# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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. 
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data_mo_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2481402'
loop_
_audit_author_name
_audit_author_address
'Debangsu Sil'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2025-10-06 downloaded from the CCDC.
;
_audit_creation_date             2025-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 Cl Mo O2 P2'
_chemical_formula_sum            'C31 H29 Cl Mo O2 P2'
_chemical_formula_weight         626.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.314(4)
_cell_length_b                   17.847(6)
_cell_length_c                   14.475(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.533(10)
_cell_angle_gamma                90
_cell_volume                     2801.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9102
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1715 before and 0.1123 after correction.
The Ratio of minimum to maximum transmission is 0.6848.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            93474
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.958
_diffrn_reflns_theta_min         1.859
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5670
_reflns_number_total             6720
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0101P)²+7.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C27(H27A,H27B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.22224(2) 0.42393(2) 0.20273(2) 0.01469(6) Uani 1 1 d . . . . .
Cl1 Cl 0.41494(6) 0.47400(4) 0.32978(5) 0.02182(14) Uani 1 1 d . . . . .
P1 P 0.21475(6) 0.34046(4) 0.34682(5) 0.01452(14) Uani 1 1 d . . . . .
P2 P 0.36406(6) 0.31541(4) 0.19765(5) 0.01468(14) Uani 1 1 d . . . . .
O1 O 0.0171(2) 0.35623(13) 0.03469(16) 0.0359(6) Uani 1 1 d . . . . .
O2 O 0.2704(3) 0.48127(15) 0.01290(17) 0.0490(7) Uani 1 1 d . . . . .
C1 C 0.3682(2) 0.29760(15) 0.39142(19) 0.0176(5) Uani 1 1 d . . . . .
H1A H 0.429663 0.335990 0.416568 0.021 Uiso 1 1 calc R U . . .
H1B H 0.369347 0.262597 0.442921 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3974(3) 0.25651(15) 0.30748(19) 0.0185(5) Uani 1 1 d . . . . .
H2A H 0.348770 0.210984 0.293388 0.022 Uiso 1 1 calc R U . . .
H2B H 0.483806 0.242409 0.326193 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5161(2) 0.33448(16) 0.18286(19) 0.0189(6) Uani 1 1 d . . . . .
C4 C 0.5581(3) 0.40679(18) 0.1732(2) 0.0271(7) Uani 1 1 d . . . . .
H4 H 0.508635 0.447942 0.175579 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6740(3) 0.4172(2) 0.1600(2) 0.0400(9) Uani 1 1 d . . . . .
H5 H 0.702151 0.465419 0.154321 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7471(3) 0.3568(2) 0.1553(2) 0.0415(9) Uani 1 1 d . . . . .
H6 H 0.824198 0.364348 0.145853 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7065(3) 0.2846(2) 0.1645(2) 0.0362(8) Uani 1 1 d . . . . .
H7 H 0.756457 0.243708 0.161802 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5915(3) 0.27359(19) 0.1778(2) 0.0257(6) Uani 1 1 d . . . . .
H8 H 0.564075 0.225152 0.183434 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3042(2) 0.25164(15) 0.09628(19) 0.0164(5) Uani 1 1 d . . . . .
C10 C 0.2381(3) 0.18684(16) 0.1015(2) 0.0230(6) Uani 1 1 d . . . . .
H10 H 0.225689 0.172792 0.159910 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1903(3) 0.14275(17) 0.0197(2) 0.0305(7) Uani 1 1 d . . . . .
H11 H 0.146474 0.099386 0.023749 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2083(3) 0.16361(18) -0.0672(2) 0.0337(8) Uani 1 1 d . . . . .
H12 H 0.177446 0.133922 -0.121525 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2719(3) 0.22846(19) -0.0734(2) 0.0319(7) Uani 1 1 d . . . . .
H13 H 0.282705 0.242848 -0.132257 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3197(3) 0.27218(18) 0.0076(2) 0.0260(6) Uani 1 1 d . . . . .
H14 H 0.362687 0.315752 0.002823 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1857(3) 0.38520(15) 0.45163(19) 0.0172(5) Uani 1 1 d . . . . .
