2 109.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C23 110.9(5) . . ?
C21 C20 C22 113.8(6) . . ?
C23 C20 C22 100.3(4) . . ?
C21 C20 P2 110.4(4) . . ?
C23 C20 P2 110.2(3) . . ?
C22 C20 P2 110.9(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 N2 121.4(4) . . ?
O1 C24 C25 123.4(4) . . ?
N2 C24 C25 115.3(3) . . ?
C32 C25 C26 113.3(3) . . ?
C32 C25 C24 110.7(3) . . ?
C26 C25 C24 112.7(3) . . ?
C32 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
C24 C25 H25 106.6 . . ?
C27 C26 C31 118.6(4) . . ?
C27 C26 C25 117.7(4) . . ?
C31 C26 C25 123.6(4) . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 120.3(5) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C33 C32 C37 118.3(4) . . ?
C33 C32 C25 122.8(4) . . ?
C37 C32 C25 118.9(4) . . ?
C32 C33 C34 121.1(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.7(4) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?

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
C12 P1 C1 C2 -76.3(3) . . . . ?
C8 P1 C1 C2 169.2(3) . . . . ?
Mo1 P1 C1 C2 46.2(3) . . . . ?
C6 N1 C2 C3 -0.8(5) . . . . ?
Mo1 N1 C2 C3 179.9(3) . . . . ?
C6 N1 C2 C1 176.2(3) . . . . ?
Mo1 N1 C2 C1 -3.2(4) . . . . ?
P1 C1 C2 N1 -35.4(4) . . . . ?
P1 C1 C2 C3 141.6(3) . . . . ?
N1 C2 C3 C4 3.0(6) . . . . ?
C1 C2 C3 C4 -173.9(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C2 N1 C6 C5 -2.8(5) . . . . ?
Mo1 N1 C6 C5 176.5(3) . . . . ?
C2 N1 C6 C7 178.0(3) . . . . ?
Mo1 N1 C6 C7 -2.7(5) . . . . ?
C4 C5 C6 N1 4.1(6) . . . . ?
C4 C5 C6 C7 -176.7(4) . . . . ?
N1 C6 C7 P2 -29.9(4) . . . . ?
C5 C6 C7 P2 150.8(3) . . . . ?
C20 P2 C7 C6 167.3(3) . . . . ?
C16 P2 C7 C6 -78.5(3) . . . . ?
Mo1 P2 C7 C6 39.2(3) . . . . ?
C1 P1 C12 C13 -68.9(3) . . . . ?
C8 P1 C12 C13 40.9(3) . . . . ?
Mo1 P1 C12 C13 -169.4(2) . . . . ?
C1 P1 C12 C14 169.8(3) . . . . ?
C8 P1 C12 C14 -80.3(3) . . . . ?
Mo1 P1 C12 C14 69.4(3) . . . . ?
C1 P1 C12 C15 49.7(3) . . . . ?
C8 P1 C12 C15 159.5(3) . . . . ?
Mo1 P1 C12 C15 -50.7(3) . . . . ?
C7 P2 C16 C18 176.5(3) . . . . ?
C20 P2 C16 C18 -73.8(3) . . . . ?
Mo1 P2 C16 C18 75.1(3) . . . . ?
C7 P2 C16 C19 -62.7(3) . . . . ?
C20 P2 C16 C19 46.9(4) . . . . ?
Mo1 P2 C16 C19 -164.1(3) . . . . ?
C7 P2 C16 C17 56.8(3) . . . . ?
C20 P2 C16 C17 166.5(3) . . . . ?
Mo1 P2 C16 C17 -44.6(3) . . . . ?
C7 P2 C20 C21 163.4(6) . . . . ?
C16 P2 C20 C21 54.7(6) . . . . ?
Mo1 P2 C20 C21 -90.7(6) . . . . ?
C7 P2 C20 C23 -73.7(4) . . . . ?
C16 P2 C20 C23 177.5(4) . . . . ?
Mo1 P2 C20 C23 32.2(5) . . . . ?
C7 P2 C20 C22 36.4(4) . . . . ?
C16 P2 C20 C22 -72.3(4) . . . . ?
Mo1 P2 C20 C22 142.3(3) . . . . ?
O1 C24 C25 C32 -82.8(5) . . . . ?
N2 C24 C25 C32 96.4(4) . . . . ?
