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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mopspco_P-1_FINAL
_audit_block_doi                 10.5517/ccdc.csd.cc2gjxc9
_database_code_depnum_ccdc_archive 'CCDC 2280371'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-2v9z2 2024
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2023-07-09 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
 C38 H56 Mo O3 P2 S, 0.5(C5 H12) 
;
_chemical_formula_sum            'C40.50 H61 Mo O3 P2 S'
_chemical_formula_weight         785.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6654(9)
_cell_length_b                   19.2138(15)
_cell_length_c                   19.8632(16)
_cell_angle_alpha                93.254(2)
_cell_angle_beta                 103.495(2)
_cell_angle_gamma                105.235(2)
_cell_volume                     4143.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7030
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.56

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_absorpt_coefficient_mu    0.478
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47937
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             22826
_reflns_number_gt                17769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+2.2386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22826
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     2071
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.26957(2) 0.27861(2) 0.28098(2) 0.01738(7) Uani 1 1 d D U . . .
S1 S 0.45879(7) 0.24247(4) 0.28757(4) 0.02171(17) Uani 1 1 d . U . . .
P2 P 0.19676(7) 0.14591(4) 0.26094(4) 0.01762(16) Uani 1 1 d . U . . .
O1 O 0.0204(2) 0.31686(16) 0.26006(15) 0.0365(6) Uani 1 1 d . U . . .
O2 O 0.2266(3) 0.28340(15) 0.11848(14) 0.0405(7) Uani 1 1 d . U . . .
O3 O 0.2649(3) 0.28762(19) 0.43927(15) 0.0530(9) Uani 1 1 d . U . . .
C1 C 0.5526(3) 0.30683(18) 0.24867(19) 0.0236(7) Uani 1 1 d . U . . .
C2 C 0.5458(3) 0.37839(18) 0.25728(19) 0.0261(7) Uani 1 1 d . U . . .
C3 C 0.6324(3) 0.43193(18) 0.23733(19) 0.0257(7) Uani 1 1 d . U . . .
H3 H 0.631257 0.481071 0.244078 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7212(3) 0.41574(18) 0.20759(18) 0.0245(7) Uani 1 1 d . U . . .
C5 C 0.7168(3) 0.34224(18) 0.19501(18) 0.0237(7) Uani 1 1 d . U . . .
H5 H 0.772731 0.330066 0.171783 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6331(3) 0.28645(17) 0.21544(18) 0.0214(6) Uani 1 1 d . U . . .
C7 C 0.6350(3) 0.20633(17) 0.20671(18) 0.0212(6) Uani 1 1 d . U . . .
C8 C 0.5041(3) 0.15350(17) 0.18976(17) 0.0195(6) Uani 1 1 d . U . . .
C9 C 0.4665(3) 0.08918(18) 0.14362(18) 0.0225(6) Uani 1 1 d . U . . .
H9 H 0.521773 0.079600 0.118430 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3512(3) 0.03827(18) 0.13283(18) 0.0232(6) Uani 1 1 d . U . . .
C11 C 0.2689(3) 0.05446(17) 0.16819(17) 0.0206(6) Uani 1 1 d . U . . .
H11 H 0.189835 0.020913 0.161265 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3000(3) 0.11839(17) 0.21313(16) 0.0180(6) Uani 1 1 d . U . . .
C13 C 0.4179(3) 0.16581(17) 0.22409(16) 0.0188(6) Uani 1 1 d . U . . .
C14 C 0.8163(3) 0.47761(19) 0.1889(2) 0.0294(7) Uani 1 1 d . U . . .
C15 C 0.8789(4) 0.5355(2) 0.2531(2) 0.0436(10) Uani 1 1 d . U . . .
H15A H 0.938131 0.575986 0.240790 0.065 Uiso 1 1 calc R U . . .
H15B H 0.921797 0.513850 0.291010 0.065 Uiso 1 1 calc R U . . .
H15C H 0.816504 0.553392 0.268185 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7517(4) 0.5126(2) 0.1302(2) 0.0457(10) Uani 1 1 d . U . . .
H16A H 0.811431 0.554407 0.120162 0.069 Uiso 1 1 calc R U . . .
H16B H 0.686971 0.528791 0.144445 0.069 Uiso 1 1 calc R U . . .
H16C H 0.715039 0.476972 0.088230 0.069 Uiso 1 1 calc R U . . .
C17 C 0.9156(4) 0.4525(2) 0.1661(3) 0.0424(10) Uani 1 1 d . U . . .
H17A H 0.975783 0.494389 0.156529 0.064 Uiso 1 1 calc R U . . .
H17B H 0.878523 0.417436 0.123799 0.064 Uiso 1 1 calc R U . . .
H17C H 0.956898 0.429303 0.203370 0.064 Uiso 1 1 calc R U . . .
C18 C 0.7075(3) 0.19085(19) 0.27724(19) 0.0264(7) Uani 1 1 d . U . . .
H18A H 0.709843 0.140201 0.273355 0.040 Uiso 1 1 calc R U . . .
H18B H 0.666931 0.199221 0.313698 0.040 Uiso 1 1 calc R U . . .
H18C H 0.791551 0.223321 0.289361 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7026(3) 0.19267(19) 0.15178(19) 0.0257(7) Uani 1 1 d . U . . .
H19A H 0.703001 0.141666 0.147906 0.038 Uiso 1 1 calc R U . . .
H19B H 0.787414 0.224167 0.165839 0.038 Uiso 1 1 calc R U . . .
H19C H 0.660499 0.203466 0.106536 0.038 Uiso 1 1 calc R U . . .
C20A C 0.3189(6) -0.0316(4) 0.0802(3) 0.0259(10) Uani 0.645(6) 1 d D U P A 1
C21A C 0.4127(6) -0.0735(3) 0.1066(4) 0.0387(15) Uani 0.645(6) 1 d D U P A 1
H21A H 0.395227 -0.117436 0.073883 0.058 Uiso 0.645(6) 1 calc R U P A 1
H21B H 0.406921 -0.087216 0.152680 0.058 Uiso 0.645(6) 1 calc R U P A 1
H21C H 0.495854 -0.042601 0.109875 0.058 Uiso 0.645(6) 1 calc R U P A 1
C22A C 0.3260(6) -0.0140(3) 0.0063(3) 0.0321(13) Uani 0.645(6) 1 d D U P A 1
H22A H 0.310516 -0.059237 -0.024135 0.048 Uiso 0.645(6) 1 calc R U P A 1
H22B H 0.407927 0.017726 0.008382 0.048 Uiso 0.645(6) 1 calc R U P A 1
H22C H 0.263912 0.010644 -0.012301 0.048 Uiso 0.645(6) 1 calc R U P A 1
C23A C 0.1893(6) -0.0796(3) 0.0744(4) 0.0407(16) Uani 0.645(6) 1 d D U P A 1
H23A H 0.172526 -0.123849 0.042304 0.061 Uiso 0.645(6) 1 calc R U P A 1
H23B H 0.129630 -0.053082 0.056693 0.061 Uiso 0.645(6) 1 calc R U P A 1
H23C H 0.182283 -0.092797 0.120551 0.061 Uiso 0.645(6) 1 calc R U P A 1
C20B C 0.3157(10) -0.0381(7) 0.0957(6) 0.0259(10) Uani 0.355(6) 1 d D U P A 2
C21B C 0.4161(10) -0.0480(6) 0.0612(6) 0.039(3) Uani 0.355(6) 1 d D U P A 2
H21D H 0.392334 -0.097794 0.037657 0.059 Uiso 0.355(6) 1 calc R U P A 2
H21E H 0.493874 -0.038988 0.096946 0.059 Uiso 0.355(6) 1 calc R U P A 2
H21F H 0.426052 -0.013575 0.027013 0.059 Uiso 0.355(6) 1 calc R U P A 2
C22B C 0.1983(10) -0.0488(6) 0.0371(5) 0.034(2) Uani 0.355(6) 1 d D U P A 2
H22D H 0.174789 -0.097648 0.011594 0.051 Uiso 0.355(6) 1 calc R U P A 2
H22E H 0.213226 -0.012477 0.005099 0.051 Uiso 0.355(6) 1 calc R U P A 2
H22F H 0.131726 -0.043025 0.057332 0.051 Uiso 0.355(6) 1 calc R U P A 2
C23B C 0.2912(11) -0.0969(5) 0.1439(5) 0.038(2) Uani 0.355(6) 1 d D U P A 2
H23D H 0.273829 -0.144893 0.117678 0.056 Uiso 0.355(6) 1 calc R U P A 2
H23E H 0.220378 -0.094382 0.161429 0.056 Uiso 0.355(6) 1 calc R U P A 2
H23F H 0.363758 -0.088956 0.183205 0.056 Uiso 0.355(6) 1 calc R U P A 2
P1A P 0.4327(3) 0.39478(14) 0.30581(19) 0.0227(5) Uani 0.492(4) 1 d D U P B 1
C24A C 0.5152(7) 0.4240(4) 0.3992(4) 0.0277(15) Uani 0.492(4) 1 d D U P B 1
H24A H 0.454020 0.433484 0.423729 0.033 Uiso 0.492(4) 1 calc R U P B 1
C25A C 0.6177(7) 0.4944(4) 0.4103(4) 0.0408(19) Uani 0.492(4) 1 d D U P B 1
H25A H 0.654928 0.509027 0.460427 0.061 Uiso 0.492(4) 1 calc R U P B 1
H25B H 0.583981 0.532536 0.390260 0.061 Uiso 0.492(4) 1 calc R U P B 1
H25C H 0.680304 0.487237 0.387442 0.061 Uiso 0.492(4) 1 calc R U P B 1
C26A C 0.5643(8) 0.3649(5) 0.4339(4) 0.0340(17) Uani 0.492(4) 1 d D U P B 1
H26A H 0.604814 0.382310 0.483290 0.051 Uiso 0.492(4) 1 calc R U P B 1
H26B H 0.623667 0.353344 0.410653 0.051 Uiso 0.492(4) 1 calc R U P B 1
H26C H 0.495929 0.321150 0.430016 0.051 Uiso 0.492(4) 1 calc R U P B 1
C27A C 0.3964(7) 0.4763(4) 0.2739(5) 0.0271(14) Uani 0.492(4) 1 d D U P B 1
H27A H 0.474807 0.516369 0.282729 0.033 Uiso 0.492(4) 1 calc R U P B 1
C28A C 0.3115(8) 0.5002(4) 0.3140(5) 0.0402(19) Uani 0.492(4) 1 d D U P B 1
H28A H 0.289127 0.542213 0.295093 0.060 Uiso 0.492(4) 1 calc R U P B 1
H28B H 0.354656 0.513514 0.363595 0.060 Uiso 0.492(4) 1 calc R U P B 1
H28C H 0.236831 0.460023 0.308849 0.060 Uiso 0.492(4) 1 calc R U P B 1
C29A C 0.3358(8) 0.4626(4) 0.1956(5) 0.0349(17) Uani 0.492(4) 1 d D U P B 1
H29A H 0.328037 0.508506 0.178604 0.052 Uiso 0.492(4) 1 calc R U P B 1
H29B H 0.253985 0.427871 0.186637 0.052 Uiso 0.492(4) 1 calc R U P B 1
H29C H 0.386403 0.442717 0.171195 0.052 Uiso 0.492(4) 1 calc R U P B 1
C48A C 0.9894(10) 0.7013(5) 0.4447(4) 0.0323(12) Uani 0.492(4) 1 d D U P B 1
C58A C 1.0193(7) 0.6679(6) 0.5133(4) 0.0383(17) Uani 0.492(4) 1 d D U P B 1
C59A C 1.1294(9) 0.6381(7) 0.5205(6) 0.063(3) Uani 0.492(4) 1 d D U P B 1
H59A H 1.141676 0.615293 0.563468 0.094 Uiso 0.492(4) 1 calc R U P B 1
H59B H 1.202971 0.677905 0.522267 0.094 Uiso 0.492(4) 1 calc R U P B 1
H59C H 1.114532 0.601892 0.480288 0.094 Uiso 0.492(4) 1 calc R U P B 1
C60A C 0.9080(9) 0.6060(6) 0.5160(6) 0.047(2) Uani 0.492(4) 1 d D U P B 1
H60A H 0.925145 0.586127 0.560412 0.070 Uiso 0.492(4) 1 calc R U P B 1
H60B H 0.891037 0.567685 0.477318 0.070 Uiso 0.492(4) 1 calc R U P B 1
H60C H 0.836288 0.624522 0.511985 0.070 Uiso 0.492(4) 1 calc R U P B 1
C61A C 1.0448(10) 0.7256(6) 0.5758(4) 0.055(3) Uani 0.492(4) 1 d D U P B 1
H61A H 1.055946 0.703172 0.619022 0.083 Uiso 0.492(4) 1 calc R U P B 1
H61B H 0.975085 0.746082 0.570883 0.083 Uiso 0.492(4) 1 calc R U P B 1
H61C H 1.119482 0.764403 0.577259 0.083 Uiso 0.492(4) 1 calc R U P B 1
P1B P 0.4168(3) 0.39805(13) 0.28534(19) 0.0227(5) Uani 0.508(4) 1 d D U P B 2
C24B C 0.5155(6) 0.4509(4) 0.3709(4) 0.0290(14) Uani 0.508(4) 1 d D U P B 2
H24B H 0.577428 0.493297 0.361019 0.035 Uiso 0.508(4) 1 calc R U P B 2
C25B C 0.4389(8) 0.4800(5) 0.4123(5) 0.050(2) Uani 0.508(4) 1 d D U P B 2
H25D H 0.490425 0.501847 0.459019 0.075 Uiso 0.508(4) 1 calc R U P B 2
H25E H 0.369711 0.440039 0.416370 0.075 Uiso 0.508(4) 1 calc R U P B 2
H25F H 0.407594 0.516943 0.388090 0.075 Uiso 0.508(4) 1 calc R U P B 2
C26B C 0.5844(8) 0.4047(5) 0.4145(4) 0.0406(19) Uani 0.508(4) 1 d D U P B 2
H26D H 0.632140 0.432861 0.459626 0.061 Uiso 0.508(4) 1 calc R U P B 2
H26E H 0.639999 0.390547 0.389847 0.061 Uiso 0.508(4) 1 calc R U P B 2
H26F H 0.525331 0.361003 0.422022 0.061 Uiso 0.508(4) 1 calc R U P B 2
C27B C 0.3849(7) 0.4745(4) 0.2366(5) 0.0275(14) Uani 0.508(4) 1 d D U P B 2
H27B H 0.452132 0.519957 0.257943 0.033 Uiso 0.508(4) 1 calc R U P B 2
C28B C 0.2621(8) 0.4852(5) 0.2452(6) 0.057(2) Uani 0.508(4) 1 d D U P B 2
H28D H 0.251157 0.529907 0.226663 0.085 Uiso 0.508(4) 1 calc R U P B 2
H28E H 0.263280 0.488903 0.294770 0.085 Uiso 0.508(4) 1 calc R U P B 2
H28F H 0.193946 0.443635 0.219565 0.085 Uiso 0.508(4) 1 calc R U P B 2
C29B C 0.3773(8) 0.4628(5) 0.1588(4) 0.0401(19) Uani 0.508(4) 1 d D U P B 2
H29D H 0.361161 0.504966 0.137044 0.060 Uiso 0.508(4) 1 calc R U P B 2
H29E H 0.310467 0.419021 0.136791 0.060 Uiso 0.508(4) 1 calc R U P B 2
H29F H 0.455250 0.456876 0.152609 0.060 Uiso 0.508(4) 1 calc R U P B 2
C48B C 0.9776(10) 0.6783(5) 0.4344(4) 0.0323(12) Uani 0.508(4) 1 d D U P B 2
C58B C 0.9931(8) 0.6316(5) 0.4951(4) 0.0381(17) Uani 0.508(4) 1 d D U P B 2
C59B C 1.0847(9) 0.5890(6) 0.4908(5) 0.052(2) Uani 0.508(4) 1 d D U P B 2
H59D H 1.087628 0.557429 0.527888 0.078 Uiso 0.508(4) 1 calc R U P B 2
H59E H 1.166387 0.622845 0.496526 0.078 Uiso 0.508(4) 1 calc R U P B 2
H59F H 1.058981 0.559152 0.445283 0.078 Uiso 0.508(4) 1 calc R U P B 2
C60B C 0.8692(9) 0.5774(6) 0.4917(6) 0.051(3) Uani 0.508(4) 1 d D U P B 2
H60D H 0.878704 0.547487 0.529853 0.077 Uiso 0.508(4) 1 calc R U P B 2
H60E H 0.839836 0.546040 0.446896 0.077 Uiso 0.508(4) 1 calc R U P B 2
H60F H 0.809564 0.603864 0.496171 0.077 Uiso 0.508(4) 1 calc R U P B 2
C61B C 1.0369(10) 0.6815(6) 0.5639(5) 0.053(2) Uani 0.508(4) 1 d D U P B 2
H61D H 1.041611 0.652171 0.602754 0.079 Uiso 0.508(4) 1 calc R U P B 2
H61E H 0.978898 0.709794 0.566043 0.079 Uiso 0.508(4) 1 calc R U P B 2
H61F H 1.118432 0.714545 0.567304 0.079 Uiso 0.508(4) 1 calc R U P B 2
C30 C 0.2126(3) 0.09346(19) 0.33729(18) 0.0255(7) Uani 1 1 d . U . . .
H30 H 0.156989 0.104406 0.365265 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1741(4) 0.0110(2) 0.3178(2) 0.0313(8) Uani 1 1 d . U . . .
H31A H 0.184208 -0.012650 0.360336 0.047 Uiso 1 1 calc R U . . .
H31B H 0.225675 -0.001830 0.289399 0.047 Uiso 1 1 calc R U . . .
H31C H 0.087746 -0.005420 0.291040 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3433(3) 0.1188(2) 0.38460(19) 0.0304(8) Uani 1 1 d . U . . .
H32A H 0.348284 0.091848 0.425135 0.046 Uiso 1 1 calc R U . . .
H32B H 0.364645 0.170891 0.400377 0.046 Uiso 1 1 calc R U . . .
H32C H 0.400934 0.109772 0.358612 0.046 Uiso 1 1 calc R U . . .
C33 C 0.0398(3) 0.09782(18) 0.20845(18) 0.0230(7) Uani 1 1 d . U . . .
H33 H 0.034371 0.045410 0.197614 0.028 Uiso 1 1 calc R U . . .
C34 C -0.0528(3) 0.1031(2) 0.2508(2) 0.0323(8) Uani 1 1 d . U . . .
H34A H -0.136541 0.079653 0.222206 0.048 Uiso 1 1 calc R U . . .
H34B H -0.044149 0.154379 0.264751 0.048 Uiso 1 1 calc R U . . .
H34C H -0.036902 0.078700 0.292579 0.048 Uiso 1 1 calc R U . . .
C35 C 0.0081(3) 0.1294(2) 0.13976(19) 0.0300(8) Uani 1 1 d . U . . .
H35A H -0.073021 0.100423 0.111539 0.045 Uiso 1 1 calc R U . . .
H35B H 0.070021 0.128204 0.114101 0.045 Uiso 1 1 calc R U . . .
H35C H 0.007189 0.179754 0.149665 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1135(3) 0.30368(18) 0.26866(16) 0.0204(6) Uani 1 1 d . U . . .
C37 C 0.2456(3) 0.28082(18) 0.17728(18) 0.0250(7) Uani 1 1 d . U . . .
C38 C 0.2712(3) 0.2830(2) 0.38268(18) 0.0285(7) Uani 1 1 d . U . . .
Mo2 Mo 0.68234(2) 0.79160(2) 0.22174(2) 0.01652(7) Uani 1 1 d . U . . .
S2 S 0.90645(7) 0.81107(4) 0.25258(4) 0.01855(15) Uani 1 1 d . U . . .
P3 P 0.72532(8) 0.77894(5) 0.10666(4) 0.01936(17) Uani 1 1 d . U . . .
P4 P 0.73482(7) 0.80038(5) 0.34978(4) 0.02052(17) Uani 1 1 d . U . . .
O4 O 0.3965(2) 0.75816(17) 0.18333(15) 0.0401(7) Uani 1 1 d . U . . .
O5 O 0.6267(3) 0.62167(15) 0.22205(15) 0.0401(7) Uani 1 1 d . U . . .
O6 O 0.6773(3) 0.95522(15) 0.21453(17) 0.0441(7) Uani 1 1 d . U . . .
C39 C 0.9389(3) 0.75579(17) 0.18882(16) 0.0196(6) Uani 1 1 d . U . . .
C40 C 0.8626(3) 0.74527(17) 0.12060(16) 0.0198(6) Uani 1 1 d . U . . .
C41 C 0.8975(3) 0.71001(18) 0.06887(18) 0.0239(7) Uani 1 1 d . U . . .
H41 H 0.849159 0.702991 0.022051 0.029 Uiso 1 1 calc R U . . .
C42 C 1.0010(3) 0.68474(18) 0.08358(18) 0.0249(7) Uani 1 1 d . U . . .
C43 C 1.0688(3) 0.69311(18) 0.15304(18) 0.0245(7) Uani 1 1 d . U . . .
H43 H 1.137207 0.673944 0.163948 0.029 Uiso 1 1 calc R U . . .
C44 C 1.0391(3) 0.72865(17) 0.20670(17) 0.0207(6) Uani 1 1 d . U . . .
C45 C 1.1181(3) 0.74089(19) 0.28300(18) 0.0246(7) Uani 1 1 d . U . . .
C46 C 1.0350(3) 0.7321(2) 0.33328(18) 0.0265(7) Uani 1 1 d . U . . .
C47 C 1.0545(3) 0.6943(3) 0.3916(2) 0.0388(9) Uani 1 1 d . U . . .
C49 C 0.8890(3) 0.7233(2) 0.42977(19) 0.0351(8) Uani 1 1 d . U . . .
C50 C 0.8637(3) 0.7595(2) 0.37139(16) 0.0235(7) Uani 1 1 d . U . . .
C51 C 0.9391(3) 0.76317(19) 0.32500(17) 0.0228(6) Uani 1 1 d . U . . .
C52 C 1.0401(4) 0.65097(19) 0.02345(19) 0.0295(8) Uani 1 1 d . U . . .
C53 C 0.9316(4) 0.5886(2) -0.0189(2) 0.0372(9) Uani 1 1 d . U . . .
H53A H 0.954123 0.568145 -0.058585 0.056 Uiso 1 1 calc R U . . .
H53B H 0.860607 0.606892 -0.036069 0.056 Uiso 1 1 calc R U . . .
H53C H 0.910447 0.550708 0.010789 0.056 Uiso 1 1 calc R U . . .
C54 C 1.0766(5) 0.7099(2) -0.0227(2) 0.0431(10) Uani 1 1 d . U . . .
H54A H 1.096020 0.688461 -0.063037 0.065 Uiso 1 1 calc R U . . .
H54B H 1.148848 0.748338 0.004317 0.065 Uiso 1 1 calc R U . . .
H54C H 1.008154 0.730646 -0.038834 0.065 Uiso 1 1 calc R U . . .
C55 C 1.1498(4) 0.6213(2) 0.0502(2) 0.0408(10) Uani 1 1 d . U . . .
H55A H 1.172774 0.601303 0.010461 0.061 Uiso 1 1 calc R U . . .
H55B H 1.127252 0.582856 0.079113 0.061 Uiso 1 1 calc R U . . .
H55C H 1.219542 0.660650 0.078124 0.061 Uiso 1 1 calc R U . . .
C56 C 1.2043(3) 0.8198(2) 0.2970(2) 0.0307(8) Uani 1 1 d . U . . .
H56A H 1.254895 0.829330 0.345301 0.046 Uiso 1 1 calc R U . . .
H56B H 1.154822 0.854035 0.289576 0.046 Uiso 1 1 calc R U . . .
H56C H 1.257746 0.825731 0.265038 0.046 Uiso 1 1 calc R U . . .
C57 C 1.2011(3) 0.6902(2) 0.2942(2) 0.0303(8) Uani 1 1 d . U . . .
H57A H 1.248390 0.698410 0.343109 0.045 Uiso 1 1 calc R U . . .
H57B H 1.257688 0.700367 0.264085 0.045 Uiso 1 1 calc R U . . .
H57C H 1.150298 0.639546 0.282474 0.045 Uiso 1 1 calc R U . . .
C62 C 0.7762(3) 0.86437(18) 0.06792(16) 0.0228(7) Uani 1 1 d . U . . .
H62 H 0.708400 0.888115 0.061624 0.027 Uiso 1 1 calc R U . . .
C63 C 0.8027(4) 0.8541(2) -0.00326(18) 0.0327(8) Uani 1 1 d . U . . .
H63A H 0.830307 0.901744 -0.018886 0.049 Uiso 1 1 calc R U . . .
H63B H 0.727721 0.824685 -0.037120 0.049 Uiso 1 1 calc R U . . .
H63C H 0.867168 0.829460 0.000613 0.049 Uiso 1 1 calc R U . . .
C64 C 0.8889(3) 0.91680(19) 0.11811(18) 0.0290(8) Uani 1 1 d . U . . .
H64A H 0.910575 0.962796 0.098696 0.043 Uiso 1 1 calc R U . . .
H64B H 0.957961 0.895595 0.124917 0.043 Uiso 1 1 calc R U . . .
H64C H 0.870868 0.925773 0.163052 0.043 Uiso 1 1 calc R U . . .
C65 C 0.6145(3) 0.71721(19) 0.03062(17) 0.0271(7) Uani 1 1 d . U . . .
H65 H 0.655926 0.716097 -0.008045 0.033 Uiso 1 1 calc R U . . .
C66 C 0.5050(4) 0.7485(2) 0.0062(2) 0.0389(9) Uani 1 1 d . U . . .
H66A H 0.443865 0.715523 -0.032867 0.058 Uiso 1 1 calc R U . . .
H66B H 0.533909 0.796216 -0.008840 0.058 Uiso 1 1 calc R U . . .
H66C H 0.467473 0.753561 0.044855 0.058 Uiso 1 1 calc R U . . .
C67 C 0.5708(4) 0.6401(2) 0.0477(2) 0.0392(10) Uani 1 1 d . U . . .
H67A H 0.517136 0.608654 0.005396 0.059 Uiso 1 1 calc R U . . .
H67B H 0.525151 0.639867 0.083309 0.059 Uiso 1 1 calc R U . . .
H67C H 0.641989 0.622110 0.065264 0.059 Uiso 1 1 calc R U . . .
C68 C 0.8002(3) 0.8916(2) 0.40290(18) 0.0289(8) Uani 1 1 d . U . . .
H68 H 0.733250 0.916146 0.395751 0.035 Uiso 1 1 calc R U . . .
C69 C 0.8435(4) 0.8892(3) 0.48141(19) 0.0427(10) Uani 1 1 d . U . . .
H69A H 0.875865 0.938924 0.505723 0.064 Uiso 1 1 calc R U . . .
H69B H 0.908206 0.864614 0.490387 0.064 Uiso 1 1 calc R U . . .
H69C H 0.774057 0.862620 0.498396 0.064 Uiso 1 1 calc R U . . .
C70 C 0.9053(4) 0.9391(2) 0.3773(2) 0.0370(9) Uani 1 1 d . U . . .
H70A H 0.930372 0.988603 0.401741 0.055 Uiso 1 1 calc R U . . .
H70B H 0.877383 0.940347 0.326979 0.055 Uiso 1 1 calc R U . . .
H70C H 0.975311 0.918753 0.386813 0.055 Uiso 1 1 calc R U . . .
C71 C 0.6250(3) 0.7531(2) 0.39805(18) 0.0279(7) Uani 1 1 d . U . . .
H71 H 0.671491 0.754461 0.447472 0.033 Uiso 1 1 calc R U . . .
C72 C 0.5276(3) 0.7933(2) 0.3981(2) 0.0343(9) Uani 1 1 d . U . . .
H72A H 0.468014 0.767174 0.422117 0.051 Uiso 1 1 calc R U . . .
H72B H 0.485060 0.795652 0.349910 0.051 Uiso 1 1 calc R U . . .
H72C H 0.567446 0.842652 0.422362 0.051 Uiso 1 1 calc R U . . .
C73 C 0.5646(4) 0.6744(2) 0.3675(2) 0.0375(9) Uani 1 1 d . U . . .
H73A H 0.515016 0.649753 0.397404 0.056 Uiso 1 1 calc R U . . .
H73B H 0.628109 0.650386 0.364543 0.056 Uiso 1 1 calc R U . . .
H73C H 0.511624 0.671922 0.320662 0.056 Uiso 1 1 calc R U . . .
C74 C 0.5028(3) 0.77153(19) 0.19765(17) 0.0240(7) Uani 1 1 d . U . . .
C75 C 0.6516(3) 0.68308(19) 0.22186(17) 0.0228(7) Uani 1 1 d . U . . .
C76 C 0.6843(3) 0.89693(19) 0.21826(18) 0.0252(7) Uani 1 1 d . U . . .
C81A C 0.4990(7) -0.0229(4) 0.3174(3) 0.0468(15) Uani 0.763(5) 1 d D U P C 1
H81A H 0.496588 -0.009254 0.270384 0.070 Uiso 0.763(5) 1 calc R U P C 1
H81B H 0.510967 -0.071405 0.319349 0.070 Uiso 0.763(5) 1 calc R U P C 1
H81C H 0.421261 -0.023283 0.328490 0.070 Uiso 0.763(5) 1 calc R U P C 1
C82A C 0.6074(6) 0.0333(3) 0.3714(3) 0.0480(13) Uani 0.763(5) 1 d D U P C 1
H82A H 0.685986 0.034259 0.360043 0.058 Uiso 0.763(5) 1 calc R U P C 1
H82B H 0.596081 0.082488 0.369204 0.058 Uiso 0.763(5) 1 calc R U P C 1
C83A C 0.6113(8) 0.0143(4) 0.4381(3) 0.0562(14) Uani 0.763(5) 1 d D U P C 1
H83A H 0.651407 -0.025148 0.444577 0.067 Uiso 0.763(5) 1 calc R U P C 1
H83B H 0.525875 -0.005309 0.441803 0.067 Uiso 0.763(5) 1 calc R U P C 1
C84A C 0.6774(9) 0.0748(5) 0.4956(5) 0.093(2) Uani 0.763(5) 1 d D U P C 1
H84A H 0.642871 0.116327 0.486891 0.112 Uiso 0.763(5) 1 calc R U P C 1
H84B H 0.663104 0.058544 0.540074 0.112 Uiso 0.763(5) 1 calc R U P C 1
C85A C 0.7891(10) 0.0954(6) 0.5013(6) 0.110(3) Uani 0.763(5) 1 d D U P C 1
H85A H 0.827729 0.135113 0.539757 0.132 Uiso 0.763(5) 1 calc R U P C 1
H85B H 0.824207 0.054870 0.510984 0.132 Uiso 0.763(5) 1 calc R U P C 1
H85C H 0.803965 0.112680 0.457778 0.132 Uiso 0.763(5) 1 calc R U P C 1
C81B C 0.519(2) -0.0245(12) 0.3423(11) 0.0468(15) Uani 0.237(5) 1 d D U P C 2
H81D H 0.516662 -0.075888 0.335269 0.070 Uiso 0.237(5) 1 calc R U P C 2
H81E H 0.438796 -0.020797 0.346005 0.070 Uiso 0.237(5) 1 calc R U P C 2
H81F H 0.539957 -0.000803 0.302527 0.070 Uiso 0.237(5) 1 calc R U P C 2
C82B C 0.620(2) 0.0141(9) 0.4118(10) 0.0480(13) Uani 0.237(5) 1 d D U P C 2
H82C H 0.600816 -0.009209 0.452444 0.058 Uiso 0.237(5) 1 calc R U P C 2
H82D H 0.702475 0.010884 0.408751 0.058 Uiso 0.237(5) 1 calc R U P C 2
C83B C 0.619(2) 0.0852(8) 0.4184(9) 0.0562(14) Uani 0.237(5) 1 d D U P C 2
H83C H 0.533617 0.086213 0.413880 0.067 Uiso 0.237(5) 1 calc R U P C 2
H83D H 0.646134 0.107869 0.379008 0.067 Uiso 0.237(5) 1 calc R U P C 2
C84B C 0.698(3) 0.1310(13) 0.4851(12) 0.093(2) Uani 0.237(5) 1 d D U P C 2
H84C H 0.677458 0.106716 0.525065 0.112 Uiso 0.237(5) 1 calc R U P C 2
H84D H 0.785755 0.134828 0.487767 0.112 Uiso 0.237(5) 1 calc R U P C 2
C85B C 0.686(3) 0.1918(13) 0.4899(16) 0.110(3) Uani 0.237(5) 1 d D U P C 2
H85D H 0.739135 0.219462 0.534183 0.132 Uiso 0.237(5) 1 calc R U P C 2
H85E H 0.708236 0.216547 0.451048 0.132 Uiso 0.237(5) 1 calc R U P C 2
H85F H 0.599922 0.188430 0.488351 0.132 Uiso 0.237(5) 1 calc R U P C 2