C16 C 0.2779(3) 0.42831(16) 0.51404(19) 0.0198(5) Uani 1 1 d . . . . .
H16 H 0.353798 0.434272 0.501981 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2559(3) 0.46228(17) 0.5942(2) 0.0251(6) Uani 1 1 d . . . . .
H17 H 0.317331 0.490735 0.635735 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1429(3) 0.45381(18) 0.6122(2) 0.0282(7) Uani 1 1 d . . . . .
H18 H 0.129188 0.475637 0.666573 0.034 Uiso 1 1 calc R U . . .
C19 C 0.0502(3) 0.41279(18) 0.5492(2) 0.0282(7) Uani 1 1 d . . . . .
H19 H -0.026269 0.408037 0.560680 0.034 Uiso 1 1 calc R U . . .
C20 C 0.0714(3) 0.37877(16) 0.4691(2) 0.0221(6) Uani 1 1 d . . . . .
H20 H 0.008767 0.351558 0.426840 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1166(2) 0.25728(15) 0.3292(2) 0.0178(5) Uani 1 1 d . . . . .
C22 C 0.0451(3) 0.23643(16) 0.2388(2) 0.0229(6) Uani 1 1 d . . . . .
H22 H 0.041624 0.267088 0.186112 0.028 Uiso 1 1 calc R U . . .
C23 C -0.0220(3) 0.16994(18) 0.2256(2) 0.0313(7) Uani 1 1 d . . . . .
H23 H -0.069071 0.156033 0.164224 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0188(3) 0.12465(17) 0.3036(3) 0.0309(7) Uani 1 1 d . . . . .
H24 H -0.064742 0.080662 0.294862 0.037 Uiso 1 1 calc R U . . .
C25 C 0.0521(3) 0.14449(17) 0.3940(2) 0.0307(7) Uani 1 1 d . . . . .
H25 H 0.054483 0.113846 0.446495 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1201(3) 0.21007(17) 0.4071(2) 0.0270(7) Uani 1 1 d . . . . .
H26 H 0.168727 0.222930 0.468450 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1806(3) 0.55190(16) 0.1870(2) 0.0305(7) Uani 1 1 d . . . . .
H27A H 0.249786 0.585543 0.211565 0.037 Uiso 1 1 calc R U . . .
H27B H 0.123190 0.568463 0.127090 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1298(3) 0.51883(16) 0.2551(2) 0.0270(7) Uani 1 1 d . . . . .
H28 H 0.158413 0.530552 0.320251 0.032 Uiso 1 1 calc R U . . .
C29 C 0.0339(3) 0.46728(18) 0.2201(2) 0.0300(7) Uani 1 1 d . . . . .
H29A H -0.029132 0.480820 0.161577 0.036 Uiso 1 1 calc R U . . .
H29B H 0.002205 0.442090 0.267501 0.036 Uiso 1 1 calc R U . . .
C30 C 0.0926(3) 0.37908(16) 0.0995(2) 0.0231(6) Uani 1 1 d . . . . .
C31 C 0.2588(3) 0.46303(17) 0.0858(2) 0.0287(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Cl1 2.5791(10) . ?
Mo1 P1 2.5840(9) . ?
Mo1 P2 2.5294(10) . ?
Mo1 C27 2.330(3) . ?
Mo1 C28 2.233(3) . ?
Mo1 C29 2.347(3) . ?
Mo1 C30 1.943(3) . ?
Mo1 C31 1.980(3) . ?
P1 C1 1.838(3) . ?
P1 C15 1.825(3) . ?
P1 C21 1.828(3) . ?
P2 C2 1.853(3) . ?
P2 C3 1.825(3) . ?
P2 C9 1.828(3) . ?
O1 C30 1.149(4) . ?
O2 C31 1.147(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.534(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.396(4) . ?
C3 C8 1.396(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(4) . ?
C9 C14 1.393(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(4) . ?
C15 C20 1.391(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(4) . ?
C21 C26 1.400(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.404(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.403(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

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
Cl1 Mo1 P1 80.76(3) . . ?