O1 C24 C25 C26 45.1(6) . . . . ?
N2 C24 C25 C26 -135.6(4) . . . . ?
C32 C25 C26 C27 -104.1(4) . . . . ?
C24 C25 C26 C27 129.3(4) . . . . ?
C32 C25 C26 C31 74.2(5) . . . . ?
C24 C25 C26 C31 -52.4(6) . . . . ?
C31 C26 C27 C28 -0.1(7) . . . . ?
C25 C26 C27 C28 178.2(4) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 C31 0.7(7) . . . . ?
C29 C30 C31 C26 -0.8(7) . . . . ?
C27 C26 C31 C30 0.5(7) . . . . ?
C25 C26 C31 C30 -177.8(4) . . . . ?
C26 C25 C32 C33 -58.5(5) . . . . ?
C24 C25 C32 C33 69.2(5) . . . . ?
C26 C25 C32 C37 122.0(4) . . . . ?
C24 C25 C32 C37 -110.3(4) . . . . ?
C37 C32 C33 C34 1.4(6) . . . . ?
C25 C32 C33 C34 -178.0(4) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C37 -0.7(7) . . . . ?
C35 C36 C37 C32 0.9(7) . . . . ?
C33 C32 C37 C36 -1.3(6) . . . . ?
C25 C32 C37 C36 178.2(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2123062'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki TANABE'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C51 H63 I Mo N2 O2 P2'
_chemical_formula_moiety         'C51 H63 I Mo N2 O2 P2'
_chemical_formula_weight         1020.86
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.6123(5)
_cell_length_b                   17.4852(5)
_cell_length_c                   23.5748(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.857(4)
_cell_angle_gamma                90.0000
_cell_volume                     5068.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22912
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.15
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.824
_exptl_crystal_size_mid          0.685
_exptl_crystal_size_min          0.497
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096.00
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_T_max  0.618

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            50196
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_theta_max         31.533
_diffrn_reflns_theta_min         2.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14095
_reflns_number_gt                9892
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1645
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14095
_refine_ls_number_parameters     544
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0981P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.18745(2) 0.68806(2) 0.73342(2) 0.04435(10) Uani 1 1 d . . . . .
Mo1 Mo 0.18040(2) 0.67868(2) 0.61231(2) 0.03246(9) Uani 1 1 d . . . . .
P1 P 0.36523(7) 0.72109(5) 0.59881(4) 0.0353(2) Uani 1 1 d . . . . .
P2 P -0.02151(7) 0.65805(5) 0.57784(4) 0.03201(18) Uani 1 1 d . . . . .
O1 O 0.2208(2) 0.45740(15) 0.57733(11) 0.0443(6) Uani 1 1 d . . . . .
O2 O 0.1725(2) 0.79521(14) 0.61046(11) 0.0381(5) Uani 1 1 d . . . . .
N1 N 0.1518(2) 0.69876(16) 0.51920(13) 0.0325(6) Uani 1 1 d . . . . .
N2 N 0.2098(2) 0.57823(17) 0.61160(12) 0.0366(6) Uani 1 1 d . . . . .
C1 C 0.2909(3) 0.7939(2) 0.54515(16) 0.0368(7) Uani 1 1 d . . . . .
H1 H 0.341629 0.827100 0.528929 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2131(3) 0.7506(2) 0.49867(16) 0.0368(7) Uani 1 1 d . . . . .
C3 C 0.1985(3) 0.7650(2) 0.43965(17) 0.0424(8) Uani 1 1 d . . . . .
H3 H 0.242256 0.801971 0.426175 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1207(3) 0.7257(2) 0.40080(16) 0.0435(8) Uani 1 1 d . . . . .
H4 H 0.112257 0.733282 0.360145 0.052 Uiso 1 1 calc R U . . .
C5 C 0.0536(3) 0.6741(2) 0.42183(16) 0.0396(8) Uani 1 1 d . . . . .
H5 H -0.001916 0.647161 0.395582 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0692(3) 0.6626(2) 0.48159(15) 0.0350(7) Uani 1 1 d . . . . .
C7 C -0.0066(3) 0.61526(19) 0.50767(14) 0.0338(7) Uani 1 1 d . . . . .
H7A H 0.022106 0.562570 0.514433 0.041 Uiso 1 1 calc R U . . .
