# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound8b
_database_code_depnum_ccdc_archive 'CCDC 1536453'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H57 Mo2 O2 P1 Sn1'
_chemical_formula_sum            'C49 H57 Mo2 O2 P1 Sn1'
_chemical_formula_weight         1019.48

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.26510(10)
_cell_length_b                   22.5628(2)
_cell_length_c                   14.59250(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.5640(10)
_cell_angle_gamma                90
_cell_volume                     4353.65(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11952
_cell_measurement_theta_min      3.0342
_cell_measurement_theta_max      73.7103

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    9.806
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.85588
_exptl_absorpt_correction_T_max  1.00000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'Nova (Cu) X-ray Source'
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22458
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.615
_diffrn_reflns_theta_max         73.809
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8547
_reflns_number_gt                6907
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.0677P)²] 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         8547
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.112


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 0.03999(2) 0.10911(2) 0.68543(2) 0.01754(8) Uani 1 1 d . . . . .
Mo2 Mo -0.24025(2) -0.01349(2) 0.70374(2) 0.01683(8) Uani 1 1 d . . . . .
Sn1 Sn 0.13703(2) 0.20955(2) 0.62914(2) 0.01947(7) Uani 1 1 d . . . . .
P1 P -0.14186(6) 0.08106(4) 0.66939(6) 0.01828(18) Uani 1 1 d . . . . .
O1 O -0.0189(2) 0.11633(13) 0.47484(18) 0.0259(6) Uani 1 1 d . . . . .
O2 O -0.0616(2) 0.22023(14) 0.7660(2) 0.0332(7) Uani 1 1 d . . . . .
C1 C 0.0022(3) 0.11661(17) 0.5536(3) 0.0225(8) Uani 1 1 d . . . . .
C2 C -0.0239(3) 0.17960(18) 0.7346(2) 0.0231(8) Uani 1 1 d . . . . .
C3 C 0.1258(3) 0.01767(18) 0.6796(3) 0.0276(8) Uani 1 1 d . . . . .
H3 H 0.1138 -0.0086 0.6309 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1978(3) 0.06384(19) 0.6856(3) 0.0274(8) Uani 1 1 d . . . . .
H4 H 0.2411 0.0737 0.6409 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1929(3) 0.09284(19) 0.7719(3) 0.0260(8) Uani 1 1 d . . . . .
H5 H 0.2319 0.1249 0.7934 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1177(3) 0.0638(2) 0.8188(3) 0.0290(9) Uani 1 1 d . . . . .
H6 H 0.0996 0.0729 0.8774 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0751(3) 0.01882(18) 0.7614(3) 0.0276(8) Uani 1 1 d . . . . .
H7 H 0.0224 -0.0061 0.7749 0.033 Uiso 1 1 calc R U . . .
C8 C -0.1788(3) 0.02745(18) 0.5832(2) 0.0213(7) Uani 1 1 d . . . . .
C9 C -0.1280(3) -0.02889(18) 0.5959(2) 0.0216(7) Uani 1 1 d . . . . .
H9 H -0.0593 -0.0347 0.6111 0.026 Uiso 1 1 calc R U . . .
C10 C -0.2015(3) -0.07327(19) 0.5813(2) 0.0249(8) Uani 1 1 d . . . . .
H10 H -0.1899 -0.1138 0.5865 0.030 Uiso 1 1 calc R U . . .
C11 C -0.2967(3) -0.0462(2) 0.5571(2) 0.0262(8) Uani 1 1 d . . . . .
H11 H -0.3574 -0.0661 0.5437 0.031 Uiso 1 1 calc R U . . .
C12 C -0.2837(3) 0.01588(19) 0.5568(2) 0.0236(8) Uani 1 1 d . . . . .
H12 H -0.3337 0.0440 0.5422 0.028 Uiso 1 1 calc R U . . .
C13 C -0.2277(3) 0.14383(18) 0.6415(3) 0.0261(8) Uani 1 1 d . . . . .
H13A H -0.2025 0.1668 0.5928 0.039 Uiso 1 1 calc R U . . .
H13B H -0.2313 0.1683 0.6949 0.039 Uiso 1 1 calc R U . . .
H13C H -0.2939 0.1291 0.6222 0.039 Uiso 1 1 calc R U . . .
C14 C -0.2257(3) -0.08629(17) 0.8113(2) 0.0209(7) Uani 1 1 d . . . . .
C15 C -0.3276(3) -0.08591(18) 0.7728(2) 0.0210(7) Uani 1 1 d . . . . .
H15 H -0.3565 -0.1214 0.7517 0.025 Uiso 1 1 calc R U . . .
C16 C -0.3876(3) -0.03321(17) 0.7653(2) 0.0210(7) Uani 1 1 d . . . . .
C17 C -0.3464(3) 0.01899(18) 0.8094(2) 0.0209(7) Uani 1 1 d . . . . .
H17 H -0.3826 0.0543 0.8045 0.025 Uiso 1 1 calc R U . . .
C18 C -0.2511(3) 0.01761(17) 0.8606(2) 0.0196(7) Uani 1 1 d . . . . .
C19 C -0.1885(3) -0.03312(17) 0.8539(2) 0.0205(7) Uani 1 1 d . . . . .
H19 H -0.1215 -0.0315 0.8779 0.025 Uiso 1 1 calc R U . . .
C20 C -0.1640(3) -0.14356(18) 0.8257(3) 0.0243(8) Uani 1 1 d . . . . .
C21 C -0.1619(4) -0.1595(2) 0.9283(3) 0.0340(9) Uani 1 1 d . . . . .
H21A H -0.1295 -0.1283 0.9643 0.051 Uiso 1 1 calc R U . . .
H21B H -0.1250 -0.1958 0.9394 0.051 Uiso 1 1 calc R U . . .
H21C H -0.2299 -0.1645 0.9452 0.051 Uiso 1 1 calc R U . . .
C22 C -0.0545(3) -0.1355(2) 0.8004(3) 0.0312(9) Uani 1 1 d . . . . .
H22A H -0.0543 -0.1278 0.7357 0.047 Uiso 1 1 calc R U . . .
H22B H -0.0166 -0.1709 0.8155 0.047 Uiso 1 1 calc R U . . .
H22C H -0.0241 -0.1027 0.8343 0.047 Uiso 1 1 calc R U . . .
C23 C -0.2107(3) -0.19533(19) 0.7691(3) 0.0309(9) Uani 1 1 d . . . . .
H23A H -0.2747 -0.2056 0.7913 0.046 Uiso 1 1 calc R U . . .
H23B H -0.1662 -0.2289 0.7750 0.046 Uiso 1 1 calc R U . . .
H23C H -0.2206 -0.1839 0.7057 0.046 Uiso 1 1 calc R U . . .
C24 C -0.4990(3) -0.03336(19) 0.7269(3) 0.0253(8) Uani 1 1 d . . . . .
C25 C -0.5646(3) -0.0275(2) 0.8090(3) 0.0298(9) Uani 1 1 d . . . . .
H25A H -0.5484 0.0088 0.8410 0.045 Uiso 1 1 calc R U . . .
H25B H -0.5515 -0.0604 0.8500 0.045 Uiso 1 1 calc R U . . .
H25C H -0.6348 -0.0274 0.7870 0.045 Uiso 1 1 calc R U . . .
C26 C -0.5289(3) -0.0903(2) 0.6748(3) 0.0292(9) Uani 1 1 d . . . . .
H26A H -0.5987 -0.0881 0.6520 0.044 Uiso 1 1 calc R U . . .
H26B H -0.5192 -0.1236 0.7155 0.044 Uiso 1 1 calc R U . . .
H26C H -0.4876 -0.0950 0.6242 0.044 Uiso 1 1 calc R U . . .
C27 C -0.5223(3) 0.0187(2) 0.6618(3) 0.0363(10) Uani 1 1 d . . . . .
H27A H -0.4866 0.0137 0.6076 0.054 Uiso 1 1 calc R U . . .
H27B H -0.5012 0.0550 0.6920 0.054 Uiso 1 1 calc R U . . .
H27C H -0.5937 0.0202 0.6449 0.054 Uiso 1 1 calc R U . . .
C28 C -0.2191(3) 0.06890(18) 0.9265(2) 0.0224(8) Uani 1 1 d . . . . .
C29 C -0.2638(4) 0.1287(2) 0.8964(3) 0.0396(11) Uani 1 1 d . . . . .
H29A H -0.2402 0.1586 0.9396 0.059 Uiso 1 1 calc R U . . .
H29B H -0.3363 0.1266 0.8939 0.059 Uiso 1 1 calc R U . . .
H29C H -0.2433 0.1385 0.8366 0.059 Uiso 1 1 calc R U . . .
C30 C -0.1044(4) 0.0765(2) 0.9392(4) 0.0436(12) Uani 1 1 d . . . . .
H30A H -0.0784 0.0830 0.8804 0.065 Uiso 1 1 calc R U . . .
H30B H -0.0744 0.0413 0.9666 0.065 Uiso 1 1 calc R U . . .
H30C H -0.0882 0.1098 0.9784 0.065 Uiso 1 1 calc R U . . .
C31 C -0.2623(4) 0.0517(2) 1.0176(3) 0.0419(11) Uani 1 1 d . . . . .
H31A H -0.2347 0.0142 1.0381 0.063 Uiso 1 1 calc R U . . .
H31B H -0.3346 0.0487 1.0084 0.063 Uiso 1 1 calc R U . . .
H31C H -0.2445 0.0814 1.0631 0.063 Uiso 1 1 calc R U . . .
C32 C 0.1887(3) 0.26727(18) 0.7415(3) 0.0221(7) Uani 1 1 d . . . . .
C33 C 0.1800(3) 0.25417(19) 0.8333(3) 0.0238(8) Uani 1 1 d . . . . .
H33 H 0.1446 0.2206 0.8491 0.029 Uiso 1 1 calc R U . . .