P2 Mo1 Cl1 82.62(3) . . ?
P2 Mo1 P1 75.45(3) . . ?
C27 Mo1 Cl1 80.58(9) . . ?
C27 Mo1 P1 126.29(8) . . ?
C27 Mo1 P2 149.31(9) . . ?
C27 Mo1 C29 61.51(12) . . ?
C28 Mo1 Cl1 82.98(9) . . ?
C28 Mo1 P1 92.14(9) . . ?
C28 Mo1 P2 162.31(8) . . ?
C28 Mo1 C27 35.77(11) . . ?
C28 Mo1 C29 35.56(11) . . ?
C29 Mo1 Cl1 114.73(9) . . ?
C29 Mo1 P1 82.19(8) . . ?
C29 Mo1 P2 149.13(8) . . ?
C30 Mo1 Cl1 172.19(9) . . ?
C30 Mo1 P1 101.09(9) . . ?
C30 Mo1 P2 90.48(9) . . ?
C30 Mo1 C27 103.96(12) . . ?
C30 Mo1 C28 104.45(12) . . ?
C30 Mo1 C29 73.07(12) . . ?
C30 Mo1 C31 77.48(13) . . ?
C31 Mo1 Cl1 98.49(10) . . ?
C31 Mo1 P1 162.92(10) . . ?
C31 Mo1 P2 87.51(10) . . ?
C31 Mo1 C27 69.91(12) . . ?
C31 Mo1 C28 104.75(13) . . ?
C31 Mo1 C29 113.10(13) . . ?
C1 P1 Mo1 106.18(9) . . ?
C15 P1 Mo1 118.28(9) . . ?
C15 P1 C1 105.41(12) . . ?
C15 P1 C21 103.02(12) . . ?
C21 P1 Mo1 120.91(9) . . ?
C21 P1 C1 100.77(13) . . ?
C2 P2 Mo1 112.68(9) . . ?
C3 P2 Mo1 119.18(10) . . ?
C3 P2 C2 103.75(13) . . ?
C3 P2 C9 99.67(12) . . ?
C9 P2 Mo1 114.02(9) . . ?
C9 P2 C2 105.90(13) . . ?
P1 C1 H1A 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 P1 108.40(18) . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P2 C2 H2A 109.3 . . ?
P2 C2 H2B 109.3 . . ?
C1 C2 P2 111.78(18) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 P2 122.9(2) . . ?
C4 C3 C8 118.9(3) . . ?
C8 C3 P2 118.1(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C10 C9 P2 123.8(2) . . ?
C10 C9 C14 118.7(3) . . ?
C14 C9 P2 117.4(2) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 P1 120.0(2) . . ?
C20 C15 P1 120.8(2) . . ?
C20 C15 C16 119.2(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P1 121.4(2) . . ?
C22 C21 C26 118.5(3) . . ?
C26 C21 P1 120.0(2) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
Mo1 C27 H27A 116.8 . . ?
Mo1 C27 H27B 116.8 . . ?
H27A C27 H27B 113.9 . . ?
C28 C27 Mo1 68.35(16) . . ?
C28 C27 H27A 116.8 . . ?
C28 C27 H27B 116.8 . . ?
Mo1 C28 H28 117.0 . . ?
C27 C28 Mo1 75.88(17) . . ?
C27 C28 H28 121.6 . . ?
C29 C28 Mo1 76.65(18) . . ?
C29 C28 C27 116.9(3) . . ?
C29 C28 H28 121.6 . . ?
Mo1 C29 H29A 116.9 . . ?
Mo1 C29 H29B 116.9 . . ?
C28 C29 Mo1 67.79(17) . . ?
C28 C29 H29A 116.9 . . ?
C28 C29 H29B 116.9 . . ?
H29A C29 H29B 113.9 . . ?
O1 C30 Mo1 175.6(3) . . ?
O2 C31 Mo1 173.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 P1 C1 C2 -55.54(19) . . . . ?
Mo1 P1 C15 C16 -73.1(2) . . . . ?
Mo1 P1 C15 C20 105.1(2) . . . . ?