_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 C36 1.968(3) . ?
Mo1 C38 2.013(4) . ?
Mo1 C37 2.017(3) . ?
Mo1 P2 2.4432(9) . ?
Mo1 P1A 2.4601(12) . ?
Mo1 S1 2.4602(8) . ?
Mo1 P1B 2.4617(12) . ?
S1 C1 1.765(3) . ?
S1 C13 1.768(3) . ?
P2 C33 1.845(3) . ?
P2 C12 1.855(3) . ?
P2 C30 1.868(3) . ?
O1 C36 1.155(4) . ?
O2 C37 1.143(4) . ?
O3 C38 1.143(4) . ?
C1 C6 1.387(4) . ?
C1 C2 1.401(5) . ?
C2 C3 1.386(5) . ?
C2 P1B 1.840(6) . ?
C2 P1A 1.883(6) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(5) . ?
C4 C14 1.527(5) . ?
C5 C6 1.397(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.546(4) . ?
C7 C19 1.536(4) . ?
C7 C8 1.544(4) . ?
C7 C18 1.547(5) . ?
C8 C13 1.399(4) . ?
C8 C9 1.399(4) . ?
C9 C10 1.401(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(4) . ?
C10 C20B 1.511(13) . ?
C10 C20A 1.558(8) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C14 C17 1.514(5) . ?
C14 C16 1.524(6) . ?
C14 C15 1.540(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 . ?
C20A C23A 1.525(8) . ?
C20A C21A 1.537(7) . ?
C20A C22A 1.541(8) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C20B C23B 1.534(10) . ?
C20B C21B 1.534(10) . ?
C20B C22B 1.534(11) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
P1A C27A 1.835(7) . ?
P1A C24A 1.857(7) . ?
C24A C25A 1.516(9) . ?
C24A C26A 1.530(10) . ?
C24A H24A 1.0000 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C29A 1.527(10) . ?
C27A C28A 1.548(9) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C48A C49 1.323(11) . ?
C48A C47 1.456(11) . ?
C48A C58A 1.545(8) . ?
C58A C59A 1.519(9) . ?
C58A C60A 1.527(11) . ?
C58A C61A 1.534(12) . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
P1B C27B 1.874(7) . ?
P1B C24B 1.877(6) . ?
C24B C26B 1.523(10) . ?
C24B C25B 1.530(9) . ?
C24B H24B 1.0000 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C29B 1.527(10) . ?
C27B C28B 1.546(9) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C48B C47 1.366(11) . ?
C48B C49 1.503(11) . ?
C48B C58B 1.548(8) . ?
C58B C59B 1.520(9) . ?
C58B C61B 1.522(12) . ?
C58B C60B 1.528(11) . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C30 C32 1.528(5) . ?
C30 C31 1.529(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.530(5) . ?
C33 C34 1.536(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Mo2 C74 1.962(3) . ?
Mo2 C75 2.021(4) . ?
Mo2 C76 2.023(4) . ?
Mo2 P4 2.4580(9) . ?
Mo2 S2 2.4621(8) . ?
Mo2 P3 2.4641(9) . ?
S2 C51 1.772(3) . ?
S2 C39 1.777(3) . ?
P3 C40 1.849(3) . ?
P3 C65 1.854(3) . ?
P3 C62 1.867(3) . ?
P4 C50 1.848(3) . ?
P4 C71 1.857(3) . ?
P4 C68 1.866(4) . ?
O4 C74 1.159(4) . ?
O5 C75 1.139(4) . ?
O6 C76 1.149(4) . ?
C39 C44 1.383(5) . ?
C39 C40 1.407(4) . ?
C40 C41 1.393(4) . ?
C41 C42 1.392(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(5) . ?
C42 C52 1.542(5) . ?
C43 C44 1.391(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.548(5) . ?
C45 C46 1.534(5) . ?
C45 C57 1.534(5) . ?
C45 C56 1.551(5) . ?
C46 C51 1.381(5) . ?
C46 C47 1.407(5) . ?
C49 C50 1.399(5) . ?
C50 C51 1.408(5) . ?
C52 C53 1.529(5) . ?
C52 C55 1.532(6) . ?
C52 C54 1.533(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C62 C64 1.522(5) . ?
C62 C63 1.529(5) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.520(5) . ?
C65 C66 1.542(5) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.530(5) . ?
C68 C70 1.533(5) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.513(5) . ?
C71 C72 1.532(5) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C81A C82A 1.560(9) . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C82A C83A 1.387(8) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C83A C84A 1.489(11) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A C85A 1.234(12) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C81B C82B 1.585(12) . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B C83B 1.367(12) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83B C84B 1.501(14) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C84B C85B 1.217(15) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 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
C36 Mo1 C38 84.85(13) . . ?
C36 Mo1 C37 86.32(14) . . ?
C38 Mo1 C37 171.05(14) . . ?
C36 Mo1 P2 101.26(10) . . ?
C38 Mo1 P2 93.59(11) . . ?
C37 Mo1 P2 89.54(9) . . ?
C36 Mo1 P1A 106.16(15) . . ?
C38 Mo1 P1A 89.88(15) . . ?
C37 Mo1 P1A 91.19(13) . . ?
P2 Mo1 P1A 152.56(11) . . ?
C36 Mo1 S1 175.76(10) . . ?
C38 Mo1 S1 98.84(10) . . ?
C37 Mo1 S1 90.03(11) . . ?
P2 Mo1 S1 76.52(3) . . ?
P1A Mo1 S1 76.05(11) . . ?
C36 Mo1 P1B 101.88(14) . . ?
C38 Mo1 P1B 98.37(14) . . ?
C37 Mo1 P1B 82.03(13) . . ?
P2 Mo1 P1B 154.76(11) . . ?
S1 Mo1 P1B 79.72(11) . . ?
C1 S1 C13 99.79(15) . . ?
C1 S1 Mo1 106.93(11) . . ?
C13 S1 Mo1 105.98(11) . . ?
C33 P2 C12 104.93(15) . . ?
C33 P2 C30 101.98(16) . . ?
C12 P2 C30 102.24(15) . . ?
C33 P2 Mo1 121.33(11) . . ?
C12 P2 Mo1 104.92(10) . . ?
C30 P2 Mo1 119.13(12) . . ?
C6 C1 C2 123.3(3) . . ?
C6 C1 S1 120.1(3) . . ?
C2 C1 S1 116.4(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 P1B 121.7(3) . . ?
C1 C2 P1B 120.5(3) . . ?
C3 C2 P1A 125.5(3) . . ?
C1 C2 P1A 116.5(3) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 C14 119.3(3) . . ?
C5 C4 C14 122.9(3) . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C1 C6 C5 116.7(3) . . ?
C1 C6 C7 120.9(3) . . ?
C5 C6 C7 122.3(3) . . ?
C19 C7 C8 111.3(3) . . ?
C19 C7 C6 111.5(3) . . ?
C8 C7 C6 111.5(2) . . ?
C19 C7 C18 107.2(3) . . ?
C8 C7 C18 107.4(3) . . ?
C6 C7 C18 107.6(3) . . ?
C13 C8 C9 116.1(3) . . ?
C13 C8 C7 120.6(3) . . ?
C9 C8 C7 123.2(3) . . ?
C8 C9 C10 123.1(3) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 C20B 116.3(5) . . ?
C9 C10 C20B 125.0(5) . . ?
C11 C10 C20A 123.3(4) . . ?
C9 C10 C20A 118.8(4) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 P2 125.0(2) . . ?
C13 C12 P2 116.9(2) . . ?
C12 C13 C8 123.2(3) . . ?
C12 C13 S1 116.8(2) . . ?
C8 C13 S1 119.9(2) . . ?
C17 C14 C16 109.0(3) . . ?
C17 C14 C4 112.8(3) . . ?
C16 C14 C4 109.1(3) . . ?
C17 C14 C15 107.9(3) . . ?
C16 C14 C15 108.6(3) . . ?
C4 C14 C15 109.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23A C20A C21A 109.7(6) . . ?
C23A C20A C22A 107.4(5) . . ?
C21A C20A C22A 108.2(5) . . ?
C23A C20A C10 111.3(5) . . ?
C21A C20A C10 107.8(5) . . ?
C22A C20A C10 112.3(5) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C10 C20B C23B 113.2(8) . . ?
C10 C20B C21B 110.2(8) . . ?
C23B C20B C21B 109.4(9) . . ?
C10 C20B C22B 108.2(8) . . ?
C23B C20B C22B 108.5(9) . . ?
C21B C20B C22B 107.1(9) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C23B H23D 109.5 . . ?
C20B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C27A P1A C24A 104.6(4) . . ?
C27A P1A C2 104.1(3) . . ?
C24A P1A C2 108.4(3) . . ?
C27A P1A Mo1 119.3(3) . . ?
C24A P1A Mo1 115.5(3) . . ?
C2 P1A Mo1 104.03(18) . . ?
C25A C24A C26A 110.4(6) . . ?
C25A C24A P1A 112.6(6) . . ?
C26A C24A P1A 112.5(5) . . ?
C25A C24A H24A 107.0 . . ?
C26A C24A H24A 107.0 . . ?
P1A C24A H24A 107.0 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C29A C27A C28A 110.3(7) . . ?
C29A C27A P1A 111.1(5) . . ?
C28A C27A P1A 110.0(6) . . ?
C29A C27A H27A 108.5 . . ?
C28A C27A H27A 108.5 . . ?
P1A C27A H27A 108.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C49 C48A C47 120.3(6) . . ?
C49 C48A C58A 118.2(8) . . ?
C47 C48A C58A 120.2(7) . . ?
C59A C58A C60A 108.5(8) . . ?
C59A C58A C61A 109.0(8) . . ?
C60A C58A C61A 107.8(7) . . ?
C59A C58A C48A 112.7(7) . . ?
C60A C58A C48A 109.2(7) . . ?
C61A C58A C48A 109.6(8) . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C58A C60A H60A 109.5 . . ?
C58A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C58A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C58A C61A H61A 109.5 . . ?
C58A C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C58A C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C2 P1B C27B 104.7(3) . . ?
C2 P1B C24B 94.4(3) . . ?
C27B P1B C24B 99.9(4) . . ?
C2 P1B Mo1 105.37(19) . . ?
C27B P1B Mo1 126.2(3) . . ?
C24B P1B Mo1 120.9(3) . . ?
C26B C24B C25B 109.8(7) . . ?
C26B C24B P1B 111.2(5) . . ?
C25B C24B P1B 111.2(5) . . ?
C26B C24B H24B 108.2 . . ?
C25B C24B H24B 108.2 . . ?
P1B C24B H24B 108.2 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29B C27B C28B 108.6(7) . . ?
C29B C27B P1B 114.2(5) . . ?
C28B C27B P1B 108.7(6) . . ?
C29B C27B H27B 108.4 . . ?
C28B C27B H27B 108.4 . . ?
P1B C27B H27B 108.4 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C47 C48B C49 114.3(5) . . ?
C47 C48B C58B 125.3(7) . . ?
C49 C48B C58B 119.0(7) . . ?
C59B C58B C61B 109.6(7) . . ?
C59B C58B C60B 108.2(8) . . ?
C61B C58B C60B 109.3(7) . . ?
C59B C58B C48B 111.7(7) . . ?
C61B C58B C48B 108.8(8) . . ?
C60B C58B C48B 109.2(7) . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C58B C60B H60D 109.5 . . ?
C58B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C58B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C58B C61B H61D 109.5 . . ?
C58B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C58B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C32 C30 C31 109.9(3) . . ?
C32 C30 P2 111.1(2) . . ?
C31 C30 P2 114.3(2) . . ?
C32 C30 H30 107.1 . . ?
C31 C30 H30 107.1 . . ?
P2 C30 H30 107.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 109.9(3) . . ?
C35 C33 P2 111.4(2) . . ?
C34 C33 P2 109.4(2) . . ?
C35 C33 H33 108.7 . . ?
C34 C33 H33 108.7 . . ?
P2 C33 H33 108.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 Mo1 178.2(3) . . ?
O2 C37 Mo1 176.3(3) . . ?
O3 C38 Mo1 175.0(3) . . ?
C74 Mo2 C75 86.04(14) . . ?
C74 Mo2 C76 85.04(14) . . ?
C75 Mo2 C76 171.08(13) . . ?
C74 Mo2 P4 102.43(10) . . ?
C75 Mo2 P4 86.55(10) . . ?
C76 Mo2 P4 95.10(10) . . ?
C74 Mo2 S2 177.47(10) . . ?
C75 Mo2 S2 91.44(10) . . ?
C76 Mo2 S2 97.47(10) . . ?
P4 Mo2 S2 77.15(3) . . ?
C74 Mo2 P3 102.70(10) . . ?
C75 Mo2 P3 88.71(10) . . ?
C76 Mo2 P3 93.52(10) . . ?
P4 Mo2 P3 154.02(3) . . ?
S2 Mo2 P3 77.46(3) . . ?
C51 S2 C39 99.05(16) . . ?
C51 S2 Mo2 105.94(11) . . ?
C39 S2 Mo2 107.17(11) . . ?
C40 P3 C65 104.02(16) . . ?
C40 P3 C62 102.01(15) . . ?
C65 P3 C62 102.40(15) . . ?
C40 P3 Mo2 106.02(10) . . ?
C65 P3 Mo2 122.87(12) . . ?
C62 P3 Mo2 117.00(10) . . ?
C50 P4 C71 104.34(16) . . ?
C50 P4 C68 102.64(17) . . ?
C71 P4 C68 101.36(16) . . ?
C50 P4 Mo2 103.94(10) . . ?
C71 P4 Mo2 122.45(12) . . ?
C68 P4 Mo2 119.57(12) . . ?
C44 C39 C40 123.3(3) . . ?
C44 C39 S2 119.8(2) . . ?
C40 C39 S2 116.8(2) . . ?
C41 C40 C39 116.7(3) . . ?
C41 C40 P3 125.4(3) . . ?
C39 C40 P3 117.9(2) . . ?
C42 C41 C40 122.1(3) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C43 118.3(3) . . ?
C41 C42 C52 119.7(3) . . ?
C43 C42 C52 122.0(3) . . ?
C44 C43 C42 122.0(3) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C39 C44 C43 117.3(3) . . ?
C39 C44 C45 120.9(3) . . ?
C43 C44 C45 121.7(3) . . ?
C46 C45 C57 111.9(3) . . ?
C46 C45 C44 109.9(3) . . ?
C57 C45 C44 111.4(3) . . ?
C46 C45 C56 109.0(3) . . ?
C57 C45 C56 106.8(3) . . ?
C44 C45 C56 107.6(3) . . ?
C51 C46 C47 116.4(3) . . ?
C51 C46 C45 121.6(3) . . ?
C47 C46 C45 122.0(3) . . ?
C48B C47 C46 125.0(5) . . ?
C46 C47 C48A 118.6(5) . . ?
C48A C49 C50 120.3(5) . . ?
C50 C49 C48B 119.8(4) . . ?
C49 C50 C51 117.7(3) . . ?
C49 C50 P4 124.3(3) . . ?
C51 C50 P4 117.9(2) . . ?
C46 C51 C50 123.9(3) . . ?
C46 C51 S2 119.6(3) . . ?
C50 C51 S2 116.5(3) . . ?
C53 C52 C55 108.7(3) . . ?
C53 C52 C54 110.2(3) . . ?
C55 C52 C54 108.6(3) . . ?
C53 C52 C42 108.8(3) . . ?
C55 C52 C42 112.1(3) . . ?
C54 C52 C42 108.5(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C45 C56 H56A 109.5 . . ?
C45 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C45 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C45 C57 H57A 109.5 . . ?
C45 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C45 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C64 C62 C63 109.1(3) . . ?
C64 C62 P3 110.4(2) . . ?
C63 C62 P3 115.3(2) . . ?
C64 C62 H62 107.2 . . ?
C63 C62 H62 107.2 . . ?
P3 C62 H62 107.2 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C65 C66 110.7(3) . . ?
C67 C65 P3 112.1(2) . . ?
C66 C65 P3 108.3(2) . . ?
C67 C65 H65 108.5 . . ?
C66 C65 H65 108.5 . . ?
P3 C65 H65 108.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C70 109.7(3) . . ?
C69 C68 P4 114.2(3) . . ?
C70 C68 P4 111.2(2) . . ?
C69 C68 H68 107.1 . . ?
C70 C68 H68 107.1 . . ?
P4 C68 H68 107.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 C71 C72 110.5(3) . . ?
C73 C71 P4 111.8(3) . . ?
C72 C71 P4 109.7(2) . . ?
C73 C71 H71 108.3 . . ?
C72 C71 H71 108.3 . . ?
P4 C71 H71 108.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O4 C74 Mo2 178.6(3) . . ?
O5 C75 Mo2 175.5(3) . . ?
O6 C76 Mo2 175.6(3) . . ?
C82A C81A H81A 109.5 . . ?
C82A C81A H81B 109.5 . . ?
H81A C81A H81B 109.5 . . ?
C82A C81A H81C 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
C83A C82A C81A 109.8(6) . . ?
C83A C82A H82A 109.7 . . ?
C81A C82A H82A 109.7 . . ?
C83A C82A H82B 109.7 . . ?
C81A C82A H82B 109.7 . . ?
H82A C82A H82B 108.2 . . ?
C82A C83A C84A 114.9(6) . . ?
C82A C83A H83A 108.5 . . ?
C84A C83A H83A 108.5 . . ?
C82A C83A H83B 108.5 . . ?
C84A C83A H83B 108.5 . . ?
H83A C83A H83B 107.5 . . ?
C85A C84A C83A 113.0(10) . . ?
C85A C84A H84A 109.0 . . ?
C83A C84A H84A 109.0 . . ?
C85A C84A H84B 109.0 . . ?
C83A C84A H84B 109.0 . . ?
H84A C84A H84B 107.8 . . ?
C84A C85A H85A 109.5 . . ?
C84A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
C84A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C82B C81B H81D 109.5 . . ?
C82B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C82B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C83B C82B C81B 106.5(13) . . ?
C83B C82B H82C 110.4 . . ?
C81B C82B H82C 110.4 . . ?
C83B C82B H82D 110.4 . . ?
C81B C82B H82D 110.4 . . ?
H82C C82B H82D 108.6 . . ?
C82B C83B C84B 116.1(13) . . ?
C82B C83B H83C 108.3 . . ?
C84B C83B H83C 108.3 . . ?
C82B C83B H83D 108.3 . . ?
C84B C83B H83D 108.3 . . ?
H83C C83B H83D 107.4 . . ?
C85B C84B C83B 112.6(17) . . ?
C85B C84B H84C 109.1 . . ?
C83B C84B H84C 109.1 . . ?
C85B C84B H84D 109.1 . . ?
C83B C84B H84D 109.1 . . ?
H84C C84B H84D 107.8 . . ?
C84B C85B H85D 109.5 . . ?
C84B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
C84B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 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
C13 S1 C1 C6 -39.9(3) . . . . ?
Mo1 S1 C1 C6 -150.0(3) . . . . ?
C13 S1 C1 C2 143.9(3) . . . . ?
Mo1 S1 C1 C2 33.7(3) . . . . ?
C6 C1 C2 C3 -6.4(5) . . . . ?
S1 C1 C2 C3 169.7(3) . . . . ?
C6 C1 C2 P1B 167.4(3) . . . . ?
S1 C1 C2 P1B -16.5(4) . . . . ?
C6 C1 C2 P1A -178.6(3) . . . . ?
S1 C1 C2 P1A -2.5(4) . . . . ?
C1 C2 C3 C4 2.0(5) . . . . ?
P1B C2 C3 C4 -171.6(3) . . . . ?
P1A C2 C3 C4 173.5(3) . . . . ?
C2 C3 C4 C5 3.1(5) . . . . ?
C2 C3 C4 C14 -178.1(3) . . . . ?
C3 C4 C5 C6 -4.5(5) . . . . ?
C14 C4 C5 C6 176.8(3) . . . . ?
C2 C1 C6 C5 5.1(5) . . . . ?
S1 C1 C6 C5 -170.9(3) . . . . ?
C2 C1 C6 C7 -179.2(3) . . . . ?
S1 C1 C6 C7 4.8(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C4 C5 C6 C7 -175.2(3) . . . . ?
C1 C6 C7 C19 164.0(3) . . . . ?
C5 C6 C7 C19 -20.6(4) . . . . ?
C1 C6 C7 C8 38.9(4) . . . . ?
C5 C6 C7 C8 -145.7(3) . . . . ?
C1 C6 C7 C18 -78.7(4) . . . . ?
C5 C6 C7 C18 96.8(4) . . . . ?
C19 C7 C8 C13 -166.6(3) . . . . ?
C6 C7 C8 C13 -41.4(4) . . . . ?
C18 C7 C8 C13 76.3(4) . . . . ?
C19 C7 C8 C9 17.6(4) . . . . ?
C6 C7 C8 C9 142.8(3) . . . . ?
C18 C7 C8 C9 -99.5(4) . . . . ?
C13 C8 C9 C10 -1.6(5) . . . . ?
C7 C8 C9 C10 174.4(3) . . . . ?
C8 C9 C10 C11 2.5(5) . . . . ?
C8 C9 C10 C20B -166.8(6) . . . . ?
C8 C9 C10 C20A -179.9(4) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C20B C10 C11 C12 169.6(5) . . . . ?
C20A C10 C11 C12 -178.1(4) . . . . ?
C10 C11 C12 C13 -1.9(5) . . . . ?
C10 C11 C12 P2 178.6(3) . . . . ?
C33 P2 C12 C11 -24.9(3) . . . . ?
C30 P2 C12 C11 81.2(3) . . . . ?
Mo1 P2 C12 C11 -153.8(3) . . . . ?
C33 P2 C12 C13 155.6(3) . . . . ?
C30 P2 C12 C13 -98.3(3) . . . . ?
Mo1 P2 C12 C13 26.7(3) . . . . ?
C11 C12 C13 C8 2.8(5) . . . . ?
P2 C12 C13 C8 -177.7(3) . . . . ?
C11 C12 C13 S1 -174.4(2) . . . . ?
P2 C12 C13 S1 5.1(3) . . . . ?
C9 C8 C13 C12 -1.1(5) . . . . ?
C7 C8 C13 C12 -177.2(3) . . . . ?
C9 C8 C13 S1 176.1(2) . . . . ?
C7 C8 C13 S1 0.0(4) . . . . ?
C1 S1 C13 C12 -145.4(3) . . . . ?
Mo1 S1 C13 C12 -34.5(3) . . . . ?
C1 S1 C13 C8 37.3(3) . . . . ?
Mo1 S1 C13 C8 148.2(2) . . . . ?
C3 C4 C14 C17 172.5(3) . . . . ?
C5 C4 C14 C17 -8.8(5) . . . . ?
C3 C4 C14 C16 -66.2(4) . . . . ?
C5 C4 C14 C16 112.5(4) . . . . ?
C3 C4 C14 C15 52.4(5) . . . . ?
C5 C4 C14 C15 -128.9(4) . . . . ?
C11 C10 C20A C23A -1.5(7) . . . . ?
C9 C10 C20A C23A -178.9(5) . . . . ?
C11 C10 C20A C21A -121.9(5) . . . . ?
C9 C10 C20A C21A 60.7(6) . . . . ?
C11 C10 C20A C22A 118.9(5) . . . . ?
C9 C10 C20A C22A -58.5(6) . . . . ?
C11 C10 C20B C23B -55.7(9) . . . . ?
C9 C10 C20B C23B 113.7(8) . . . . ?
C11 C10 C20B C21B -178.6(7) . . . . ?
C9 C10 C20B C21B -9.2(11) . . . . ?
C11 C10 C20B C22B 64.6(8) . . . . ?
C9 C10 C20B C22B -126.0(7) . . . . ?
C3 C2 P1A C27A 33.4(5) . . . . ?
C1 C2 P1A C27A -155.0(4) . . . . ?
C3 C2 P1A C24A -77.5(4) . . . . ?
C1 C2 P1A C24A 94.1(4) . . . . ?
C3 C2 P1A Mo1 159.1(3) . . . . ?
C1 C2 P1A Mo1 -29.4(3) . . . . ?
C27A P1A C24A C25A -49.1(7) . . . . ?
C2 P1A C24A C25A 61.5(6) . . . . ?
Mo1 P1A C24A C25A 177.7(5) . . . . ?
C27A P1A C24A C26A -174.7(6) . . . . ?
C2 P1A C24A C26A -64.1(6) . . . . ?
Mo1 P1A C24A C26A 52.2(7) . . . . ?
C24A P1A C27A C29A 175.9(6) . . . . ?
C2 P1A C27A C29A 62.3(6) . . . . ?
Mo1 P1A C27A C29A -53.1(6) . . . . ?
C24A P1A C27A C28A -61.8(7) . . . . ?
C2 P1A C27A C28A -175.4(5) . . . . ?
Mo1 P1A C27A C28A 69.3(6) . . . . ?
C49 C48A C58A C59A 174.2(9) . . . . ?
C47 C48A C58A C59A 7.2(13) . . . . ?
C49 C48A C58A C60A 53.6(11) . . . . ?
C47 C48A C58A C60A -113.5(9) . . . . ?
C49 C48A C58A C61A -64.3(10) . . . . ?
C47 C48A C58A C61A 128.7(8) . . . . ?
C3 C2 P1B C27B 29.6(4) . . . . ?
C1 C2 P1B C27B -143.9(4) . . . . ?
C3 C2 P1B C24B -71.9(4) . . . . ?
C1 C2 P1B C24B 114.6(4) . . . . ?
C3 C2 P1B Mo1 164.4(3) . . . . ?
C1 C2 P1B Mo1 -9.1(4) . . . . ?
C2 P1B C24B C26B -58.5(6) . . . . ?
C27B P1B C24B C26B -164.2(6) . . . . ?
Mo1 P1B C24B C26B 52.3(6) . . . . ?
C2 P1B C24B C25B 178.8(6) . . . . ?
C27B P1B C24B C25B 73.0(7) . . . . ?
Mo1 P1B C24B C25B -70.4(7) . . . . ?
C2 P1B C27B C29B 47.5(6) . . . . ?
C24B P1B C27B C29B 144.7(6) . . . . ?
Mo1 P1B C27B C29B -74.6(6) . . . . ?
C2 P1B C27B C28B 169.0(6) . . . . ?
C24B P1B C27B C28B -93.8(7) . . . . ?
Mo1 P1B C27B C28B 46.9(8) . . . . ?
C47 C48B C58B C59B -14.7(13) . . . . ?
C49 C48B C58B C59B 179.1(8) . . . . ?
C47 C48B C58B C61B 106.4(9) . . . . ?
C49 C48B C58B C61B -59.7(9) . . . . ?
C47 C48B C58B C60B -134.3(9) . . . . ?
C49 C48B C58B C60B 59.5(10) . . . . ?
C33 P2 C30 C32 173.4(2) . . . . ?
C12 P2 C30 C32 65.1(3) . . . . ?
Mo1 P2 C30 C32 -49.9(3) . . . . ?
C33 P2 C30 C31 48.4(3) . . . . ?
C12 P2 C30 C31 -60.0(3) . . . . ?
Mo1 P2 C30 C31 -175.0(2) . . . . ?
C12 P2 C33 C35 -70.6(3) . . . . ?
C30 P2 C33 C35 -176.9(2) . . . . ?
Mo1 P2 C33 C35 47.7(3) . . . . ?
C12 P2 C33 C34 167.7(2) . . . . ?
C30 P2 C33 C34 61.4(3) . . . . ?
Mo1 P2 C33 C34 -74.0(3) . . . . ?
C51 S2 C39 C44 -40.3(3) . . . . ?
Mo2 S2 C39 C44 -150.2(2) . . . . ?
C51 S2 C39 C40 143.0(3) . . . . ?
Mo2 S2 C39 C40 33.1(3) . . . . ?
C44 C39 C40 C41 -4.7(5) . . . . ?
S2 C39 C40 C41 171.9(2) . . . . ?
C44 C39 C40 P3 175.3(3) . . . . ?
S2 C39 C40 P3 -8.1(3) . . . . ?
C65 P3 C40 C41 28.6(3) . . . . ?
C62 P3 C40 C41 -77.6(3) . . . . ?
Mo2 P3 C40 C41 159.4(3) . . . . ?
C65 P3 C40 C39 -151.4(3) . . . . ?
C62 P3 C40 C39 102.4(3) . . . . ?
Mo2 P3 C40 C39 -20.6(3) . . . . ?
C39 C40 C41 C42 1.4(5) . . . . ?
P3 C40 C41 C42 -178.6(3) . . . . ?
C40 C41 C42 C43 2.3(5) . . . . ?
C40 C41 C42 C52 -175.7(3) . . . . ?
C41 C42 C43 C44 -3.0(5) . . . . ?
C52 C42 C43 C44 174.9(3) . . . . ?
C40 C39 C44 C43 4.0(5) . . . . ?
S2 C39 C44 C43 -172.5(2) . . . . ?
C40 C39 C44 C45 -178.9(3) . . . . ?
S2 C39 C44 C45 4.6(4) . . . . ?
C42 C43 C44 C39 0.0(5) . . . . ?
C42 C43 C44 C45 -177.1(3) . . . . ?
C39 C44 C45 C46 40.4(4) . . . . ?
C43 C44 C45 C46 -142.6(3) . . . . ?
C39 C44 C45 C57 165.0(3) . . . . ?
C43 C44 C45 C57 -17.9(4) . . . . ?
C39 C44 C45 C56 -78.2(4) . . . . ?
C43 C44 C45 C56 98.8(4) . . . . ?
C57 C45 C46 C51 -169.1(3) . . . . ?
C44 C45 C46 C51 -44.7(4) . . . . ?
C56 C45 C46 C51 73.0(4) . . . . ?
C57 C45 C46 C47 13.1(5) . . . . ?
C44 C45 C46 C47 137.4(4) . . . . ?
C56 C45 C46 C47 -104.8(4) . . . . ?
C49 C48B C47 C46 -18.3(10) . . . . ?
C58B C48B C47 C46 175.0(7) . . . . ?
C51 C46 C47 C48B 8.8(8) . . . . ?
C45 C46 C47 C48B -173.2(6) . . . . ?
C51 C46 C47 C48A -10.9(7) . . . . ?
C45 C46 C47 C48A 167.0(5) . . . . ?
C49 C48A C47 C46 20.3(10) . . . . ?
C58A C48A C47 C46 -173.0(6) . . . . ?
C47 C48A C49 C50 -18.5(11) . . . . ?
C58A C48A C49 C50 174.5(6) . . . . ?
C47 C48B C49 C50 19.3(9) . . . . ?
C58B C48B C49 C50 -173.0(6) . . . . ?
C48A C49 C50 C51 8.0(7) . . . . ?
C48B C49 C50 C51 -11.3(7) . . . . ?
C48A C49 C50 P4 -174.0(5) . . . . ?
C48B C49 C50 P4 166.6(5) . . . . ?
C71 P4 C50 C49 -20.9(4) . . . . ?
C68 P4 C50 C49 84.6(4) . . . . ?
Mo2 P4 C50 C49 -150.2(3) . . . . ?
C71 P4 C50 C51 157.1(3) . . . . ?
C68 P4 C50 C51 -97.5(3) . . . . ?
Mo2 P4 C50 C51 27.8(3) . . . . ?
C47 C46 C51 C50 0.9(5) . . . . ?
C45 C46 C51 C50 -177.0(3) . . . . ?
C47 C46 C51 S2 -179.3(3) . . . . ?
C45 C46 C51 S2 2.8(5) . . . . ?
C49 C50 C51 C46 1.0(5) . . . . ?
P4 C50 C51 C46 -177.1(3) . . . . ?
C49 C50 C51 S2 -178.8(3) . . . . ?
P4 C50 C51 S2 3.1(4) . . . . ?
C39 S2 C51 C46 36.5(3) . . . . ?
Mo2 S2 C51 C46 147.4(3) . . . . ?
C39 S2 C51 C50 -143.7(3) . . . . ?
Mo2 S2 C51 C50 -32.8(3) . . . . ?
C41 C42 C52 C53 -55.5(4) . . . . ?
C43 C42 C52 C53 126.6(4) . . . . ?
C41 C42 C52 C55 -175.7(3) . . . . ?
C43 C42 C52 C55 6.4(5) . . . . ?
C41 C42 C52 C54 64.4(4) . . . . ?
C43 C42 C52 C54 -113.5(4) . . . . ?
C40 P3 C62 C64 -59.8(3) . . . . ?
C65 P3 C62 C64 -167.3(2) . . . . ?
Mo2 P3 C62 C64 55.4(3) . . . . ?
C40 P3 C62 C63 64.5(3) . . . . ?
C65 P3 C62 C63 -43.0(3) . . . . ?
Mo2 P3 C62 C63 179.6(2) . . . . ?
C40 P3 C65 C67 67.4(3) . . . . ?
C62 P3 C65 C67 173.3(3) . . . . ?
Mo2 P3 C65 C67 -52.6(3) . . . . ?
C40 P3 C65 C66 -170.1(3) . . . . ?
C62 P3 C65 C66 -64.2(3) . . . . ?
Mo2 P3 C65 C66 69.9(3) . . . . ?
C50 P4 C68 C69 -58.5(3) . . . . ?
C71 P4 C68 C69 49.2(3) . . . . ?
Mo2 P4 C68 C69 -172.8(2) . . . . ?
C50 P4 C68 C70 66.3(3) . . . . ?
C71 P4 C68 C70 174.0(3) . . . . ?
Mo2 P4 C68 C70 -48.0(3) . . . . ?
C50 P4 C71 C73 -69.7(3) . . . . ?
C68 P4 C71 C73 -176.1(3) . . . . ?
Mo2 P4 C71 C73 47.5(3) . . . . ?
C50 P4 C71 C72 167.3(3) . . . . ?
C68 P4 C71 C72 61.0(3) . . . . ?
Mo2 P4 C71 C72 -75.4(3) . . . . ?
C81A C82A C83A C84A -158.8(7) . . . . ?
C82A C83A C84A C85A -68.4(12) . . . . ?
C81B C82B C83B C84B 173(2) . . . . ?
C82B C83B C84B C85B -175(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C26A^a H26C^a O3 0.98 2.65 3.447(10) 138.2 . yes
C29B^b H29E^b O2 0.98 2.50 3.385(9) 149.6 . yes
C64 H64C S2 0.98 2.96 3.447(4) 111.7 . yes
C71 H71 O3 1.00 2.45 3.403(4) 158.9 2_666 yes