C34 C 0.2239(3) 0.2910(2) 0.9022(3) 0.0274(9) Uani 1 1 d . . . . .
H34 H 0.2183 0.2814 0.9636 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2751(3) 0.3412(2) 0.8804(3) 0.0307(9) Uani 1 1 d . . . . .
H35 H 0.3029 0.3658 0.9268 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2853(3) 0.3552(2) 0.7896(3) 0.0324(9) Uani 1 1 d . . . . .
H36 H 0.3199 0.3893 0.7747 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2433(3) 0.31783(19) 0.7200(3) 0.0272(8) Uani 1 1 d . . . . .
H37 H 0.2518 0.3267 0.6588 0.033 Uiso 1 1 calc R U . . .
C38 C 0.2842(3) 0.19751(17) 0.5763(2) 0.0212(7) Uani 1 1 d . . . . .
C39 C 0.3050(3) 0.21311(18) 0.4866(3) 0.0272(8) Uani 1 1 d . . . . .
H39 H 0.2532 0.2263 0.4450 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4038(4) 0.2088(2) 0.4598(3) 0.0358(10) Uani 1 1 d . . . . .
H40 H 0.4167 0.2187 0.4000 0.043 Uiso 1 1 calc R U . . .
C41 C 0.4815(3) 0.1902(2) 0.5198(3) 0.0365(10) Uani 1 1 d . . . . .
H41 H 0.5465 0.1872 0.5006 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4635(3) 0.1760(2) 0.6089(3) 0.0344(10) Uani 1 1 d . . . . .
H42 H 0.5166 0.1645 0.6506 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3655(3) 0.17915(19) 0.6361(3) 0.0274(8) Uani 1 1 d . . . . .
H43 H 0.3537 0.1687 0.6960 0.033 Uiso 1 1 calc R U . . .
C44 C 0.0527(3) 0.26654(19) 0.5317(3) 0.0257(8) Uani 1 1 d . . . . .
C45 C 0.0346(3) 0.2520(2) 0.4384(3) 0.0288(9) Uani 1 1 d . . . . .
H45 H 0.0603 0.2167 0.4169 0.035 Uiso 1 1 calc R U . . .
C46 C -0.0204(4) 0.2888(2) 0.3778(3) 0.0353(10) Uani 1 1 d . . . . .
H46 H -0.0318 0.2782 0.3163 0.042 Uiso 1 1 calc R U . . .
C47 C -0.0587(3) 0.3418(2) 0.4087(3) 0.0397(11) Uani 1 1 d . . . . .
H47 H -0.0944 0.3671 0.3676 0.048 Uiso 1 1 calc R U . . .
C48 C -0.0435(4) 0.3569(2) 0.5005(3) 0.0396(11) Uani 1 1 d . . . . .
H48 H -0.0702 0.3920 0.5216 0.048 Uiso 1 1 calc R U . . .
C49 C 0.0119(3) 0.3192(2) 0.5615(3) 0.0309(9) Uani 1 1 d . . . . .
H49 H 0.0217 0.3296 0.6232 0.037 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 C1 1.956(4) . ?
Mo1 C2 1.964(4) . ?
Mo1 C4 2.329(4) . ?
Mo1 C5 2.331(4) . ?
Mo1 C7 2.348(4) . ?
Mo1 C6 2.361(4) . ?
Mo1 C3 2.361(4) . ?
Mo1 P1 2.4868(9) . ?
Mo1 Sn1 2.7631(4) . ?
Mo2 C8 2.200(3) . ?
Mo2 C16 2.259(3) . ?
Mo2 C14 2.269(4) . ?
Mo2 C12 2.275(4) . ?
Mo2 C9 2.277(3) . ?
Mo2 C19 2.287(3) . ?
Mo2 C15 2.284(4) . ?
Mo2 C17 2.290(4) . ?
Mo2 C10 2.329(4) . ?
Mo2 C11 2.330(4) . ?
Mo2 C18 2.410(3) . ?
Mo2 P1 2.5710(10) . ?
Sn1 C32 2.163(4) . ?
Sn1 C44 2.161(4) . ?
Sn1 C38 2.172(4) . ?
P1 C8 1.785(4) . ?
P1 C13 1.842(4) . ?
O1 C1 1.161(5) . ?
O2 C2 1.157(5) . ?
C3 C7 1.416(6) . ?
C3 C4 1.412(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.425(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.444(6) . ?
C8 C12 1.438(5) . ?
C9 C10 1.402(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.421(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.421(5) . ?
C14 C15 1.422(5) . ?
C14 C20 1.535(5) . ?
C15 C16 1.430(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.430(5) . ?
C16 C24 1.538(5) . ?
C17 C18 1.417(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.422(5) . ?
C18 C28 1.542(5) . ?
C19 H19 0.9300 . ?
C20 C23 1.532(6) . ?
C20 C22 1.538(6) . ?
C20 C21 1.538(5) . ?
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 . ?
C24 C27 1.527(6) . ?
C24 C26 1.529(6) . ?
C24 C25 1.541(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C30 1.527(6) . ?
C28 C29 1.524(6) . ?
C28 C31 1.539(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.386(5) . ?
C32 C37 1.400(6) . ?
C33 C34 1.395(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.401(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.395(6) . ?
C38 C39 1.403(5) . ?
C39 C40 1.401(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.364(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.392(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.390(6) . ?
C44 C45 1.403(5) . ?
C45 C46 1.379(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.387(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.382(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.396(6) . ?
C48 H48 0.9300 . ?
C49 H49 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
C1 Mo1 C2 101.82(15) . . ?
C1 Mo1 C4 101.47(15) . . ?
C2 Mo1 C4 140.20(15) . . ?
C1 Mo1 C5 133.60(14) . . ?
C2 Mo1 C5 108.17(15) . . ?
C4 Mo1 C5 35.60(14) . . ?
C1 Mo1 C7 124.39(16) . . ?
C2 Mo1 C7 127.26(15) . . ?
C4 Mo1 C7 58.29(14) . . ?
C5 Mo1 C7 58.43(15) . . ?
C1 Mo1 C6 155.32(16) . . ?
C2 Mo1 C6 102.85(15) . . ?
C4 Mo1 C6 58.37(14) . . ?
C5 Mo1 C6 35.07(14) . . ?
C7 Mo1 C6 34.74(15) . . ?
C1 Mo1 C3 97.27(15) . . ?
C2 Mo1 C3 160.72(15) . . ?
C4 Mo1 C3 35.03(15) . . ?
C5 Mo1 C3 58.72(15) . . ?
C7 Mo1 C3 34.99(15) . . ?
C6 Mo1 C3 58.08(15) . . ?
C1 Mo1 P1 76.05(11) . . ?
C2 Mo1 P1 78.30(11) . . ?
C4 Mo1 P1 138.90(11) . . ?
C5 Mo1 P1 143.76(10) . . ?
C7 Mo1 P1 88.75(10) . . ?
C6 Mo1 P1 108.91(11) . . ?
C3 Mo1 P1 103.94(10) . . ?
C1 Mo1 Sn1 74.08(11) . . ?
C2 Mo1 Sn1 70.67(11) . . ?
C4 Mo1 Sn1 85.41(11) . . ?
C5 Mo1 Sn1 83.35(10) . . ?
C7 Mo1 Sn1 140.55(10) . . ?
C6 Mo1 Sn1 114.63(11) . . ?
C3 Mo1 Sn1 117.95(10) . . ?
P1 Mo1 Sn1 130.70(2) . . ?
C8 Mo2 C16 141.98(14) . . ?
C8 Mo2 C14 147.19(14) . . ?
C16 Mo2 C14 67.11(13) . . ?
C8 Mo2 C12 37.44(14) . . ?
C16 Mo2 C12 105.65(14) . . ?
C14 Mo2 C12 149.78(14) . . ?
C8 Mo2 C9 37.58(14) . . ?
C16 Mo2 C9 151.46(14) . . ?
C14 Mo2 C9 110.07(14) . . ?
C12 Mo2 C9 61.55(14) . . ?
C8 Mo2 C19 138.19(14) . . ?
C16 Mo2 C19 77.54(13) . . ?
C14 Mo2 C19 36.35(14) . . ?
C12 Mo2 C19 173.76(14) . . ?
C9 Mo2 C19 118.00(13) . . ?
C8 Mo2 C15 152.47(14) . . ?
C16 Mo2 C15 36.69(14) . . ?
C14 Mo2 C15 36.39(13) . . ?
C12 Mo2 C15 121.68(13) . . ?
C9 Mo2 C15 125.35(14) . . ?
C19 Mo2 C15 64.06(13) . . ?
C8 Mo2 C17 133.69(14) . . ?
C16 Mo2 C17 36.63(14) . . ?
C14 Mo2 C17 77.80(13) . . ?
C12 Mo2 C17 114.74(14) . . ?
C9 Mo2 C17 170.07(14) . . ?
C19 Mo2 C17 64.56(13) . . ?
C15 Mo2 C17 64.58(14) . . ?
C8 Mo2 C10 60.74(14) . . ?
C16 Mo2 C10 116.21(14) . . ?
C14 Mo2 C10 95.73(14) . . ?
C12 Mo2 C10 60.00(15) . . ?
C9 Mo2 C10 35.42(14) . . ?
C19 Mo2 C10 123.74(14) . . ?
C15 Mo2 C10 94.32(14) . . ?
C17 Mo2 C10 152.53(14) . . ?
C8 Mo2 C11 60.73(14) . . ?
C16 Mo2 C11 94.47(13) . . ?
C14 Mo2 C11 114.15(15) . . ?
C12 Mo2 C11 35.68(15) . . ?
C9 Mo2 C11 59.80(13) . . ?
C19 Mo2 C11 150.29(15) . . ?
C15 Mo2 C11 92.38(14) . . ?
C17 Mo2 C11 123.39(14) . . ?
C10 Mo2 C11 35.51(14) . . ?
C8 Mo2 C18 133.73(14) . . ?
C16 Mo2 C18 63.95(13) . . ?