Mo1 P1 C21 C22 0.7(3) . . . . ?
Mo1 P1 C21 C26 175.7(2) . . . . ?
Mo1 P2 C2 C1 -18.2(2) . . . . ?
Mo1 P2 C3 C4 -0.6(3) . . . . ?
Mo1 P2 C3 C8 -178.40(18) . . . . ?
Mo1 P2 C9 C10 -94.0(2) . . . . ?
Mo1 P2 C9 C14 81.8(2) . . . . ?
Mo1 C27 C28 C29 -66.8(2) . . . . ?
P1 C1 C2 P2 47.4(2) . . . . ?
P1 C15 C16 C17 -179.8(2) . . . . ?
P1 C15 C20 C19 179.8(2) . . . . ?
P1 C21 C22 C23 175.2(2) . . . . ?
P1 C21 C26 C25 -176.0(2) . . . . ?
P2 C3 C4 C5 -178.6(2) . . . . ?
P2 C3 C8 C7 178.6(2) . . . . ?
P2 C9 C10 C11 176.9(2) . . . . ?
P2 C9 C14 C13 -177.0(2) . . . . ?
C1 P1 C15 C16 45.4(2) . . . . ?
C1 P1 C15 C20 -136.4(2) . . . . ?
C1 P1 C21 C22 -115.7(2) . . . . ?
C1 P1 C21 C26 59.3(3) . . . . ?
C2 P2 C3 C4 -126.9(2) . . . . ?
C2 P2 C3 C8 55.3(2) . . . . ?
C2 P2 C9 C10 30.4(3) . . . . ?
C2 P2 C9 C14 -153.7(2) . . . . ?
C3 P2 C2 C1 112.0(2) . . . . ?
C3 P2 C9 C10 137.8(2) . . . . ?
C3 P2 C9 C14 -46.3(2) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C3 C8 C7 0.7(4) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C3 -0.6(5) . . . . ?
C8 C3 C4 C5 -0.8(4) . . . . ?
C9 P2 C2 C1 -143.52(19) . . . . ?
C9 P2 C3 C4 124.0(2) . . . . ?
C9 P2 C3 C8 -53.8(2) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C9 C14 C13 -0.9(4) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C9 -0.2(5) . . . . ?
C14 C9 C10 C11 1.1(4) . . . . ?
C15 P1 C1 C2 178.19(18) . . . . ?
C15 P1 C21 C22 135.5(2) . . . . ?
C15 P1 C21 C26 -49.4(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C15 C20 C19 -2.0(4) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C20 C15 C16 C17 2.0(4) . . . . ?
C21 P1 C1 C2 71.3(2) . . . . ?
C21 P1 C15 C16 150.6(2) . . . . ?
C21 P1 C15 C20 -31.2(3) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C21 C26 C25 -0.9(4) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C21 0.7(5) . . . . ?
C26 C21 C22 C23 0.0(4) . . . . ?
C27 C28 C29 Mo1 66.3(2) . . . . ?

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

data_va-mo_2
_database_code_depnum_ccdc_archive 'CCDC 2481403'
loop_
_audit_author_name
_audit_author_address
'Debangsu Sil'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2025-10-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_va-mo_2             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.708 Why?
RESPONSE: Poorly diffracting crystal. Used only to authenticate atom-connectivity.
;
_vrf_PLAT911_va-mo_2             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1507 Report
RESPONSE: Poorly diffracting crystal. Used only to authenticate atom-connectivity.
;
# Added during the CSD deposition process: Tuesday 19 August 2025 12:26 PM
# end Validation Reply Form

_audit_creation_date             2025-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 Cl Mo O2 P2'
_chemical_formula_sum            'C32 H31 Cl Mo O2 P2'
_chemical_formula_weight         640.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.683(2)
_cell_length_b                   8.4960(10)
_cell_length_c                   20.119(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.388(4)
_cell_angle_gamma                90
_cell_volume                     2851.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9551
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.7213
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1776 before and 0.0909 after correction.