H7B H -0.078635 0.612645 0.480394 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4398(3) 0.6617(2) 0.55198(17) 0.0390(8) Uani 1 1 d . . . . .
C9 C 0.5347(3) 0.6176(2) 0.59072(17) 0.0456(9) Uani 1 1 d . . . . .
H9A H 0.566021 0.582234 0.566673 0.055 Uiso 1 1 calc R U . . .
H9B H 0.507837 0.588761 0.620275 0.055 Uiso 1 1 calc R U . . .
H9C H 0.590585 0.653894 0.609836 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4858(3) 0.7131(2) 0.50927(16) 0.0432(8) Uani 1 1 d . . . . .
H10A H 0.425512 0.735130 0.480344 0.052 Uiso 1 1 calc R U . . .
H10B H 0.531566 0.682281 0.489520 0.052 Uiso 1 1 calc R U . . .
H10C H 0.529390 0.754419 0.531024 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3654(3) 0.6019(2) 0.51603(17) 0.0439(8) Uani 1 1 d . . . . .
H11A H 0.333523 0.569725 0.541943 0.053 Uiso 1 1 calc R U . . .
H11B H 0.407840 0.569928 0.495063 0.053 Uiso 1 1 calc R U . . .
H11C H 0.307259 0.627625 0.488060 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4665(3) 0.7735(2) 0.65691(17) 0.0427(8) Uani 1 1 d . . . . .
C13 C 0.4059(3) 0.8346(2) 0.68438(19) 0.0484(9) Uani 1 1 d . . . . .
H13A H 0.454654 0.855546 0.719153 0.058 Uiso 1 1 calc R U . . .
H13B H 0.342459 0.811402 0.695226 0.058 Uiso 1 1 calc R U . . .
H13C H 0.381839 0.875789 0.656260 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5597(3) 0.8141(2) 0.6362(2) 0.0524(10) Uani 1 1 d . . . . .
H14A H 0.605598 0.775911 0.622871 0.063 Uiso 1 1 calc R U . . .
H14B H 0.603582 0.843485 0.668404 0.063 Uiso 1 1 calc R U . . .
H14C H 0.529140 0.848797 0.603999 0.063 Uiso 1 1 calc R U . . .
C15 C 0.5119(3) 0.7162(2) 0.70533(17) 0.0471(9) Uani 1 1 d . . . . .
H15A H 0.451613 0.690976 0.717875 0.057 Uiso 1 1 calc R U . . .
H15B H 0.557371 0.743241 0.738383 0.057 Uiso 1 1 calc R U . . .
H15C H 0.555728 0.677821 0.690721 0.057 Uiso 1 1 calc R U . . .
C16 C -0.0959(3) 0.58178(19) 0.61003(14) 0.0337(7) Uani 1 1 d . . . . .
C17 C -0.1430(3) 0.6160(2) 0.65982(16) 0.0417(8) Uani 1 1 d . . . . .
H17A H -0.085642 0.643662 0.686942 0.050 Uiso 1 1 calc R U . . .
H17B H -0.170836 0.574654 0.680545 0.050 Uiso 1 1 calc R U . . .
H17C H -0.202308 0.651279 0.643499 0.050 Uiso 1 1 calc R U . . .
C18 C -0.0110(3) 0.5214(2) 0.63749(16) 0.0393(8) Uani 1 1 d . . . . .
H18A H 0.023020 0.499945 0.607448 0.047 Uiso 1 1 calc R U . . .
H18B H -0.046723 0.480369 0.654590 0.047 Uiso 1 1 calc R U . . .
H18C H 0.044869 0.545313 0.667894 0.047 Uiso 1 1 calc R U . . .
C19 C -0.1858(3) 0.5403(2) 0.56566(16) 0.0410(8) Uani 1 1 d . . . . .
H19A H -0.218398 0.500471 0.585532 0.049 Uiso 1 1 calc R U . . .
H19B H -0.154185 0.516968 0.535412 0.049 Uiso 1 1 calc R U . . .
H19C H -0.241854 0.577199 0.547813 0.049 Uiso 1 1 calc R U . . .
C20 C -0.1100(3) 0.7449(2) 0.55767(16) 0.0391(8) Uani 1 1 d . . . . .