C14 Mo2 C18 64.01(13) . . ?
C12 Mo2 C18 141.36(14) . . ?
C9 Mo2 C18 142.42(13) . . ?
C19 Mo2 C18 35.13(13) . . ?
C15 Mo2 C18 73.63(13) . . ?
C17 Mo2 C18 34.97(13) . . ?
C10 Mo2 C18 158.63(14) . . ?
C11 Mo2 C18 157.78(13) . . ?
C8 Mo2 P1 43.07(10) . . ?
C16 Mo2 P1 135.20(10) . . ?
C14 Mo2 P1 135.96(10) . . ?
C12 Mo2 P1 70.67(10) . . ?
C9 Mo2 P1 67.79(10) . . ?
C19 Mo2 P1 103.25(10) . . ?
C15 Mo2 P1 164.38(9) . . ?
C17 Mo2 P1 102.39(10) . . ?
C10 Mo2 P1 100.63(10) . . ?
C11 Mo2 P1 102.41(11) . . ?
C18 Mo2 P1 90.75(9) . . ?
C32 Sn1 C44 104.87(15) . . ?
C32 Sn1 C38 96.02(14) . . ?
C44 Sn1 C38 105.86(15) . . ?
C32 Sn1 Mo1 113.30(10) . . ?
C44 Sn1 Mo1 117.04(11) . . ?
C38 Sn1 Mo1 117.13(10) . . ?
C8 P1 C13 103.58(19) . . ?
C8 P1 Mo1 116.67(12) . . ?
C13 P1 Mo1 113.75(13) . . ?
C8 P1 Mo2 57.30(12) . . ?
C13 P1 Mo2 111.52(13) . . ?
Mo1 P1 Mo2 134.15(4) . . ?
O1 C1 Mo1 174.6(3) . . ?
O2 C2 Mo1 177.9(4) . . ?
C7 C3 C4 107.4(4) . . ?
C7 C3 Mo1 72.0(2) . . ?
C4 C3 Mo1 71.3(2) . . ?
C7 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
Mo1 C3 H3 122.1 . . ?
C3 C4 C5 108.4(4) . . ?
C3 C4 Mo1 73.7(2) . . ?
C5 C4 Mo1 72.3(2) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Mo1 C4 H4 120.0 . . ?
C6 C5 C4 107.4(4) . . ?
C6 C5 Mo1 73.6(2) . . ?
C4 C5 Mo1 72.1(2) . . ?
C6 C5 H5 126.3 . . ?
C4 C5 H5 126.3 . . ?
Mo1 C5 H5 119.8 . . ?
C7 C6 C5 108.2(4) . . ?
C7 C6 Mo1 72.1(2) . . ?
C5 C6 Mo1 71.3(2) . . ?
C7 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
Mo1 C6 H6 122.3 . . ?
C6 C7 C3 108.7(4) . . ?
C6 C7 Mo1 73.1(2) . . ?
C3 C7 Mo1 73.0(2) . . ?
C6 C7 H7 125.7 . . ?
C3 C7 H7 125.7 . . ?
Mo1 C7 H7 120.0 . . ?
C9 C8 C12 107.8(3) . . ?
C9 C8 P1 114.0(3) . . ?
C12 C8 P1 121.2(3) . . ?
C9 C8 Mo2 74.1(2) . . ?
C12 C8 Mo2 74.1(2) . . ?
P1 C8 Mo2 79.62(13) . . ?
C10 C9 C8 107.3(3) . . ?
C10 C9 Mo2 74.3(2) . . ?
C8 C9 Mo2 68.31(19) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
Mo2 C9 H9 122.7 . . ?
C9 C10 C11 108.9(4) . . ?
C9 C10 Mo2 70.3(2) . . ?
C11 C10 Mo2 72.3(2) . . ?
C9 C10 H10 125.5 . . ?
C11 C10 H10 125.5 . . ?
Mo2 C10 H10 123.5 . . ?
C12 C11 C10 108.7(3) . . ?
C12 C11 Mo2 70.0(2) . . ?
C10 C11 Mo2 72.2(2) . . ?
C12 C11 H11 125.6 . . ?
C10 C11 H11 125.6 . . ?
Mo2 C11 H11 123.8 . . ?
C11 C12 C8 107.1(4) . . ?
C11 C12 Mo2 74.3(2) . . ?
C8 C12 Mo2 68.4(2) . . ?
C11 C12 H12 126.4 . . ?
C8 C12 H12 126.4 . . ?
Mo2 C12 H12 122.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.0(3) . . ?
C19 C14 C20 119.2(3) . . ?
C15 C14 C20 122.6(4) . . ?
C19 C14 Mo2 72.5(2) . . ?
C15 C14 Mo2 72.4(2) . . ?
C20 C14 Mo2 135.9(3) . . ?
C14 C15 C16 122.7(4) . . ?
C14 C15 Mo2 71.2(2) . . ?
C16 C15 Mo2 70.7(2) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
Mo2 C15 H15 132.9 . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C24 119.2(3) . . ?
C15 C16 C24 122.6(3) . . ?
C17 C16 Mo2 72.8(2) . . ?
C15 C16 Mo2 72.6(2) . . ?
C24 C16 Mo2 133.8(3) . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 Mo2 77.1(2) . . ?
C16 C17 Mo2 70.5(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
Mo2 C17 H17 124.3 . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 C28 120.1(3) . . ?
C19 C18 C28 120.9(3) . . ?
C17 C18 Mo2 67.9(2) . . ?
C19 C18 Mo2 67.71(19) . . ?
C28 C18 Mo2 140.9(2) . . ?
C14 C19 C18 121.7(3) . . ?
C14 C19 Mo2 71.2(2) . . ?
C18 C19 Mo2 77.2(2) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
Mo2 C19 H19 124.0 . . ?
C14 C20 C23 112.3(3) . . ?
C14 C20 C22 111.8(3) . . ?
C23 C20 C22 108.1(3) . . ?
C14 C20 C21 107.4(3) . . ?
C23 C20 C21 108.7(4) . . ?
C22 C20 C21 108.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C26 107.8(4) . . ?
C27 C24 C16 111.4(3) . . ?
C26 C24 C16 112.7(3) . . ?
C27 C24 C25 108.6(4) . . ?
C26 C24 C25 108.6(3) . . ?
C16 C24 C25 107.6(3) . . ?
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 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 107.3(4) . . ?
C30 C28 C18 112.4(3) . . ?
C29 C28 C18 113.7(3) . . ?
C30 C28 C31 111.1(4) . . ?
C29 C28 C31 108.0(4) . . ?
C18 C28 C31 104.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.4(4) . . ?
C33 C32 Sn1 124.0(3) . . ?
C37 C32 Sn1 117.3(3) . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C32 120.7(4) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
C43 C38 C39 117.3(4) . . ?
C43 C38 Sn1 119.1(3) . . ?
C39 C38 Sn1 123.3(3) . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 119.5(4) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C38 122.0(4) . . ?
C42 C43 H43 119.0 . . ?
C38 C43 H43 119.0 . . ?
C49 C44 C45 117.6(4) . . ?
C49 C44 Sn1 119.8(3) . . ?
C45 C44 Sn1 122.6(3) . . ?
C46 C45 C44 121.4(4) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 119.8(5) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 121.3(4) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?

_shelxl_version_number           2016/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: deithyl ether and petroleum ethar'
####################################################################### 
# 
# 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_compound4b
_database_code_depnum_ccdc_archive 'CCDC 1536452'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H55 Mo2 O2 P1 Sn1'
_chemical_formula_sum            'C48 H55 Mo2 O2 P1 Sn1'
_chemical_formula_weight         1005.46

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   10.8296(8)
_cell_length_b                   18.5024(12)
_cell_length_c                   24.3014(16)
_cell_angle_alpha                78.476(6)
_cell_angle_beta                 80.063(6)
_cell_angle_gamma                76.777(6)
_cell_volume                     4603.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4933
_cell_measurement_theta_min      2.8444
_cell_measurement_theta_max      69.9878

_exptl_crystal_description       neddle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_T_max  0.76

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            41823
_diffrn_reflns_av_unetI/netI     0.2949
_diffrn_reflns_av_R_equivalents  0.1646
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.853
_diffrn_reflns_theta_max         70.547
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             16732
_reflns_number_gt                6112
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.1328P)²] 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         16732
_refine_ls_number_parameters     473
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.0958
_refine_ls_wR_factor_ref         0.3114
_refine_ls_wR_factor_gt          0.2538
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.80648(14) 0.12127(9) 0.34068(6) 0.0194(3) Uani 1 1 d D . . . .
Mo2 Mo 0.64867(14) 0.15528(9) 0.52856(6) 0.0198(3) Uani 1 1 d . . . . .
Sn1 Sn 0.77372(11) 0.08534(8) 0.24061(5) 0.0223(3) Uani 1 1 d . . . . .
P1 P 0.6531(4) 0.1398(3) 0.4275(2) 0.0231(11) Uani 1 1 d D . . . .
O1 O 0.7172(14) -0.0334(8) 0.3708(6) 0.034(3) Uiso 1 1 d . . . . .
O2 O 0.5788(14) 0.2461(9) 0.2971(7) 0.038(4) Uiso 1 1 d . . . . .
C1 C 0.7460(17) 0.0293(11) 0.3596(8) 0.021(4) Uiso 1 1 d . . . . .
C2 C 0.6694(17) 0.1965(10) 0.3130(8) 0.019(4) Uiso 1 1 d . . . . .
C3 C 0.9984(17) 0.0810(11) 0.3787(8) 0.020(4) Uiso 1 1 d . . . . .
H3 H 1.0068 0.0431 0.4101 0.024 Uiso 1 1 calc R U . . .
C4 C 1.0180(18) 0.0708(11) 0.3210(8) 0.024(4) Uiso 1 1 d . . . . .
H4 H 1.0415 0.0249 0.3081 0.029 Uiso 1 1 calc R U . . .