_refine_diff_density_max         1.539
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_PSP-Mo-N-I_P-1
_audit_block_doi                 10.5517/ccdc.csd.cc2jkh6t
_database_code_depnum_ccdc_archive 'CCDC 2340506'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-2v9z2 2024
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H55 I Mo N P2 S'
_chemical_formula_weight         806.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0985(17)
_cell_length_b                   12.043(2)
_cell_length_c                   16.428(3)
_cell_angle_alpha                76.957(3)
_cell_angle_beta                 82.444(3)
_cell_angle_gamma                73.782(3)
_cell_volume                     1863.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3435
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.33

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             826
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.345
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .9240
_exptl_absorpt_correction_T_max  .9999
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19263
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.276
_diffrn_reflns_theta_max         28.670
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9502
_reflns_number_gt                6611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+4.5102P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9502
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.56970(5) 0.12455(5) 0.78488(3) 0.01754(13) Uani 1 1 d . . . . .
N1 N 0.6731(6) 0.0239(5) 0.8503(3) 0.0259(12) Uani 1 1 d . . . . .
I1 I 0.39819(4) 0.01123(4) 0.73076(3) 0.02701(13) Uani 1 1 d . . . . .
S1 S 0.64367(15) 0.29335(13) 0.78474(9) 0.0172(3) Uani 1 1 d . . . . .
P1 P 0.39295(16) 0.22036(14) 0.88822(10) 0.0185(3) Uani 1 1 d . . . . .
P2 P 0.73169(16) 0.13186(14) 0.65536(10) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.5012(6) 0.4102(5) 0.8087(4) 0.0169(12) Uani 1 1 d . . . . .
C2 C 0.3872(6) 0.3790(5) 0.8560(4) 0.0198(12) Uani 1 1 d . . . . .
C3 C 0.2760(6) 0.4687(6) 0.8762(4) 0.0205(13) Uani 1 1 d . . . . .
H3 H 0.2000 0.4486 0.9111 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2724(6) 0.5865(6) 0.8469(4) 0.0189(12) Uani 1 1 d . . . . .
C5 C 0.3899(6) 0.6143(6) 0.7993(4) 0.0217(13) Uani 1 1 d . . . . .
H5 H 0.3902 0.6947 0.7795 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7129(6) 0.5285(6) 0.5778(4) 0.0218(13) Uani 1 1 d . . . . .
H6 H 0.7040 0.6110 0.5625 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7578(6) 0.4620(6) 0.5162(4) 0.0213(13) Uani 1 1 d . . . . .
C8 C 0.5050(6) 0.5263(6) 0.7807(4) 0.0201(12) Uani 1 1 d . . . . .
C9 C 0.6354(6) 0.5562(5) 0.7295(4) 0.0190(12) Uani 1 1 d . . . . .
C10 C 0.6803(6) 0.4812(6) 0.6607(4) 0.0191(12) Uani 1 1 d . . . . .
C11 C 0.7669(6) 0.3406(6) 0.5385(4) 0.0208(13) Uani 1 1 d . . . . .
H11 H 0.7983 0.2929 0.4974 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7301(6) 0.2890(5) 0.6210(4) 0.0174(12) Uani 1 1 d . . . . .
C13 C 0.6881(6) 0.3612(5) 0.6799(4) 0.0172(12) Uani 1 1 d . . . . .
C14 C 0.1430(7) 0.6810(6) 0.8677(5) 0.0289(15) Uani 1 1 d . . . . .
C15 C 0.1201(8) 0.6690(7) 0.9633(5) 0.0356(18) Uani 1 1 d . . . . .
H15A H 0.0432 0.7340 0.9769 0.053 Uiso 1 1 calc R U . . .
H15B H 0.2042 0.6715 0.9857 0.053 Uiso 1 1 calc R U . . .
H15C H 0.0981 0.5937 0.9883 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0167(7) 0.6612(7) 0.8358(5) 0.0370(18) Uani 1 1 d . . . . .
H16A H -0.0651 0.7247 0.8455 0.055 Uiso 1 1 calc R U . . .
H16B H 0.0015 0.5852 0.8658 0.055 Uiso 1 1 calc R U . . .
H16C H 0.0333 0.6611 0.7757 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1509(8) 0.8051(6) 0.8294(5) 0.0331(16) Uani 1 1 d . . . . .
H17A H 0.0649 0.8608 0.8446 0.050 Uiso 1 1 calc R U . . .
H17B H 0.1639 0.8144 0.7682 0.050 Uiso 1 1 calc R U . . .
H17C H 0.2290 0.8209 0.8502 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6129(7) 0.6876(6) 0.6937(5) 0.0261(14) Uani 1 1 d . . . . .
H18A H 0.6969 0.7019 0.6608 0.039 Uiso 1 1 calc R U . . .
H18B H 0.5919 0.7309 0.7396 0.039 Uiso 1 1 calc R U . . .
H18C H 0.5355 0.7145 0.6576 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7537(6) 0.5213(6) 0.7890(4) 0.0229(14) Uani 1 1 d . . . . .
H19A H 0.8388 0.5340 0.7567 0.034 Uiso 1 1 calc R U . . .
H19B H 0.7684 0.4379 0.8159 0.034 Uiso 1 1 calc R U . . .
H19C H 0.7287 0.5698 0.8319 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7874(7) 0.5200(6) 0.4247(4) 0.0265(14) Uani 1 1 d . . . . .
C21 C 0.8490(11) 0.6239(9) 0.4195(5) 0.058(3) Uani 1 1 d . . . . .
H21A H 0.8768 0.6533 0.3609 0.087 Uiso 1 1 calc R U . . .
H21B H 0.9300 0.5981 0.4526 0.087 Uiso 1 1 calc R U . . .
H21C H 0.7797 0.6871 0.4416 0.087 Uiso 1 1 calc R U . . .
C22 C 0.6539(9) 0.5671(11) 0.3827(6) 0.068(3) Uani 1 1 d . . . . .
H22A H 0.6709 0.6094 0.3256 0.102 Uiso 1 1 calc R U . . .
H22B H 0.5879 0.6212 0.4145 0.102 Uiso 1 1 calc R U . . .
H22C H 0.6157 0.5015 0.3807 0.102 Uiso 1 1 calc R U . . .
C23 C 0.8908(13) 0.4346(9) 0.3786(6) 0.075(4) Uani 1 1 d . . . . .
H23A H 0.9237 0.4778 0.3254 0.090 Uiso 1 1 calc R U . . .
H23B H 0.8468 0.3770 0.3676 0.090 Uiso 1 1 calc R U . . .
H23C H 0.9691 0.3935 0.4129 0.090 Uiso 1 1 calc R U . . .
C24 C 0.4528(7) 0.1812(6) 0.9960(4) 0.0222(13) Uani 1 1 d . . . . .
H24 H 0.4639 0.0945 1.0161 0.027 Uiso 1 1 calc R U . . .
C25 C 0.5943(8) 0.2040(7) 0.9959(4) 0.0309(16) Uani 1 1 d . . . . .
H25A H 0.6074 0.2510 1.0320 0.037 Uiso 1 1 calc R U . . .
H25B H 0.6693 0.1711 0.9598 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3513(8) 0.2436(7) 1.0593(4) 0.0316(16) Uani 1 1 d . . . . .
H26A H 0.3918 0.2222 1.1135 0.047 Uiso 1 1 calc R U . . .
H26B H 0.2650 0.2193 1.0656 0.047 Uiso 1 1 calc R U . . .
H26C H 0.3322 0.3291 1.0392 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2082(6) 0.2213(6) 0.9052(4) 0.0204(13) Uani 1 1 d . . . . .
H27 H 0.1639 0.2723 0.9469 0.024 Uiso 1 1 calc R U . . .
C28 C 0.1343(6) 0.2737(6) 0.8244(4) 0.0255(14) Uani 1 1 d . . . . .
H28A H 0.0360 0.2761 0.8360 0.038 Uiso 1 1 calc R U . . .
H28B H 0.1752 0.2247 0.7827 0.038 Uiso 1 1 calc R U . . .
H28C H 0.1444 0.3539 0.8027 0.038 Uiso 1 1 calc R U . . .
C29 C 0.1941(7) 0.0962(6) 0.9428(4) 0.0257(14) Uani 1 1 d . . . . .
H29A H 0.0963 0.0961 0.9482 0.039 Uiso 1 1 calc R U . . .
H29B H 0.2310 0.0700 0.9982 0.039 Uiso 1 1 calc R U . . .
H29C H 0.2460 0.0426 0.9061 0.039 Uiso 1 1 calc R U . . .
C30 C 0.9137(6) 0.0596(6) 0.6816(4) 0.0227(13) Uani 1 1 d . . . . .
H30 H 0.9191 -0.0255 0.7054 0.027 Uiso 1 1 calc R U . . .
C31 C 0.9548(6) 0.1093(6) 0.7488(4) 0.0257(14) Uani 1 1 d . . . . .
H31A H 1.0476 0.0638 0.7649 0.039 Uiso 1 1 calc R U . . .
H31B H 0.8886 0.1041 0.7979 0.039 Uiso 1 1 calc R U . . .
H31C H 0.9549 0.1920 0.7270 0.039 Uiso 1 1 calc R U . . .
C32 C 1.0194(7) 0.0637(7) 0.6059(4) 0.0311(16) Uani 1 1 d . . . . .
H32A H 1.1124 0.0236 0.6243 0.047 Uiso 1 1 calc R U . . .
H32B H 1.0156 0.1460 0.5797 0.047 Uiso 1 1 calc R U . . .
H32C H 0.9981 0.0240 0.5653 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7186(7) 0.0842(6) 0.5576(4) 0.0224(13) Uani 1 1 d . . . . .
H33 H 0.7959 0.1018 0.5165 0.027 Uiso 1 1 calc R U . . .
C34 C 0.7365(8) -0.0500(6) 0.5775(5) 0.0298(15) Uani 1 1 d . . . . .
H34A H 0.7184 -0.0750 0.5281 0.045 Uiso 1 1 calc R U . . .
H34B H 0.6712 -0.0703 0.6244 0.045 Uiso 1 1 calc R U . . .
H34C H 0.8312 -0.0904 0.5925 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5835(8) 0.1479(7) 0.5187(4) 0.0295(15) Uani 1 1 d . . . . .
H35A H 0.5803 0.1191 0.4679 0.044 Uiso 1 1 calc R U . . .
H35B H 0.5760 0.2328 0.5042 0.044 Uiso 1 1 calc R U . . .
H35C H 0.5064 0.1331 0.5587 0.044 Uiso 1 1 calc R U . . .


_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 N1 1.648(6) . ?
Mo1 S1 2.3530(16) . ?
Mo1 P2 2.5083(17) . ?
Mo1 P1 2.5172(16) . ?
Mo1 I1 2.8152(7) . ?
S1 C1 1.782(6) . ?
S1 C13 1.789(6) . ?
P1 C27 1.847(6) . ?
P1 C2 1.850(6) . ?
P1 C24 1.863(6) . ?
P2 C12 1.845(6) . ?
P2 C33 1.855(6) . ?
P2 C30 1.862(6) . ?
C1 C8 1.380(9) . ?
C1 C2 1.395(8) . ?
C2 C3 1.387(8) . ?
C3 C4 1.382(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(8) . ?
C4 C14 1.532(9) . ?
C5 C8 1.390(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(9) . ?
C6 C10 1.387(9) . ?
C6 H6 0.9500 . ?
C7 C11 1.405(9) . ?
C7 C20 1.536(9) . ?
C8 C9 1.552(8) . ?
C9 C18 1.521(9) . ?
C9 C10 1.549(8) . ?
C9 C19 1.549(9) . ?
C10 C13 1.389(9) . ?
C11 C12 1.407(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(8) . ?
C14 C17 1.505(10) . ?
C14 C16 1.537(10) . ?
C14 C15 1.537(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 1.502(11) . ?
C20 C23 1.504(11) . ?
C20 C21 1.528(11) . ?
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 C26 1.528(9) . ?
C24 C25 1.529(9) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.529(9) . ?
C27 C29 1.532(9) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.518(9) . ?
C30 C32 1.530(9) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.511(10) . ?
C33 C34 1.538(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
N1 Mo1 S1 101.1(2) . . ?
N1 Mo1 P2 99.34(19) . . ?
S1 Mo1 P2 78.59(5) . . ?
N1 Mo1 P1 99.73(19) . . ?
S1 Mo1 P1 78.50(5) . . ?
P2 Mo1 P1 152.55(6) . . ?
N1 Mo1 I1 107.26(19) . . ?
S1 Mo1 I1 151.62(5) . . ?
P2 Mo1 I1 96.48(4) . . ?
P1 Mo1 I1 96.50(4) . . ?
C1 S1 C13 98.1(3) . . ?
C1 S1 Mo1 110.7(2) . . ?
C13 S1 Mo1 110.4(2) . . ?
C27 P1 C2 103.0(3) . . ?
C27 P1 C24 103.9(3) . . ?
C2 P1 C24 103.0(3) . . ?
C27 P1 Mo1 127.1(2) . . ?
C2 P1 Mo1 104.2(2) . . ?
C24 P1 Mo1 112.8(2) . . ?
C12 P2 C33 104.3(3) . . ?
C12 P2 C30 103.2(3) . . ?
C33 P2 C30 104.0(3) . . ?
C12 P2 Mo1 104.6(2) . . ?
C33 P2 Mo1 127.3(2) . . ?
C30 P2 Mo1 110.9(2) . . ?
C8 C1 C2 122.2(5) . . ?
C8 C1 S1 120.6(5) . . ?
C2 C1 S1 117.3(5) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 P1 123.8(5) . . ?
C1 C2 P1 118.1(5) . . ?
C4 C3 C2 122.1(6) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.0(6) . . ?
C3 C4 C14 119.3(6) . . ?
C5 C4 C14 122.7(6) . . ?
C8 C5 C4 121.3(6) . . ?
C8 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C10 123.6(6) . . ?
C7 C6 H6 118.2 . . ?
C10 C6 H6 118.2 . . ?
C6 C7 C11 118.0(6) . . ?
C6 C7 C20 121.3(6) . . ?
C11 C7 C20 120.6(6) . . ?
C1 C8 C5 118.4(6) . . ?
C1 C8 C9 120.1(5) . . ?
C5 C8 C9 121.5(6) . . ?
C18 C9 C10 112.3(5) . . ?
C18 C9 C19 106.6(5) . . ?
C10 C9 C19 108.2(5) . . ?
C18 C9 C8 112.4(5) . . ?
C10 C9 C8 108.7(5) . . ?
C19 C9 C8 108.4(5) . . ?
C6 C10 C13 116.6(6) . . ?
C6 C10 C9 122.8(6) . . ?
C13 C10 C9 120.6(5) . . ?
C7 C11 C12 120.6(6) . . ?
C7 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 118.0(6) . . ?
C13 C12 P2 118.1(5) . . ?
C11 C12 P2 123.9(5) . . ?
C10 C13 C12 123.1(6) . . ?
C10 C13 S1 119.6(5) . . ?
C12 C13 S1 117.3(5) . . ?
C17 C14 C4 113.8(6) . . ?
C17 C14 C16 107.8(6) . . ?
C4 C14 C16 109.2(5) . . ?
C17 C14 C15 108.6(6) . . ?
C4 C14 C15 109.0(6) . . ?
C16 C14 C15 108.3(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C23 111.1(8) . . ?
C22 C20 C21 107.5(8) . . ?
C23 C20 C21 106.5(8) . . ?
C22 C20 C7 109.0(6) . . ?
C23 C20 C7 111.4(6) . . ?
C21 C20 C7 111.2(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 . . ?
C26 C24 C25 109.5(6) . . ?
C26 C24 P1 114.1(5) . . ?
C25 C24 P1 111.2(4) . . ?
C26 C24 H24 107.2 . . ?
C25 C24 H24 107.2 . . ?
P1 C24 H24 107.2 . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 111.8(5) . . ?
C28 C27 P1 111.4(4) . . ?
C29 C27 P1 109.7(4) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
P1 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 109.8(5) . . ?
C31 C30 P2 112.0(4) . . ?
C32 C30 P2 114.0(5) . . ?
C31 C30 H30 106.9 . . ?
C32 C30 H30 106.9 . . ?
P2 C30 H30 106.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 110.8(6) . . ?
C35 C33 P2 112.2(4) . . ?
C34 C33 P2 108.6(5) . . ?
C35 C33 H33 108.4 . . ?
C34 C33 H33 108.4 . . ?
P2 C33 H33 108.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
C13 S1 C1 C8 -38.4(6) . . . . ?
Mo1 S1 C1 C8 -153.8(5) . . . . ?
C13 S1 C1 C2 141.3(5) . . . . ?
Mo1 S1 C1 C2 25.9(5) . . . . ?
C8 C1 C2 C3 -1.1(9) . . . . ?
S1 C1 C2 C3 179.2(5) . . . . ?
C8 C1 C2 P1 178.9(5) . . . . ?
S1 C1 C2 P1 -0.9(7) . . . . ?
C27 P1 C2 C3 23.7(6) . . . . ?
C24 P1 C2 C3 -84.1(6) . . . . ?
Mo1 P1 C2 C3 157.9(5) . . . . ?
C27 P1 C2 C1 -156.2(5) . . . . ?
C24 P1 C2 C1 96.0(5) . . . . ?
Mo1 P1 C2 C1 -22.0(5) . . . . ?
C1 C2 C3 C4 3.7(10) . . . . ?
P1 C2 C3 C4 -176.2(5) . . . . ?
C2 C3 C4 C5 -3.8(9) . . . . ?
C2 C3 C4 C14 176.7(6) . . . . ?
C3 C4 C5 C8 1.2(9) . . . . ?
C14 C4 C5 C8 -179.3(6) . . . . ?
C10 C6 C7 C11 1.9(9) . . . . ?
C10 C6 C7 C20 177.7(6) . . . . ?
C2 C1 C8 C5 -1.3(9) . . . . ?
S1 C1 C8 C5 178.4(5) . . . . ?
C2 C1 C8 C9 179.0(6) . . . . ?
S1 C1 C8 C9 -1.3(8) . . . . ?
C4 C5 C8 C1 1.2(9) . . . . ?
C4 C5 C8 C9 -179.1(6) . . . . ?
C1 C8 C9 C18 171.8(6) . . . . ?
C5 C8 C9 C18 -7.9(8) . . . . ?
C1 C8 C9 C10 46.8(8) . . . . ?
C5 C8 C9 C10 -132.9(6) . . . . ?
C1 C8 C9 C19 -70.6(7) . . . . ?
C5 C8 C9 C19 109.8(7) . . . . ?
C7 C6 C10 C13 -3.0(9) . . . . ?
C7 C6 C10 C9 177.6(6) . . . . ?
C18 C9 C10 C6 7.7(8) . . . . ?
C19 C9 C10 C6 -109.7(6) . . . . ?
C8 C9 C10 C6 132.8(6) . . . . ?
C18 C9 C10 C13 -171.6(5) . . . . ?
C19 C9 C10 C13 71.0(7) . . . . ?
C8 C9 C10 C13 -46.5(8) . . . . ?
C6 C7 C11 C12 0.6(9) . . . . ?
C20 C7 C11 C12 -175.3(6) . . . . ?
C7 C11 C12 C13 -1.7(9) . . . . ?
C7 C11 C12 P2 177.4(5) . . . . ?
C33 P2 C12 C13 156.8(5) . . . . ?
C30 P2 C12 C13 -94.7(5) . . . . ?
Mo1 P2 C12 C13 21.4(5) . . . . ?
C33 P2 C12 C11 -22.3(6) . . . . ?
C30 P2 C12 C11 86.1(5) . . . . ?
Mo1 P2 C12 C11 -157.8(5) . . . . ?
C6 C10 C13 C12 1.8(9) . . . . ?
C9 C10 C13 C12 -178.9(5) . . . . ?
C6 C10 C13 S1 -178.5(4) . . . . ?
C9 C10 C13 S1 0.9(8) . . . . ?
C11 C12 C13 C10 0.5(9) . . . . ?
P2 C12 C13 C10 -178.7(5) . . . . ?
C11 C12 C13 S1 -179.3(4) . . . . ?
P2 C12 C13 S1 1.6(6) . . . . ?
C1 S1 C13 C10 38.4(5) . . . . ?
Mo1 S1 C13 C10 154.1(4) . . . . ?
C1 S1 C13 C12 -141.9(5) . . . . ?
Mo1 S1 C13 C12 -26.2(5) . . . . ?
C3 C4 C14 C17 -177.9(6) . . . . ?
C5 C4 C14 C17 2.7(9) . . . . ?
C3 C4 C14 C16 -57.3(8) . . . . ?
C5 C4 C14 C16 123.2(7) . . . . ?
C3 C4 C14 C15 60.8(8) . . . . ?
C5 C4 C14 C15 -118.7(7) . . . . ?
C6 C7 C20 C22 -82.7(9) . . . . ?
C11 C7 C20 C22 93.0(9) . . . . ?
C6 C7 C20 C23 154.3(8) . . . . ?
C11 C7 C20 C23 -30.0(10) . . . . ?
C6 C7 C20 C21 35.6(9) . . . . ?
C11 C7 C20 C21 -148.7(7) . . . . ?
C27 P1 C24 C26 -42.3(5) . . . . ?
C2 P1 C24 C26 64.9(5) . . . . ?
Mo1 P1 C24 C26 176.6(4) . . . . ?
C27 P1 C24 C25 -166.7(5) . . . . ?
C2 P1 C24 C25 -59.6(5) . . . . ?
Mo1 P1 C24 C25 52.2(5) . . . . ?
C2 P1 C27 C28 62.4(5) . . . . ?
C24 P1 C27 C28 169.6(4) . . . . ?
Mo1 P1 C27 C28 -57.0(5) . . . . ?
C2 P1 C27 C29 -173.1(4) . . . . ?
C24 P1 C27 C29 -66.0(5) . . . . ?
Mo1 P1 C27 C29 67.5(5) . . . . ?
C12 P2 C30 C31 58.5(5) . . . . ?
C33 P2 C30 C31 167.2(5) . . . . ?
Mo1 P2 C30 C31 -53.0(5) . . . . ?
C12 P2 C30 C32 -66.8(5) . . . . ?
C33 P2 C30 C32 41.9(6) . . . . ?
Mo1 P2 C30 C32 -178.3(4) . . . . ?
C12 P2 C33 C35 -63.8(5) . . . . ?
C30 P2 C33 C35 -171.7(5) . . . . ?
Mo1 P2 C33 C35 57.6(5) . . . . ?
C12 P2 C33 C34 173.4(4) . . . . ?
C30 P2 C33 C34 65.5(5) . . . . ?
Mo1 P2 C33 C34 -65.2(5) . . . . ?