The Ratio of minimum to maximum transmission is 0.8937.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.708
_diffrn_reflns_Laue_measured_fraction_max 0.695
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38698
_diffrn_reflns_point_group_measured_fraction_full 0.708
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.708
_diffrn_measured_fraction_theta_max 0.695
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3623
_reflns_number_total             4562
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+0.8576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C17(H17A,H17B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.78618(2) 0.60997(3) 0.63373(2) 0.01083(11) Uani 1 1 d . . . . .
Cl3 Cl 0.71657(5) 0.42557(11) 0.71706(4) 0.01903(19) Uani 1 1 d . . . . .
P1 P 0.65330(5) 0.57977(10) 0.56916(4) 0.01177(18) Uani 1 1 d . . . . .
P2 P 0.81151(5) 0.35092(10) 0.56759(4) 0.01121(18) Uani 1 1 d . . . . .
O1 O 0.84882(18) 0.8708(3) 0.54032(14) 0.0236(6) Uani 1 1 d . . . . .
O2 O 0.7162(2) 0.9221(3) 0.69342(15) 0.0287(7) Uani 1 1 d . . . . .
C1 C 0.8526(2) 0.6814(5) 0.73160(19) 0.0244(8) Uani 1 1 d . . . . .
H1A H 0.875873 0.786007 0.733051 0.029 Uiso 1 1 calc R U . . .
H1B H 0.828185 0.649036 0.773026 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8955(2) 0.5650(5) 0.6961(2) 0.0236(8) Uani 1 1 d . . . . .
H2 H 0.902022 0.463292 0.712392 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9276(2) 0.6122(5) 0.6348(2) 0.0251(9) Uani 1 1 d . . . . .
H3A H 0.954376 0.531972 0.608733 0.030 Uiso 1 1 calc R U . . .
H3B H 0.953576 0.714292 0.633392 0.030 Uiso 1 1 calc R U . . .
C4 C 0.82517(19) 0.7675(4) 0.57285(17) 0.0164(7) Uani 1 1 d . . . . .
C5 C 0.6539(2) 0.6399(4) 0.48181(17) 0.0141(6) Uani 1 1 d . . . . .
C6 C 0.6864(2) 0.7864(4) 0.46532(18) 0.0197(7) Uani 1 1 d . . . . .
H6 H 0.705763 0.851725 0.498868 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6901(2) 0.8358(4) 0.39980(18) 0.0205(7) Uani 1 1 d . . . . .
H7 H 0.711505 0.933988 0.389769 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6624(2) 0.7402(5) 0.34951(18) 0.0226(8) Uani 1 1 d . . . . .
H8 H 0.666086 0.772723 0.305507 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6289(3) 0.5953(5) 0.3645(2) 0.0258(9) Uani 1 1 d . . . . .
H9 H 0.609650 0.531175 0.330516 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6241(2) 0.5453(4) 0.43009(18) 0.0189(7) Uani 1 1 d . . . . .
H10 H 0.600993 0.448501 0.439783 0.023 Uiso 1 1 calc R U . . .
C11 C 0.57274(19) 0.6985(4) 0.60549(17) 0.0147(6) Uani 1 1 d . . . . .
C12 C 0.5327(2) 0.8147(5) 0.57070(18) 0.0228(8) Uani 1 1 d . . . . .
H12 H 0.546271 0.835156 0.526772 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4719(3) 0.9022(5) 0.6009(2) 0.0305(10) Uani 1 1 d . . . . .
H13 H 0.444715 0.979212 0.576859 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4521(3) 0.8743(5) 0.6667(2) 0.0297(10) Uani 1 1 d . . . . .
H14 H 0.412386 0.933564 0.687065 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4919(2) 0.7574(6) 0.7021(2) 0.0305(9) Uani 1 1 d . . . . .
H15 H 0.478247 0.737377 0.746034 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5520(2) 0.6706(5) 0.67215(19) 0.0253(8) Uani 1 1 d . . . . .
H16 H 0.578874 0.593298 0.696288 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6048(2) 0.3849(4) 0.57053(19) 0.0165(7) Uani 1 1 d . . . . .
H17A H 0.591716 0.360638 0.616311 0.020 Uiso 1 1 calc R U . . .