C5 C 0.9962(18) 0.1410(11) 0.2877(9) 0.026(4) Uiso 1 1 d . . . . .
H5 H 1.0014 0.1496 0.2484 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9647(15) 0.1979(10) 0.3217(7) 0.014(3) Uiso 1 1 d . . . . .
H6 H 0.9482 0.2495 0.3087 0.017 Uiso 1 1 calc R U . . .
C7 C 0.963(2) 0.1620(13) 0.3795(10) 0.034(5) Uiso 1 1 d . . . . .
H7 H 0.9429 0.1854 0.4113 0.041 Uiso 1 1 calc R U . . .
C8 C 0.638(2) 0.0615(13) 0.4832(10) 0.038(5) Uiso 1 1 d D . . . .
C9 C 0.751(2) 0.0380(12) 0.5140(9) 0.030(5) Uiso 1 1 d . . . . .
H9 H 0.8359 0.0309 0.4976 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7046(17) 0.0279(11) 0.5753(8) 0.022(4) Uiso 1 1 d . . . . .
H10 H 0.7544 0.0111 0.6047 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5650(18) 0.0497(11) 0.5806(8) 0.026(4) Uiso 1 1 d . . . . .
H11 H 0.5092 0.0493 0.6143 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5306(18) 0.0711(11) 0.5262(8) 0.023(4) Uiso 1 1 d . . . . .
H12 H 0.4468 0.0896 0.5188 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5456(19) 0.2306(12) 0.5917(9) 0.029(5) Uiso 1 1 d . . . . .
C14 C 0.6687(19) 0.2022(12) 0.6048(9) 0.027(4) Uiso 1 1 d . . . . .
H14 H 0.6801 0.1802 0.6419 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7824(15) 0.2058(10) 0.5618(7) 0.014(3) Uiso 1 1 d . . . . .
C16 C 0.766(2) 0.2470(12) 0.5111(9) 0.033(5) Uiso 1 1 d . . . . .
H16 H 0.8376 0.2506 0.4842 0.040 Uiso 1 1 calc R U . . .
C17 C 0.640(2) 0.2870(13) 0.4955(10) 0.035(5) Uiso 1 1 d . . . . .
C18 C 0.531(2) 0.2764(12) 0.5331(9) 0.030(5) Uiso 1 1 d . . . . .
H18 H 0.4502 0.2970 0.5225 0.036 Uiso 1 1 calc R U . . .
C19 C 0.419(2) 0.2322(13) 0.6350(10) 0.036(5) Uiso 1 1 d . . . . .
C20 C 0.382(2) 0.3155(13) 0.6477(10) 0.037(5) Uiso 1 1 d . . . . .
H20A H 0.3776 0.3502 0.6127 0.056 Uiso 1 1 calc R U . . .
H20B H 0.4464 0.3240 0.6671 0.056 Uiso 1 1 calc R U . . .
H20C H 0.3009 0.3227 0.6711 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3072(18) 0.2155(11) 0.6130(8) 0.027(4) Uiso 1 1 d . . . . .
H21A H 0.3185 0.1622 0.6145 0.040 Uiso 1 1 calc R U . . .
H21B H 0.3035 0.2407 0.5745 0.040 Uiso 1 1 calc R U . . .
H21C H 0.2289 0.2332 0.6360 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4470(16) 0.1762(10) 0.6892(7) 0.015(3) Uiso 1 1 d . . . . .
H22A H 0.3705 0.1779 0.7159 0.023 Uiso 1 1 calc R U . . .
H22B H 0.5122 0.1894 0.7052 0.023 Uiso 1 1 calc R U . . .
H22C H 0.4759 0.1263 0.6802 0.023 Uiso 1 1 calc R U . . .
C23 C 0.9181(18) 0.1759(11) 0.5807(8) 0.024(4) Uiso 1 1 d . . . . .
C24 C 1.0048(19) 0.1376(12) 0.5365(9) 0.029(4) Uiso 1 1 d . . . . .
H24A H 1.0870 0.1512 0.5316 0.043 Uiso 1 1 calc R U . . .
H24B H 0.9694 0.1528 0.5014 0.043 Uiso 1 1 calc R U . . .
H24C H 1.0143 0.0841 0.5477 0.043 Uiso 1 1 calc R U . . .
C25 C 0.9714(18) 0.2481(11) 0.5858(8) 0.027(4) Uiso 1 1 d . . . . .
H25A H 1.0119 0.2378 0.6195 0.040 Uiso 1 1 calc R U . . .
H25B H 0.9018 0.2906 0.5876 0.040 Uiso 1 1 calc R U . . .
H25C H 1.0326 0.2590 0.5532 0.040 Uiso 1 1 calc R U . . .
C26 C 0.916(2) 0.1314(12) 0.6395(9) 0.031(5) Uiso 1 1 d . . . . .
H26A H 0.8636 0.0949 0.6440 0.047 Uiso 1 1 calc R U . . .
H26B H 0.8828 0.1647 0.6666 0.047 Uiso 1 1 calc R U . . .
H26C H 1.0021 0.1060 0.6456 0.047 Uiso 1 1 calc R U . . .
C27 C 0.6292(18) 0.3442(11) 0.4438(8) 0.023(4) Uiso 1 1 d . . . . .
C28 C 0.616(2) 0.4213(12) 0.4609(9) 0.033(5) Uiso 1 1 d . . . . .
H28A H 0.6483 0.4146 0.4965 0.049 Uiso 1 1 calc R U . . .
H28B H 0.5277 0.4460 0.4647 0.049 Uiso 1 1 calc R U . . .
H28C H 0.6645 0.4515 0.4324 0.049 Uiso 1 1 calc R U . . .
C29 C 0.739(2) 0.3355(13) 0.3953(9) 0.034(5) Uiso 1 1 d . . . . .
H29A H 0.8130 0.3471 0.4054 0.051 Uiso 1 1 calc R U . . .
H29B H 0.7140 0.3692 0.3618 0.051 Uiso 1 1 calc R U . . .
H29C H 0.7580 0.2846 0.3883 0.051 Uiso 1 1 calc R U . . .
C30 C 0.499(2) 0.3460(13) 0.4172(9) 0.037(5) Uiso 1 1 d . . . . .
H30A H 0.4928 0.2955 0.4156 0.055 Uiso 1 1 calc R U . . .
H30B H 0.5023 0.3750 0.3797 0.055 Uiso 1 1 calc R U . . .
H30C H 0.4254 0.3686 0.4407 0.055 Uiso 1 1 calc R U . . .
C31 C 0.5842(9) 0.0566(7) 0.2397(5) 0.019(4) Uiso 1 1 d G . . . .
C32 C 0.4732(11) 0.0874(7) 0.2721(5) 0.040(5) Uiso 1 1 d G . . . .
H32 H 0.4755 0.1224 0.2944 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3587(9) 0.0660(8) 0.2712(5) 0.029(4) Uiso 1 1 d G . . . .
H33 H 0.2844 0.0867 0.2929 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3553(9) 0.0138(7) 0.2378(6) 0.033(5) Uiso 1 1 d G . . . .
H34 H 0.2787 -0.0005 0.2372 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4663(11) -0.0170(7) 0.2054(5) 0.028(4) Uiso 1 1 d G . . . .
H35 H 0.4640 -0.0520 0.1831 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5808(9) 0.0043(7) 0.2063(5) 0.021(4) Uiso 1 1 d G . . . .
H36 H 0.6551 -0.0163 0.1846 0.026 Uiso 1 1 calc R U . . .
C37 C 0.8099(18) 0.1665(11) 0.1652(8) 0.025(4) Uiso 1 1 d . . . . .
C38 C 0.8126(19) 0.2415(12) 0.1679(9) 0.029(5) Uiso 1 1 d . . . . .
H38 H 0.7983 0.2568 0.2031 0.035 Uiso 1 1 calc R U . . .
C39 C 0.8364(18) 0.2936(11) 0.1188(8) 0.024(4) Uiso 1 1 d . . . . .
H39 H 0.8296 0.3443 0.1198 0.028 Uiso 1 1 calc R U . . .
C40 C 0.8724(19) 0.2634(12) 0.0662(9) 0.030(5) Uiso 1 1 d . . . . .
H40 H 0.8983 0.2943 0.0331 0.036 Uiso 1 1 calc R U . . .
C41 C 0.869(2) 0.1919(13) 0.0645(10) 0.038(5) Uiso 1 1 d . . . . .
H41 H 0.8849 0.1759 0.0296 0.045 Uiso 1 1 calc R U . . .
C42 C 0.842(2) 0.1395(15) 0.1144(11) 0.047(6) Uiso 1 1 d . . . . .
H42 H 0.8463 0.0892 0.1128 0.057 Uiso 1 1 calc R U . . .
C43 C 0.9087(17) -0.0155(11) 0.2217(8) 0.021(4) Uiso 1 1 d . . . . .
C44 C 1.0269(18) -0.0088(12) 0.1942(8) 0.025(4) Uiso 1 1 d . . . . .
H44 H 1.0473 0.0385 0.1821 0.029 Uiso 1 1 calc R U . . .
C45 C 1.123(2) -0.0776(14) 0.1837(10) 0.042(6) Uiso 1 1 d . . . . .
H45 H 1.2027 -0.0750 0.1624 0.050 Uiso 1 1 calc R U . . .
C46 C 1.088(2) -0.1476(12) 0.2079(9) 0.030(5) Uiso 1 1 d . . . . .
H46 H 1.1486 -0.1918 0.2046 0.036 Uiso 1 1 calc R U . . .
C47 C 0.9707(19) -0.1521(12) 0.2354(9) 0.030(5) Uiso 1 1 d . . . . .
H47 H 0.9487 -0.1988 0.2488 0.036 Uiso 1 1 calc R U . . .
C48 C 0.8797(18) -0.0844(11) 0.2440(8) 0.023(4) Uiso 1 1 d . . . . .