_refine_diff_density_max         2.315
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.167

####################################################################### 
# 
# 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_dinitrogen_Pcca_final
_audit_block_doi                 10.5517/ccdc.csd.cc2jkh7v
_database_code_depnum_ccdc_archive 'CCDC 2340507'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-2v9z2 2024
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H65.50 Mo N O2 P2 S'
_chemical_formula_weight         794.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   31.877(8)
_cell_length_b                   14.204(4)
_cell_length_c                   18.861(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8540(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    426(2)
_cell_measurement_reflns_used    3880
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.25

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             3380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.464
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4992
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      426(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35946
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         24.194
_diffrn_reflns_theta_full        24.194
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6868
_reflns_number_gt                5092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+44.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6868
_refine_ls_number_parameters     483
_refine_ls_number_restraints     841
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.2014
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.29677(2) 0.15230(5) 0.36409(3) 0.0139(2) Uani 1 1 d . U . . .
S1 S -0.33727(5) 0.29190(13) 0.36735(10) 0.0141(4) Uani 1 1 d . U . . .
P1 P -0.26300(6) 0.24604(15) 0.27232(11) 0.0166(4) Uani 1 1 d . U . . .
P2 P -0.35347(6) 0.10461(15) 0.44181(11) 0.0177(5) Uani 1 1 d . U . . .
O1 O -0.35762(18) 0.0857(5) 0.2414(3) 0.0324(15) Uani 1 1 d . U . . .
O2 O -0.2442(2) 0.2217(5) 0.4953(3) 0.0389(16) Uani 1 1 d . U . . .
N1 N -0.26046(19) 0.0325(4) 0.3610(3) 0.0172(13) Uani 1 1 d . U . . .
C1 C -0.3397(2) 0.3357(5) 0.2796(4) 0.0151(14) Uani 1 1 d . U . . .
C2 C -0.3063(2) 0.3174(5) 0.2341(4) 0.0172(14) Uani 1 1 d . U . . .
C3 C -0.3082(2) 0.3520(6) 0.1664(4) 0.0204(15) Uani 1 1 d . U . . .
H3 H -0.285448 0.342728 0.136215 0.025 Uiso 1 1 calc R U . . .
C4 C -0.3429(2) 0.4002(6) 0.1416(4) 0.0223(15) Uani 1 1 d . U . . .
C5 C -0.3757(2) 0.4156(5) 0.1875(4) 0.0167(15) Uani 1 1 d . U . . .
H5 H -0.399101 0.447788 0.170929 0.020 Uiso 1 1 calc R U . . .
C6 C -0.3754(2) 0.3855(5) 0.2569(4) 0.0135(14) Uani 1 1 d . U . . .
C7 C -0.4111(2) 0.4058(6) 0.3101(4) 0.0157(14) Uani 1 1 d . U . . .
C8 C -0.4221(2) 0.3141(5) 0.3467(4) 0.0135(14) Uani 1 1 d . U . . .
C9 C -0.4633(2) 0.2807(6) 0.3521(4) 0.0204(16) Uani 1 1 d . U . . .
H9 H -0.484873 0.315572 0.331665 0.025 Uiso 1 1 calc R U . . .
C10 C -0.4732(2) 0.1973(6) 0.3869(4) 0.0214(16) Uani 1 1 d . U . . .
C11 C -0.4407(2) 0.1448(6) 0.4165(4) 0.0204(16) Uani 1 1 d . U . . .
H11 H -0.446789 0.089462 0.440721 0.024 Uiso 1 1 calc R U . . .
C12 C -0.3991(2) 0.1742(5) 0.4102(4) 0.0166(14) Uani 1 1 d . U . . .
C13 C -0.3913(2) 0.2577(5) 0.3761(4) 0.0145(14) Uani 1 1 d . U . . .
C14 C -0.3449(3) 0.4343(6) 0.0652(5) 0.0262(17) Uani 1 1 d . U . . .
C15 C -0.3042(3) 0.4765(9) 0.0417(6) 0.060(3) Uani 1 1 d . U . . .
H15A H -0.283193 0.428190 0.039136 0.091 Uiso 1 1 calc R U . . .
H15B H -0.295609 0.523691 0.075132 0.091 Uiso 1 1 calc R U . . .
H15C H -0.307690 0.504701 -0.004159 0.091 Uiso 1 1 calc R U . . .
C16 C -0.3583(4) 0.3557(8) 0.0186(5) 0.051(3) Uani 1 1 d . U . . .
H16A H -0.385948 0.335470 0.031971 0.077 Uiso 1 1 calc R U . . .
H16B H -0.339070 0.304120 0.023366 0.077 Uiso 1 1 calc R U . . .
H16C H -0.358657 0.376635 -0.029836 0.077 Uiso 1 1 calc R U . . .
C17 C -0.3767(4) 0.5151(9) 0.0576(6) 0.062(3) Uani 1 1 d . U . . .
H17A H -0.373216 0.558649 0.096120 0.094 Uiso 1 1 calc R U . . .
H17B H -0.404696 0.490068 0.058564 0.094 Uiso 1 1 calc R U . . .
H17C H -0.372148 0.547171 0.013473 0.094 Uiso 1 1 calc R U . . .
C18 C -0.4487(2) 0.4484(6) 0.2717(4) 0.0193(17) Uani 1 1 d . U . . .
H18A H -0.440373 0.505950 0.248912 0.029 Uiso 1 1 calc R U . . .
H18B H -0.470567 0.461285 0.305241 0.029 Uiso 1 1 calc R U . . .
H18C H -0.458733 0.404860 0.236663 0.029 Uiso 1 1 calc R U . . .
C19 C -0.3964(2) 0.4800(6) 0.3626(5) 0.0246(18) Uani 1 1 d . U . . .
H19A H -0.372415 0.456898 0.388016 0.037 Uiso 1 1 calc R U . . .
H19B H -0.418600 0.493489 0.395510 0.037 Uiso 1 1 calc R U . . .
H19C H -0.388961 0.536380 0.337581 0.037 Uiso 1 1 calc R U . . .
C20 C -0.5180(3) 0.1589(7) 0.3928(5) 0.0336(19) Uani 1 1 d . U . . .
C21 C -0.5493(3) 0.2223(8) 0.3535(6) 0.051(3) Uani 1 1 d . U . . .
H21A H -0.547692 0.285069 0.372070 0.077 Uiso 1 1 calc R U . . .
H21B H -0.577192 0.198251 0.359897 0.077 Uiso 1 1 calc R U . . .
H21C H -0.542590 0.223044 0.303861 0.077 Uiso 1 1 calc R U . . .
C22 C -0.5202(3) 0.0621(8) 0.3596(7) 0.053(3) Uani 1 1 d . U . . .
H22A H -0.548974 0.042235 0.357014 0.080 Uiso 1 1 calc R U . . .
H22B H -0.504581 0.018309 0.387911 0.080 Uiso 1 1 calc R U . . .
H22C H -0.508562 0.064360 0.312674 0.080 Uiso 1 1 calc R U . . .
C23 C -0.5307(3) 0.1535(8) 0.4695(6) 0.047(2) Uani 1 1 d . U . . .
H23A H -0.529221 0.215115 0.490246 0.071 Uiso 1 1 calc R U . . .
H23B H -0.512047 0.111829 0.494241 0.071 Uiso 1 1 calc R U . . .
H23C H -0.558859 0.130134 0.472814 0.071 Uiso 1 1 calc R U . . .
C24A C -0.2252(2) 0.3407(6) 0.2985(4) 0.0232(14) Uani 0.511(13) 1 d . U P A 1
H24A H -0.201765 0.307360 0.320883 0.028 Uiso 0.511(13) 1 calc R U P A 1
C25A C -0.2052(15) 0.401(3) 0.2428(18) 0.028(3) Uani 0.511(13) 1 d . U P A 1
H25A H -0.194267 0.362184 0.205657 0.043 Uiso 0.511(13) 1 calc R U P A 1
H25B H -0.225834 0.443444 0.223470 0.043 Uiso 0.511(13) 1 calc R U P A 1
H25C H -0.182839 0.437126 0.263539 0.043 Uiso 0.511(13) 1 calc R U P A 1
C26A C -0.2427(5) 0.4083(12) 0.3581(9) 0.027(2) Uani 0.511(13) 1 d . U P A 1
H26A H -0.255666 0.371504 0.394676 0.041 Uiso 0.511(13) 1 calc R U P A 1
H26B H -0.219957 0.444060 0.377924 0.041 Uiso 0.511(13) 1 calc R U P A 1
H26C H -0.262952 0.450378 0.337854 0.041 Uiso 0.511(13) 1 calc R U P A 1
C24B C -0.2252(2) 0.3407(6) 0.2985(4) 0.0232(14) Uani 0.489(13) 1 d . U P A 2
H24B H -0.240181 0.386460 0.328052 0.028 Uiso 0.489(13) 1 calc R U P A 2
C25B C -0.2084(15) 0.394(3) 0.2303(19) 0.028(3) Uani 0.489(13) 1 d . U P A 2
H25D H -0.231637 0.418523 0.203925 0.043 Uiso 0.489(13) 1 calc R U P A 2
H25E H -0.190286 0.444426 0.244471 0.043 Uiso 0.489(13) 1 calc R U P A 2
H25F H -0.192971 0.350419 0.201157 0.043 Uiso 0.489(13) 1 calc R U P A 2
C26B C -0.1911(5) 0.3025(13) 0.3395(10) 0.027(2) Uani 0.489(13) 1 d . U P A 2
H26D H -0.202166 0.270855 0.380464 0.041 Uiso 0.489(13) 1 calc R U P A 2
H26E H -0.175629 0.258604 0.311096 0.041 Uiso 0.489(13) 1 calc R U P A 2
H26F H -0.172945 0.352611 0.354411 0.041 Uiso 0.489(13) 1 calc R U P A 2
C27 C -0.2385(3) 0.1932(6) 0.1936(5) 0.0251(17) Uani 1 1 d . U . . .
H27 H -0.230300 0.243015 0.160498 0.030 Uiso 1 1 calc R U . . .
C28 C -0.1992(3) 0.1387(7) 0.2179(5) 0.038(2) Uani 1 1 d . U . . .
H28A H -0.206736 0.095277 0.254757 0.056 Uiso 1 1 calc R U . . .
H28B H -0.178677 0.182275 0.235592 0.056 Uiso 1 1 calc R U . . .
H28C H -0.187675 0.104690 0.178465 0.056 Uiso 1 1 calc R U . . .
C29 C -0.2679(3) 0.1244(6) 0.1565(5) 0.032(2) Uani 1 1 d . U . . .
H29A H -0.293026 0.156665 0.142579 0.047 Uiso 1 1 calc R U . . .
H29B H -0.274828 0.074010 0.188275 0.047 Uiso 1 1 calc R U . . .
H29C H -0.254240 0.099334 0.115240 0.047 Uiso 1 1 calc R U . . .
C30 C -0.3515(2) 0.1361(7) 0.5370(4) 0.0270(17) Uani 1 1 d . U . . .
H30 H -0.325631 0.109190 0.556385 0.032 Uiso 1 1 calc R U . . .
C31 C -0.3883(3) 0.0976(8) 0.5817(5) 0.043(2) Uani 1 1 d . U . . .
H31A H -0.385692 0.119730 0.629599 0.065 Uiso 1 1 calc R U . . .
H31B H -0.387634 0.030033 0.581277 0.065 Uiso 1 1 calc R U . . .
H31C H -0.414342 0.119120 0.562044 0.065 Uiso 1 1 calc R U . . .
C32 C -0.3488(3) 0.2417(7) 0.5460(4) 0.032(2) Uani 1 1 d . U . . .
H32A H -0.344122 0.256363 0.595077 0.048 Uiso 1 1 calc R U . . .
H32B H -0.374596 0.270023 0.530656 0.048 Uiso 1 1 calc R U . . .
H32C H -0.326019 0.265683 0.518115 0.048 Uiso 1 1 calc R U . . .
C33 C -0.3728(3) -0.0184(6) 0.4448(5) 0.0309(18) Uani 1 1 d . U . . .
H33 H -0.398234 -0.019919 0.473835 0.037 Uiso 1 1 calc R U . . .
C34 C -0.3400(3) -0.0794(8) 0.4803(7) 0.056(3) Uani 1 1 d . U . . .
H34A H -0.349552 -0.143411 0.481585 0.084 Uiso 1 1 calc R U . . .
H34B H -0.335338 -0.057394 0.527795 0.084 Uiso 1 1 calc R U . . .
H34C H -0.314209 -0.075931 0.454048 0.084 Uiso 1 1 calc R U . . .
C35 C -0.3834(3) -0.0569(7) 0.3723(6) 0.049(3) Uani 1 1 d . U . . .
H35A H -0.396744 -0.117094 0.377245 0.073 Uiso 1 1 calc R U . . .
H35B H -0.358148 -0.063732 0.345017 0.073 Uiso 1 1 calc R U . . .
H35C H -0.402050 -0.014210 0.348522 0.073 Uiso 1 1 calc R U . . .
C36 C -0.3341(2) 0.1070(6) 0.2858(4) 0.0199(16) Uani 1 1 d . U . . .
C37 C -0.2621(2) 0.1961(6) 0.4456(4) 0.0193(15) Uani 1 1 d . U . . .
C41 C -0.4254(6) 0.7397(15) 0.2570(16) 0.066(6) Uani 0.5 1 d D U P . .
H41A H -0.425484 0.702757 0.299611 0.098 Uiso 0.5 1 calc R U P . .
H41B H -0.400302 0.776807 0.255031 0.098 Uiso 0.5 1 calc R U P . .
H41C H -0.426533 0.698655 0.216570 0.098 Uiso 0.5 1 calc R U P . .
C42 C -0.4628(4) 0.8032(12) 0.2565(16) 0.066(5) Uani 0.5 1 d D U P . .
H42A H -0.463782 0.839317 0.300156 0.079 Uiso 0.5 1 calc R U P . .
H42B H -0.460920 0.846801 0.217099 0.079 Uiso 0.5 1 calc R U P . .
C43 C -0.500000 0.7467(12) 0.250000 0.072(4) Uani 1 2 d DS TU P . .
H43A H -0.497452 0.706544 0.208649 0.086 Uiso 0.5 1 calc R U P . .
H43B H -0.502548 0.706549 0.291353 0.086 Uiso 0.5 1 calc R U P . .
C44 C -0.4651(9) 0.697(2) 0.0878(18) 0.094(7) Uani 0.5 1 d D U P . .
H44A H -0.447129 0.703619 0.128374 0.141 Uiso 0.5 1 calc R U P . .
H44B H -0.477789 0.757170 0.077412 0.141 Uiso 0.5 1 calc R U P . .
H44C H -0.448940 0.676907 0.047786 0.141 Uiso 0.5 1 calc R U P . .
C45 C -0.4984(8) 0.6271(15) 0.1032(16) 0.080(5) Uani 0.5 1 d D U P . .
H45A H -0.501038 0.621973 0.154270 0.096 Uiso 0.5 1 calc R U P . .
H45B H -0.524755 0.652100 0.085511 0.096 Uiso 0.5 1 calc R U P . .
C46 C -0.4935(9) 0.5334(16) 0.0750(13) 0.073(5) Uani 0.5 1 d D U P . .
H46A H -0.465254 0.511639 0.085210 0.087 Uiso 0.5 1 calc R U P . .
H46B H -0.512890 0.491612 0.098954 0.087 Uiso 0.5 1 calc R U P . .
C47 C -0.5005(11) 0.5275(14) -0.0001(13) 0.072(4) Uani 0.5 1 d D U P . .
H47A H -0.477602 0.557905 -0.024930 0.086 Uiso 0.5 1 calc R U P . .
H47B H -0.526217 0.560582 -0.011940 0.086 Uiso 0.5 1 calc R U P . .
C48 C -0.5039(9) 0.4273(15) -0.0240(15) 0.072(4) Uani 0.5 1 d D U P . .
H48A H -0.479194 0.393439 -0.009796 0.108 Uiso 0.5 1 calc R U P . .
H48B H -0.506423 0.425328 -0.074712 0.108 Uiso 0.5 1 calc R U P . .
H48C H -0.528146 0.398730 -0.002883 0.108 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C37 1.993(9) . ?
Mo1 C36 2.002(8) . ?
Mo1 N1 2.059(6) . ?
Mo1 S1 2.367(2) . ?
Mo1 P2 2.424(2) . ?
Mo1 P1 2.435(2) . ?
S1 C1 1.770(8) . ?
S1 C13 1.798(7) . ?
P1 C27 1.837(9) . ?
P1 C2 1.859(8) . ?
P1 C24B 1.872(8) . ?
P1 C24A 1.872(8) . ?
P2 C30 1.851(9) . ?
P2 C33 1.853(9) . ?
P2 C12 1.857(8) . ?
O1 C36 1.165(10) . ?
O2 C37 1.154(10) . ?
N1 N1 1.139(12) 2_455 ?
C1 C2 1.389(10) . ?
C1 C6 1.408(10) . ?
C2 C3 1.370(11) . ?
C3 C4 1.383(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(11) . ?
C4 C14 1.523(12) . ?
C5 C6 1.377(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.542(11) . ?
C7 C8 1.516(11) . ?
C7 C19 1.520(11) . ?
C7 C18 1.526(10) . ?
C8 C13 1.384(10) . ?
C8 C9 1.400(10) . ?
C9 C10 1.390(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(11) . ?
C10 C20 1.531(11) . ?
C11 C12 1.395(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(11) . ?
C14 C16 1.484(13) . ?
C14 C15 1.496(13) . ?
C14 C17 1.540(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C23 1.503(14) . ?
C20 C22 1.513(15) . ?
C20 C21 1.535(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24A C25A 1.50(4) . ?
C24A C26A 1.579(19) . ?
C24A H24A 0.9800 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C24B C26B 1.439(19) . ?
C24B C25B 1.58(4) . ?
C24B H24B 0.9800 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27 C29 1.523(12) . ?
C27 C28 1.543(11) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.512(13) . ?
C30 C31 1.544(12) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C35 1.511(14) . ?
C33 C34 1.514(13) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C41 C42 1.494(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.437(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.486(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.442(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.436(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.497(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
C37 Mo1 C36 177.0(3) . . ?
C37 Mo1 N1 88.2(3) . . ?
C36 Mo1 N1 92.7(3) . . ?
C37 Mo1 S1 91.2(2) . . ?
C36 Mo1 S1 88.0(2) . . ?
N1 Mo1 S1 178.84(18) . . ?
C37 Mo1 P2 92.0(2) . . ?
C36 Mo1 P2 85.0(2) . . ?
N1 Mo1 P2 101.85(18) . . ?
S1 Mo1 P2 79.14(7) . . ?
C37 Mo1 P1 97.6(2) . . ?
C36 Mo1 P1 85.1(2) . . ?
N1 Mo1 P1 100.56(18) . . ?
S1 Mo1 P1 78.55(7) . . ?
P2 Mo1 P1 155.85(7) . . ?
C1 S1 C13 98.1(3) . . ?
C1 S1 Mo1 107.1(3) . . ?
C13 S1 Mo1 107.4(3) . . ?
C27 P1 C2 103.0(4) . . ?
C27 P1 C24B 103.5(4) . . ?
C2 P1 C24B 100.9(4) . . ?
C27 P1 C24A 103.5(4) . . ?
C2 P1 C24A 100.9(4) . . ?
C27 P1 Mo1 122.6(3) . . ?
C2 P1 Mo1 104.2(2) . . ?
C24B P1 Mo1 119.3(3) . . ?
C24A P1 Mo1 119.3(3) . . ?
C30 P2 C33 102.1(4) . . ?
C30 P2 C12 102.1(4) . . ?
C33 P2 C12 104.6(4) . . ?
C30 P2 Mo1 119.6(3) . . ?
C33 P2 Mo1 121.9(3) . . ?
C12 P2 Mo1 104.0(2) . . ?
N1 N1 Mo1 177.7(6) 2_455 . ?
C2 C1 C6 121.7(7) . . ?
C2 C1 S1 118.6(6) . . ?
C6 C1 S1 119.7(6) . . ?
C3 C2 C1 118.4(7) . . ?
C3 C2 P1 126.0(6) . . ?
C1 C2 P1 115.5(6) . . ?
C2 C3 C4 121.7(7) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.4(8) . . ?
C5 C4 C14 120.9(7) . . ?
C3 C4 C14 120.7(7) . . ?
C4 C5 C6 123.0(7) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 116.7(7) . . ?
C5 C6 C7 123.7(7) . . ?
C1 C6 C7 119.6(7) . . ?
C8 C7 C19 111.7(6) . . ?
C8 C7 C18 112.0(6) . . ?
C19 C7 C18 106.0(7) . . ?
C8 C7 C6 107.9(6) . . ?
C19 C7 C6 109.1(6) . . ?
C18 C7 C6 110.1(6) . . ?
C13 C8 C9 116.1(7) . . ?
C13 C8 C7 121.0(6) . . ?
C9 C8 C7 122.8(7) . . ?
C10 C9 C8 122.4(7) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 118.4(7) . . ?
C9 C10 C20 123.3(7) . . ?
C11 C10 C20 118.3(7) . . ?
C10 C11 C12 120.9(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.1(7) . . ?
C13 C12 P2 117.9(5) . . ?
C11 C12 P2 123.9(6) . . ?
C12 C13 C8 124.0(7) . . ?
C12 C13 S1 116.8(5) . . ?
C8 C13 S1 119.1(6) . . ?
C16 C14 C15 112.1(9) . . ?
C16 C14 C4 109.5(7) . . ?
C15 C14 C4 111.8(8) . . ?
C16 C14 C17 108.4(9) . . ?
C15 C14 C17 104.2(9) . . ?
C4 C14 C17 110.6(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C22 109.8(9) . . ?
C23 C20 C10 109.9(8) . . ?
C22 C20 C10 109.7(8) . . ?
C23 C20 C21 108.6(9) . . ?
C22 C20 C21 107.5(9) . . ?
C10 C20 C21 111.2(7) . . ?
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 . . ?
C25A C24A C26A 107.4(19) . . ?
C25A C24A P1 120.0(15) . . ?
C26A C24A P1 113.4(7) . . ?
C25A C24A H24A 104.9 . . ?
C26A C24A H24A 104.9 . . ?
P1 C24A H24A 104.9 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C26B C24B C25B 111(2) . . ?
C26B C24B P1 110.9(9) . . ?
C25B C24B P1 110.2(15) . . ?
C26B C24B H24B 108.2 . . ?
C25B C24B H24B 108.2 . . ?
P1 C24B H24B 108.2 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29 C27 C28 108.3(8) . . ?
C29 C27 P1 111.9(6) . . ?
C28 C27 P1 108.1(6) . . ?
C29 C27 H27 109.5 . . ?
C28 C27 H27 109.5 . . ?
P1 C27 H27 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 109.4(8) . . ?
C32 C30 P2 110.6(6) . . ?
C31 C30 P2 114.8(7) . . ?
C32 C30 H30 107.3 . . ?
C31 C30 H30 107.3 . . ?
P2 C30 H30 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 110.4(9) . . ?
C35 C33 P2 112.8(7) . . ?
C34 C33 P2 108.9(7) . . ?
C35 C33 H33 108.2 . . ?
C34 C33 H33 108.2 . . ?
P2 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 Mo1 175.3(7) . . ?
O2 C37 Mo1 175.8(7) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C41 108.8(14) . . ?
C43 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C42 C43 C42 112.2(18) 3_455 . ?
C42 C43 H43A 109.2 3_455 . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 3_455 . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C44 118(3) . . ?
C46 C45 H45A 107.8 . . ?
C44 C45 H45A 107.8 . . ?
C46 C45 H45B 107.8 . . ?
C44 C45 H45B 107.8 . . ?
H45A C45 H45B 107.1 . . ?
C47 C46 C45 114(2) . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 111.4(19) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
C13 S1 C1 C2 -140.6(6) . . . . ?
Mo1 S1 C1 C2 -29.6(7) . . . . ?
C13 S1 C1 C6 37.7(7) . . . . ?
Mo1 S1 C1 C6 148.7(6) . . . . ?
C6 C1 C2 C3 2.3(12) . . . . ?
S1 C1 C2 C3 -179.5(6) . . . . ?
C6 C1 C2 P1 -177.3(6) . . . . ?
S1 C1 C2 P1 0.9(8) . . . . ?
C27 P1 C2 C3 -23.7(8) . . . . ?
C24B P1 C2 C3 83.1(8) . . . . ?
C24A P1 C2 C3 83.1(8) . . . . ?
Mo1 P1 C2 C3 -152.6(7) . . . . ?
C27 P1 C2 C1 155.9(6) . . . . ?
C24B P1 C2 C1 -97.3(6) . . . . ?
C24A P1 C2 C1 -97.3(6) . . . . ?
Mo1 P1 C2 C1 27.0(6) . . . . ?
C1 C2 C3 C4 -3.1(12) . . . . ?
P1 C2 C3 C4 176.5(6) . . . . ?
C2 C3 C4 C5 1.9(13) . . . . ?
C2 C3 C4 C14 -177.3(8) . . . . ?
C3 C4 C5 C6 0.3(12) . . . . ?
C14 C4 C5 C6 179.5(7) . . . . ?
C4 C5 C6 C1 -1.0(11) . . . . ?
C4 C5 C6 C7 177.3(7) . . . . ?
C2 C1 C6 C5 -0.3(11) . . . . ?
S1 C1 C6 C5 -178.5(6) . . . . ?
C2 C1 C6 C7 -178.6(7) . . . . ?
S1 C1 C6 C7 3.2(10) . . . . ?
C5 C6 C7 C8 131.8(7) . . . . ?
C1 C6 C7 C8 -49.9(9) . . . . ?
C5 C6 C7 C19 -106.6(8) . . . . ?
C1 C6 C7 C19 71.6(9) . . . . ?
C5 C6 C7 C18 9.4(10) . . . . ?
C1 C6 C7 C18 -172.4(7) . . . . ?
C19 C7 C8 C13 -70.3(9) . . . . ?
C18 C7 C8 C13 171.0(7) . . . . ?
C6 C7 C8 C13 49.6(9) . . . . ?
C19 C7 C8 C9 110.6(8) . . . . ?
C18 C7 C8 C9 -8.1(10) . . . . ?
C6 C7 C8 C9 -129.5(7) . . . . ?
C13 C8 C9 C10 2.0(11) . . . . ?
C7 C8 C9 C10 -178.8(7) . . . . ?
C8 C9 C10 C11 -0.9(12) . . . . ?
C8 C9 C10 C20 -179.4(8) . . . . ?
C9 C10 C11 C12 -1.2(12) . . . . ?
C20 C10 C11 C12 177.4(8) . . . . ?
C10 C11 C12 C13 2.1(12) . . . . ?
C10 C11 C12 P2 -175.2(6) . . . . ?
C30 P2 C12 C13 99.4(7) . . . . ?
C33 P2 C12 C13 -154.5(6) . . . . ?
Mo1 P2 C12 C13 -25.6(7) . . . . ?
C30 P2 C12 C11 -83.3(7) . . . . ?
C33 P2 C12 C11 22.8(8) . . . . ?
Mo1 P2 C12 C11 151.7(6) . . . . ?
C11 C12 C13 C8 -0.9(12) . . . . ?
P2 C12 C13 C8 176.5(6) . . . . ?
C11 C12 C13 S1 -178.7(6) . . . . ?
P2 C12 C13 S1 -1.2(8) . . . . ?
C9 C8 C13 C12 -1.1(11) . . . . ?
C7 C8 C13 C12 179.8(7) . . . . ?
C9 C8 C13 S1 176.6(6) . . . . ?
C7 C8 C13 S1 -2.6(10) . . . . ?
C1 S1 C13 C12 139.4(6) . . . . ?
Mo1 S1 C13 C12 28.6(7) . . . . ?
C1 S1 C13 C8 -38.5(7) . . . . ?
Mo1 S1 C13 C8 -149.2(6) . . . . ?
C5 C4 C14 C16 -97.2(10) . . . . ?
C3 C4 C14 C16 82.0(10) . . . . ?
C5 C4 C14 C15 137.9(9) . . . . ?
C3 C4 C14 C15 -42.9(12) . . . . ?
C5 C4 C14 C17 22.3(12) . . . . ?
C3 C4 C14 C17 -158.5(9) . . . . ?
C9 C10 C20 C23 -118.2(10) . . . . ?
C11 C10 C20 C23 63.2(11) . . . . ?
C9 C10 C20 C22 120.9(10) . . . . ?
C11 C10 C20 C22 -57.6(11) . . . . ?
C9 C10 C20 C21 2.1(13) . . . . ?
C11 C10 C20 C21 -176.4(9) . . . . ?
C27 P1 C24A C25A 42(2) . . . . ?
C2 P1 C24A C25A -65(2) . . . . ?
Mo1 P1 C24A C25A -178(2) . . . . ?
C27 P1 C24A C26A 170.6(8) . . . . ?
C2 P1 C24A C26A 64.2(9) . . . . ?
Mo1 P1 C24A C26A -49.1(9) . . . . ?
C27 P1 C24B C26B -82.2(10) . . . . ?
C2 P1 C24B C26B 171.4(9) . . . . ?
Mo1 P1 C24B C26B 58.2(10) . . . . ?
C27 P1 C24B C25B 41(2) . . . . ?
C2 P1 C24B C25B -65(2) . . . . ?
Mo1 P1 C24B C25B -178(2) . . . . ?
C2 P1 C27 C29 -65.9(7) . . . . ?
C24B P1 C27 C29 -170.7(6) . . . . ?
C24A P1 C27 C29 -170.7(6) . . . . ?
Mo1 P1 C27 C29 50.6(7) . . . . ?
C2 P1 C27 C28 175.0(6) . . . . ?
C24B P1 C27 C28 70.2(7) . . . . ?
C24A P1 C27 C28 70.2(7) . . . . ?
Mo1 P1 C27 C28 -68.5(7) . . . . ?
C33 P2 C30 C32 -163.3(6) . . . . ?
C12 P2 C30 C32 -55.3(6) . . . . ?
Mo1 P2 C30 C32 58.6(6) . . . . ?
C33 P2 C30 C31 -39.0(8) . . . . ?
C12 P2 C30 C31 69.0(7) . . . . ?
Mo1 P2 C30 C31 -177.1(6) . . . . ?
C30 P2 C33 C35 171.5(7) . . . . ?
C12 P2 C33 C35 65.4(7) . . . . ?
Mo1 P2 C33 C35 -51.8(7) . . . . ?
C30 P2 C33 C34 -65.6(8) . . . . ?
C12 P2 C33 C34 -171.7(7) . . . . ?
Mo1 P2 C33 C34 71.2(8) . . . . ?
C41 C42 C43 C42 -175(3) . . . 3_455 ?
C44 C45 C46 C47 -74(4) . . . . ?
C45 C46 C47 C48 -168(2) . . . . ?