C21 C -0.0662(3) 0.7952(2) 0.51397(18) 0.0444(9) Uani 1 1 d . . . . .
H21A H -0.107280 0.843165 0.507605 0.053 Uiso 1 1 calc R U . . .
H21B H -0.074365 0.767877 0.476950 0.053 Uiso 1 1 calc R U . . .
H21C H 0.010922 0.806409 0.529678 0.053 Uiso 1 1 calc R U . . .
C22 C -0.2281(3) 0.7257(2) 0.52999(18) 0.0466(9) Uani 1 1 d . . . . .
H22A H -0.268768 0.773026 0.518555 0.056 Uiso 1 1 calc R U . . .
H22B H -0.260374 0.697913 0.558094 0.056 Uiso 1 1 calc R U . . .
H22C H -0.230985 0.693688 0.495537 0.056 Uiso 1 1 calc R U . . .
C23 C -0.1036(3) 0.7926(2) 0.61323(18) 0.0471(9) Uani 1 1 d . . . . .
H23A H -0.135403 0.763461 0.640879 0.057 Uiso 1 1 calc R U . . .
H23B H -0.144082 0.840367 0.603322 0.057 Uiso 1 1 calc R U . . .
H23C H -0.027424 0.804199 0.630857 0.057 Uiso 1 1 calc R U . . .
C24 C 0.2427(3) 0.5037(2) 0.61717(15) 0.0364(7) Uani 1 1 d . . . . .
C25 C 0.3072(3) 0.4807(2) 0.67807(16) 0.0417(8) Uani 1 1 d . . . . .
H25 H 0.304203 0.524733 0.704720 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2496(3) 0.4136(2) 0.69941(17) 0.0450(9) Uani 1 1 d . . . . .
C27 C 0.2531(3) 0.3399(2) 0.67769(19) 0.0497(9) Uani 1 1 d . . . . .
H27 H 0.296244 0.329233 0.650350 0.060 Uiso 1 1 calc R U . . .
C28 C 0.1931(4) 0.2818(3) 0.6962(2) 0.0606(11) Uani 1 1 d . . . . .
H28 H 0.196337 0.231359 0.681735 0.073 Uiso 1 1 calc R U . . .
C29 C 0.1288(4) 0.2970(3) 0.7354(2) 0.0724(16) Uani 1 1 d . . . . .
H29 H 0.086394 0.257529 0.747048 0.087 Uiso 1 1 calc R U . . .
C30 C 0.1270(4) 0.3691(3) 0.7570(2) 0.0767(17) Uani 1 1 d . . . . .
H30 H 0.083951 0.379484 0.784405 0.092 Uiso 1 1 calc R U . . .
C31 C 0.1870(4) 0.4278(3) 0.73964(19) 0.0590(12) Uani 1 1 d . . . . .
H31 H 0.185138 0.477634 0.755399 0.071 Uiso 1 1 calc R U . . .
C32 C 0.4269(3) 0.4668(2) 0.67801(17) 0.0416(8) Uani 1 1 d . . . . .
C33 C 0.4613(3) 0.4229(2) 0.63661(19) 0.0489(9) Uani 1 1 d . . . . .
H33 H 0.409249 0.401258 0.605292 0.059 Uiso 1 1 calc R U . . .
C34 C 0.5718(3) 0.4102(3) 0.6407(2) 0.0560(10) Uani 1 1 d . . . . .
H34 H 0.594581 0.378908 0.612708 0.067 Uiso 1 1 calc R U . . .
C35 C 0.6478(4) 0.4426(3) 0.6847(2) 0.0592(11) Uani 1 1 d . . . . .
H35 H 0.723040 0.434072 0.687084 0.071 Uiso 1 1 calc R U . . .
C36 C 0.6151(4) 0.4876(3) 0.7256(2) 0.0630(13) Uani 1 1 d . . . . .
H36 H 0.667782 0.510172 0.756124 0.076 Uiso 1 1 calc R U . . .
C37 C 0.5045(4) 0.5000(2) 0.72236(19) 0.0541(10) Uani 1 1 d . . . . .
H37 H 0.482192 0.531303 0.750530 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2191(3) 0.8402(2) 0.57769(16) 0.0381(7) Uani 1 1 d . . . . .
C39 C 0.2051(3) 0.9170(2) 0.57248(16) 0.0393(8) Uani 1 1 d . . . . .