H48 H 0.8000 -0.0874 0.2650 0.028 Uiso 1 1 calc R U . . .
Mo1B Mo 0.27552(14) 0.38344(9) 0.15944(7) 0.0209(4) Uani 1 1 d . . . . .
Mo2B Mo 0.29548(14) 0.34355(9) -0.02750(6) 0.0211(4) Uani 1 1 d . . . . .
Sn1B Sn 0.13506(12) 0.41657(7) 0.26005(5) 0.0221(3) Uani 1 1 d . . . . .
P1B P 0.2051(5) 0.3641(3) 0.0733(2) 0.0238(11) Uani 1 1 d D . . . .
O1B O 0.0895(14) 0.5351(8) 0.1288(6) 0.033(3) Uiso 1 1 d . . . . .
O2B O 0.1191(13) 0.2575(8) 0.2010(6) 0.030(3) Uiso 1 1 d . . . . .
C1B C 0.153(2) 0.4764(14) 0.1401(11) 0.043(6) Uiso 1 1 d . . . . .
C2B C 0.1732(19) 0.3117(12) 0.1863(9) 0.029(5) Uiso 1 1 d . . . . .
C51 C 0.441(2) 0.3658(12) 0.2146(9) 0.033(5) Uiso 1 1 d . . . . .
H51 H 0.4242 0.3574 0.2540 0.039 Uiso 1 1 calc R U . . .
C52 C 0.4336(16) 0.4383(10) 0.1798(7) 0.018(4) Uiso 1 1 d . . . . .
H52 H 0.4151 0.4847 0.1919 0.022 Uiso 1 1 calc R U . . .
C53 C 0.4616(16) 0.4245(10) 0.1202(8) 0.019(4) Uiso 1 1 d . . . . .
H53 H 0.4575 0.4601 0.0873 0.023 Uiso 1 1 calc R U . . .
C54 C 0.494(2) 0.3492(13) 0.1244(10) 0.035(5) Uiso 1 1 d . . . . .
H54 H 0.5252 0.3262 0.0927 0.042 Uiso 1 1 calc R U . . .
C55 C 0.479(2) 0.3069(14) 0.1796(10) 0.040(6) Uiso 1 1 d . . . . .
H55 H 0.4897 0.2549 0.1906 0.048 Uiso 1 1 calc R U . . .
C56 C 0.1754(16) 0.4361(10) 0.0138(7) 0.014(3) Uiso 1 1 d . . . . .
C57 C 0.2925(18) 0.4625(11) -0.0173(8) 0.026(4) Uiso 1 1 d . . . . .
H57 H 0.3564 0.4734 -0.0011 0.031 Uiso 1 1 calc R U . . .
C58 C 0.2894(19) 0.4677(12) -0.0737(9) 0.030(5) Uiso 1 1 d . . . . .
H58 H 0.3511 0.4826 -0.1028 0.035 Uiso 1 1 calc R U . . .
C59 C 0.1731(19) 0.4459(12) -0.0806(9) 0.028(4) Uiso 1 1 d . . . . .
H59 H 0.1492 0.4433 -0.1150 0.034 Uiso 1 1 calc R U . . .
C60 C 0.104(2) 0.4296(12) -0.0283(9) 0.030(5) Uiso 1 1 d . . . . .
H60 H 0.0239 0.4166 -0.0215 0.036 Uiso 1 1 calc R U . . .
C61 C 0.4994(18) 0.2918(11) -0.0633(8) 0.022(4) Uiso 1 1 d . . . . .
C62 C 0.4178(19) 0.2951(12) -0.1029(9) 0.027(4) Uiso 1 1 d . . . . .
H62 H 0.4391 0.3166 -0.1404 0.032 Uiso 1 1 calc R U . . .
C63 C 0.3017(17) 0.2660(11) -0.0874(8) 0.020(4) Uiso 1 1 d . . . . .
C64 C 0.2739(18) 0.2247(11) -0.0303(8) 0.021(4) Uiso 1 1 d . . . . .
H64 H 0.1967 0.2087 -0.0183 0.026 Uiso 1 1 calc R U . . .
C65 C 0.3650(19) 0.2105(12) 0.0048(9) 0.029(5) Uiso 1 1 d . . . . .
C66 C 0.4650(18) 0.2501(11) -0.0058(8) 0.024(4) Uiso 1 1 d . . . . .
H66 H 0.5102 0.2503 0.0234 0.029 Uiso 1 1 calc R U . . .
C67 C 0.6296(19) 0.3151(12) -0.0798(9) 0.029(5) Uiso 1 1 d . . . . .
C68 C 0.727(2) 0.2471(14) -0.0792(11) 0.046(6) Uiso 1 1 d . . . . .
H68A H 0.8100 0.2597 -0.0845 0.068 Uiso 1 1 calc R U . . .
H68B H 0.7210 0.2219 -0.1093 0.068 Uiso 1 1 calc R U . . .
H68C H 0.7149 0.2145 -0.0435 0.068 Uiso 1 1 calc R U . . .
C69 C 0.648(2) 0.3591(13) -0.0387(9) 0.036(5) Uiso 1 1 d . . . . .
H69A H 0.6088 0.3404 -0.0017 0.054 Uiso 1 1 calc R U . . .
H69B H 0.6096 0.4111 -0.0496 0.054 Uiso 1 1 calc R U . . .
H69C H 0.7380 0.3545 -0.0382 0.054 Uiso 1 1 calc R U . . .
C70 C 0.641(2) 0.3634(14) -0.1371(10) 0.045(6) Uiso 1 1 d . . . . .
H70A H 0.7002 0.3954 -0.1386 0.068 Uiso 1 1 calc R U . . .
H70B H 0.5586 0.3938 -0.1439 0.068 Uiso 1 1 calc R U . . .
H70C H 0.6712 0.3319 -0.1656 0.068 Uiso 1 1 calc R U . . .
C71 C 0.2160(18) 0.2556(11) -0.1339(8) 0.025(4) Uiso 1 1 d . . . . .
C72 C 0.263(3) 0.1767(15) -0.1466(12) 0.055(7) Uiso 1 1 d . . . . .
H72A H 0.2380 0.1740 -0.1821 0.082 Uiso 1 1 calc R U . . .
H72B H 0.2255 0.1421 -0.1170 0.082 Uiso 1 1 calc R U . . .
H72C H 0.3542 0.1637 -0.1487 0.082 Uiso 1 1 calc R U . . .
C73 C 0.0703(18) 0.2726(11) -0.1093(8) 0.025(4) Uiso 1 1 d . . . . .
H73A H 0.0485 0.3213 -0.0980 0.037 Uiso 1 1 calc R U . . .
H73B H 0.0538 0.2349 -0.0771 0.037 Uiso 1 1 calc R U . . .
H73C H 0.0195 0.2720 -0.1379 0.037 Uiso 1 1 calc R U . . .
C74 C 0.229(2) 0.3175(12) -0.1846(9) 0.034(5) Uiso 1 1 d . . . . .
H74A H 0.3184 0.3149 -0.1990 0.051 Uiso 1 1 calc R U . . .
H74B H 0.1939 0.3657 -0.1732 0.051 Uiso 1 1 calc R U . . .
H74C H 0.1846 0.3113 -0.2135 0.051 Uiso 1 1 calc R U . . .
C75 C 0.349(2) 0.1556(13) 0.0626(10) 0.036(5) Uiso 1 1 d . . . . .
C76 C 0.416(2) 0.1736(12) 0.1088(9) 0.033(5) Uiso 1 1 d . . . . .
H76A H 0.3883 0.1465 0.1452 0.049 Uiso 1 1 calc R U . . .
H76B H 0.3939 0.2267 0.1097 0.049 Uiso 1 1 calc R U . . .
H76C H 0.5071 0.1586 0.1000 0.049 Uiso 1 1 calc R U . . .
C77 C 0.208(2) 0.1539(13) 0.0878(10) 0.038(5) Uiso 1 1 d . . . . .
H77A H 0.1682 0.1356 0.0626 0.058 Uiso 1 1 calc R U . . .
H77B H 0.1635 0.2039 0.0927 0.058 Uiso 1 1 calc R U . . .
H77C H 0.2058 0.1213 0.1239 0.058 Uiso 1 1 calc R U . . .
C78 C 0.420(2) 0.0803(13) 0.0473(10) 0.037(5) Uiso 1 1 d . . . . .
H78A H 0.3727 0.0637 0.0241 0.056 Uiso 1 1 calc R U . . .
H78B H 0.4309 0.0440 0.0813 0.056 Uiso 1 1 calc R U . . .
H78C H 0.5030 0.0853 0.0269 0.056 Uiso 1 1 calc R U . . .
C79 C 0.1843(18) 0.5113(11) 0.2847(8) 0.023(4) Uiso 1 1 d . . . . .
C80 C 0.2833(19) 0.4985(12) 0.3180(9) 0.030(5) Uiso 1 1 d . . . . .
H80 H 0.3199 0.4490 0.3318 0.036 Uiso 1 1 calc R U . . .
C81 C 0.329(3) 0.5548(15) 0.3311(11) 0.050(6) Uiso 1 1 d . . . . .
H81 H 0.3957 0.5435 0.3527 0.060 Uiso 1 1 calc R U . . .
C82 C 0.273(2) 0.6307(14) 0.3117(10) 0.041(6) Uiso 1 1 d . . . . .
H82 H 0.3035 0.6697 0.3204 0.049 Uiso 1 1 calc R U . . .
C83 C 0.170(2) 0.6469(13) 0.2786(9) 0.033(5) Uiso 1 1 d . . . . .
H83 H 0.1308 0.6964 0.2663 0.039 Uiso 1 1 calc R U . . .
C84 C 0.130(2) 0.5868(12) 0.2651(9) 0.031(5) Uiso 1 1 d . . . . .
H84 H 0.0652 0.5970 0.2424 0.038 Uiso 1 1 calc R U . . .
C85 C -0.0729(8) 0.4422(7) 0.2594(5) 0.025(4) Uiso 1 1 d G . . . .