_refine_diff_density_max         1.007
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_MoPSPIClNH2_P21c_a
_audit_block_doi                 10.5517/ccdc.csd.cc2jkh9x
_database_code_depnum_ccdc_archive 'CCDC 2340509'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-2v9z2 2024
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
C35 H57 Cl I Mo N P2 S, (C6 H6) 
;
_chemical_formula_sum            'C41 H63 Cl I Mo N P2 S'
_chemical_formula_weight         922.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.017(3)
_cell_length_b                   13.531(3)
_cell_length_c                   18.041(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.035(3)
_cell_angle_gamma                90
_cell_volume                     4364.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.42

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .05
_exptl_absorpt_coefficient_mu    1.218
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8339
_exptl_absorpt_correction_T_max  .9999
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31610
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8984
_reflns_number_gt                7397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+19.7989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8984
_refine_ls_number_parameters     468
_refine_ls_number_restraints     861
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.12995(2) 0.07262(3) -0.04197(2) 0.01573(12) Uani 1 1 d . U . . .
I1 I 0.05735(2) -0.04022(3) -0.16111(2) 0.03477(14) Uani 1 1 d . U . . .
Cl1 Cl 0.24440(7) 0.06148(10) -0.10761(7) 0.0218(3) Uani 1 1 d . U . . .
S1 S 0.21141(6) 0.16376(10) 0.04601(7) 0.0171(3) Uani 1 1 d . U . . .
P1 P 0.12042(7) 0.24036(10) -0.10083(7) 0.0175(3) Uani 1 1 d . U . . .
P2 P 0.19163(7) -0.06481(11) 0.03448(8) 0.0223(3) Uani 1 1 d . U . . .
N1 N 0.0550(2) 0.0806(3) 0.0088(3) 0.0211(9) Uani 1 1 d D U . . .
H1 H 0.015(2) 0.075(5) 0.035(3) 0.032 Uiso 1 1 d D U . . .
C1 C 0.2529(3) 0.2583(4) -0.0043(3) 0.0187(9) Uani 1 1 d . U . . .
C2 C 0.2131(3) 0.2942(4) -0.0696(3) 0.0192(10) Uani 1 1 d . U . . .
C3 C 0.2471(3) 0.3647(4) -0.1097(3) 0.0229(11) Uani 1 1 d . U . . .
H3 H 0.220354 0.391453 -0.153759 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3198(3) 0.3974(4) -0.0867(3) 0.0235(10) Uani 1 1 d . U . . .
C5 C 0.3571(3) 0.3590(4) -0.0213(3) 0.0238(11) Uani 1 1 d . U . . .
H5 H 0.406684 0.380536 -0.005604 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3249(3) 0.2901(4) 0.0224(3) 0.0208(10) Uani 1 1 d . U . . .
C7 C 0.3651(3) 0.2500(4) 0.0957(3) 0.0235(10) Uani 1 1 d . U . . .
C8 C 0.3601(3) 0.1366(4) 0.0933(3) 0.0226(10) Uani 1 1 d . U . . .
C9 C 0.4219(3) 0.0746(5) 0.1101(3) 0.0265(11) Uani 1 1 d . U . . .
H9 H 0.469613 0.104014 0.123266 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4172(3) -0.0269(5) 0.1085(3) 0.0276(11) Uani 1 1 d . U . . .
C11 C 0.3474(3) -0.0698(5) 0.0886(3) 0.0256(11) Uani 1 1 d . U . . .
H11 H 0.342835 -0.139714 0.088414 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2842(3) -0.0123(4) 0.0689(3) 0.0210(10) Uani 1 1 d . U . . .
C13 C 0.2919(3) 0.0902(4) 0.0719(3) 0.0190(10) Uani 1 1 d . U . . .
C14A C 0.3547(6) 0.4691(8) -0.1347(6) 0.0284(12) Uani 0.580(8) 1 d D U P A 1
C15A C 0.3057(7) 0.5617(7) -0.1453(6) 0.040(2) Uani 0.580(8) 1 d D U P A 1
H15A H 0.328398 0.609204 -0.176805 0.059 Uiso 0.580(8) 1 calc R U P A 1
H15B H 0.255813 0.543556 -0.169289 0.059 Uiso 0.580(8) 1 calc R U P A 1
H15C H 0.301489 0.591727 -0.096515 0.059 Uiso 0.580(8) 1 calc R U P A 1
C16A C 0.4324(6) 0.4979(9) -0.1014(6) 0.045(3) Uani 0.580(8) 1 d D U P A 1
H16A H 0.453291 0.544957 -0.134556 0.067 Uiso 0.580(8) 1 calc R U P A 1
H16B H 0.430363 0.528539 -0.052501 0.067 Uiso 0.580(8) 1 calc R U P A 1
H16C H 0.464056 0.438830 -0.095566 0.067 Uiso 0.580(8) 1 calc R U P A 1
C17A C 0.3591(6) 0.4215(8) -0.2100(5) 0.029(2) Uani 0.580(8) 1 d D U P A 1
H17A H 0.381951 0.467798 -0.242328 0.044 Uiso 0.580(8) 1 calc R U P A 1
H17B H 0.389520 0.361392 -0.203411 0.044 Uiso 0.580(8) 1 calc R U P A 1
H17C H 0.308609 0.404506 -0.233104 0.044 Uiso 0.580(8) 1 calc R U P A 1
C14B C 0.3647(7) 0.4721(10) -0.1344(7) 0.0284(12) Uani 0.420(8) 1 d D U P A 2
C15B C 0.3850(8) 0.5657(10) -0.0884(8) 0.035(3) Uani 0.420(8) 1 d D U P A 2
H15D H 0.339262 0.596414 -0.074807 0.053 Uiso 0.420(8) 1 calc R U P A 2
H15E H 0.417851 0.548280 -0.042874 0.053 Uiso 0.420(8) 1 calc R U P A 2
H15F H 0.410816 0.612326 -0.117984 0.053 Uiso 0.420(8) 1 calc R U P A 2
C16B C 0.4358(7) 0.4260(11) -0.1547(9) 0.036(3) Uani 0.420(8) 1 d D U P A 2
H16D H 0.466993 0.404981 -0.109071 0.054 Uiso 0.420(8) 1 calc R U P A 2
H16E H 0.423416 0.368611 -0.186922 0.054 Uiso 0.420(8) 1 calc R U P A 2
H16F H 0.463122 0.474599 -0.181153 0.054 Uiso 0.420(8) 1 calc R U P A 2
C17B C 0.3182(8) 0.5035(11) -0.2064(8) 0.038(3) Uani 0.420(8) 1 d D U P A 2
H17D H 0.271566 0.533780 -0.194838 0.057 Uiso 0.420(8) 1 calc R U P A 2
H17E H 0.346377 0.551543 -0.232520 0.057 Uiso 0.420(8) 1 calc R U P A 2
H17F H 0.306672 0.445556 -0.238289 0.057 Uiso 0.420(8) 1 calc R U P A 2
C18 C 0.4463(3) 0.2849(5) 0.1090(3) 0.0311(13) Uani 1 1 d . U . . .
H18A H 0.470544 0.257014 0.155959 0.047 Uiso 1 1 calc R U . . .
H18B H 0.447602 0.357225 0.111890 0.047 Uiso 1 1 calc R U . . .
H18C H 0.472842 0.262899 0.067671 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3259(3) 0.2895(5) 0.1617(3) 0.0289(13) Uani 1 1 d . U . . .
H19A H 0.350469 0.262005 0.208640 0.043 Uiso 1 1 calc R U . . .
H19B H 0.273208 0.269738 0.154793 0.043 Uiso 1 1 calc R U . . .
H19C H 0.329394 0.361774 0.163247 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4861(3) -0.0944(5) 0.1271(4) 0.0366(14) Uani 1 1 d . U . . .
C21 C 0.5570(4) -0.0383(8) 0.1446(7) 0.083(3) Uani 1 1 d . U . . .
H21A H 0.599011 -0.084694 0.152990 0.125 Uiso 1 1 calc R U . . .
H21B H 0.554720 0.001344 0.189733 0.125 Uiso 1 1 calc R U . . .
H21C H 0.564157 0.005332 0.102725 0.125 Uiso 1 1 calc R U . . .
C22 C 0.4918(4) -0.1650(7) 0.0617(4) 0.054(2) Uani 1 1 d . U . . .
H22A H 0.535221 -0.208269 0.073492 0.082 Uiso 1 1 calc R U . . .
H22B H 0.497505 -0.126709 0.016635 0.082 Uiso 1 1 calc R U . . .
H22C H 0.446264 -0.205117 0.053159 0.082 Uiso 1 1 calc R U . . .
C23 C 0.4743(5) -0.1581(8) 0.1943(4) 0.068(2) Uani 1 1 d . U . . .
H23A H 0.515758 -0.205109 0.204102 0.102 Uiso 1 1 calc R U . . .
H23B H 0.427121 -0.194406 0.183966 0.102 Uiso 1 1 calc R U . . .
H23C H 0.472549 -0.115804 0.238164 0.102 Uiso 1 1 calc R U . . .
C24 C 0.0543(3) 0.3250(4) -0.0606(3) 0.0291(12) Uani 1 1 d . U . . .
H24 H 0.002967 0.297615 -0.074616 0.035 Uiso 1 1 calc R U . . .
C25 C 0.0677(3) 0.3280(5) 0.0249(3) 0.0330(13) Uani 1 1 d . U . . .
H25A H 0.030268 0.370770 0.043614 0.049 Uiso 1 1 calc R U . . .
H25B H 0.117837 0.354100 0.040939 0.049 Uiso 1 1 calc R U . . .
H25C H 0.063577 0.261069 0.044689 0.049 Uiso 1 1 calc R U . . .
C26 C 0.0542(5) 0.4303(5) -0.0925(4) 0.0485(18) Uani 1 1 d . U . . .
H26A H 0.016467 0.470068 -0.071427 0.073 Uiso 1 1 calc R U . . .
H26B H 0.042467 0.427774 -0.146978 0.073 Uiso 1 1 calc R U . . .
H26C H 0.103632 0.460178 -0.079472 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1010(3) 0.2642(4) -0.2020(3) 0.0246(11) Uani 1 1 d . U . . .
H27 H 0.107469 0.336488 -0.210835 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1539(3) 0.2078(5) -0.2461(3) 0.0319(13) Uani 1 1 d . U . . .
H28A H 0.145688 0.228218 -0.298600 0.048 Uiso 1 1 calc R U . . .
H28B H 0.144441 0.136711 -0.242566 0.048 Uiso 1 1 calc R U . . .
H28C H 0.205723 0.221985 -0.225634 0.048 Uiso 1 1 calc R U . . .
C29 C 0.0193(3) 0.2365(5) -0.2278(4) 0.0376(15) Uani 1 1 d . U . . .
H29A H 0.010485 0.237259 -0.282444 0.056 Uiso 1 1 calc R U . . .
H29B H -0.013860 0.284397 -0.207725 0.056 Uiso 1 1 calc R U . . .
H29C H 0.009165 0.170272 -0.209510 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1502(3) -0.0905(4) 0.1224(3) 0.0294(12) Uani 1 1 d . U . . .
H30 H 0.096744 -0.109487 0.107759 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1504(3) 0.0026(5) 0.1707(3) 0.0322(13) Uani 1 1 d . U . . .
H31A H 0.124722 -0.011181 0.214397 0.048 Uiso 1 1 calc R U . . .
H31B H 0.124452 0.056041 0.141379 0.048 Uiso 1 1 calc R U . . .
H31C H 0.202094 0.022410 0.187076 0.048 Uiso 1 1 calc R U . . .
C32 C 0.1878(4) -0.1764(5) 0.1680(4) 0.0413(16) Uani 1 1 d . U . . .
H32A H 0.161625 -0.188563 0.211640 0.062 Uiso 1 1 calc R U . . .
H32B H 0.240131 -0.159504 0.184648 0.062 Uiso 1 1 calc R U . . .
H32C H 0.185849 -0.235971 0.136961 0.062 Uiso 1 1 calc R U . . .
C33 C 0.2114(3) -0.1896(4) -0.0011(4) 0.0316(12) Uani 1 1 d . U . . .
H33 H 0.244115 -0.226109 0.038512 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2511(4) -0.1834(5) -0.0711(4) 0.0400(15) Uani 1 1 d . U . . .
H34A H 0.261681 -0.250267 -0.087920 0.060 Uiso 1 1 calc R U . . .
H34B H 0.298165 -0.147050 -0.059625 0.060 Uiso 1 1 calc R U . . .
H34C H 0.219014 -0.148968 -0.110686 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1369(4) -0.2461(5) -0.0185(4) 0.0412(15) Uani 1 1 d . U . . .
H35A H 0.146767 -0.312466 -0.036734 0.062 Uiso 1 1 calc R U . . .
H35B H 0.104142 -0.210399 -0.056904 0.062 Uiso 1 1 calc R U . . .
H35C H 0.112490 -0.251259 0.026951 0.062 Uiso 1 1 calc R U . . .
C36 C 0.3475(2) -0.0982(4) -0.3263(3) 0.069(2) Uani 1 1 d G U . . .
H36 H 0.397353 -0.119244 -0.311057 0.083 Uiso 1 1 calc R U . . .
C37 C 0.2980(3) -0.0862(4) -0.2736(2) 0.0610(19) Uani 1 1 d G U . . .
H37 H 0.314086 -0.099014 -0.222335 0.073 Uiso 1 1 calc R U . . .
C38 C 0.2251(3) -0.0554(4) -0.2958(3) 0.0511(16) Uani 1 1 d G U . . .
H38 H 0.191313 -0.047178 -0.259807 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2016(2) -0.0366(4) -0.3708(3) 0.0563(17) Uani 1 1 d G U . . .
H39 H 0.151804 -0.015572 -0.386001 0.068 Uiso 1 1 calc R U . . .
C40 C 0.2511(3) -0.0486(4) -0.4235(2) 0.0638(19) Uani 1 1 d G U . . .
H40 H 0.235070 -0.035800 -0.474724 0.077 Uiso 1 1 calc R U . . .
C41 C 0.3240(3) -0.0794(4) -0.4012(3) 0.068(2) Uani 1 1 d G U . . .
H41 H 0.357844 -0.087636 -0.437253 0.082 Uiso 1 1 calc R U . . .


_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 N1 1.725(4) . ?
Mo1 S1 2.3713(13) . ?
Mo1 P2 2.4939(15) . ?
Mo1 P1 2.5029(15) . ?
Mo1 Cl1 2.5050(12) . ?
Mo1 I1 2.8237(7) . ?
S1 C13 1.774(5) . ?
S1 C1 1.784(5) . ?
P1 C27 1.845(5) . ?
P1 C2 1.845(5) . ?
P1 C24 1.862(5) . ?
P2 C12 1.849(5) . ?
P2 C33 1.857(6) . ?
P2 C30 1.867(6) . ?
N1 H1 0.904(10) . ?
C1 C2 1.390(7) . ?
C1 C6 1.395(7) . ?
C2 C3 1.384(7) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(8) . ?
C4 C14A 1.491(12) . ?
C4 C14B 1.609(15) . ?
C5 C6 1.391(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.528(8) . ?
C7 C18 1.529(7) . ?
C7 C8 1.537(8) . ?
C7 C19 1.551(7) . ?
C8 C13 1.391(7) . ?
C8 C9 1.398(8) . ?
C9 C10 1.376(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(8) . ?
C10 C20 1.544(8) . ?
C11 C12 1.388(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(8) . ?
C14A C16A 1.504(12) . ?
C14A C17A 1.515(12) . ?
C14A C15A 1.532(13) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C14B C16B 1.508(13) . ?
C14B C17B 1.518(13) . ?
C14B C15B 1.535(13) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 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 1.487(11) . ?
C20 C23 1.525(10) . ?
C20 C22 1.530(10) . ?
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 1.532(8) . ?
C24 C26 1.536(9) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.519(8) . ?
C27 C29 1.535(8) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.531(9) . ?
C30 C32 1.533(8) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.528(9) . ?
C33 C35 1.543(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 H41 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
N1 Mo1 S1 94.20(16) . . ?
N1 Mo1 P2 94.47(15) . . ?
S1 Mo1 P2 79.65(5) . . ?
N1 Mo1 P1 98.69(15) . . ?
S1 Mo1 P1 79.46(5) . . ?
P2 Mo1 P1 156.01(5) . . ?
N1 Mo1 Cl1 176.21(16) . . ?
S1 Mo1 Cl1 82.52(4) . . ?
P2 Mo1 Cl1 83.09(5) . . ?
P1 Mo1 Cl1 82.63(4) . . ?
N1 Mo1 I1 96.75(15) . . ?
S1 Mo1 I1 169.02(3) . . ?
P2 Mo1 I1 98.70(4) . . ?
P1 Mo1 I1 99.56(4) . . ?
Cl1 Mo1 I1 86.51(3) . . ?
C13 S1 C1 99.0(2) . . ?
C13 S1 Mo1 107.68(18) . . ?
C1 S1 Mo1 107.23(17) . . ?
C27 P1 C2 106.7(2) . . ?
C27 P1 C24 103.0(3) . . ?
C2 P1 C24 103.7(3) . . ?
C27 P1 Mo1 125.0(2) . . ?
C2 P1 Mo1 102.46(17) . . ?
C24 P1 Mo1 113.98(19) . . ?
C12 P2 C33 105.2(3) . . ?
C12 P2 C30 103.0(3) . . ?
C33 P2 C30 103.8(3) . . ?
C12 P2 Mo1 102.80(18) . . ?
C33 P2 Mo1 125.3(2) . . ?
C30 P2 Mo1 114.29(19) . . ?
Mo1 N1 H1 171(4) . . ?
C2 C1 C6 123.1(5) . . ?
C2 C1 S1 118.5(4) . . ?
C6 C1 S1 118.4(4) . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 P1 123.7(4) . . ?
C1 C2 P1 118.3(4) . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 C14A 123.0(6) . . ?
C3 C4 C14A 118.8(6) . . ?
C5 C4 C14B 117.9(6) . . ?
C3 C4 C14B 123.7(6) . . ?
C4 C5 C6 122.8(5) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 116.5(5) . . ?
C5 C6 C7 122.8(5) . . ?
C1 C6 C7 120.7(5) . . ?
C6 C7 C18 111.6(5) . . ?
C6 C7 C8 108.1(4) . . ?
C18 C7 C8 111.4(5) . . ?
C6 C7 C19 109.3(4) . . ?
C18 C7 C19 106.8(4) . . ?
C8 C7 C19 109.6(4) . . ?
C13 C8 C9 116.3(5) . . ?
C13 C8 C7 120.3(5) . . ?
C9 C8 C7 123.4(5) . . ?
C10 C9 C8 123.3(5) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C10 C11 118.2(5) . . ?
C9 C10 C20 122.7(5) . . ?
C11 C10 C20 119.1(6) . . ?
C12 C11 C10 121.3(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 118.2(5) . . ?
C11 C12 P2 123.2(4) . . ?
C13 C12 P2 118.5(4) . . ?
C8 C13 C12 122.6(5) . . ?
C8 C13 S1 119.1(4) . . ?
C12 C13 S1 118.2(4) . . ?
C4 C14A C16A 112.0(8) . . ?
C4 C14A C17A 108.4(8) . . ?
C16A C14A C17A 108.6(8) . . ?
C4 C14A C15A 109.1(8) . . ?
C16A C14A C15A 109.4(9) . . ?
C17A C14A C15A 109.2(9) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16B C14B C17B 107.7(10) . . ?
C16B C14B C15B 108.6(10) . . ?
C17B C14B C15B 107.5(11) . . ?
C16B C14B C4 111.6(10) . . ?
C17B C14B C4 111.9(10) . . ?
C15B C14B C4 109.3(9) . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C23 108.6(7) . . ?
C21 C20 C22 110.2(7) . . ?
C23 C20 C22 106.8(7) . . ?
C21 C20 C10 113.0(6) . . ?
C23 C20 C10 108.7(5) . . ?
C22 C20 C10 109.3(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 . . ?
C25 C24 C26 110.2(5) . . ?
C25 C24 P1 112.3(4) . . ?
C26 C24 P1 113.3(4) . . ?
C25 C24 H24 106.9 . . ?
C26 C24 H24 106.9 . . ?
P1 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 111.0(5) . . ?
C28 C27 P1 112.0(4) . . ?
C29 C27 P1 108.3(4) . . ?
C28 C27 H27 108.4 . . ?
C29 C27 H27 108.4 . . ?
P1 C27 H27 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 110.4(5) . . ?
C31 C30 P2 110.9(4) . . ?
C32 C30 P2 113.6(4) . . ?
C31 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
P2 C30 H30 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 110.0(6) . . ?
C34 C33 P2 111.4(4) . . ?
C35 C33 P2 108.8(4) . . ?
C34 C33 H33 108.8 . . ?
C35 C33 H33 108.8 . . ?
P2 C33 H33 108.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 H36 120.0 . . ?
C41 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?

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
C13 S1 C1 C2 140.0(4) . . . . ?
Mo1 S1 C1 C2 28.2(4) . . . . ?
C13 S1 C1 C6 -37.6(4) . . . . ?
Mo1 S1 C1 C6 -149.4(4) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
S1 C1 C2 C3 -177.5(4) . . . . ?
C6 C1 C2 P1 176.7(4) . . . . ?
S1 C1 C2 P1 -0.8(6) . . . . ?
C27 P1 C2 C3 18.9(5) . . . . ?
C24 P1 C2 C3 -89.5(5) . . . . ?
Mo1 P1 C2 C3 151.7(4) . . . . ?
C27 P1 C2 C1 -157.6(4) . . . . ?
C24 P1 C2 C1 94.0(4) . . . . ?
Mo1 P1 C2 C1 -24.8(4) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
P1 C2 C3 C4 -174.8(4) . . . . ?
C2 C3 C4 C5 -1.5(8) . . . . ?
C2 C3 C4 C14A 176.5(6) . . . . ?
C2 C3 C4 C14B 174.6(7) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C14A C4 C5 C6 -178.4(6) . . . . ?
C14B C4 C5 C6 -176.8(7) . . . . ?
C4 C5 C6 C1 2.0(8) . . . . ?
C4 C5 C6 C7 -178.1(5) . . . . ?
C2 C1 C6 C5 -1.8(8) . . . . ?
S1 C1 C6 C5 175.7(4) . . . . ?
C2 C1 C6 C7 178.4(5) . . . . ?
S1 C1 C6 C7 -4.1(7) . . . . ?
C5 C6 C7 C18 -6.9(7) . . . . ?
C1 C6 C7 C18 172.9(5) . . . . ?
C5 C6 C7 C8 -129.7(5) . . . . ?
C1 C6 C7 C8 50.1(6) . . . . ?
C5 C6 C7 C19 111.0(6) . . . . ?
C1 C6 C7 C19 -69.2(6) . . . . ?
C6 C7 C8 C13 -48.4(6) . . . . ?
C18 C7 C8 C13 -171.4(5) . . . . ?
C19 C7 C8 C13 70.6(6) . . . . ?
C6 C7 C8 C9 130.1(5) . . . . ?
C18 C7 C8 C9 7.1(7) . . . . ?
C19 C7 C8 C9 -110.9(6) . . . . ?
C13 C8 C9 C10 -2.0(8) . . . . ?
C7 C8 C9 C10 179.4(5) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C8 C9 C10 C20 179.8(5) . . . . ?
C9 C10 C11 C12 1.6(8) . . . . ?
C20 C10 C11 C12 -177.7(5) . . . . ?
C10 C11 C12 C13 -2.1(8) . . . . ?
C10 C11 C12 P2 174.8(4) . . . . ?
C33 P2 C12 C11 -21.5(5) . . . . ?
C30 P2 C12 C11 86.9(5) . . . . ?
Mo1 P2 C12 C11 -154.1(4) . . . . ?
C33 P2 C12 C13 155.4(4) . . . . ?
C30 P2 C12 C13 -96.2(4) . . . . ?
Mo1 P2 C12 C13 22.8(4) . . . . ?
C9 C8 C13 C12 1.5(7) . . . . ?
C7 C8 C13 C12 -179.9(5) . . . . ?
C9 C8 C13 S1 -177.5(4) . . . . ?
C7 C8 C13 S1 1.1(7) . . . . ?
C11 C12 C13 C8 0.5(8) . . . . ?
P2 C12 C13 C8 -176.6(4) . . . . ?
C11 C12 C13 S1 179.5(4) . . . . ?
P2 C12 C13 S1 2.4(6) . . . . ?
C1 S1 C13 C8 39.2(4) . . . . ?
Mo1 S1 C13 C8 150.6(4) . . . . ?
C1 S1 C13 C12 -139.9(4) . . . . ?
Mo1 S1 C13 C12 -28.4(4) . . . . ?
C5 C4 C14A C16A -3.0(11) . . . . ?
C3 C4 C14A C16A 179.1(7) . . . . ?
C5 C4 C14A C17A 116.8(8) . . . . ?
C3 C4 C14A C17A -61.0(9) . . . . ?
C5 C4 C14A C15A -124.3(8) . . . . ?
C3 C4 C14A C15A 57.8(10) . . . . ?
C5 C4 C14B C16B 56.1(11) . . . . ?
C3 C4 C14B C16B -119.9(10) . . . . ?
C5 C4 C14B C17B 176.9(8) . . . . ?
C3 C4 C14B C17B 0.8(13) . . . . ?
C5 C4 C14B C15B -64.1(11) . . . . ?
C3 C4 C14B C15B 119.9(9) . . . . ?
C9 C10 C20 C21 -1.4(9) . . . . ?
C11 C10 C20 C21 177.9(7) . . . . ?
C9 C10 C20 C23 119.2(7) . . . . ?
C11 C10 C20 C23 -61.5(8) . . . . ?
C9 C10 C20 C22 -124.5(7) . . . . ?
C11 C10 C20 C22 54.7(8) . . . . ?
C27 P1 C24 C25 -172.4(4) . . . . ?
C2 P1 C24 C25 -61.3(5) . . . . ?
Mo1 P1 C24 C25 49.3(5) . . . . ?
C27 P1 C24 C26 -46.7(6) . . . . ?
C2 P1 C24 C26 64.4(5) . . . . ?
Mo1 P1 C24 C26 175.0(4) . . . . ?
C2 P1 C27 C28 66.6(5) . . . . ?
C24 P1 C27 C28 175.5(4) . . . . ?
Mo1 P1 C27 C28 -52.4(5) . . . . ?
C2 P1 C27 C29 -170.5(4) . . . . ?
C24 P1 C27 C29 -61.7(5) . . . . ?
Mo1 P1 C27 C29 70.5(5) . . . . ?
C12 P2 C30 C31 54.7(4) . . . . ?
C33 P2 C30 C31 164.2(4) . . . . ?
Mo1 P2 C30 C31 -56.0(4) . . . . ?
C12 P2 C30 C32 -70.3(5) . . . . ?
C33 P2 C30 C32 39.2(5) . . . . ?
Mo1 P2 C30 C32 179.0(4) . . . . ?
C12 P2 C33 C34 -68.1(5) . . . . ?
C30 P2 C33 C34 -176.0(4) . . . . ?
Mo1 P2 C33 C34 50.2(5) . . . . ?
C12 P2 C33 C35 170.4(4) . . . . ?
C30 P2 C33 C35 62.5(5) . . . . ?
Mo1 P2 C33 C35 -71.3(5) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 I1 0.904(10) 2.80(3) 3.648(4) 156(5) 3
N1 H1 N1 0.904(10) 2.53(6) 2.936(9) 108(4) 3
C25 H25C N1 0.98 2.53 3.366(8) 143.6 .
C29 H29C I1 0.98 3.07 3.967(7) 152.3 .
C31 H31B S1 0.98 2.86 3.410(6) 116.1 .
C31 H31B N1 0.98 2.58 3.372(8) 137.7 .
C35 H35B I1 0.98 3.03 3.940(7) 155.7 .