C40 C 0.2419(3) 0.9566(2) 0.52347(19) 0.0449(9) Uani 1 1 d . . . . .
C41 C 0.1748(4) 0.9569(3) 0.4683(2) 0.0594(12) Uani 1 1 d . . . . .
H41 H 0.107569 0.930228 0.461932 0.071 Uiso 1 1 calc R U . . .
C42 C 0.2026(4) 0.9945(3) 0.4224(2) 0.0666(13) Uani 1 1 d . . . . .
H42 H 0.154284 0.993877 0.385240 0.080 Uiso 1 1 calc R U . . .
C43 C 0.2984(4) 1.0323(3) 0.4299(2) 0.0579(11) Uani 1 1 d . . . . .
H43 H 0.318013 1.057062 0.397879 0.069 Uiso 1 1 calc R U . . .
C44 C 0.3660(4) 1.0346(3) 0.4832(2) 0.0634(12) Uani 1 1 d . . . . .
H44 H 0.432359 1.062287 0.488945 0.076 Uiso 1 1 calc R U . . .
C45 C 0.3378(4) 0.9959(3) 0.5300(2) 0.0596(11) Uani 1 1 d . . . . .
H45 H 0.386510 0.997087 0.567056 0.071 Uiso 1 1 calc R U . . .
C46 C 0.1505(3) 0.9642(2) 0.61010(18) 0.0421(8) Uani 1 1 d . . . . .
C47 C 0.1321(3) 0.9389(2) 0.66343(17) 0.0442(8) Uani 1 1 d . . . . .
H47 H 0.151612 0.888156 0.675963 0.053 Uiso 1 1 calc R U . . .
C48 C 0.0863(3) 0.9862(2) 0.69799(18) 0.0484(9) Uani 1 1 d . . . . .
H48 H 0.074733 0.967424 0.733948 0.058 Uiso 1 1 calc R U . . .
C49 C 0.0567(4) 1.0604(2) 0.6815(2) 0.0553(11) Uani 1 1 d . . . . .
H49 H 0.025071 1.092642 0.705712 0.066 Uiso 1 1 calc R U . . .
C50 C 0.0743(4) 1.0869(2) 0.6284(2) 0.0554(10) Uani 1 1 d . . . . .
H50 H 0.054811 1.137707 0.616200 0.067 Uiso 1 1 calc R U . . .
C51 C 0.1199(3) 1.0394(2) 0.5938(2) 0.0499(9) Uani 1 1 d . . . . .
H51 H 0.130880 1.058196 0.557799 0.060 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
I1 Mo1 2.8413(4) . ?
Mo1 N2 1.796(3) . ?
Mo1 O2 2.040(2) . ?
Mo1 N1 2.172(3) . ?
Mo1 P2 2.5208(9) . ?
Mo1 P1 2.5329(9) . ?
P1 C12 1.889(4) . ?
P1 C1 1.890(4) . ?
P1 C8 1.908(4) . ?
P2 C7 1.863(3) . ?
P2 C20 1.882(4) . ?
P2 C16 1.885(3) . ?
O1 C24 1.224(4) . ?
O2 C38 1.328(4) . ?
N1 C2 1.350(4) . ?
N1 C6 1.364(4) . ?
N2 C24 1.364(5) . ?
C1 C2 1.503(5) . ?
C1 C38 1.540(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.385(5) . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.496(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.530(5) . ?
C8 C9 1.541(5) . ?
C8 C10 1.555(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.531(5) . ?
C12 C13 1.538(6) . ?
C12 C14 1.544(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.541(5) . ?
C16 C19 1.541(5) . ?
C16 C17 1.549(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.525(5) . ?
C20 C23 1.540(5) . ?
C20 C21 1.547(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.538(5) . ?
C25 C26 1.524(5) . ?
C25 C32 1.530(5) . ?
C25 H25 1.0000 . ?
C26 C31 1.384(5) . ?
C26 C27 1.390(6) . ?
C27 C28 1.393(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.363(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.385(6) . ?
C32 C37 1.390(6) . ?
C33 C34 1.393(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.357(5) . ?
C39 C46 1.488(5) . ?
C39 C40 1.506(5) . ?
C40 C45 1.370(6) . ?
C40 C41 1.384(6) . ?