C86 C -0.1466(11) 0.4923(7) 0.2937(5) 0.021(4) Uiso 1 1 d G . . . .
H86 H -0.1078 0.5124 0.3167 0.025 Uiso 1 1 calc R U . . .
C87 C -0.2784(10) 0.5123(7) 0.2936(6) 0.044(6) Uiso 1 1 d G . . . .
H87 H -0.3277 0.5458 0.3165 0.053 Uiso 1 1 calc R U . . .
C88 C -0.3364(8) 0.4822(8) 0.2591(6) 0.037(5) Uiso 1 1 d G . . . .
H88 H -0.4245 0.4956 0.2591 0.044 Uiso 1 1 calc R U . . .
C89 C -0.2627(11) 0.4321(8) 0.2248(5) 0.027(4) Uiso 1 1 d G . . . .
H89 H -0.3015 0.4120 0.2018 0.033 Uiso 1 1 calc R U . . .
C90 C -0.1309(11) 0.4121(7) 0.2249(5) 0.040(5) Uiso 1 1 d G . . . .
H90 H -0.0816 0.3786 0.2019 0.048 Uiso 1 1 calc R U . . .
C91 C 0.1745(18) 0.3340(11) 0.3334(8) 0.022(4) Uiso 1 1 d . . . . .
C92 C 0.2440(18) 0.2592(11) 0.3292(9) 0.025(4) Uiso 1 1 d . . . . .
H92 H 0.2715 0.2443 0.2940 0.031 Uiso 1 1 calc R U . . .
C93 C 0.269(2) 0.2097(13) 0.3781(9) 0.033(5) Uiso 1 1 d . . . . .
H93 H 0.3120 0.1604 0.3759 0.040 Uiso 1 1 calc R U . . .
C94 C 0.231(2) 0.2328(15) 0.4317(11) 0.045(6) Uiso 1 1 d . . . . .
H94 H 0.2570 0.1997 0.4638 0.054 Uiso 1 1 calc R U . . .
C95 C 0.158(2) 0.3022(13) 0.4379(10) 0.035(5) Uiso 1 1 d . . . . .
H95 H 0.1268 0.3159 0.4733 0.042 Uiso 1 1 calc R U . . .
C96 C 0.134(2) 0.3516(14) 0.3869(10) 0.043(6) Uiso 1 1 d . . . . .
H96 H 0.0860 0.3998 0.3896 0.051 Uiso 1 1 calc R U . . .
H1 H 0.533(2) 0.157(5) 0.408(2) 0.051 Uiso 1 1 d D U . . .
H1B H 0.101(14) 0.410(11) 0.101(9) 0.051 Uiso 1 1 d D 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 C2 1.903(18) . ?
Mo1 C1 1.905(19) . ?
Mo1 C4 2.274(19) . ?
Mo1 C5 2.29(2) . ?
Mo1 C3 2.326(18) . ?
Mo1 C6 2.395(17) . ?
Mo1 C7 2.40(2) . ?
Mo1 P1 2.480(5) . ?
Mo1 Sn1 2.745(2) . ?
Mo2 C15 2.224(17) . ?
Mo2 C12 2.244(19) . ?
Mo2 C13 2.26(2) . ?
Mo2 C14 2.26(2) . ?
Mo2 C9 2.26(2) . ?
Mo2 C8 2.27(2) . ?
Mo2 C16 2.28(2) . ?
Mo2 C18 2.32(2) . ?
Mo2 C11 2.38(2) . ?
Mo2 C10 2.393(19) . ?
Mo2 C17 2.39(2) . ?
Mo2 P1 2.519(5) . ?
Sn1 C37 2.16(2) . ?
Sn1 C43 2.166(19) . ?
Sn1 C31 2.239(8) . ?
P1 C8 1.79(2) . ?
P1 H1 1.41(2) . ?
O1 C1 1.24(2) . ?
O2 C2 1.24(2) . ?
C3 C4 1.42(3) . ?
C3 C7 1.46(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.41(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.43(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C12 1.43(3) . ?
C8 C9 1.48(3) . ?
C9 C10 1.48(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.46(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.39(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.38(3) . ?
C13 C18 1.52(3) . ?
C13 C19 1.58(3) . ?
C14 C15 1.48(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.33(3) . ?
C15 C23 1.56(2) . ?
C16 C17 1.46(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.39(3) . ?
C17 C27 1.48(3) . ?
C18 H18 0.9300 . ?
C19 C21 1.52(3) . ?
C19 C22 1.53(3) . ?
C19 C20 1.58(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
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 C24 1.48(3) . ?
C23 C26 1.50(3) . ?
C23 C25 1.60(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.53(3) . ?
C27 C28 1.53(3) . ?
C27 C30 1.64(3) . ?
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 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.38(3) . ?
C37 C38 1.41(3) . ?
C38 C39 1.40(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.45(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.34(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.42(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.36(3) . ?
C43 C48 1.37(3) . ?
C44 C45 1.49(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.42(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.34(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.43(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
Mo1B C2B 1.87(2) . ?
Mo1B C1B 1.95(2) . ?
Mo1B C53 2.301(18) . ?
Mo1B C52 2.345(18) . ?
Mo1B C51 2.35(2) . ?
Mo1B C54 2.36(2) . ?
Mo1B C55 2.40(2) . ?
Mo1B P1B 2.463(5) . ?
Mo1B Sn1B 2.749(2) . ?
Mo2B C56 2.203(17) . ?
Mo2B C63 2.222(19) . ?
Mo2B C57 2.26(2) . ?
Mo2B C66 2.271(19) . ?
Mo2B C62 2.28(2) . ?
Mo2B C64 2.280(19) . ?
Mo2B C61 2.291(19) . ?
Mo2B C60 2.31(2) . ?
Mo2B C58 2.34(2) . ?
Mo2B C59 2.34(2) . ?
Mo2B C65 2.41(2) . ?
Mo2B P1B 2.545(5) . ?
Sn1B C91 2.138(19) . ?
Sn1B C79 2.16(2) . ?
Sn1B C85 2.195(9) . ?
P1B C56 1.778(17) . ?
P1B H1B 1.41(2) . ?
O1B C1B 1.15(3) . ?
O2B C2B 1.24(2) . ?
C51 C52 1.43(3) . ?
C51 C55 1.46(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.49(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.34(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.42(3) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C60 1.42(3) . ?
C56 C57 1.49(2) . ?
C57 C58 1.36(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.45(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.38(3) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.40(3) . ?
C61 C66 1.49(3) . ?
C61 C67 1.53(3) . ?
C62 C63 1.44(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.46(3) . ?
C63 C71 1.64(3) . ?
C64 C65 1.36(3) . ?
C64 H64 0.9300 . ?
C65 C66 1.40(3) . ?
C65 C75 1.57(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.45(3) . ?
C67 C69 1.47(3) . ?
C67 C70 1.50(3) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.51(3) . ?
C71 C74 1.52(3) . ?
C71 C73 1.57(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C78 1.51(3) . ?
C75 C77 1.55(3) . ?
C75 C76 1.56(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.40(3) . ?
C79 C84 1.41(3) . ?
C80 C81 1.36(3) . ?
C80 H80 0.9300 . ?
C81 C82 1.42(3) . ?
C81 H81 0.9300 . ?
C82 C83 1.43(3) . ?
C82 H82 0.9300 . ?
C83 C84 1.40(3) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C86 H86 0.9300 . ?
C87 C88 1.3900 . ?
C87 H87 0.9300 . ?
C88 C89 1.3900 . ?
C88 H88 0.9300 . ?
C89 C90 1.3900 . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C96 1.38(3) . ?
C91 C92 1.43(3) . ?
C92 C93 1.37(3) . ?
C92 H92 0.9300 . ?
C93 C94 1.42(3) . ?
C93 H93 0.9300 . ?
C94 C95 1.37(3) . ?
C94 H94 0.9300 . ?
C95 C96 1.41(3) . ?
C95 H95 0.9300 . ?
C96 H96 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
C2 Mo1 C1 106.4(8) . . ?
C2 Mo1 C4 143.6(7) . . ?
C1 Mo1 C4 97.6(8) . . ?
C2 Mo1 C5 109.6(7) . . ?
C1 Mo1 C5 127.1(8) . . ?
C4 Mo1 C5 35.2(7) . . ?
C2 Mo1 C3 153.2(7) . . ?
C1 Mo1 C3 98.9(7) . . ?
C4 Mo1 C3 36.1(7) . . ?
C5 Mo1 C3 58.9(7) . . ?
C2 Mo1 C6 97.5(7) . . ?
C1 Mo1 C6 155.5(7) . . ?
C4 Mo1 C6 58.7(6) . . ?
C5 Mo1 C6 34.9(6) . . ?
C3 Mo1 C6 58.6(6) . . ?
C2 Mo1 C7 117.3(8) . . ?
C1 Mo1 C7 130.3(8) . . ?
C4 Mo1 C7 59.7(7) . . ?
C5 Mo1 C7 58.5(7) . . ?
C3 Mo1 C7 36.0(7) . . ?
C6 Mo1 C7 34.7(7) . . ?
C2 Mo1 P1 76.9(5) . . ?
C1 Mo1 P1 77.6(6) . . ?
C4 Mo1 P1 136.0(5) . . ?
C5 Mo1 P1 147.6(5) . . ?
C3 Mo1 P1 100.7(5) . . ?
C6 Mo1 P1 114.0(4) . . ?
C7 Mo1 P1 89.9(5) . . ?
C2 Mo1 Sn1 74.1(6) . . ?
C1 Mo1 Sn1 73.4(6) . . ?
C4 Mo1 Sn1 87.4(5) . . ?
C5 Mo1 Sn1 80.6(5) . . ?
C3 Mo1 Sn1 122.5(5) . . ?
C6 Mo1 Sn1 108.8(4) . . ?
C7 Mo1 Sn1 139.1(5) . . ?