_refine_diff_density_max         1.548
_refine_diff_density_min         -1.920
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_SM-647a_Pcca_faces
_audit_block_doi                 10.5517/ccdc.csd.cc2j5klw
_database_code_depnum_ccdc_archive 'CCDC 2329048'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-2v9z2 2024
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2024-01-29 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H63.50 Mo N5 O0.75 P2 S'
_chemical_formula_weight         792.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   31.9495(3)
_cell_length_b                   14.14073(19)
_cell_length_c                   18.9898(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8579.39(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25190
_cell_measurement_theta_min      3.1600
_cell_measurement_theta_max      75.5750

_exptl_crystal_description       rod
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             3364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.905
_shelx_estimated_absorpt_T_min   0.454
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            65614
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.125
_diffrn_reflns_theta_max         79.364
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8599
_reflns_number_gt                7253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+23.6139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8599
_refine_ls_number_parameters     548
_refine_ls_number_restraints     1077
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.29705(2) 0.34805(2) 0.63910(2) 0.02491(10) Uani 1 1 d . U . . .
S1 S 0.33710(3) 0.20780(6) 0.63468(4) 0.02395(19) Uani 1 1 d . U . . .
P1 P 0.26268(3) 0.25337(7) 0.73016(5) 0.0280(2) Uani 1 1 d . U . . .
P2 P 0.35358(3) 0.39748(8) 0.56128(5) 0.0305(2) Uani 1 1 d . U . . .
N1 N 0.26052(9) 0.4686(2) 0.64197(16) 0.0277(7) Uani 1 1 d . U . . .
N2 N 0.33570(10) 0.3911(2) 0.71863(17) 0.0309(7) Uani 1 1 d . U . . .
N3 N 0.35821(12) 0.4087(3) 0.7611(2) 0.0430(9) Uani 1 1 d . U . . .
N4 N 0.26196(10) 0.3014(2) 0.55750(16) 0.0299(7) Uani 1 1 d . U . . .
N5 N 0.24427(12) 0.2743(3) 0.51124(19) 0.0419(9) Uani 1 1 d . U . . .
C1 C 0.33981(11) 0.1620(3) 0.72227(18) 0.0244(7) Uani 1 1 d . U . . .
C2 C 0.30607(12) 0.1809(3) 0.7669(2) 0.0278(8) Uani 1 1 d . U . . .
C3 C 0.30824(12) 0.1465(3) 0.8357(2) 0.0310(8) Uani 1 1 d . U . . .
H3 H 0.285393 0.157148 0.866698 0.037 Uiso 1 1 calc R U . . .
C4 C 0.34307(12) 0.0969(3) 0.8601(2) 0.0295(8) Uani 1 1 d . U . . .
C5 C 0.37571(12) 0.0810(3) 0.81344(19) 0.0273(8) Uani 1 1 d . U . . .
H5 H 0.399624 0.047598 0.829779 0.033 Uiso 1 1 calc R U . . .
C6 C 0.37507(11) 0.1116(3) 0.74400(19) 0.0252(7) Uani 1 1 d . U . . .
C7 C 0.39093(11) 0.2412(3) 0.62591(18) 0.0257(8) Uani 1 1 d . U . . .
C8 C 0.39904(12) 0.3268(3) 0.59184(19) 0.0284(8) Uani 1 1 d . U . . .
C9 C 0.44073(12) 0.3548(3) 0.5854(2) 0.0319(8) Uani 1 1 d . U . . .
H9 H 0.447129 0.411568 0.560906 0.038 Uiso 1 1 calc R U . . .
C10 C 0.47316(12) 0.3015(3) 0.6140(2) 0.0334(9) Uani 1 1 d . U . . .
C11 C 0.46346(12) 0.2175(3) 0.6480(2) 0.0314(8) Uani 1 1 d . U . . .
H11 H 0.485543 0.181017 0.667588 0.038 Uiso 1 1 calc R U . . .
C12 C 0.42219(12) 0.1844(3) 0.65445(19) 0.0278(8) Uani 1 1 d . U . . .
C13 C 0.41068(12) 0.0914(3) 0.69194(19) 0.0279(8) Uani 1 1 d . U . . .
C14 C 0.39547(12) 0.0180(3) 0.6381(2) 0.0321(8) Uani 1 1 d . U . . .
H14A H 0.370619 0.042182 0.613838 0.048 Uiso 1 1 calc R U . . .
H14B H 0.388424 -0.040977 0.662521 0.048 Uiso 1 1 calc R U . . .
H14C H 0.417674 0.005874 0.603674 0.048 Uiso 1 1 calc R U . . .
C15 C 0.44868(12) 0.0475(3) 0.7286(2) 0.0323(9) Uani 1 1 d . U . . .
H15A H 0.440390 -0.011830 0.751379 0.048 Uiso 1 1 calc R U . . .
H15B H 0.459390 0.091452 0.764230 0.048 Uiso 1 1 calc R U . . .
H15C H 0.470585 0.034745 0.693774 0.048 Uiso 1 1 calc R U . . .
C16 C 0.34578(13) 0.0616(3) 0.9362(2) 0.0330(9) Uani 1 1 d . U . . .
C17 C 0.35827(19) 0.1433(4) 0.9829(3) 0.0545(13) Uani 1 1 d . U . . .
H17A H 0.385772 0.166996 0.968322 0.082 Uiso 1 1 calc R U . . .
H17B H 0.359616 0.121991 1.031901 0.082 Uiso 1 1 calc R U . . .
H17C H 0.337521 0.194056 0.978606 0.082 Uiso 1 1 calc R U . . .
C18 C 0.30427(17) 0.0199(4) 0.9598(3) 0.0583(15) Uani 1 1 d . U . . .
H18A H 0.294609 -0.026126 0.924820 0.087 Uiso 1 1 calc R U . . .
H18B H 0.283516 0.070597 0.964393 0.087 Uiso 1 1 calc R U . . .
H18C H 0.307885 -0.011566 1.005353 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3784(2) -0.0174(4) 0.9436(3) 0.0651(17) Uani 1 1 d . U . . .
H19A H 0.373236 -0.066019 0.907899 0.098 Uiso 1 1 calc R U . . .
H19B H 0.376359 -0.045539 0.990614 0.098 Uiso 1 1 calc R U . . .
H19C H 0.406503 0.009045 0.936967 0.098 Uiso 1 1 calc R U . . .
C20 C 0.51846(13) 0.3387(3) 0.6081(3) 0.0426(11) Uani 1 1 d . U . . .
C21 C 0.54986(14) 0.2740(4) 0.6453(3) 0.0592(15) Uani 1 1 d . U . . .
H21A H 0.548461 0.210581 0.624690 0.089 Uiso 1 1 calc R U . . .
H21B H 0.543045 0.270618 0.695544 0.089 Uiso 1 1 calc R U . . .
H21C H 0.578174 0.299507 0.639454 0.089 Uiso 1 1 calc R U . . .
C22 C 0.53078(15) 0.3445(4) 0.5307(3) 0.0571(14) Uani 1 1 d . U . . .
H22A H 0.528524 0.281609 0.509302 0.086 Uiso 1 1 calc R U . . .
H22B H 0.559690 0.367015 0.526849 0.086 Uiso 1 1 calc R U . . .
H22C H 0.512052 0.388408 0.506249 0.086 Uiso 1 1 calc R U . . .
C23 C 0.52084(17) 0.4370(4) 0.6414(3) 0.0634(15) Uani 1 1 d . U . . .
H23A H 0.549697 0.460302 0.639004 0.095 Uiso 1 1 calc R U . . .
H23B H 0.511963 0.433431 0.690687 0.095 Uiso 1 1 calc R U . . .
H23C H 0.502385 0.480369 0.615716 0.095 Uiso 1 1 calc R U . . .
C24 C 0.23829(13) 0.3081(3) 0.8094(2) 0.0357(9) Uani 1 1 d . U . . .
H24 H 0.229889 0.256848 0.842887 0.043 Uiso 1 1 calc R U . . .
C25 C 0.26811(15) 0.3745(3) 0.8464(2) 0.0400(10) Uani 1 1 d . U . . .
H25A H 0.293712 0.340345 0.859063 0.060 Uiso 1 1 calc R U . . .
H25B H 0.254846 0.399199 0.889154 0.060 Uiso 1 1 calc R U . . .
H25C H 0.275123 0.427156 0.814960 0.060 Uiso 1 1 calc R U . . .
C26 C 0.19898(14) 0.3615(4) 0.7856(3) 0.0474(12) Uani 1 1 d . U . . .
H26A H 0.206232 0.404597 0.747039 0.071 Uiso 1 1 calc R U . . .
H26B H 0.187688 0.397905 0.825165 0.071 Uiso 1 1 calc R U . . .
H26C H 0.177911 0.316151 0.769262 0.071 Uiso 1 1 calc R U . . .
C27A C 0.2244(10) 0.156(2) 0.6990(7) 0.0304(16) Uani 0.523(7) 1 d D U P A 1
H27A H 0.200843 0.190163 0.675440 0.037 Uiso 0.523(7) 1 calc R U P A 1
C28A C 0.2046(16) 0.101(4) 0.7597(12) 0.038(3) Uani 0.523(7) 1 d D U P A 1
H28A H 0.188349 0.144601 0.789256 0.057 Uiso 0.523(7) 1 calc R U P A 1
H28B H 0.226607 0.071572 0.788040 0.057 Uiso 0.523(7) 1 calc R U P A 1
H28C H 0.186036 0.052180 0.740774 0.057 Uiso 0.523(7) 1 calc R U P A 1
C29A C 0.2424(2) 0.0904(6) 0.6436(4) 0.0344(13) Uani 0.523(7) 1 d D U P A 1
H29A H 0.251690 0.127551 0.602886 0.052 Uiso 0.523(7) 1 calc R U P A 1
H29B H 0.220928 0.045220 0.628666 0.052 Uiso 0.523(7) 1 calc R U P A 1
H29C H 0.266327 0.055996 0.663355 0.052 Uiso 0.523(7) 1 calc R U P A 1
C27B C 0.2245(11) 0.164(2) 0.7099(8) 0.0304(16) Uani 0.477(7) 1 d D U P A 2
H27B H 0.240205 0.118357 0.679188 0.037 Uiso 0.477(7) 1 calc R U P A 2
C28B C 0.2087(18) 0.102(5) 0.7700(13) 0.038(3) Uani 0.477(7) 1 d D U P A 2
H28D H 0.232435 0.079368 0.798157 0.057 Uiso 0.477(7) 1 calc R U P A 2
H28E H 0.193639 0.047001 0.750612 0.057 Uiso 0.477(7) 1 calc R U P A 2
H28F H 0.189694 0.138332 0.799934 0.057 Uiso 0.477(7) 1 calc R U P A 2
C29B C 0.1896(3) 0.1987(7) 0.6631(5) 0.0344(13) Uani 0.477(7) 1 d D U P A 2
H29D H 0.200735 0.245073 0.629644 0.052 Uiso 0.477(7) 1 calc R U P A 2
H29E H 0.167895 0.228474 0.692065 0.052 Uiso 0.477(7) 1 calc R U P A 2
H29F H 0.177491 0.145342 0.637209 0.052 Uiso 0.477(7) 1 calc R U P A 2
C31 C 0.37372(14) 0.5207(3) 0.5595(3) 0.0470(12) Uani 1 1 d . U . . .
H31 H 0.399681 0.522485 0.530116 0.056 Uiso 1 1 calc R U . . .
C32 C 0.38411(18) 0.5569(4) 0.6325(3) 0.0593(14) Uani 1 1 d . U . . .
H32A H 0.405261 0.515829 0.654042 0.089 Uiso 1 1 calc R U . . .
H32B H 0.358764 0.556686 0.661567 0.089 Uiso 1 1 calc R U . . .
H32C H 0.395042 0.621466 0.629169 0.089 Uiso 1 1 calc R U . . .
C33 C 0.34047(17) 0.5834(4) 0.5248(4) 0.0729(19) Uani 1 1 d . U . . .
H33A H 0.349249 0.649752 0.527431 0.109 Uiso 1 1 calc R U . . .
H33B H 0.313741 0.575601 0.549432 0.109 Uiso 1 1 calc R U . . .
H33C H 0.337162 0.565070 0.475354 0.109 Uiso 1 1 calc R U . . .
C34 C 0.35148(13) 0.3666(4) 0.4658(2) 0.0393(10) Uani 1 1 d . U . . .
H34 H 0.324881 0.393945 0.446921 0.047 Uiso 1 1 calc R U . . .
C35 C 0.34882(15) 0.2609(4) 0.4555(2) 0.0457(11) Uani 1 1 d . U . . .
H35A H 0.344303 0.246953 0.405496 0.069 Uiso 1 1 calc R U . . .
H35B H 0.325444 0.235715 0.483117 0.069 Uiso 1 1 calc R U . . .
H35C H 0.374986 0.231462 0.471102 0.069 Uiso 1 1 calc R U . . .
C36 C 0.38734(14) 0.4074(5) 0.4207(2) 0.0549(14) Uani 1 1 d . U . . .
H36A H 0.384878 0.383828 0.372373 0.082 Uiso 1 1 calc R U . . .
H36B H 0.414285 0.387629 0.440535 0.082 Uiso 1 1 calc R U . . .
H36C H 0.385656 0.476572 0.420652 0.082 Uiso 1 1 calc R U . . .
C40A C 0.502(2) 0.046(3) 1.0256(17) 0.081(5) Uani 0.25 1 d D U P B 1
H40A H 0.506490 0.040568 1.076499 0.122 Uiso 0.25 1 calc R U P B 1
H40B H 0.524801 0.082548 1.004557 0.122 Uiso 0.25 1 calc R U P B 1
H40C H 0.475287 0.078463 1.016920 0.122 Uiso 0.25 1 calc R U P B 1
C41A C 0.501(3) -0.051(3) 0.9934(14) 0.083(4) Uani 0.25 1 d D U P B 1
H41A H 0.527372 -0.083774 1.002528 0.100 Uiso 0.25 1 calc R U P B 1
H41B H 0.477737 -0.087869 1.014921 0.100 Uiso 0.25 1 calc R U P B 1
O42A O 0.4941(6) -0.0427(13) 0.9211(9) 0.074(4) Uani 0.25 1 d D U P B 1
C43A C 0.5004(7) -0.1314(15) 0.8903(14) 0.080(5) Uani 0.25 1 d D U P B 1
H43A H 0.526023 -0.160688 0.909937 0.096 Uiso 0.25 1 calc R U P B 1
H43B H 0.504374 -0.123957 0.838853 0.096 Uiso 0.25 1 calc R U P B 1
C44A C 0.4636(8) -0.1942(18) 0.9040(19) 0.090(7) Uani 0.25 1 d D U P B 1
H44A H 0.468350 -0.256090 0.882184 0.135 Uiso 0.25 1 calc R U P B 1
H44B H 0.459944 -0.202183 0.954921 0.135 Uiso 0.25 1 calc R U P B 1
H44C H 0.438335 -0.165519 0.883965 0.135 Uiso 0.25 1 calc R U P B 1
C40B C 0.500(2) 0.0288(18) 0.997(2) 0.081(5) Uani 0.25 1 d D U P C 2
H40D H 0.510400 0.037380 1.045353 0.122 Uiso 0.25 1 calc R U P C 2
H40E H 0.518520 0.059475 0.963838 0.122 Uiso 0.25 1 calc R U P C 2
H40F H 0.471729 0.057218 0.993868 0.122 Uiso 0.25 1 calc R U P C 2
C41B C 0.4969(19) -0.0747(18) 0.9811(16) 0.083(4) Uani 0.25 1 d D U P C 2
H41C H 0.524961 -0.103903 0.985135 0.100 Uiso 0.25 1 calc R U P C 2
H41D H 0.478050 -0.106166 1.015243 0.100 Uiso 0.25 1 calc R U P C 2
O42B O 0.4816(7) -0.0867(15) 0.9129(11) 0.103(5) Uani 0.25 1 d D U P C 2
C43B C 0.4786(13) -0.1835(17) 0.8996(15) 0.106(7) Uani 0.25 1 d D U P C 2
H43C H 0.460742 -0.213797 0.935812 0.127 Uiso 0.25 1 calc R U P C 2
H43D H 0.506716 -0.212609 0.901861 0.127 Uiso 0.25 1 calc R U P C 2
C44B C 0.4600(11) -0.199(2) 0.8283(15) 0.109(7) Uani 0.25 1 d D U P C 2
H44D H 0.457941 -0.266866 0.818950 0.164 Uiso 0.25 1 calc R U P C 2
H44E H 0.432063 -0.170496 0.826470 0.164 Uiso 0.25 1 calc R U P C 2
H44F H 0.477926 -0.169311 0.792601 0.164 Uiso 0.25 1 calc R U P C 2
C51A C 0.4251(6) -0.2371(19) 0.7685(17) 0.075(7) Uani 0.25 1 d D U P D 3
H51A H 0.399591 -0.275573 0.767017 0.113 Uiso 0.25 1 calc R U P D 3
H51B H 0.424221 -0.195550 0.809842 0.113 Uiso 0.25 1 calc R U P D 3
H51C H 0.426891 -0.198583 0.725719 0.113 Uiso 0.25 1 calc R U P D 3
C52A C 0.4627(6) -0.3006(14) 0.7732(18) 0.080(6) Uani 0.25 1 d D U P D 3
H52A H 0.461010 -0.340006 0.816180 0.096 Uiso 0.25 1 calc R U P D 3
H52B H 0.463689 -0.343049 0.731769 0.096 Uiso 0.25 1 calc R U P D 3
O53A O 0.4984(4) -0.2441(11) 0.7753(8) 0.073(4) Uani 0.25 1 d D U P D 3
C54A C 0.5340(6) -0.2998(16) 0.7847(19) 0.089(7) Uani 0.25 1 d D U P D 3
H54A H 0.535261 -0.349062 0.747728 0.107 Uiso 0.25 1 calc R U P D 3
H54B H 0.532842 -0.331479 0.831140 0.107 Uiso 0.25 1 calc R U P D 3
C55A C 0.5720(7) -0.238(2) 0.781(2) 0.099(9) Uani 0.25 1 d D U P D 3
H55A H 0.597214 -0.275984 0.787105 0.149 Uiso 0.25 1 calc R U P D 3
H55B H 0.572993 -0.206779 0.734325 0.149 Uiso 0.25 1 calc R U P D 3
H55C H 0.570582 -0.189249 0.817483 0.149 Uiso 0.25 1 calc R U P D 3


_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 N4 2.023(3) . ?
Mo1 N2 2.044(3) . ?
Mo1 N1 2.066(3) . ?
Mo1 S1 2.3618(9) . ?
Mo1 P2 2.4360(10) . ?
Mo1 P1 2.4471(10) . ?
S1 C1 1.787(4) . ?
S1 C7 1.791(4) . ?
P1 C27B 1.80(3) . ?
P1 C2 1.860(4) . ?
P1 C24 1.863(4) . ?
P1 C27A 1.93(2) . ?
P2 C8 1.856(4) . ?
P2 C31 1.858(5) . ?
P2 C34 1.866(4) . ?
N1 N1 1.115(6) 2_565 ?
N2 N3 1.109(5) . ?
N4 N5 1.113(5) . ?
C1 C6 1.395(5) . ?
C1 C2 1.398(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.395(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 C16 1.533(5) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C13 1.534(5) . ?
C7 C12 1.392(5) . ?
C7 C8 1.396(5) . ?
C8 C9 1.395(5) . ?
C9 C10 1.391(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(6) . ?
C10 C20 1.544(6) . ?
C11 C12 1.405(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.540(5) . ?
C13 C15 1.532(5) . ?
C13 C14 1.536(5) . ?
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 1.509(6) . ?
C16 C18 1.519(6) . ?
C16 C19 1.534(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 C22 1.523(7) . ?
C20 C23 1.529(8) . ?
C20 C21 1.530(7) . ?
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 1.511(6) . ?
C24 C26 1.534(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27A C29A 1.52(3) . ?
C27A C28A 1.527(8) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C27B C29B 1.51(3) . ?
C27B C28B 1.526(9) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C31 C32 1.514(8) . ?
C31 C33 1.533(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.510(7) . ?
C34 C36 1.542(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C40A C41A 1.498(15) . ?
C40A C40A 1.63(7) 5_657 ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A O42A 1.394(16) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A H40D 0.84(6) 5_657 ?
O42A C43A 1.399(15) . ?
O42A H40D 0.66(5) 5_657 ?
C43A C44A 1.498(16) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C40B C41B 1.499(16) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C40B H40D 1.28(5) 5_657 ?
C41B O42B 1.395(16) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
O42B C43B 1.396(16) . ?
C43B C44B 1.495(16) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C51A C52A 1.502(16) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A O53A 1.395(15) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A H54A 0.79(3) 3_656 ?
O53A C54A 1.393(15) . ?
C54A C55A 1.503(16) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 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
N4 Mo1 N2 176.36(13) . . ?
N4 Mo1 N1 88.64(13) . . ?
N2 Mo1 N1 94.37(13) . . ?
N4 Mo1 S1 89.95(10) . . ?
N2 Mo1 S1 87.07(10) . . ?
N1 Mo1 S1 178.35(9) . . ?
N4 Mo1 P2 92.29(9) . . ?
N2 Mo1 P2 85.11(9) . . ?
N1 Mo1 P2 101.43(9) . . ?
S1 Mo1 P2 79.50(3) . . ?
N4 Mo1 P1 96.55(10) . . ?
N2 Mo1 P1 84.94(9) . . ?
N1 Mo1 P1 100.32(9) . . ?
S1 Mo1 P1 78.98(3) . . ?
P2 Mo1 P1 156.68(4) . . ?
C1 S1 C7 97.80(17) . . ?
C1 S1 Mo1 107.33(13) . . ?
C7 S1 Mo1 107.58(13) . . ?
C27B P1 C2 101.3(12) . . ?
C27B P1 C24 100.5(10) . . ?
C2 P1 C24 103.71(18) . . ?
C2 P1 C27A 101.2(10) . . ?
C24 P1 C27A 106.1(8) . . ?
C27B P1 Mo1 122.6(6) . . ?
C2 P1 Mo1 103.42(12) . . ?
C24 P1 Mo1 122.11(14) . . ?
C27A P1 Mo1 117.2(5) . . ?
C8 P2 C31 103.9(2) . . ?
C8 P2 C34 101.88(18) . . ?
C31 P2 C34 102.4(2) . . ?
C8 P2 Mo1 103.64(12) . . ?
C31 P2 Mo1 122.47(16) . . ?
C34 P2 Mo1 119.71(15) . . ?
N1 N1 Mo1 176.9(4) 2_565 . ?
N3 N2 Mo1 175.0(3) . . ?
N5 N4 Mo1 176.8(3) . . ?
C6 C1 C2 122.8(3) . . ?
C6 C1 S1 120.0(3) . . ?
C2 C1 S1 117.2(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 P1 125.5(3) . . ?
C1 C2 P1 116.9(3) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C16 120.5(4) . . ?
C3 C4 C16 121.5(4) . . ?
C4 C5 C6 123.0(4) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 116.9(3) . . ?
C5 C6 C13 122.9(3) . . ?
C1 C6 C13 120.2(3) . . ?
C12 C7 C8 123.2(3) . . ?
C12 C7 S1 120.0(3) . . ?
C8 C7 S1 116.7(3) . . ?
C9 C8 C7 117.6(4) . . ?
C9 C8 P2 124.5(3) . . ?
C7 C8 P2 117.8(3) . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 C20 122.4(4) . . ?
C9 C10 C20 119.0(4) . . ?
C10 C11 C12 122.4(4) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C11 116.6(4) . . ?
C7 C12 C13 120.1(3) . . ?
C11 C12 C13 123.3(3) . . ?
C15 C13 C6 111.7(3) . . ?
C15 C13 C14 106.2(3) . . ?
C6 C13 C14 108.7(3) . . ?
C15 C13 C12 111.6(3) . . ?
C6 C13 C12 108.5(3) . . ?
C14 C13 C12 110.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.8(4) . . ?
C17 C16 C4 108.6(4) . . ?
C18 C16 C4 110.8(3) . . ?
C17 C16 C19 108.9(4) . . ?
C18 C16 C19 106.5(4) . . ?
C4 C16 C19 111.2(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 109.7(4) . . ?
C22 C20 C21 107.9(4) . . ?
C23 C20 C21 108.7(4) . . ?
C22 C20 C10 109.3(4) . . ?
C23 C20 C10 109.1(4) . . ?
C21 C20 C10 112.2(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 . . ?
C25 C24 C26 110.3(4) . . ?
C25 C24 P1 111.7(3) . . ?
C26 C24 P1 107.9(3) . . ?
C25 C24 H24 108.9 . . ?
C26 C24 H24 108.9 . . ?
P1 C24 H24 108.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29A C27A C28A 112(2) . . ?
C29A C27A P1 114.1(18) . . ?
C28A C27A P1 113.2(19) . . ?
C29A C27A H27A 105.7 . . ?
C28A C27A H27A 105.7 . . ?
P1 C27A H27A 105.7 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C29B C27B C28B 113(3) . . ?
C29B C27B P1 113.1(19) . . ?
C28B C27B P1 118(2) . . ?
C29B C27B H27B 103.7 . . ?
C28B C27B H27B 103.7 . . ?
P1 C27B H27B 103.7 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C32 C31 C33 110.5(5) . . ?
C32 C31 P2 112.1(3) . . ?
C33 C31 P2 108.1(4) . . ?
C32 C31 H31 108.7 . . ?
C33 C31 H31 108.7 . . ?
P2 C31 H31 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.9(4) . . ?
C35 C34 P2 111.1(3) . . ?
C36 C34 P2 115.2(3) . . ?
C35 C34 H34 106.8 . . ?
C36 C34 H34 106.8 . . ?
P2 C34 H34 106.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41A C40A C40A 13(2) . 5_657 ?
C41A C40A H40A 109.5 . . ?
C40A C40A H40A 122.4 5_657 . ?
C41A C40A H40B 109.5 . . ?
C40A C40A H40B 103.4 5_657 . ?
H40A C40A H40B 109.5 . . ?
C41A C40A H40C 109.5 . . ?
C40A C40A H40C 102.0 5_657 . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O42A C41A C40A 109.5(14) . . ?
O42A C41A H41A 109.8 . . ?
C40A C41A H41A 109.8 . . ?
O42A C41A H41B 109.8 . . ?
C40A C41A H41B 109.8 . . ?
H41A C41A H41B 108.2 . . ?
O42A C41A H40B 87(5) . 5_657 ?
C40A C41A H40B 117(7) . 5_657 ?
H41A C41A H40B 121.0 . 5_657 ?
H41B C41A H40B 22.9 . 5_657 ?
O42A C41A H40C 87(4) . 5_657 ?
C40A C41A H40C 118(9) . 5_657 ?
H41A C41A H40C 22.9 . 5_657 ?
H41B C41A H40C 119.7 . 5_657 ?
H40B C41A H40C 123.4 5_657 5_657 ?
O42A C41A H40D 19(7) . 5_657 ?
C40A C41A H40D 100(3) . 5_657 ?
H41A C41A H40D 128.5 . 5_657 ?
H41B C41A H40D 99.8 . 5_657 ?
H40B C41A H40D 77.1 5_657 5_657 ?
H40C C41A H40D 105.6 5_657 5_657 ?
C41A O42A C43A 108.7(16) . . ?
C41A O42A H40D 24(9) . 5_657 ?
C43A O42A H40D 123(3) . 5_657 ?
O42A C43A C44A 110.2(14) . . ?
O42A C43A H43A 109.6 . . ?
C44A C43A H43A 109.6 . . ?
O42A C43A H43B 109.6 . . ?
C44A C43A H43B 109.6 . . ?
H43A C43A H43B 108.1 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41B C40B H40D 109.5 . . ?
C41B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C41B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O42B C41B C40B 109.3(14) . . ?
O42B C41B H41C 109.8 . . ?
C40B C41B H41C 109.8 . . ?
O42B C41B H41D 109.8 . . ?
C40B C41B H41D 109.8 . . ?
H41C C41B H41D 108.3 . . ?
H40B C41B H40C 153.5 5_657 5_657 ?
H40B C41B H40D 93.3 5_657 5_657 ?
H40C C41B H40D 111.8 5_657 5_657 ?
C41B O42B C43B 108.1(16) . . ?
O42B C43B C44B 109.5(15) . . ?
O42B C43B H43C 109.8 . . ?
C44B C43B H43C 109.8 . . ?
O42B C43B H43D 109.8 . . ?
C44B C43B H43D 109.8 . . ?
H43C C43B H43D 108.2 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C52A C51A H51A 109.5 . . ?
C52A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C52A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
O53A C52A C51A 108.3(13) . . ?
O53A C52A H52A 110.0 . . ?
C51A C52A H52A 110.0 . . ?
O53A C52A H52B 110.0 . . ?
C51A C52A H52B 110.0 . . ?
H52A C52A H52B 108.4 . . ?
O53A C52A H54A 116(3) . 3_656 ?
C51A C52A H54A 124(3) . 3_656 ?
H52A C52A H54A 86.0 . 3_656 ?
H52B C52A H54A 22.7 . 3_656 ?
C54A O53A C52A 110.3(14) . . ?
O53A C54A C55A 108.7(13) . . ?
O53A C54A H54A 109.9 . . ?
C55A C54A H54A 109.9 . . ?
O53A C54A H54B 109.9 . . ?
C55A C54A H54B 109.9 . . ?
H54A C54A H54B 108.3 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 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
C7 S1 C1 C6 -37.5(3) . . . . ?
Mo1 S1 C1 C6 -148.8(3) . . . . ?
C7 S1 C1 C2 141.0(3) . . . . ?
Mo1 S1 C1 C2 29.7(3) . . . . ?
C6 C1 C2 C3 -0.7(6) . . . . ?
S1 C1 C2 C3 -179.1(3) . . . . ?
C6 C1 C2 P1 177.5(3) . . . . ?
S1 C1 C2 P1 -0.9(4) . . . . ?
C27B P1 C2 C3 -80.9(9) . . . . ?
C24 P1 C2 C3 23.0(4) . . . . ?
C27A P1 C2 C3 -86.9(7) . . . . ?
Mo1 P1 C2 C3 151.4(3) . . . . ?
C27B P1 C2 C1 101.1(8) . . . . ?
C24 P1 C2 C1 -155.0(3) . . . . ?
C27A P1 C2 C1 95.1(7) . . . . ?
Mo1 P1 C2 C1 -26.7(3) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
P1 C2 C3 C4 -176.5(3) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C2 C3 C4 C16 178.3(4) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C16 C4 C5 C6 -179.7(4) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C4 C5 C6 C13 -178.2(4) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
S1 C1 C6 C5 177.7(3) . . . . ?
C2 C1 C6 C13 178.8(3) . . . . ?
S1 C1 C6 C13 -2.8(5) . . . . ?
C1 S1 C7 C12 38.1(3) . . . . ?
Mo1 S1 C7 C12 149.2(3) . . . . ?
C1 S1 C7 C8 -139.8(3) . . . . ?
Mo1 S1 C7 C8 -28.7(3) . . . . ?
C12 C7 C8 C9 1.2(6) . . . . ?
S1 C7 C8 C9 179.1(3) . . . . ?
C12 C7 C8 P2 -176.5(3) . . . . ?
S1 C7 C8 P2 1.3(4) . . . . ?
C31 P2 C8 C9 -23.3(4) . . . . ?
C34 P2 C8 C9 82.8(4) . . . . ?
Mo1 P2 C8 C9 -152.3(3) . . . . ?
C31 P2 C8 C7 154.3(3) . . . . ?
C34 P2 C8 C7 -99.6(3) . . . . ?
Mo1 P2 C8 C7 25.3(3) . . . . ?
C7 C8 C9 C10 -2.3(6) . . . . ?
P2 C8 C9 C10 175.3(3) . . . . ?
C8 C9 C10 C11 1.7(6) . . . . ?
C8 C9 C10 C20 -177.1(4) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C20 C10 C11 C12 178.8(4) . . . . ?
C8 C7 C12 C11 0.4(6) . . . . ?
S1 C7 C12 C11 -177.4(3) . . . . ?
C8 C7 C12 C13 179.4(3) . . . . ?
S1 C7 C12 C13 1.6(5) . . . . ?
C10 C11 C12 C7 -1.1(6) . . . . ?
C10 C11 C12 C13 180.0(4) . . . . ?
C5 C6 C13 C15 -8.4(5) . . . . ?
C1 C6 C13 C15 172.2(3) . . . . ?
C5 C6 C13 C14 108.5(4) . . . . ?
C1 C6 C13 C14 -70.9(4) . . . . ?
C5 C6 C13 C12 -131.7(4) . . . . ?
C1 C6 C13 C12 48.9(4) . . . . ?
C7 C12 C13 C15 -171.6(3) . . . . ?
C11 C12 C13 C15 7.3(5) . . . . ?
C7 C12 C13 C6 -48.2(4) . . . . ?
C11 C12 C13 C6 130.7(4) . . . . ?
C7 C12 C13 C14 70.7(4) . . . . ?
C11 C12 C13 C14 -110.5(4) . . . . ?
C5 C4 C16 C17 99.7(5) . . . . ?
C3 C4 C16 C17 -79.6(5) . . . . ?
C5 C4 C16 C18 -138.4(4) . . . . ?
C3 C4 C16 C18 42.4(6) . . . . ?
C5 C4 C16 C19 -20.1(6) . . . . ?
C3 C4 C16 C19 160.6(4) . . . . ?
C11 C10 C20 C22 118.1(5) . . . . ?
C9 C10 C20 C22 -63.2(6) . . . . ?
C11 C10 C20 C23 -122.0(5) . . . . ?
C9 C10 C20 C23 56.8(6) . . . . ?
C11 C10 C20 C21 -1.5(6) . . . . ?
C9 C10 C20 C21 177.2(4) . . . . ?
C27B P1 C24 C25 168.9(11) . . . . ?
C2 P1 C24 C25 64.4(3) . . . . ?
C27A P1 C24 C25 170.6(10) . . . . ?
Mo1 P1 C24 C25 -51.4(3) . . . . ?
C27B P1 C24 C26 -69.6(11) . . . . ?
C2 P1 C24 C26 -174.1(3) . . . . ?
C27A P1 C24 C26 -67.9(10) . . . . ?
Mo1 P1 C24 C26 70.1(3) . . . . ?
C2 P1 C27B C29B -166.2(15) . . . . ?
C24 P1 C27B C29B 87.4(15) . . . . ?
Mo1 P1 C27B C29B -52(2) . . . . ?
C2 P1 C27B C28B 59(4) . . . . ?
C24 P1 C27B C28B -47(4) . . . . ?
Mo1 P1 C27B C28B 173(3) . . . . ?
C8 P2 C31 C32 -66.0(4) . . . . ?
C34 P2 C31 C32 -171.7(3) . . . . ?
Mo1 P2 C31 C32 50.5(4) . . . . ?
C8 P2 C31 C33 172.0(4) . . . . ?
C34 P2 C31 C33 66.3(4) . . . . ?
Mo1 P2 C31 C33 -71.5(4) . . . . ?
C8 P2 C34 C35 55.1(3) . . . . ?
C31 P2 C34 C35 162.4(3) . . . . ?
Mo1 P2 C34 C35 -58.3(3) . . . . ?
C8 P2 C34 C36 -70.6(4) . . . . ?
C31 P2 C34 C36 36.7(4) . . . . ?
Mo1 P2 C34 C36 176.0(3) . . . . ?
C40A C40A C41A O42A 4(20) 5_657 . . . ?
C40A C41A O42A C43A 170(4) . . . . ?
C41A O42A C43A C44A 76(5) . . . . ?
C40B C41B O42B C43B -179(5) . . . . ?
C41B O42B C43B C44B 177(4) . . . . ?
C51A C52A O53A C54A 176(3) . . . . ?
C52A O53A C54A C55A 175(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C26 H26A N1 0.98 2.79 3.687(5) 151.8 . yes
C33 H33B N1 0.98 2.88 3.757(6) 150.0 . yes
C25 H25C N2 0.98 2.71 3.257(5) 115.6 . yes
C32 H32B N2 0.98 2.68 3.250(6) 117.2 . yes
C25 H25C N3 0.98 2.86 3.338(6) 111.2 . yes
C32 H32B N3 0.98 2.82 3.322(7) 112.6 . yes
C29A^a H29A^a N4 0.98 2.63 3.459(9) 143.0 . yes
C29B^b H29D^b N4 0.98 2.52 3.387(9) 147.9 . yes
C35 H35B N4 0.98 2.64 3.433(6) 138.1 . yes
C29A^a H29A^a N5 0.98 2.72 3.617(9) 152.6 . yes
C29B^b H29D^b N5 0.98 2.68 3.537(10) 146.8 . yes
C35 H35B N5 0.98 2.70 3.509(6) 139.8 . yes
C14 H14A S1 0.98 2.61 3.269(4) 125.1 . yes