H17B H 0.554547 0.392999 0.546216 0.020 Uiso 1 1 calc R U . . .
C18 C 0.6514(2) 0.2448(4) 0.54218(19) 0.0184(7) Uani 1 1 d . . . . .
C19 C 0.7308(2) 0.2058(4) 0.57721(17) 0.0149(6) Uani 1 1 d . . . . .
H19A H 0.749658 0.105335 0.560590 0.018 Uiso 1 1 calc R U . . .
H19B H 0.720366 0.193030 0.624280 0.018 Uiso 1 1 calc R U . . .
C20 C 0.89614(19) 0.2317(4) 0.59593(16) 0.0134(6) Uani 1 1 d . . . . .
C21 C 0.9623(2) 0.1980(4) 0.55670(17) 0.0167(7) Uani 1 1 d . . . . .
H21 H 0.965588 0.240226 0.514160 0.020 Uiso 1 1 calc R U . . .
C22 C 1.0234(2) 0.1018(4) 0.5804(2) 0.0209(8) Uani 1 1 d . . . . .
H22 H 1.066810 0.078374 0.553350 0.025 Uiso 1 1 calc R U . . .
C23 C 1.0201(2) 0.0407(4) 0.64421(18) 0.0194(7) Uani 1 1 d . . . . .
H23 H 1.061249 -0.023375 0.660021 0.023 Uiso 1 1 calc R U . . .
C24 C 0.9551(2) 0.0756(4) 0.68448(19) 0.0201(7) Uani 1 1 d . . . . .
H24 H 0.952754 0.035792 0.727488 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8935(2) 0.1701(4) 0.66023(17) 0.0182(7) Uani 1 1 d . . . . .
H25 H 0.849935 0.192642 0.687206 0.022 Uiso 1 1 calc R U . . .
C26 C 0.8245(2) 0.3651(4) 0.47777(16) 0.0135(6) Uani 1 1 d . . . . .
C27 C 0.8499(2) 0.5056(4) 0.44973(17) 0.0194(7) Uani 1 1 d . . . . .
H27 H 0.864867 0.588843 0.477171 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8534(3) 0.5234(5) 0.38093(18) 0.0253(8) Uani 1 1 d . . . . .
H28 H 0.871341 0.617516 0.362659 0.030 Uiso 1 1 calc R U . . .
C29 C 0.8301(3) 0.4010(5) 0.34001(19) 0.0251(9) Uani 1 1 d . . . . .
H29 H 0.829789 0.414268 0.294122 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8072(2) 0.2577(5) 0.36752(19) 0.0249(8) Uani 1 1 d . . . . .
H30 H 0.792839 0.174382 0.339919 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8058(2) 0.2388(5) 0.43587(18) 0.0210(7) Uani 1 1 d . . . . .
H31 H 0.792361 0.141697 0.453983 0.025 Uiso 1 1 calc R U . . .
C32 C 0.7403(2) 0.8047(4) 0.67325(17) 0.0185(7) Uani 1 1 d . . . . .
H18A H 0.621(3) 0.158(5) 0.545(2) 0.023(11) Uiso 1 1 d . . . . .
H18B H 0.660(2) 0.252(5) 0.490(2) 0.013(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Cl3 2.5767(9) . ?
Mo1 P1 2.5746(10) . ?
Mo1 P2 2.6079(9) . ?
Mo1 C1 2.333(4) . ?
Mo1 C2 2.240(4) . ?
Mo1 C3 2.360(4) . ?
Mo1 C4 1.930(4) . ?
Mo1 C32 1.991(4) . ?
P1 C5 1.830(3) . ?
P1 C11 1.836(3) . ?
P1 C17 1.844(3) . ?
P2 C19 1.838(3) . ?
P2 C20 1.826(3) . ?
P2 C26 1.825(3) . ?
O1 C4 1.165(4) . ?
O2 C32 1.150(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.417(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.407(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.399(5) . ?
C5 C10 1.403(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(5) . ?
C11 C16 1.407(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.400(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.534(5) . ?
C18 C19 1.532(5) . ?