P1 Mo1 Sn1 130.55(13) . . ?
C15 Mo2 C12 157.1(6) . . ?
C15 Mo2 C13 67.9(7) . . ?
C12 Mo2 C13 109.2(7) . . ?
C15 Mo2 C14 38.4(6) . . ?
C12 Mo2 C14 127.2(7) . . ?
C13 Mo2 C14 35.7(7) . . ?
C15 Mo2 C9 107.9(7) . . ?
C12 Mo2 C9 61.4(7) . . ?
C13 Mo2 C9 147.3(8) . . ?
C14 Mo2 C9 122.1(7) . . ?
C15 Mo2 C8 143.6(7) . . ?
C12 Mo2 C8 36.8(7) . . ?
C13 Mo2 C8 145.7(8) . . ?
C14 Mo2 C8 153.9(8) . . ?
C9 Mo2 C8 38.1(8) . . ?
C15 Mo2 C16 34.4(7) . . ?
C12 Mo2 C16 167.9(7) . . ?
C13 Mo2 C16 77.8(8) . . ?
C14 Mo2 C16 64.2(7) . . ?
C9 Mo2 C16 118.0(8) . . ?
C8 Mo2 C16 134.7(8) . . ?
C15 Mo2 C18 78.4(7) . . ?
C12 Mo2 C18 114.3(7) . . ?
C13 Mo2 C18 38.6(7) . . ?
C14 Mo2 C18 65.5(7) . . ?
C9 Mo2 C18 172.4(7) . . ?
C8 Mo2 C18 134.7(8) . . ?
C16 Mo2 C18 64.7(7) . . ?
C15 Mo2 C11 122.6(6) . . ?
C12 Mo2 C11 34.8(7) . . ?
C13 Mo2 C11 93.1(7) . . ?
C14 Mo2 C11 96.1(7) . . ?
C9 Mo2 C11 60.8(7) . . ?
C8 Mo2 C11 60.5(8) . . ?
C16 Mo2 C11 156.9(7) . . ?
C18 Mo2 C11 119.8(7) . . ?
C15 Mo2 C10 99.3(6) . . ?
C12 Mo2 C10 59.5(7) . . ?
C13 Mo2 C10 110.5(7) . . ?
C14 Mo2 C10 92.6(7) . . ?
C9 Mo2 C10 36.8(7) . . ?
C8 Mo2 C10 61.7(7) . . ?
C16 Mo2 C10 128.3(7) . . ?
C18 Mo2 C10 147.9(7) . . ?
C11 Mo2 C10 35.7(6) . . ?
C15 Mo2 C17 64.2(7) . . ?
C12 Mo2 C17 136.8(7) . . ?
C13 Mo2 C17 65.2(8) . . ?
C14 Mo2 C17 74.8(8) . . ?
C9 Mo2 C17 144.5(8) . . ?
C8 Mo2 C17 131.3(8) . . ?
C16 Mo2 C17 36.4(7) . . ?
C18 Mo2 C17 34.3(7) . . ?
C11 Mo2 C17 154.1(7) . . ?
C10 Mo2 C17 163.5(7) . . ?
C15 Mo2 P1 127.0(4) . . ?
C12 Mo2 P1 70.4(5) . . ?
C13 Mo2 P1 141.0(5) . . ?
C14 Mo2 P1 161.6(5) . . ?
C9 Mo2 P1 68.8(5) . . ?
C8 Mo2 P1 43.5(6) . . ?
C16 Mo2 P1 98.0(6) . . ?
C18 Mo2 P1 104.1(5) . . ?
C11 Mo2 P1 102.2(5) . . ?
C10 Mo2 P1 102.5(5) . . ?
C17 Mo2 P1 88.2(6) . . ?
C37 Sn1 C43 102.3(7) . . ?
C37 Sn1 C31 107.8(6) . . ?
C43 Sn1 C31 102.9(6) . . ?
C37 Sn1 Mo1 115.9(5) . . ?
C43 Sn1 Mo1 111.2(5) . . ?
C31 Sn1 Mo1 115.2(3) . . ?
C8 P1 Mo1 119.8(8) . . ?
C8 P1 Mo2 60.8(8) . . ?
Mo1 P1 Mo2 140.4(2) . . ?
C8 P1 H1 102(3) . . ?
Mo1 P1 H1 104(2) . . ?
Mo2 P1 H1 115(2) . . ?
O1 C1 Mo1 174.6(16) . . ?
O2 C2 Mo1 177.5(16) . . ?
C4 C3 C7 107.5(17) . . ?
C4 C3 Mo1 70.0(11) . . ?
C7 C3 Mo1 74.6(11) . . ?
C4 C3 H3 126.2 . . ?
C7 C3 H3 126.2 . . ?
Mo1 C3 H3 120.9 . . ?
C5 C4 C3 108.0(18) . . ?
C5 C4 Mo1 73.1(12) . . ?
C3 C4 Mo1 74.0(11) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Mo1 C4 H4 118.8 . . ?
C4 C5 C6 110.4(18) . . ?
C4 C5 Mo1 71.7(12) . . ?
C6 C5 Mo1 76.5(11) . . ?
C4 C5 H5 124.8 . . ?
C6 C5 H5 124.8 . . ?
Mo1 C5 H5 118.6 . . ?
C5 C6 C7 107.8(17) . . ?
C5 C6 Mo1 68.5(10) . . ?
C7 C6 Mo1 72.7(11) . . ?
C5 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Mo1 C6 H6 124.2 . . ?
C6 C7 C3 106.3(18) . . ?
C6 C7 Mo1 72.6(11) . . ?
C3 C7 Mo1 69.4(11) . . ?
C6 C7 H7 126.9 . . ?
C3 C7 H7 126.9 . . ?
Mo1 C7 H7 122.9 . . ?
C12 C8 C9 104.9(19) . . ?
C12 C8 P1 117.4(17) . . ?
C9 C8 P1 111.7(16) . . ?
C12 C8 Mo2 70.7(12) . . ?
C9 C8 Mo2 70.8(12) . . ?
P1 C8 Mo2 75.7(9) . . ?
C10 C9 C8 108.0(18) . . ?
C10 C9 Mo2 76.3(12) . . ?
C8 C9 Mo2 71.1(13) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Mo2 C9 H9 118.5 . . ?
C11 C10 C9 106.2(16) . . ?
C11 C10 Mo2 71.6(11) . . ?
C9 C10 Mo2 66.9(11) . . ?
C11 C10 H10 126.9 . . ?
C9 C10 H10 126.9 . . ?
Mo2 C10 H10 126.1 . . ?
C12 C11 C10 107.8(17) . . ?
C12 C11 Mo2 67.3(11) . . ?
C10 C11 Mo2 72.7(11) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
Mo2 C11 H11 125.5 . . ?
C11 C12 C8 112.8(18) . . ?
C11 C12 Mo2 77.9(12) . . ?
C8 C12 Mo2 72.5(13) . . ?
C11 C12 H12 123.6 . . ?
C8 C12 H12 123.6 . . ?
Mo2 C12 H12 117.4 . . ?
C14 C13 C18 117.4(19) . . ?
C14 C13 C19 125.8(19) . . ?
C18 C13 C19 115.9(18) . . ?
C14 C13 Mo2 72.2(12) . . ?
C18 C13 Mo2 73.0(11) . . ?
C19 C13 Mo2 134.1(15) . . ?
C13 C14 C15 122.2(18) . . ?
C13 C14 Mo2 72.1(12) . . ?
C15 C14 Mo2 69.5(10) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
Mo2 C14 H14 132.8 . . ?
C16 C15 C14 118.1(17) . . ?
C16 C15 C23 121.7(16) . . ?
C14 C15 C23 118.9(15) . . ?
C16 C15 Mo2 75.0(12) . . ?
C14 C15 Mo2 72.0(10) . . ?
C23 C15 Mo2 134.5(12) . . ?
C15 C16 C17 123(2) . . ?
C15 C16 Mo2 70.6(12) . . ?
C17 C16 Mo2 76.2(13) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
Mo2 C16 H16 126.8 . . ?
C18 C17 C16 119(2) . . ?
C18 C17 C27 120(2) . . ?
C16 C17 C27 120.9(19) . . ?
C18 C17 Mo2 70.1(13) . . ?
C16 C17 Mo2 67.4(13) . . ?
C27 C17 Mo2 141.5(16) . . ?
C17 C18 C13 119.1(19) . . ?
C17 C18 Mo2 75.7(14) . . ?
C13 C18 Mo2 68.3(11) . . ?
C17 C18 H18 120.5 . . ?
C13 C18 H18 120.5 . . ?
Mo2 C18 H18 127.5 . . ?
C21 C19 C22 109.1(17) . . ?
C21 C19 C13 115.1(18) . . ?
C22 C19 C13 109.3(17) . . ?
C21 C19 C20 108.8(18) . . ?
C22 C19 C20 110.4(18) . . ?
C13 C19 C20 104.1(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 114.8(18) . . ?
C24 C23 C15 109.6(15) . . ?
C26 C23 C15 113.7(16) . . ?
C24 C23 C25 108.0(16) . . ?
C26 C23 C25 103.1(16) . . ?
C15 C23 C25 107.0(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C27 C29 116.8(18) . . ?
C17 C27 C28 107.5(17) . . ?
C29 C27 C28 108.2(17) . . ?
C17 C27 C30 110.5(17) . . ?
C29 C27 C30 106.0(16) . . ?
C28 C27 C30 107.4(16) . . ?
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 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 Sn1 122.3(6) . . ?
C36 C31 Sn1 117.6(6) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C37 C38 121(2) . . ?
C42 C37 Sn1 116.7(17) . . ?
C38 C37 Sn1 122.0(15) . . ?
C39 C38 C37 121(2) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 116(2) . . ?
C38 C39 H39 122.0 . . ?
C40 C39 H39 122.0 . . ?
C41 C40 C39 121(2) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 122(2) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C41 117(2) . . ?