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_mopspcl3_C2c
_audit_block_doi                 10.5517/ccdc.csd.cc2jkh8w
_database_code_depnum_ccdc_archive 'CCDC 2340508'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-2v9z2 2024
loop_
_audit_author_name
_audit_author_address
'Thomas Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H60 Cl3 Mo O0.50 P2 S'
_chemical_formula_weight         809.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.379(3)
_cell_length_b                   11.6548(11)
_cell_length_c                   37.069(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.266(3)
_cell_angle_gamma                90
_cell_volume                     16149(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9422
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.95

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             6800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.680
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77899
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.090
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15917
_reflns_number_gt                10118
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+117.5784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15917
_refine_ls_number_parameters     865
_refine_ls_number_restraints     1504
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1713
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.38271(2) 0.82707(5) 0.11290(2) 0.02716(17) Uani 1 1 d . U . . .
Cl1 Cl 0.37977(5) 0.78142(16) 0.17693(4) 0.0323(4) Uani 1 1 d . U . . .
Cl2 Cl 0.39674(6) 1.02270(17) 0.12667(5) 0.0412(5) Uani 1 1 d . U . . .
Cl3 Cl 0.38584(6) 0.86513(19) 0.05051(6) 0.0482(5) Uani 1 1 d . U . . .
S1 S 0.36487(4) 0.62438(15) 0.10464(4) 0.0213(4) Uani 1 1 d . U . . .
P1 P 0.44278(5) 0.72101(16) 0.11279(4) 0.0234(4) Uani 1 1 d . U . . .
P2 P 0.31474(5) 0.83331(17) 0.11307(5) 0.0269(4) Uani 1 1 d . U . . .
C1 C 0.32621(18) 0.6052(6) 0.13176(16) 0.0242(15) Uani 1 1 d . U . . .
C2 C 0.30288(18) 0.6979(6) 0.13488(18) 0.0257(15) Uani 1 1 d . U . . .
C3 C 0.27195(18) 0.6841(7) 0.15512(18) 0.0305(16) Uani 1 1 d . U . . .
H3 H 0.2551 0.7451 0.1563 0.037 Uiso 1 1 calc R U . . .
C4 C 0.26515(19) 0.5835(7) 0.17362(19) 0.0324(17) Uani 1 1 d . U . . .
C5 C 0.28931(19) 0.4938(7) 0.17022(17) 0.0295(16) Uani 1 1 d . U . . .
H5 H 0.2848 0.4248 0.1830 0.035 Uiso 1 1 calc R U . . .
C6 C 0.32029(18) 0.4999(6) 0.14869(17) 0.0243(15) Uani 1 1 d . U . . .
C7 C 0.34568(19) 0.3988(6) 0.14213(18) 0.0270(16) Uani 1 1 d . U . . .
C8 C 0.38558(18) 0.4357(6) 0.14313(17) 0.0246(15) Uani 1 1 d . U . . .
C9 C 0.41263(19) 0.3647(6) 0.15652(16) 0.0259(15) Uani 1 1 d . U . . .
H9 H 0.4062 0.2928 0.1667 0.031 Uiso 1 1 calc R U . . .
C10 C 0.44871(18) 0.3948(6) 0.15564(16) 0.0236(15) Uani 1 1 d . U . . .
C11 C 0.45738(18) 0.5041(6) 0.14383(16) 0.0241(15) Uani 1 1 d . U . . .
H11 H 0.4816 0.5285 0.1452 0.029 Uiso 1 1 calc R U . . .
C12 C 0.43185(18) 0.5795(6) 0.12996(17) 0.0233(15) Uani 1 1 d . U . . .
C13 C 0.39649(18) 0.5404(6) 0.12892(16) 0.0235(15) Uani 1 1 d . U . . .
C14 C 0.2300(2) 0.5732(8) 0.1952(2) 0.043(2) Uani 1 1 d . U . . .
C15 C 0.2175(3) 0.6887(9) 0.2109(3) 0.065(3) Uani 1 1 d . U . . .
H15A H 0.1975 0.6757 0.2273 0.097 Uiso 1 1 calc R U . . .
H15B H 0.2098 0.7392 0.1912 0.097 Uiso 1 1 calc R U . . .
H15C H 0.2373 0.7248 0.2240 0.097 Uiso 1 1 calc R U . . .
C16 C 0.2014(2) 0.5304(10) 0.1697(2) 0.068(3) Uani 1 1 d . U . . .
H16A H 0.1789 0.5206 0.1828 0.102 Uiso 1 1 calc R U . . .
H16B H 0.2087 0.4566 0.1594 0.102 Uiso 1 1 calc R U . . .
H16C H 0.1979 0.5862 0.1502 0.102 Uiso 1 1 calc R U . . .
C17 C 0.2354(2) 0.4885(8) 0.2265(2) 0.049(2) Uani 1 1 d . U . . .
H17A H 0.2132 0.4825 0.2404 0.074 Uiso 1 1 calc R U . . .
H17B H 0.2547 0.5160 0.2423 0.074 Uiso 1 1 calc R U . . .
H17C H 0.2417 0.4129 0.2169 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3390(2) 0.2994(6) 0.16883(19) 0.0337(18) Uani 1 1 d . U . . .
H18A H 0.3555 0.2362 0.1636 0.051 Uiso 1 1 calc R U . . .
H18B H 0.3143 0.2724 0.1663 0.051 Uiso 1 1 calc R U . . .
H18C H 0.3430 0.3264 0.1936 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3384(2) 0.3507(7) 0.10355(19) 0.0340(18) Uani 1 1 d . U . . .
H19A H 0.3545 0.2858 0.0989 0.051 Uiso 1 1 calc R U . . .
H19B H 0.3427 0.4110 0.0857 0.051 Uiso 1 1 calc R U . . .
H19C H 0.3135 0.3249 0.1018 0.051 Uiso 1 1 calc R U . . .
C20 C 0.47854(19) 0.3141(6) 0.16855(18) 0.0282(16) Uani 1 1 d . U . . .
C21 C 0.4968(2) 0.3689(8) 0.2010(2) 0.054(3) Uani 1 1 d . U . . .
H21A H 0.5174 0.3223 0.2083 0.081 Uiso 1 1 calc R U . . .
H21B H 0.4798 0.3736 0.2211 0.081 Uiso 1 1 calc R U . . .
H21C H 0.5049 0.4463 0.1947 0.081 Uiso 1 1 calc R U . . .
C22 C 0.5059(2) 0.2992(7) 0.1382(2) 0.043(2) Uani 1 1 d . U . . .
H22A H 0.5260 0.2530 0.1469 0.065 Uiso 1 1 calc R U . . .
H22B H 0.5145 0.3746 0.1305 0.065 Uiso 1 1 calc R U . . .
H22C H 0.4945 0.2603 0.1177 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4646(3) 0.1956(8) 0.1781(3) 0.061(3) Uani 1 1 d . U . . .
H23A H 0.4846 0.1467 0.1856 0.091 Uiso 1 1 calc R U . . .
H23B H 0.4528 0.1617 0.1570 0.091 Uiso 1 1 calc R U . . .
H23C H 0.4474 0.2019 0.1979 0.091 Uiso 1 1 calc R U . . .
C24 C 0.2904(2) 0.9484(7) 0.13719(19) 0.0329(17) Uani 1 1 d . U . . .
H24 H 0.2646 0.9264 0.1385 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2932(2) 1.0598(7) 0.1166(2) 0.0388(19) Uani 1 1 d . U . . .
H25A H 0.2793 1.1192 0.1288 0.058 Uiso 1 1 calc R U . . .
H25B H 0.2839 1.0489 0.0920 0.058 Uiso 1 1 calc R U . . .
H25C H 0.3183 1.0834 0.1154 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3048(2) 0.9623(7) 0.17572(19) 0.039(2) Uani 1 1 d . U . . .
H26A H 0.2906 1.0202 0.1884 0.059 Uiso 1 1 calc R U . . .
H26B H 0.3299 0.9867 0.1749 0.059 Uiso 1 1 calc R U . . .
H26C H 0.3031 0.8888 0.1885 0.059 Uiso 1 1 calc R U . . .
C27 C 0.2919(2) 0.8261(7) 0.06831(19) 0.0338(17) Uani 1 1 d . U . . .
H27 H 0.2991 0.8963 0.0546 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2512(2) 0.8274(8) 0.0706(2) 0.051(2) Uani 1 1 d . U . . .
H28A H 0.2376 0.7689 0.0591 0.061 Uiso 1 1 calc R U . . .
H28B H 0.2394 0.8866 0.0835 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3042(2) 0.7228(7) 0.04620(19) 0.0365(19) Uani 1 1 d . U . . .
H29A H 0.2922 0.7237 0.0226 0.055 Uiso 1 1 calc R U . . .
H29B H 0.2981 0.6519 0.0590 0.055 Uiso 1 1 calc R U . . .
H29C H 0.3301 0.7266 0.0428 0.055 Uiso 1 1 calc R U . . .
C30 C 0.4810(2) 0.7713(7) 0.1396(2) 0.0355(18) Uani 1 1 d . U . . .
H30 H 0.5008 0.7138 0.1374 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4942(2) 0.8871(8) 0.1237(2) 0.054(2) Uani 1 1 d . U . . .
H31A H 0.5143 0.9159 0.1382 0.081 Uiso 1 1 calc R U . . .
H31B H 0.4746 0.9430 0.1242 0.081 Uiso 1 1 calc R U . . .
H31C H 0.5019 0.8755 0.0988 0.081 Uiso 1 1 calc R U . . .
C32 C 0.4722(2) 0.7858(9) 0.1790(2) 0.054(3) Uani 1 1 d . U . . .
H32A H 0.4937 0.8105 0.1921 0.081 Uiso 1 1 calc R U . . .
H32B H 0.4638 0.7126 0.1888 0.081 Uiso 1 1 calc R U . . .
H32C H 0.4535 0.8439 0.1816 0.081 Uiso 1 1 calc R U . . .
C33 C 0.46276(19) 0.6891(7) 0.06784(17) 0.0299(17) Uani 1 1 d . U . . .
H33 H 0.4662 0.7639 0.0551 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4989(2) 0.6309(7) 0.06993(19) 0.0371(19) Uani 1 1 d . U . . .
H34A H 0.5026 0.5599 0.0580 0.045 Uiso 1 1 calc R U . . .
H34B H 0.5178 0.6654 0.0832 0.045 Uiso 1 1 calc R U . . .
C35 C 0.4370(2) 0.6175(7) 0.04519(18) 0.0368(19) Uani 1 1 d . U . . .
H35A H 0.4469 0.6071 0.0210 0.055 Uiso 1 1 calc R U . . .
H35B H 0.4139 0.6569 0.0435 0.055 Uiso 1 1 calc R U . . .
H35C H 0.4337 0.5424 0.0566 0.055 Uiso 1 1 calc R U . . .
Mo2 Mo 0.36861(4) 0.51455(7) 0.36682(2) 0.0214(3) Uani 0.833(3) 1 d D U P A 1
Cl4 Cl 0.43111(6) 0.5679(2) 0.36791(7) 0.0247(5) Uani 0.833(3) 1 d D U P A 1
Cl5 Cl 0.38360(9) 0.3212(2) 0.35217(7) 0.0375(7) Uani 0.833(3) 1 d D U P A 1
Cl6 Cl 0.30741(6) 0.4590(2) 0.36485(6) 0.0394(6) Uani 0.833(3) 1 d D U P A 1
Mo2B Mo 0.3522(3) 0.5244(7) 0.3724(2) 0.0214(3) Uani 0.094(3) 1 d D U P A 2
Cl4B Cl 0.4175(5) 0.560(2) 0.3695(7) 0.0247(5) Uani 0.094(3) 1 d D U P A 2
Cl5B Cl 0.3634(7) 0.3301(14) 0.3551(7) 0.0375(7) Uani 0.094(3) 1 d D U P A 2
Cl6B Cl 0.2907(4) 0.530(2) 0.3643(6) 0.0394(6) Uani 0.094(3) 1 d D U P A 2
Mo2C Mo 0.3390(2) 0.4236(7) 0.3482(2) 0.0214(3) Uani 0.0720(12) 1 d D U P A 3
Cl4C Cl 0.3978(5) 0.332(3) 0.3513(10) 0.0247(5) Uani 0.0720(12) 1 d D U P A 3
Cl5C Cl 0.3151(6) 0.2732(17) 0.3836(6) 0.037(6) Uani 0.0720(12) 1 d D U P A 3
Cl6C Cl 0.2873(5) 0.5386(19) 0.3491(8) 0.0394(6) Uani 0.0720(12) 1 d D U P A 3
S2 S 0.35748(4) 0.71885(15) 0.38533(4) 0.0209(4) Uani 1 1 d . U . . .
P3 P 0.36898(5) 0.51373(15) 0.43616(4) 0.0225(4) Uani 1 1 d . U . . .
P4 P 0.36408(5) 0.61964(17) 0.30694(5) 0.0287(4) Uani 1 1 d . U . . .
C36 C 0.38580(17) 0.7419(6) 0.42318(17) 0.0192(14) Uani 1 1 d . U . . .
C37 C 0.39055(17) 0.6491(6) 0.44704(16) 0.0193(14) Uani 1 1 d . U . . .
C38 C 0.41108(17) 0.6689(6) 0.47837(17) 0.0231(14) Uani 1 1 d . U . . .
H38 H 0.4145 0.6078 0.4950 0.028 Uiso 1 1 calc R U . . .
C39 C 0.42662(17) 0.7753(6) 0.48574(16) 0.0219(14) Uani 1 1 d . U . . .
C40 C 0.42178(17) 0.8626(6) 0.46015(16) 0.0216(14) Uani 1 1 d . U . . .
H40 H 0.4329 0.9346 0.4644 0.026 Uiso 1 1 calc R U . . .
C41 C 0.40135(17) 0.8489(5) 0.42870(16) 0.0186(13) Uani 1 1 d . U . . .
C42 C 0.39334(16) 0.9510(5) 0.40308(16) 0.0181(13) Uani 1 1 d . U . . .
C43 C 0.39332(16) 0.9114(5) 0.36303(17) 0.0186(13) Uani 1 1 d . U . . .
C44 C 0.40572(17) 0.9822(6) 0.33583(17) 0.0213(14) Uani 1 1 d . U . . .
H44 H 0.4156 1.0546 0.3421 0.026 Uiso 1 1 calc R U . . .
C45 C 0.40414(17) 0.9508(6) 0.29914(17) 0.0211(14) Uani 1 1 d . U . . .
C46 C 0.39126(17) 0.8414(6) 0.29041(17) 0.0228(15) Uani 1 1 d . U . . .
H46 H 0.3909 0.8177 0.2659 0.027 Uiso 1 1 calc R U . . .
C47 C 0.37901(17) 0.7671(6) 0.31684(17) 0.0217(14) Uani 1 1 d . U . . .
C48 C 0.37921(16) 0.8053(6) 0.35260(16) 0.0179(13) Uani 1 1 d . U . . .
C49 C 0.44662(19) 0.7930(6) 0.52153(18) 0.0288(16) Uani 1 1 d . U . . .
C50 C 0.4220(2) 0.7633(8) 0.55273(19) 0.042(2) Uani 1 1 d . U . . .
H50A H 0.4345 0.7773 0.5756 0.063 Uiso 1 1 calc R U . . .
H50B H 0.4152 0.6822 0.5512 0.063 Uiso 1 1 calc R U . . .
H50C H 0.4005 0.8111 0.5515 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4787(2) 0.7138(8) 0.5237(2) 0.051(2) Uani 1 1 d . U . . .
H51A H 0.4889 0.7169 0.5481 0.077 Uiso 1 1 calc R U . . .
H51B H 0.4967 0.7381 0.5062 0.077 Uiso 1 1 calc R U . . .
H51C H 0.4711 0.6351 0.5184 0.077 Uiso 1 1 calc R U . . .
C52 C 0.4582(3) 0.9156(8) 0.5271(2) 0.056(3) Uani 1 1 d . U . . .
H52A H 0.4698 0.9231 0.5507 0.083 Uiso 1 1 calc R U . . .
H52B H 0.4372 0.9660 0.5261 0.083 Uiso 1 1 calc R U . . .
H52C H 0.4751 0.9374 0.5082 0.083 Uiso 1 1 calc R U . . .
C53 C 0.42006(18) 1.0493(6) 0.40882(17) 0.0228(15) Uani 1 1 d . U . . .
H53A H 0.4139 1.1132 0.3928 0.034 Uiso 1 1 calc R U . . .
H53B H 0.4443 1.0223 0.4034 0.034 Uiso 1 1 calc R U . . .
H53C H 0.4190 1.0752 0.4340 0.034 Uiso 1 1 calc R U . . .
C54 C 0.35570(18) 0.9958(6) 0.41219(17) 0.0241(15) Uani 1 1 d . U . . .
H54A H 0.3502 1.0626 0.3971 0.036 Uiso 1 1 calc R U . . .
H54B H 0.3549 1.0179 0.4377 0.036 Uiso 1 1 calc R U . . .
H54C H 0.3380 0.9353 0.4076 0.036 Uiso 1 1 calc R U . . .
C55 C 0.41654(19) 1.0302(6) 0.26898(17) 0.0270(16) Uani 1 1 d . U . . .
C56 C 0.3871(2) 1.0447(8) 0.2414(2) 0.057(3) Uani 1 1 d . U . . .
H56A H 0.3963 1.0872 0.2206 0.085 Uiso 1 1 calc R U . . .
H56B H 0.3672 1.0873 0.2521 0.085 Uiso 1 1 calc R U . . .
H56C H 0.3787 0.9691 0.2335 0.085 Uiso 1 1 calc R U . . .
C57 C 0.4486(3) 0.9730(9) 0.2513(3) 0.073(3) Uani 1 1 d . U . . .
H57A H 0.4569 1.0203 0.2311 0.109 Uiso 1 1 calc R U . . .
H57B H 0.4417 0.8971 0.2423 0.109 Uiso 1 1 calc R U . . .
H57C H 0.4680 0.9650 0.2690 0.109 Uiso 1 1 calc R U . . .
C58 C 0.4272(3) 1.1456(8) 0.2823(2) 0.076(4) Uani 1 1 d . U . . .
H58A H 0.4365 1.1912 0.2623 0.115 Uiso 1 1 calc R U . . .
H58B H 0.4457 1.1375 0.3010 0.115 Uiso 1 1 calc R U . . .
H58C H 0.4063 1.1843 0.2926 0.115 Uiso 1 1 calc R U . . .
C59 C 0.32651(18) 0.5219(6) 0.46124(18) 0.0259(15) Uani 1 1 d . U . . .
H59 H 0.3134 0.4485 0.4567 0.031 Uiso 1 1 calc R U . . .
C60 C 0.3328(2) 0.5306(7) 0.50238(18) 0.0355(18) Uani 1 1 d . U . . .
H60A H 0.3097 0.5328 0.5148 0.053 Uiso 1 1 calc R U . . .
H60B H 0.3462 0.6007 0.5078 0.053 Uiso 1 1 calc R U . . .
H60C H 0.3465 0.4637 0.5106 0.053 Uiso 1 1 calc R U . . .
C61 C 0.30241(19) 0.6179(6) 0.4489(2) 0.0330(17) Uani 1 1 d . U . . .
H61A H 0.2795 0.6127 0.4615 0.049 Uiso 1 1 calc R U . . .
H61B H 0.2983 0.6116 0.4229 0.049 Uiso 1 1 calc R U . . .
H61C H 0.3137 0.6918 0.4544 0.049 Uiso 1 1 calc R U . . .
C62 C 0.39450(19) 0.3982(6) 0.45847(17) 0.0272(16) Uani 1 1 d . U . . .
H62 H 0.3977 0.4197 0.4844 0.033 Uiso 1 1 calc R U . . .
C63 C 0.3724(2) 0.2879(6) 0.45700(19) 0.0321(17) Uani 1 1 d . U . . .
H63A H 0.3850 0.2270 0.4702 0.048 Uiso 1 1 calc R U . . .
H63B H 0.3690 0.2646 0.4318 0.048 Uiso 1 1 calc R U . . .
H63C H 0.3490 0.3014 0.4681 0.048 Uiso 1 1 calc R U . . .
C64 C 0.4310(2) 0.3820(7) 0.4425(2) 0.0377(19) Uani 1 1 d . U . . .
H64A H 0.4444 0.3259 0.4569 0.057 Uiso 1 1 calc R U . . .
H64B H 0.4438 0.4554 0.4425 0.057 Uiso 1 1 calc R U . . .
H64C H 0.4286 0.3540 0.4177 0.057 Uiso 1 1 calc R U . . .
C65 C 0.3179(2) 0.6384(7) 0.2878(2) 0.0392(19) Uani 1 1 d . U . . .
H65 H 0.3076 0.5601 0.2840 0.047 Uiso 1 1 calc R U . . .
C66 C 0.3179(2) 0.6984(8) 0.2519(2) 0.049(2) Uani 1 1 d . U . . .
H66A H 0.2934 0.7033 0.2426 0.074 Uiso 1 1 calc R U . . .
H66B H 0.3327 0.6551 0.2349 0.074 Uiso 1 1 calc R U . . .
H66C H 0.3278 0.7758 0.2548 0.074 Uiso 1 1 calc R U . . .
C67 C 0.2937(2) 0.7009(8) 0.3152(2) 0.053(2) Uani 1 1 d . U . . .
H67A H 0.2726 0.6537 0.3203 0.080 Uiso 1 1 calc R U . . .
H67B H 0.2861 0.7748 0.3052 0.080 Uiso 1 1 calc R U . . .
H67C H 0.3071 0.7140 0.3377 0.080 Uiso 1 1 calc DR U . . .
C68 C 0.3897(2) 0.5735(7) 0.2677(2) 0.046(2) Uani 1 1 d . U . . .
H68 H 0.3853 0.6304 0.2480 0.055 Uiso 1 1 calc R U . . .
C69 C 0.3754(3) 0.4564(8) 0.2546(2) 0.064(3) Uani 1 1 d . U . . .
H69A H 0.3886 0.4323 0.2331 0.096 Uiso 1 1 calc R U . . .
H69B H 0.3499 0.4635 0.2486 0.096 Uiso 1 1 calc R U . . .
H69C H 0.3785 0.3992 0.2737 0.096 Uiso 1 1 calc R U . . .
C70 C 0.4295(3) 0.5701(10) 0.2747(3) 0.072(3) Uani 1 1 d . U . . .
H70A H 0.4419 0.5466 0.2527 0.108 Uiso 1 1 calc R U . . .
H70B H 0.4347 0.5151 0.2940 0.108 Uiso 1 1 calc R U . . .
H70C H 0.4378 0.6465 0.2820 0.108 Uiso 1 1 calc R U . . .
C71 C 0.3302(3) 0.8735(8) 0.5204(2) 0.057(3) Uani 1 1 d . U . . .
H71A H 0.3372 0.9103 0.5432 0.086 Uiso 1 1 calc R U . . .
H71B H 0.3197 0.7981 0.5255 0.086 Uiso 1 1 calc R U . . .
H71C H 0.3513 0.8640 0.5051 0.086 Uiso 1 1 calc R U . . .
C72 C 0.3040(3) 0.9446(11) 0.5020(3) 0.080(3) Uani 1 1 d . U . . .
H72A H 0.2832 0.9554 0.5181 0.096 Uiso 1 1 calc R U . . .
H72B H 0.3147 1.0211 0.4977 0.096 Uiso 1 1 calc R U . . .
O2 O 0.29230(14) 0.9029(5) 0.47053(15) 0.0463(14) Uani 1 1 d . U . . .
C73 C 0.2677(3) 0.9634(11) 0.4505(3) 0.088(4) Uani 1 1 d . U . . .
H73A H 0.2468 0.9793 0.4660 0.105 Uiso 1 1 calc R U . . .
H73B H 0.2785 1.0382 0.4440 0.105 Uiso 1 1 calc R U . . .
C74 C 0.2558(3) 0.9119(13) 0.4195(3) 0.105(4) Uani 1 1 d . U . . .
H74A H 0.2384 0.9622 0.4074 0.157 Uiso 1 1 calc R U . . .
H74B H 0.2760 0.8979 0.4034 0.157 Uiso 1 1 calc R U . . .
H74C H 0.2443 0.8388 0.4254 0.157 Uiso 1 1 calc R U . . .