C41 C42 1.376(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.353(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.353(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.405(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.399(5) . ?
C46 C47 1.400(5) . ?
C47 C48 1.375(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?

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
N2 Mo1 O2 170.34(11) . . ?
N2 Mo1 N1 97.87(12) . . ?
O2 Mo1 N1 79.67(10) . . ?
N2 Mo1 P2 93.04(9) . . ?
O2 Mo1 P2 95.44(7) . . ?
N1 Mo1 P2 76.62(8) . . ?
N2 Mo1 P1 95.01(9) . . ?
O2 Mo1 P1 75.35(7) . . ?
N1 Mo1 P1 77.08(8) . . ?
P2 Mo1 P1 153.29(3) . . ?
N2 Mo1 I1 96.05(9) . . ?
O2 Mo1 I1 87.38(7) . . ?
N1 Mo1 I1 165.24(7) . . ?
P2 Mo1 I1 97.80(2) . . ?
P1 Mo1 I1 106.59(2) . . ?
C12 P1 C1 108.21(17) . . ?
C12 P1 C8 110.05(17) . . ?
C1 P1 C8 102.35(16) . . ?
C12 P1 Mo1 122.91(12) . . ?
C1 P1 Mo1 87.04(11) . . ?
C8 P1 Mo1 119.95(12) . . ?
C7 P2 C20 105.72(16) . . ?
C7 P2 C16 103.36(15) . . ?
C20 P2 C16 110.63(16) . . ?
C7 P2 Mo1 92.85(11) . . ?
C20 P2 Mo1 117.75(12) . . ?
C16 P2 Mo1 121.96(11) . . ?
C38 O2 Mo1 125.3(2) . . ?
C2 N1 C6 119.6(3) . . ?
C2 N1 Mo1 119.4(2) . . ?
C6 N1 Mo1 120.9(2) . . ?
C24 N2 Mo1 172.6(3) . . ?
C2 C1 C38 105.4(3) . . ?
C2 C1 P1 107.1(2) . . ?
C38 C1 P1 106.2(2) . . ?
C2 C1 H1 112.5 . . ?
C38 C1 H1 112.5 . . ?
P1 C1 H1 112.5 . . ?
N1 C2 C3 121.5(3) . . ?
N1 C2 C1 114.2(3) . . ?
C3 C2 C1 124.1(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N1 C6 C5 120.4(3) . . ?
N1 C6 C7 117.0(3) . . ?
C5 C6 C7 122.4(3) . . ?
C6 C7 P2 110.0(2) . . ?
C6 C7 H7A 109.7 . . ?
P2 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
P2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C11 C8 C9 106.6(3) . . ?
C11 C8 C10 107.9(3) . . ?
C9 C8 C10 108.7(3) . . ?
C11 C8 P1 111.9(2) . . ?
C9 C8 P1 110.3(3) . . ?
C10 C8 P1 111.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 C13 106.2(3) . . ?
C15 C12 C14 110.6(3) . . ?
C13 C12 C14 107.4(3) . . ?
C15 C12 P1 107.7(3) . . ?
C13 C12 P1 108.9(3) . . ?
C14 C12 P1 115.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C19 107.5(3) . . ?
C18 C16 C17 107.1(3) . . ?
C19 C16 C17 110.4(3) . . ?
C18 C16 P2 107.0(2) . . ?
C19 C16 P2 114.6(2) . . ?
C17 C16 P2 110.0(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C23 110.1(3) . . ?
C22 C20 C21 107.5(3) . . ?
C23 C20 C21 107.5(3) . . ?
C22 C20 P2 113.5(3) . . ?
C23 C20 P2 107.8(3) . . ?
C21 C20 P2 110.3(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 N2 123.1(3) . . ?
O1 C24 C25 121.6(3) . . ?
N2 C24 C25 115.2(3) . . ?
C26 C25 C32 114.9(3) . . ?
C26 C25 C24 108.5(3) . . ?
C32 C25 C24 111.0(3) . . ?
C26 C25 H25 107.4 . . ?
C32 C25 H25 107.4 . . ?
C24 C25 H25 107.4 . . ?
C31 C26 C27 119.2(4) . . ?
C31 C26 C25 118.3(4) . . ?
C27 C26 C25 122.4(4) . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 119.2(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 121.2(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 120.0(5) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C37 118.9(4) . . ?