C18 H18A 0.90(5) . ?
C18 H18B 1.06(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.391(4) . ?
C20 C25 1.397(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(5) . ?
C26 C31 1.398(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Mo1 P2 83.93(3) . . ?
P1 Mo1 Cl3 82.96(3) . . ?
P1 Mo1 P2 78.48(3) . . ?
C1 Mo1 Cl3 79.79(11) . . ?
C1 Mo1 P1 148.67(10) . . ?
C1 Mo1 P2 124.92(10) . . ?
C1 Mo1 C3 61.39(14) . . ?
C2 Mo1 Cl3 84.29(11) . . ?
C2 Mo1 P1 163.90(11) . . ?
C2 Mo1 P2 90.44(11) . . ?
C2 Mo1 C1 36.03(14) . . ?
C2 Mo1 C3 35.50(16) . . ?
C3 Mo1 Cl3 117.00(11) . . ?
C3 Mo1 P1 149.63(11) . . ?
C3 Mo1 P2 81.12(10) . . ?
C4 Mo1 Cl3 171.79(10) . . ?
C4 Mo1 P1 92.38(11) . . ?
C4 Mo1 P2 101.83(10) . . ?
C4 Mo1 C1 101.24(15) . . ?
C4 Mo1 C2 101.38(15) . . ?
C4 Mo1 C3 70.06(15) . . ?
C4 Mo1 C32 79.01(13) . . ?
C32 Mo1 Cl3 93.96(10) . . ?
C32 Mo1 P1 87.25(11) . . ?
C32 Mo1 P2 165.73(11) . . ?
C32 Mo1 C1 68.20(15) . . ?
C32 Mo1 C2 103.42(15) . . ?
C32 Mo1 C3 112.16(14) . . ?
C5 P1 Mo1 116.54(12) . . ?
C5 P1 C11 103.74(16) . . ?
C5 P1 C17 105.68(17) . . ?
C11 P1 Mo1 111.99(11) . . ?
C11 P1 C17 99.48(16) . . ?
C17 P1 Mo1 117.29(13) . . ?
C19 P2 Mo1 113.02(11) . . ?
C20 P2 Mo1 115.87(11) . . ?
C20 P2 C19 99.26(15) . . ?
C26 P2 Mo1 118.05(11) . . ?
C26 P2 C19 103.91(16) . . ?
C26 P2 C20 104.43(15) . . ?
Mo1 C1 H1A 116.8 . . ?
Mo1 C1 H1B 116.8 . . ?
H1A C1 H1B 113.8 . . ?
C2 C1 Mo1 68.4(2) . . ?
C2 C1 H1A 116.8 . . ?
C2 C1 H1B 116.8 . . ?
Mo1 C2 H2 116.7 . . ?
C1 C2 Mo1 75.6(2) . . ?
C1 C2 H2 122.0 . . ?
C3 C2 Mo1 76.9(2) . . ?
C3 C2 C1 116.1(4) . . ?
C3 C2 H2 122.0 . . ?
Mo1 C3 H3A 116.9 . . ?
Mo1 C3 H3B 116.9 . . ?
C2 C3 Mo1 67.6(2) . . ?
C2 C3 H3A 116.9 . . ?
C2 C3 H3B 116.9 . . ?
H3A C3 H3B 114.0 . . ?
O1 C4 Mo1 174.6(3) . . ?
C6 C5 P1 118.7(3) . . ?
C6 C5 C10 118.0(3) . . ?
C10 C5 P1 123.3(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.5(4) . . ?
C9 C10 H10 119.8 . . ?
C12 C11 P1 123.0(3) . . ?
C12 C11 C16 118.9(3) . . ?
C16 C11 P1 118.2(3) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
P1 C17 H17A 107.8 . . ?
P1 C17 H17B 107.8 . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 P1 117.9(3) . . ?
C18 C17 H17A 107.8 . . ?
C18 C17 H17B 107.8 . . ?
C17 C18 H18A 109(3) . . ?
C17 C18 H18B 114(2) . . ?
C19 C18 C17 115.8(3) . . ?
C19 C18 H18A 107(3) . . ?