_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 Cl3 2.358(2) . ?
Mo1 Cl2 2.394(2) . ?
Mo1 Cl1 2.4354(18) . ?
Mo1 S1 2.4732(18) . ?
Mo1 P2 2.542(2) . ?
Mo1 P1 2.563(2) . ?
S1 C13 1.776(7) . ?
S1 C1 1.778(7) . ?
P1 C12 1.815(7) . ?
P1 C30 1.833(7) . ?
P1 C33 1.866(7) . ?
P2 C2 1.828(7) . ?
P2 C24 1.853(7) . ?
P2 C27 1.864(7) . ?
C1 C2 1.393(10) . ?
C1 C6 1.397(9) . ?
C2 C3 1.390(9) . ?
C3 C4 1.382(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(11) . ?
C4 C14 1.547(10) . ?
C5 C6 1.411(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.532(10) . ?
C7 C18 1.545(9) . ?
C7 C8 1.553(9) . ?
C7 C19 1.559(9) . ?
C8 C13 1.390(9) . ?
C8 C9 1.396(10) . ?
C9 C10 1.394(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(9) . ?
C10 C20 1.534(10) . ?
C11 C12 1.394(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(9) . ?
C14 C16 1.510(11) . ?
C14 C17 1.536(12) . ?
C14 C15 1.539(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 1.518(10) . ?
C20 C21 1.521(10) . ?
C20 C22 1.534(10) . ?
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 1.510(11) . ?
C24 C26 1.532(10) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.524(11) . ?
C27 C29 1.527(10) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9500 . ?
C28 H28B 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.507(11) . ?
C30 C31 1.554(11) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.512(10) . ?
C33 C35 1.523(10) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9500 . ?
C34 H34B 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Mo2 Cl6 2.378(3) . ?
Mo2 Cl5 2.385(3) . ?
Mo2 Cl4 2.418(2) . ?
Mo2 S2 2.513(2) . ?
Mo2 P4 2.540(2) . ?
Mo2 P3 2.5703(18) . ?
Mo2B Cl6B 2.316(14) . ?
Mo2B S2 2.325(8) . ?
Mo2B Cl5B 2.390(15) . ?
Mo2B P3 2.446(8) . ?
Mo2B Cl4B 2.481(15) . ?
Mo2B P4 2.707(9) . ?
Mo2C Cl6C 2.354(15) . ?
Mo2C Cl5C 2.366(15) . ?
Mo2C Cl4C 2.444(16) . ?
Mo2C P4 2.907(8) . ?
S2 C36 1.774(6) . ?
S2 C48 1.777(6) . ?
P3 C37 1.817(7) . ?
P3 C62 1.844(7) . ?
P3 C59 1.846(7) . ?
P4 C68 1.826(8) . ?
P4 C47 1.844(7) . ?
P4 C65 1.876(8) . ?
C36 C41 1.390(9) . ?
C36 C37 1.407(9) . ?
C37 C38 1.408(9) . ?
C38 C39 1.396(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(9) . ?
C39 C49 1.534(9) . ?
C40 C41 1.400(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.551(9) . ?
C42 C53 1.534(9) . ?
C42 C54 1.540(9) . ?
C42 C43 1.555(8) . ?
C43 C44 1.384(9) . ?
C43 C48 1.398(9) . ?
C44 C45 1.410(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(9) . ?
C45 C55 1.525(9) . ?
C46 C47 1.387(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.399(8) . ?
C49 C52 1.507(11) . ?
C49 C51 1.514(11) . ?
C49 C50 1.521(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C58 1.487(11) . ?
C55 C56 1.509(10) . ?
C55 C57 1.523(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.506(10) . ?
C59 C60 1.545(9) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.502(10) . ?
C62 C63 1.529(10) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.504(10) . ?
C65 C67 1.545(12) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.509(13) . ?
C68 C69 1.544(11) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.452(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 O2 1.335(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O2 C73 1.373(11) . ?
C73 C74 1.371(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 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
Cl3 Mo1 Cl2 91.04(8) . . ?
Cl3 Mo1 Cl1 178.21(8) . . ?
Cl2 Mo1 Cl1 90.64(7) . . ?
Cl3 Mo1 S1 94.19(7) . . ?
Cl2 Mo1 S1 174.09(7) . . ?
Cl1 Mo1 S1 84.18(6) . . ?
Cl3 Mo1 P2 92.95(7) . . ?
Cl2 Mo1 P2 100.96(7) . . ?
Cl1 Mo1 P2 87.37(6) . . ?
S1 Mo1 P2 76.04(6) . . ?
Cl3 Mo1 P1 92.39(7) . . ?
Cl2 Mo1 P1 105.58(7) . . ?
Cl1 Mo1 P1 86.54(6) . . ?
S1 Mo1 P1 76.99(6) . . ?
P2 Mo1 P1 152.81(7) . . ?
C13 S1 C1 100.7(3) . . ?
C13 S1 Mo1 106.6(2) . . ?
C1 S1 Mo1 105.6(2) . . ?
C12 P1 C30 106.0(3) . . ?
C12 P1 C33 102.9(3) . . ?
C30 P1 C33 103.5(3) . . ?
C12 P1 Mo1 103.8(2) . . ?
C30 P1 Mo1 121.7(3) . . ?
C33 P1 Mo1 116.9(2) . . ?
C2 P2 C24 106.9(3) . . ?
C2 P2 C27 104.1(3) . . ?
C24 P2 C27 103.8(3) . . ?
C2 P2 Mo1 102.8(2) . . ?
C24 P2 Mo1 121.0(2) . . ?
C27 P2 Mo1 116.7(2) . . ?
C2 C1 C6 122.9(6) . . ?
C2 C1 S1 117.4(5) . . ?
C6 C1 S1 119.7(5) . . ?
C3 C2 C1 118.5(7) . . ?
C3 C2 P2 122.8(6) . . ?
C1 C2 P2 118.6(5) . . ?
C4 C3 C2 121.4(7) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 C14 118.8(7) . . ?
C5 C4 C14 122.9(7) . . ?
C4 C5 C6 123.3(7) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C5 115.5(7) . . ?
C1 C6 C7 120.3(6) . . ?
C5 C6 C7 124.2(6) . . ?
C6 C7 C18 111.9(6) . . ?
C6 C7 C8 112.3(6) . . ?
C18 C7 C8 110.5(6) . . ?
C6 C7 C19 108.5(6) . . ?
C18 C7 C19 106.8(6) . . ?
C8 C7 C19 106.5(5) . . ?
C13 C8 C9 116.2(6) . . ?
C13 C8 C7 121.1(6) . . ?
C9 C8 C7 122.6(6) . . ?
C10 C9 C8 122.8(6) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C11 C10 C9 117.8(6) . . ?
C11 C10 C20 119.4(6) . . ?
C9 C10 C20 122.7(6) . . ?
C10 C11 C12 122.4(6) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 116.7(6) . . ?
C11 C12 P1 123.2(5) . . ?
C13 C12 P1 120.0(5) . . ?
C8 C13 C12 123.7(6) . . ?
C8 C13 S1 118.7(5) . . ?
C12 C13 S1 117.4(5) . . ?
C16 C14 C17 110.6(7) . . ?
C16 C14 C15 108.1(8) . . ?
C17 C14 C15 108.5(7) . . ?
C16 C14 C4 107.6(7) . . ?
C17 C14 C4 109.4(7) . . ?
C15 C14 C4 112.7(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C21 110.5(7) . . ?
C23 C20 C22 107.3(7) . . ?
C21 C20 C22 109.3(7) . . ?
C23 C20 C10 112.4(6) . . ?
C21 C20 C10 108.2(6) . . ?
C22 C20 C10 109.0(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 . . ?
C25 C24 C26 110.9(6) . . ?
C25 C24 P2 110.0(5) . . ?
C26 C24 P2 110.8(5) . . ?
C25 C24 H24 108.4 . . ?
C26 C24 H24 108.4 . . ?
P2 C24 H24 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 109.8(6) . . ?
C28 C27 P2 113.8(5) . . ?
C29 C27 P2 112.1(5) . . ?
C28 C27 H27 106.9 . . ?
C29 C27 H27 106.9 . . ?
P2 C27 H27 106.9 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 109.9(7) . . ?
C32 C30 P1 112.8(5) . . ?
C31 C30 P1 108.6(5) . . ?
C32 C30 H30 108.5 . . ?
C31 C30 H30 108.5 . . ?
P1 C30 H30 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 110.1(6) . . ?
C34 C33 P1 113.9(5) . . ?
C35 C33 P1 110.3(5) . . ?
C34 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
P1 C33 H33 107.4 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
H34A C34 H34B 120.0 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl6 Mo2 Cl5 87.87(10) . . ?
Cl6 Mo2 Cl4 178.79(10) . . ?
Cl5 Mo2 Cl4 91.07(10) . . ?
Cl6 Mo2 S2 96.08(8) . . ?
Cl5 Mo2 S2 175.26(8) . . ?
Cl4 Mo2 S2 85.01(7) . . ?
Cl6 Mo2 P4 92.54(8) . . ?
Cl5 Mo2 P4 105.73(9) . . ?
Cl4 Mo2 P4 87.19(8) . . ?
S2 Mo2 P4 76.78(6) . . ?
Cl6 Mo2 P3 91.74(8) . . ?
Cl5 Mo2 P3 102.95(8) . . ?
Cl4 Mo2 P3 89.06(8) . . ?
S2 Mo2 P3 74.38(6) . . ?
P4 Mo2 P3 151.13(7) . . ?
Cl6B Mo2B S2 94.8(7) . . ?
Cl6B Mo2B Cl5B 99.5(8) . . ?
S2 Mo2B Cl5B 164.6(7) . . ?
Cl6B Mo2B P3 112.1(7) . . ?
S2 Mo2B P3 80.2(2) . . ?
Cl5B Mo2B P3 99.6(7) . . ?
Cl6B Mo2B Cl4B 165.1(9) . . ?
S2 Mo2B Cl4B 76.2(7) . . ?
Cl5B Mo2B Cl4B 88.6(8) . . ?
P3 Mo2B Cl4B 78.6(7) . . ?
Cl6B Mo2B P4 92.3(6) . . ?
S2 Mo2B P4 76.8(2) . . ?
Cl5B Mo2B P4 96.8(7) . . ?
P3 Mo2B P4 147.6(4) . . ?
Cl4B Mo2B P4 74.2(7) . . ?
Cl6C Mo2C Cl5C 95.8(8) . . ?
Cl6C Mo2C Cl4C 170.5(11) . . ?
Cl5C Mo2C Cl4C 89.6(9) . . ?
Cl6C Mo2C P4 80.0(6) . . ?
Cl5C Mo2C P4 175.6(6) . . ?
Cl4C Mo2C P4 94.3(8) . . ?
C36 S2 C48 100.4(3) . . ?
C36 S2 Mo2B 111.1(3) . . ?
C48 S2 Mo2B 116.8(3) . . ?
C36 S2 Mo2 105.1(2) . . ?
C48 S2 Mo2 105.9(2) . . ?
C37 P3 C62 107.9(3) . . ?
C37 P3 C59 103.0(3) . . ?
C62 P3 C59 104.8(3) . . ?
C37 P3 Mo2B 106.4(3) . . ?
C62 P3 Mo2B 126.9(3) . . ?
C59 P3 Mo2B 105.5(4) . . ?
C37 P3 Mo2 102.7(2) . . ?
C62 P3 Mo2 116.8(2) . . ?
C59 P3 Mo2 120.2(2) . . ?
C68 P4 C47 105.9(4) . . ?
C68 P4 C65 102.7(4) . . ?
C47 P4 C65 104.1(3) . . ?
C68 P4 Mo2 121.4(3) . . ?
C47 P4 Mo2 104.9(2) . . ?
C65 P4 Mo2 116.3(2) . . ?
C68 P4 Mo2B 133.0(4) . . ?
C47 P4 Mo2B 104.8(3) . . ?
C65 P4 Mo2B 103.4(3) . . ?
C68 P4 Mo2C 111.1(3) . . ?
C47 P4 Mo2C 136.5(3) . . ?
C65 P4 Mo2C 89.5(3) . . ?
C41 C36 C37 123.0(6) . . ?
C41 C36 S2 120.0(5) . . ?
C37 C36 S2 117.0(5) . . ?
C36 C37 C38 117.4(6) . . ?
C36 C37 P3 118.2(5) . . ?
C38 C37 P3 124.4(5) . . ?
C39 C38 C37 122.1(6) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 117.4(6) . . ?
C38 C39 C49 119.3(6) . . ?
C40 C39 C49 123.3(6) . . ?
C41 C40 C39 123.3(6) . . ?
C41 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C36 C41 C40 116.8(6) . . ?
C36 C41 C42 121.2(5) . . ?
C40 C41 C42 121.7(6) . . ?
C53 C42 C54 108.2(5) . . ?
C53 C42 C41 111.4(5) . . ?
C54 C42 C41 107.4(5) . . ?
C53 C42 C43 110.6(5) . . ?
C54 C42 C43 108.3(5) . . ?
C41 C42 C43 110.9(5) . . ?
C44 C43 C48 116.9(6) . . ?
C44 C43 C42 121.3(6) . . ?
C48 C43 C42 121.7(6) . . ?
C43 C44 C45 122.4(6) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C46 C45 C44 118.2(6) . . ?
C46 C45 C55 119.2(6) . . ?
C44 C45 C55 122.6(6) . . ?
C47 C46 C45 121.3(6) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 118.1(6) . . ?
C46 C47 P4 122.8(5) . . ?
C48 C47 P4 119.1(5) . . ?
C43 C48 C47 123.0(6) . . ?
C43 C48 S2 119.1(5) . . ?
C47 C48 S2 117.8(5) . . ?
C52 C49 C51 110.1(7) . . ?
C52 C49 C50 106.6(7) . . ?
C51 C49 C50 107.5(7) . . ?
C52 C49 C39 112.6(6) . . ?
C51 C49 C39 110.3(6) . . ?
C50 C49 C39 109.5(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C42 C53 H53A 109.5 . . ?
C42 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C42 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C42 C54 H54A 109.5 . . ?
C42 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C42 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C55 C56 108.5(8) . . ?
C58 C55 C57 109.2(8) . . ?
C56 C55 C57 109.3(7) . . ?
C58 C55 C45 112.7(6) . . ?
C56 C55 C45 110.0(6) . . ?
C57 C55 C45 107.1(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C60 109.8(6) . . ?
C61 C59 P3 113.6(5) . . ?
C60 C59 P3 111.9(5) . . ?
C61 C59 H59 107.0 . . ?
C60 C59 H59 107.0 . . ?
P3 C59 H59 107.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C62 C63 111.8(6) . . ?
C64 C62 P3 112.6(5) . . ?
C63 C62 P3 108.6(5) . . ?
C64 C62 H62 107.9 . . ?
C63 C62 H62 107.9 . . ?
P3 C62 H62 107.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C67 111.5(7) . . ?
C66 C65 P4 112.5(6) . . ?
C67 C65 P4 110.3(5) . . ?
C66 C65 H65 107.4 . . ?
C67 C65 H65 107.4 . . ?
P4 C65 H65 107.4 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C68 C69 111.8(8) . . ?
C70 C68 P4 113.0(6) . . ?
C69 C68 P4 109.2(6) . . ?
C70 C68 H68 107.5 . . ?
C69 C68 H68 107.5 . . ?
P4 C68 H68 107.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O2 C72 C71 114.9(9) . . ?
O2 C72 H72A 108.6 . . ?
C71 C72 H72A 108.6 . . ?
O2 C72 H72B 108.6 . . ?
C71 C72 H72B 108.6 . . ?
H72A C72 H72B 107.5 . . ?
C72 O2 C73 120.0(9) . . ?
C74 C73 O2 116.3(11) . . ?
C74 C73 H73A 108.2 . . ?
O2 C73 H73A 108.2 . . ?
C74 C73 H73B 108.2 . . ?
O2 C73 H73B 108.2 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 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
C13 S1 C1 C2 145.1(5) . . . . ?
Mo1 S1 C1 C2 34.3(5) . . . . ?
C13 S1 C1 C6 -35.3(6) . . . . ?
Mo1 S1 C1 C6 -146.0(5) . . . . ?
C6 C1 C2 C3 -1.4(10) . . . . ?
S1 C1 C2 C3 178.3(5) . . . . ?
C6 C1 C2 P2 177.2(5) . . . . ?
S1 C1 C2 P2 -3.1(7) . . . . ?
C24 P2 C2 C3 22.0(7) . . . . ?
C27 P2 C2 C3 -87.5(6) . . . . ?
Mo1 P2 C2 C3 150.3(5) . . . . ?
C24 P2 C2 C1 -156.6(5) . . . . ?
C27 P2 C2 C1 93.9(6) . . . . ?
Mo1 P2 C2 C1 -28.2(6) . . . . ?
C1 C2 C3 C4 3.8(10) . . . . ?
P2 C2 C3 C4 -174.8(5) . . . . ?
C2 C3 C4 C5 -2.9(10) . . . . ?
C2 C3 C4 C14 -179.2(6) . . . . ?
C3 C4 C5 C6 -0.4(10) . . . . ?
C14 C4 C5 C6 175.8(6) . . . . ?
C2 C1 C6 C5 -1.6(9) . . . . ?
S1 C1 C6 C5 178.7(5) . . . . ?
C2 C1 C6 C7 175.9(6) . . . . ?
S1 C1 C6 C7 -3.8(8) . . . . ?
C4 C5 C6 C1 2.6(10) . . . . ?
C4 C5 C6 C7 -174.9(6) . . . . ?
C1 C6 C7 C18 168.6(6) . . . . ?
C5 C6 C7 C18 -14.1(9) . . . . ?
C1 C6 C7 C8 43.7(8) . . . . ?
C5 C6 C7 C8 -139.0(6) . . . . ?
C1 C6 C7 C19 -73.8(7) . . . . ?
C5 C6 C7 C19 103.5(7) . . . . ?
C6 C7 C8 C13 -37.7(8) . . . . ?
C18 C7 C8 C13 -163.4(6) . . . . ?
C19 C7 C8 C13 80.9(8) . . . . ?
C6 C7 C8 C9 145.6(6) . . . . ?
C18 C7 C8 C9 19.9(9) . . . . ?
C19 C7 C8 C9 -95.8(7) . . . . ?
C13 C8 C9 C10 -0.6(10) . . . . ?
C7 C8 C9 C10 176.3(6) . . . . ?
C8 C9 C10 C11 5.8(9) . . . . ?
C8 C9 C10 C20 -176.7(6) . . . . ?
C9 C10 C11 C12 -5.9(9) . . . . ?
C20 C10 C11 C12 176.5(6) . . . . ?
C10 C11 C12 C13 0.9(9) . . . . ?
C10 C11 C12 P1 -177.7(5) . . . . ?
C30 P1 C12 C11 -32.2(7) . . . . ?
C33 P1 C12 C11 76.2(6) . . . . ?
Mo1 P1 C12 C11 -161.6(5) . . . . ?
C30 P1 C12 C13 149.3(5) . . . . ?
C33 P1 C12 C13 -102.4(6) . . . . ?
Mo1 P1 C12 C13 19.9(6) . . . . ?
C9 C8 C13 C12 -4.9(10) . . . . ?
C7 C8 C13 C12 178.2(6) . . . . ?
C9 C8 C13 S1 169.5(5) . . . . ?
C7 C8 C13 S1 -7.4(8) . . . . ?
C11 C12 C13 C8 4.8(10) . . . . ?
P1 C12 C13 C8 -176.6(5) . . . . ?
C11 C12 C13 S1 -169.7(5) . . . . ?
P1 C12 C13 S1 8.9(7) . . . . ?
C1 S1 C13 C8 40.7(6) . . . . ?
Mo1 S1 C13 C8 150.7(5) . . . . ?
C1 S1 C13 C12 -144.5(5) . . . . ?
Mo1 S1 C13 C12 -34.5(6) . . . . ?
C3 C4 C14 C16 86.9(9) . . . . ?
C5 C4 C14 C16 -89.2(9) . . . . ?
C3 C4 C14 C17 -152.9(7) . . . . ?
C5 C4 C14 C17 30.9(10) . . . . ?
C3 C4 C14 C15 -32.2(10) . . . . ?
C5 C4 C14 C15 151.7(8) . . . . ?
C11 C10 C20 C23 -176.1(7) . . . . ?
C9 C10 C20 C23 6.4(9) . . . . ?
C11 C10 C20 C21 61.6(8) . . . . ?
C9 C10 C20 C21 -115.9(7) . . . . ?
C11 C10 C20 C22 -57.2(8) . . . . ?
C9 C10 C20 C22 125.3(7) . . . . ?
C2 P2 C24 C25 -169.4(5) . . . . ?
C27 P2 C24 C25 -59.7(6) . . . . ?
Mo1 P2 C24 C25 73.8(6) . . . . ?
C2 P2 C24 C26 67.7(6) . . . . ?
C27 P2 C24 C26 177.4(5) . . . . ?
Mo1 P2 C24 C26 -49.2(6) . . . . ?
C2 P2 C27 C28 66.2(6) . . . . ?
C24 P2 C27 C28 -45.5(7) . . . . ?
Mo1 P2 C27 C28 178.6(5) . . . . ?
C2 P2 C27 C29 -59.2(6) . . . . ?
C24 P2 C27 C29 -170.9(6) . . . . ?
Mo1 P2 C27 C29 53.2(6) . . . . ?
C12 P1 C30 C32 -63.5(7) . . . . ?
C33 P1 C30 C32 -171.5(6) . . . . ?
Mo1 P1 C30 C32 54.5(7) . . . . ?
C12 P1 C30 C31 174.4(6) . . . . ?
C33 P1 C30 C31 66.4(6) . . . . ?
Mo1 P1 C30 C31 -67.5(6) . . . . ?
C12 P1 C33 C34 -69.4(6) . . . . ?
C30 P1 C33 C34 40.9(6) . . . . ?
Mo1 P1 C33 C34 177.6(5) . . . . ?
C12 P1 C33 C35 55.0(6) . . . . ?
C30 P1 C33 C35 165.3(5) . . . . ?
Mo1 P1 C33 C35 -58.0(6) . . . . ?
C48 S2 C36 C41 35.8(6) . . . . ?
Mo2B S2 C36 C41 160.1(5) . . . . ?
Mo2 S2 C36 C41 145.6(5) . . . . ?
C48 S2 C36 C37 -145.9(5) . . . . ?
Mo2B S2 C36 C37 -21.7(6) . . . . ?
Mo2 S2 C36 C37 -36.1(5) . . . . ?
C41 C36 C37 C38 2.2(9) . . . . ?
S2 C36 C37 C38 -176.0(5) . . . . ?
C41 C36 C37 P3 -179.4(5) . . . . ?
S2 C36 C37 P3 2.4(7) . . . . ?
C62 P3 C37 C36 155.2(5) . . . . ?
C59 P3 C37 C36 -94.3(5) . . . . ?
Mo2B P3 C37 C36 16.4(6) . . . . ?
Mo2 P3 C37 C36 31.2(5) . . . . ?
C62 P3 C37 C38 -26.6(6) . . . . ?
C59 P3 C37 C38 84.0(6) . . . . ?
Mo2B P3 C37 C38 -165.3(6) . . . . ?
Mo2 P3 C37 C38 -150.5(5) . . . . ?
C36 C37 C38 C39 -0.6(9) . . . . ?
P3 C37 C38 C39 -178.9(5) . . . . ?
C37 C38 C39 C40 -1.5(9) . . . . ?
C37 C38 C39 C49 176.1(6) . . . . ?
C38 C39 C40 C41 2.3(9) . . . . ?
C49 C39 C40 C41 -175.2(6) . . . . ?
C37 C36 C41 C40 -1.5(9) . . . . ?
S2 C36 C41 C40 176.6(5) . . . . ?
C37 C36 C41 C42 -175.8(6) . . . . ?
S2 C36 C41 C42 2.3(8) . . . . ?
C39 C40 C41 C36 -0.8(9) . . . . ?
C39 C40 C41 C42 173.5(6) . . . . ?
C36 C41 C42 C53 -166.0(6) . . . . ?
C40 C41 C42 C53 20.0(8) . . . . ?
C36 C41 C42 C54 75.7(7) . . . . ?
C40 C41 C42 C54 -98.3(7) . . . . ?
C36 C41 C42 C43 -42.4(8) . . . . ?
C40 C41 C42 C43 143.6(6) . . . . ?
C53 C42 C43 C44 -21.0(8) . . . . ?
C54 C42 C43 C44 97.4(7) . . . . ?
C41 C42 C43 C44 -145.0(6) . . . . ?
C53 C42 C43 C48 162.3(6) . . . . ?
C54 C42 C43 C48 -79.4(7) . . . . ?
C41 C42 C43 C48 38.2(8) . . . . ?
C48 C43 C44 C45 0.5(9) . . . . ?
C42 C43 C44 C45 -176.4(6) . . . . ?
C43 C44 C45 C46 -3.4(10) . . . . ?
C43 C44 C45 C55 177.8(6) . . . . ?
C44 C45 C46 C47 2.5(10) . . . . ?
C55 C45 C46 C47 -178.7(6) . . . . ?
C45 C46 C47 C48 1.2(9) . . . . ?
C45 C46 C47 P4 -176.6(5) . . . . ?
C68 P4 C47 C46 29.5(7) . . . . ?
C65 P4 C47 C46 -78.3(6) . . . . ?
Mo2 P4 C47 C46 159.0(5) . . . . ?
Mo2B P4 C47 C46 173.5(6) . . . . ?
Mo2C P4 C47 C46 177.0(5) . . . . ?
C68 P4 C47 C48 -148.3(6) . . . . ?
C65 P4 C47 C48 103.9(5) . . . . ?
Mo2 P4 C47 C48 -18.8(5) . . . . ?
Mo2B P4 C47 C48 -4.4(6) . . . . ?
Mo2C P4 C47 C48 -0.8(7) . . . . ?
C44 C43 C48 C47 3.5(9) . . . . ?
C42 C43 C48 C47 -179.6(6) . . . . ?
C44 C43 C48 S2 -171.7(5) . . . . ?
C42 C43 C48 S2 5.2(8) . . . . ?
C46 C47 C48 C43 -4.4(10) . . . . ?
P4 C47 C48 C43 173.6(5) . . . . ?
C46 C47 C48 S2 170.8(5) . . . . ?
P4 C47 C48 S2 -11.2(7) . . . . ?
C36 S2 C48 C43 -39.4(6) . . . . ?
Mo2B S2 C48 C43 -159.7(5) . . . . ?
Mo2 S2 C48 C43 -148.6(5) . . . . ?
C36 S2 C48 C47 145.1(5) . . . . ?
Mo2B S2 C48 C47 24.9(6) . . . . ?
Mo2 S2 C48 C47 36.0(5) . . . . ?
C38 C39 C49 C52 -173.6(7) . . . . ?
C40 C39 C49 C52 3.8(10) . . . . ?
C38 C39 C49 C51 62.9(8) . . . . ?
C40 C39 C49 C51 -119.7(8) . . . . ?
C38 C39 C49 C50 -55.2(8) . . . . ?
C40 C39 C49 C50 122.2(7) . . . . ?
C46 C45 C55 C58 176.2(8) . . . . ?
C44 C45 C55 C58 -5.0(10) . . . . ?
C46 C45 C55 C56 55.0(9) . . . . ?
C44 C45 C55 C56 -126.2(7) . . . . ?
C46 C45 C55 C57 -63.7(9) . . . . ?
C44 C45 C55 C57 115.1(8) . . . . ?
C37 P3 C59 C61 63.1(6) . . . . ?
C62 P3 C59 C61 175.9(5) . . . . ?
Mo2B P3 C59 C61 -48.2(6) . . . . ?
Mo2 P3 C59 C61 -50.1(6) . . . . ?
C37 P3 C59 C60 -62.0(6) . . . . ?
C62 P3 C59 C60 50.8(6) . . . . ?
Mo2B P3 C59 C60 -173.3(5) . . . . ?
Mo2 P3 C59 C60 -175.2(4) . . . . ?
C37 P3 C62 C64 -68.4(6) . . . . ?
C59 P3 C62 C64 -177.7(5) . . . . ?
Mo2B P3 C62 C64 59.4(7) . . . . ?
Mo2 P3 C62 C64 46.5(6) . . . . ?
C37 P3 C62 C63 167.2(5) . . . . ?
C59 P3 C62 C63 57.9(5) . . . . ?
Mo2B P3 C62 C63 -65.0(6) . . . . ?
Mo2 P3 C62 C63 -77.9(5) . . . . ?
C68 P4 C65 C66 -43.4(7) . . . . ?
C47 P4 C65 C66 66.9(7) . . . . ?
Mo2 P4 C65 C66 -178.3(5) . . . . ?
Mo2B P4 C65 C66 176.1(6) . . . . ?
Mo2C P4 C65 C66 -154.9(6) . . . . ?
C68 P4 C65 C67 -168.5(6) . . . . ?
C47 P4 C65 C67 -58.3(6) . . . . ?
Mo2 P4 C65 C67 56.5(6) . . . . ?
Mo2B P4 C65 C67 50.9(6) . . . . ?
Mo2C P4 C65 C67 80.0(6) . . . . ?
C47 P4 C68 C70 62.1(7) . . . . ?
C65 P4 C68 C70 171.0(7) . . . . ?
Mo2 P4 C68 C70 -57.0(8) . . . . ?
Mo2B P4 C68 C70 -66.8(8) . . . . ?
Mo2C P4 C68 C70 -94.5(7) . . . . ?
C47 P4 C68 C69 -172.8(6) . . . . ?
C65 P4 C68 C69 -63.9(7) . . . . ?
Mo2 P4 C68 C69 68.2(7) . . . . ?
Mo2B P4 C68 C69 58.4(8) . . . . ?
Mo2C P4 C68 C69 30.6(7) . . . . ?
C71 C72 O2 C73 -179.4(10) . . . . ?
C72 O2 C73 C74 -176.8(11) . . . . ?

_refine_diff_density_max         1.530
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.125