C33 C32 C25 123.5(3) . . ?
C37 C32 C25 117.5(4) . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 120.2(4) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
O2 C38 C39 125.0(3) . . ?
O2 C38 C1 111.4(3) . . ?
C39 C38 C1 123.6(3) . . ?
C38 C39 C46 124.3(3) . . ?
C38 C39 C40 118.0(3) . . ?
C46 C39 C40 117.7(3) . . ?
C45 C40 C41 116.3(4) . . ?
C45 C40 C39 124.0(4) . . ?
C41 C40 C39 119.6(3) . . ?
C42 C41 C40 122.0(4) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C43 C42 C41 120.5(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 121.6(5) . . ?
C40 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C51 C46 C47 116.9(4) . . ?
C51 C46 C39 119.6(4) . . ?
C47 C46 C39 123.5(3) . . ?
C48 C47 C46 121.2(4) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C49 121.4(4) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C50 118.4(4) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C51 C50 C49 120.1(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 122.1(4) . . ?
C50 C51 H51 119.0 . . ?
C46 C51 H51 119.0 . . ?

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
C12 P1 C1 C2 178.6(2) . . . . ?
C8 P1 C1 C2 62.4(3) . . . . ?
Mo1 P1 C1 C2 -57.6(2) . . . . ?
C12 P1 C1 C38 -69.1(3) . . . . ?
C8 P1 C1 C38 174.7(2) . . . . ?
Mo1 P1 C1 C38 54.7(2) . . . . ?
C6 N1 C2 C3 -3.9(5) . . . . ?
Mo1 N1 C2 C3 179.5(3) . . . . ?
C6 N1 C2 C1 172.1(3) . . . . ?
Mo1 N1 C2 C1 -4.6(4) . . . . ?
C38 C1 C2 N1 -64.2(4) . . . . ?
P1 C1 C2 N1 48.7(3) . . . . ?
C38 C1 C2 C3 111.6(4) . . . . ?
P1 C1 C2 C3 -135.5(3) . . . . ?
N1 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 C4 -175.9(4) . . . . ?
C2 C3 C4 C5 3.0(6) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C2 N1 C6 C5 5.4(5) . . . . ?
Mo1 N1 C6 C5 -178.0(3) . . . . ?
C2 N1 C6 C7 -170.6(3) . . . . ?
Mo1 N1 C6 C7 6.0(4) . . . . ?
C4 C5 C6 N1 -2.8(5) . . . . ?
C4 C5 C6 C7 173.0(3) . . . . ?
N1 C6 C7 P2 32.4(4) . . . . ?
C5 C6 C7 P2 -143.5(3) . . . . ?
C20 P2 C7 C6 74.2(3) . . . . ?
C16 P2 C7 C6 -169.5(2) . . . . ?
Mo1 P2 C7 C6 -45.7(2) . . . . ?
C1 P1 C12 C15 170.5(3) . . . . ?
C8 P1 C12 C15 -78.4(3) . . . . ?
Mo1 P1 C12 C15 71.9(3) . . . . ?
C1 P1 C12 C13 55.7(3) . . . . ?
C8 P1 C12 C13 166.8(3) . . . . ?
Mo1 P1 C12 C13 -42.8(3) . . . . ?
C1 P1 C12 C14 -65.3(3) . . . . ?
C8 P1 C12 C14 45.8(3) . . . . ?
Mo1 P1 C12 C14 -163.8(2) . . . . ?
C7 P2 C16 C18 79.6(3) . . . . ?
C20 P2 C16 C18 -167.6(2) . . . . ?
Mo1 P2 C16 C18 -22.4(3) . . . . ?
C7 P2 C16 C19 -39.4(3) . . . . ?
C20 P2 C16 C19 73.4(3) . . . . ?
Mo1 P2 C16 C19 -141.4(2) . . . . ?
C7 P2 C16 C17 -164.4(2) . . . . ?
C20 P2 C16 C17 -51.6(3) . . . . ?
Mo1 P2 C16 C17 93.6(2) . . . . ?
C7 P2 C20 C22 70.5(3) . . . . ?
C16 P2 C20 C22 -40.7(3) . . . . ?
Mo1 P2 C20 C22 172.4(2) . . . . ?
C7 P2 C20 C23 -167.2(2) . . . . ?