C19 C18 H18B 110(2) . . ?
H18A C18 H18B 101(4) . . ?
P2 C19 H19A 108.3 . . ?
P2 C19 H19B 108.3 . . ?
C18 C19 P2 116.0(2) . . ?
C18 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 P2 123.5(3) . . ?
C21 C20 C25 118.6(3) . . ?
C25 C20 P2 117.9(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C27 C26 P2 119.8(3) . . ?
C27 C26 C31 118.8(3) . . ?
C31 C26 P2 121.3(3) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
O2 C32 Mo1 176.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 P1 C5 C6 -48.7(3) . . . . ?
Mo1 P1 C5 C10 130.5(3) . . . . ?
Mo1 P1 C11 C12 120.3(3) . . . . ?
Mo1 P1 C11 C16 -58.7(3) . . . . ?
Mo1 P1 C17 C18 -60.5(3) . . . . ?
Mo1 P2 C19 C18 71.5(3) . . . . ?
Mo1 P2 C20 C21 -118.2(3) . . . . ?
Mo1 P2 C20 C25 62.5(3) . . . . ?
Mo1 P2 C26 C27 23.6(3) . . . . ?
Mo1 P2 C26 C31 -153.5(3) . . . . ?
Mo1 C1 C2 C3 67.3(3) . . . . ?
P1 C5 C6 C7 178.3(3) . . . . ?
P1 C5 C10 C9 -177.6(3) . . . . ?
P1 C11 C12 C13 -179.7(3) . . . . ?
P1 C11 C16 C15 179.7(3) . . . . ?
P1 C17 C18 C19 61.4(4) . . . . ?
P2 C20 C21 C22 -177.7(3) . . . . ?
P2 C20 C25 C24 178.6(3) . . . . ?
P2 C26 C27 C28 -174.2(3) . . . . ?
P2 C26 C31 C30 172.5(3) . . . . ?
C1 C2 C3 Mo1 -66.5(3) . . . . ?
C5 P1 C11 C12 -6.2(4) . . . . ?
C5 P1 C11 C16 174.8(3) . . . . ?
C5 P1 C17 C18 71.3(3) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C5 C10 C9 1.6(5) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 C5 -0.8(6) . . . . ?
C10 C5 C6 C7 -0.9(5) . . . . ?
C11 P1 C5 C6 74.9(3) . . . . ?
C11 P1 C5 C10 -106.0(3) . . . . ?
C11 P1 C17 C18 178.6(3) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
C12 C11 C16 C15 0.6(6) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 C16 1.0(7) . . . . ?
C14 C15 C16 C11 -0.7(7) . . . . ?
C16 C11 C12 C13 -0.8(6) . . . . ?
C17 P1 C5 C6 179.0(3) . . . . ?
C17 P1 C5 C10 -1.8(3) . . . . ?
C17 P1 C11 C12 -115.0(3) . . . . ?
C17 P1 C11 C16 66.0(3) . . . . ?
C17 C18 C19 P2 -68.3(4) . . . . ?
C19 P2 C20 C21 120.5(3) . . . . ?
C19 P2 C20 C25 -58.8(3) . . . . ?
C19 P2 C26 C27 149.7(3) . . . . ?
C19 P2 C26 C31 -27.4(3) . . . . ?
C20 P2 C19 C18 -165.1(3) . . . . ?
C20 P2 C26 C27 -106.7(3) . . . . ?
C20 P2 C26 C31 76.2(3) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C21 C20 C25 C24 -0.7(5) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 C20 -0.4(6) . . . . ?
C25 C20 C21 C22 1.6(5) . . . . ?
C26 P2 C19 C18 -57.6(3) . . . . ?
C26 P2 C20 C21 13.4(3) . . . . ?
C26 P2 C20 C25 -165.8(3) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C27 C26 C31 C30 -4.6(6) . . . . ?
C27 C28 C29 C30 -3.3(6) . . . . ?
C28 C29 C30 C31 1.6(6) . . . . ?
C29 C30 C31 C26 2.4(6) . . . . ?
C31 C26 C27 C28 2.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