C16 P2 C20 C23 81.5(3) . . . . ?
Mo1 P2 C20 C23 -65.3(3) . . . . ?
C7 P2 C20 C21 -50.1(3) . . . . ?
C16 P2 C20 C21 -161.4(3) . . . . ?
Mo1 P2 C20 C21 51.8(3) . . . . ?
O1 C24 C25 C26 -54.8(4) . . . . ?
N2 C24 C25 C26 123.6(3) . . . . ?
O1 C24 C25 C32 72.4(4) . . . . ?
N2 C24 C25 C32 -109.2(3) . . . . ?
C32 C25 C26 C31 132.8(4) . . . . ?
C24 C25 C26 C31 -102.3(4) . . . . ?
C32 C25 C26 C27 -50.7(5) . . . . ?
C24 C25 C26 C27 74.3(5) . . . . ?
C31 C26 C27 C28 0.6(6) . . . . ?
C25 C26 C27 C28 -175.9(4) . . . . ?
C26 C27 C28 C29 0.9(7) . . . . ?
C27 C28 C29 C30 -1.8(8) . . . . ?
C28 C29 C30 C31 1.1(8) . . . . ?
C27 C26 C31 C30 -1.3(7) . . . . ?
C25 C26 C31 C30 175.4(4) . . . . ?
C29 C30 C31 C26 0.4(8) . . . . ?
C26 C25 C32 C33 76.2(5) . . . . ?
C24 C25 C32 C33 -47.4(5) . . . . ?
C26 C25 C32 C37 -103.4(4) . . . . ?
C24 C25 C32 C37 133.0(4) . . . . ?
C37 C32 C33 C34 2.2(6) . . . . ?
C25 C32 C33 C34 -177.4(4) . . . . ?
C32 C33 C34 C35 -1.7(6) . . . . ?
C33 C34 C35 C36 0.5(7) . . . . ?
C34 C35 C36 C37 0.2(7) . . . . ?
C33 C32 C37 C36 -1.5(6) . . . . ?
C25 C32 C37 C36 178.1(3) . . . . ?
C35 C36 C37 C32 0.3(6) . . . . ?
Mo1 O2 C38 C39 173.4(3) . . . . ?
Mo1 O2 C38 C1 -5.8(4) . . . . ?
C2 C1 C38 O2 72.3(4) . . . . ?
P1 C1 C38 O2 -41.2(3) . . . . ?
C2 C1 C38 C39 -107.0(4) . . . . ?
P1 C1 C38 C39 139.5(3) . . . . ?
O2 C38 C39 C46 10.8(6) . . . . ?
C1 C38 C39 C46 -170.1(3) . . . . ?
O2 C38 C39 C40 -165.8(3) . . . . ?
C1 C38 C39 C40 13.3(5) . . . . ?
C38 C39 C40 C45 -100.2(5) . . . . ?
C46 C39 C40 C45 82.9(5) . . . . ?
C38 C39 C40 C41 82.2(5) . . . . ?
C46 C39 C40 C41 -94.6(5) . . . . ?
C45 C40 C41 C42 -0.1(7) . . . . ?
C39 C40 C41 C42 177.7(5) . . . . ?
C40 C41 C42 C43 0.7(8) . . . . ?
C41 C42 C43 C44 -1.6(8) . . . . ?
C42 C43 C44 C45 1.8(7) . . . . ?
C41 C40 C45 C44 0.3(7) . . . . ?
C39 C40 C45 C44 -177.3(4) . . . . ?
C43 C44 C45 C40 -1.2(7) . . . . ?
C38 C39 C46 C51 -166.6(4) . . . . ?
C40 C39 C46 C51 10.0(5) . . . . ?
C38 C39 C46 C47 16.6(6) . . . . ?
C40 C39 C46 C47 -166.7(4) . . . . ?
C51 C46 C47 C48 -0.2(6) . . . . ?
C39 C46 C47 C48 176.6(4) . . . . ?
C46 C47 C48 C49 0.0(6) . . . . ?
C47 C48 C49 C50 0.0(6) . . . . ?
C48 C49 C50 C51 0.2(6) . . . . ?
C49 C50 C51 C46 -0.4(7) . . . . ?
C47 C46 C51 C50 0.4(6) . . . . ?
C39 C46 C51 C50 -176.6(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