C37 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C44 C43 C48 121.3(19) . . ?
C44 C43 Sn1 118.7(15) . . ?
C48 C43 Sn1 119.4(14) . . ?
C43 C44 C45 119.5(19) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 117(2) . . ?
C46 C45 H45 121.7 . . ?
C44 C45 H45 121.7 . . ?
C47 C46 C45 122(2) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C48 120(2) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 120.6(18) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C2B Mo1B C1B 103.6(10) . . ?
C2B Mo1B C53 155.3(8) . . ?
C1B Mo1B C53 99.1(9) . . ?
C2B Mo1B C52 145.2(8) . . ?
C1B Mo1B C52 97.3(9) . . ?
C53 Mo1B C52 37.4(6) . . ?
C2B Mo1B C51 111.3(8) . . ?
C1B Mo1B C51 126.8(9) . . ?
C53 Mo1B C51 60.2(7) . . ?
C52 Mo1B C51 35.5(7) . . ?
C2B Mo1B C54 121.8(9) . . ?
C1B Mo1B C54 129.9(9) . . ?
C53 Mo1B C54 33.5(7) . . ?
C52 Mo1B C54 57.1(7) . . ?
C51 Mo1B C54 56.7(7) . . ?
C2B Mo1B C55 99.1(9) . . ?
C1B Mo1B C55 156.6(10) . . ?
C53 Mo1B C55 59.8(7) . . ?
C52 Mo1B C55 59.9(7) . . ?
C51 Mo1B C55 35.8(8) . . ?
C54 Mo1B C55 34.6(8) . . ?
C2B Mo1B P1B 76.2(6) . . ?
C1B Mo1B P1B 77.3(8) . . ?
C53 Mo1B P1B 99.8(5) . . ?
C52 Mo1B P1B 136.2(4) . . ?
C51 Mo1B P1B 148.6(6) . . ?
C54 Mo1B P1B 92.9(6) . . ?
C55 Mo1B P1B 114.3(6) . . ?
C2B Mo1B Sn1B 72.2(6) . . ?
C1B Mo1B Sn1B 73.9(7) . . ?
C53 Mo1B Sn1B 124.2(5) . . ?
C52 Mo1B Sn1B 87.6(4) . . ?
C51 Mo1B Sn1B 79.9(5) . . ?
C54 Mo1B Sn1B 136.6(6) . . ?
C55 Mo1B Sn1B 108.1(6) . . ?
P1B Mo1B Sn1B 130.14(13) . . ?
C56 Mo2B C63 144.9(6) . . ?
C56 Mo2B C57 39.1(6) . . ?
C63 Mo2B C57 146.4(7) . . ?
C56 Mo2B C66 135.2(7) . . ?
C63 Mo2B C66 77.4(7) . . ?
C57 Mo2B C66 120.2(7) . . ?
C56 Mo2B C62 153.2(7) . . ?
C63 Mo2B C62 37.3(7) . . ?
C57 Mo2B C62 120.1(7) . . ?
C66 Mo2B C62 64.9(7) . . ?
C56 Mo2B C64 133.5(6) . . ?
C63 Mo2B C64 37.9(7) . . ?
C57 Mo2B C64 172.6(7) . . ?
C66 Mo2B C64 64.2(7) . . ?
C62 Mo2B C64 66.8(7) . . ?
C56 Mo2B C61 145.2(7) . . ?
C63 Mo2B C61 66.7(7) . . ?
C57 Mo2B C61 108.1(7) . . ?
C66 Mo2B C61 38.0(7) . . ?
C62 Mo2B C61 35.7(7) . . ?
C64 Mo2B C61 79.0(7) . . ?
C56 Mo2B C60 36.7(7) . . ?
C63 Mo2B C60 108.5(7) . . ?
C57 Mo2B C60 61.4(7) . . ?
C66 Mo2B C60 166.8(7) . . ?
C62 Mo2B C60 126.9(7) . . ?
C64 Mo2B C60 112.8(7) . . ?
C61 Mo2B C60 155.1(7) . . ?
C56 Mo2B C58 61.0(7) . . ?
C63 Mo2B C58 112.0(7) . . ?
C57 Mo2B C58 34.4(7) . . ?
C66 Mo2B C58 130.2(7) . . ?
C62 Mo2B C58 92.7(7) . . ?
C64 Mo2B C58 148.5(7) . . ?
C61 Mo2B C58 98.5(7) . . ?
C60 Mo2B C58 59.6(7) . . ?
C56 Mo2B C59 59.9(7) . . ?
C63 Mo2B C59 93.6(7) . . ?
C57 Mo2B C59 59.4(7) . . ?
C66 Mo2B C59 158.8(7) . . ?
C62 Mo2B C59 96.3(7) . . ?
C64 Mo2B C59 119.1(7) . . ?
C61 Mo2B C59 120.8(7) . . ?
C60 Mo2B C59 34.4(7) . . ?
C58 Mo2B C59 36.2(7) . . ?
C56 Mo2B C65 133.4(7) . . ?
C63 Mo2B C65 62.6(7) . . ?
C57 Mo2B C65 147.6(7) . . ?
C66 Mo2B C65 34.7(7) . . ?
C62 Mo2B C65 73.4(7) . . ?
C64 Mo2B C65 33.5(7) . . ?
C61 Mo2B C65 64.4(7) . . ?
C60 Mo2B C65 137.0(7) . . ?
C58 Mo2B C65 162.9(7) . . ?
C59 Mo2B C65 152.6(7) . . ?
C56 Mo2B P1B 43.2(4) . . ?
C63 Mo2B P1B 140.9(5) . . ?
C57 Mo2B P1B 69.4(5) . . ?
C66 Mo2B P1B 97.3(5) . . ?
C62 Mo2B P1B 162.1(5) . . ?
C64 Mo2B P1B 104.7(5) . . ?
C61 Mo2B P1B 129.4(5) . . ?
C60 Mo2B P1B 70.6(5) . . ?
C58 Mo2B P1B 101.0(5) . . ?
C59 Mo2B P1B 101.6(5) . . ?
C65 Mo2B P1B 90.9(5) . . ?
C91 Sn1B C79 99.3(7) . . ?
C91 Sn1B C85 107.4(6) . . ?
C79 Sn1B C85 107.3(6) . . ?
C91 Sn1B Mo1B 115.7(5) . . ?
C79 Sn1B Mo1B 111.6(5) . . ?
C85 Sn1B Mo1B 114.2(3) . . ?
C56 P1B Mo1B 123.9(6) . . ?
C56 P1B Mo2B 58.1(6) . . ?
Mo1B P1B Mo2B 140.1(2) . . ?
C56 P1B H1B 83(10) . . ?
Mo1B P1B H1B 73(10) . . ?
Mo2B P1B H1B 138(10) . . ?
O1B C1B Mo1B 173(2) . . ?
O2B C2B Mo1B 171.4(17) . . ?
C52 C51 C55 110.3(19) . . ?
C52 C51 Mo1B 72.2(11) . . ?
C55 C51 Mo1B 74.1(13) . . ?
C52 C51 H51 124.9 . . ?
C55 C51 H51 124.9 . . ?
Mo1B C51 H51 120.5 . . ?
C51 C52 C53 106.0(17) . . ?
C51 C52 Mo1B 72.3(11) . . ?
C53 C52 Mo1B 69.7(10) . . ?
C51 C52 H52 127.0 . . ?
C53 C52 H52 127.0 . . ?
Mo1B C52 H52 122.7 . . ?
C54 C53 C52 104.9(17) . . ?
C54 C53 Mo1B 75.6(12) . . ?
C52 C53 Mo1B 72.9(10) . . ?
C54 C53 H53 127.5 . . ?
C52 C53 H53 127.5 . . ?
Mo1B C53 H53 116.4 . . ?
C53 C54 C55 116(2) . . ?
C53 C54 Mo1B 70.9(12) . . ?
C55 C54 Mo1B 74.2(14) . . ?
C53 C54 H54 121.8 . . ?
C55 C54 H54 121.8 . . ?
Mo1B C54 H54 124.7 . . ?
C54 C55 C51 102(2) . . ?
C54 C55 Mo1B 71.2(13) . . ?
C51 C55 Mo1B 70.1(12) . . ?
C54 C55 H55 129.0 . . ?
C51 C55 H55 129.0 . . ?
Mo1B C55 H55 121.8 . . ?
C60 C56 C57 106.2(16) . . ?
C60 C56 P1B 122.3(14) . . ?
C57 C56 P1B 113.8(13) . . ?
C60 C56 Mo2B 75.7(11) . . ?
C57 C56 Mo2B 72.4(10) . . ?
P1B C56 Mo2B 78.7(7) . . ?
C58 C57 C56 107.9(17) . . ?
C58 C57 Mo2B 76.1(13) . . ?
C56 C57 Mo2B 68.6(10) . . ?
C58 C57 H57 126.1 . . ?
C56 C57 H57 126.1 . . ?
Mo2B C57 H57 120.9 . . ?
C57 C58 C59 108.1(18) . . ?
C57 C58 Mo2B 69.5(12) . . ?
C59 C58 Mo2B 72.0(12) . . ?
C57 C58 H58 125.9 . . ?
C59 C58 H58 125.9 . . ?
Mo2B C58 H58 124.2 . . ?
C60 C59 C58 109.4(18) . . ?
C60 C59 Mo2B 71.6(12) . . ?
C58 C59 Mo2B 71.8(12) . . ?
C60 C59 H59 125.3 . . ?
C58 C59 H59 125.3 . . ?
Mo2B C59 H59 122.8 . . ?
C59 C60 C56 108.3(18) . . ?
C59 C60 Mo2B 74.0(12) . . ?
C56 C60 Mo2B 67.6(10) . . ?
C59 C60 H60 125.8 . . ?
C56 C60 H60 125.8 . . ?
Mo2B C60 H60 124.2 . . ?
C62 C61 C66 115.6(17) . . ?
C62 C61 C67 122.8(17) . . ?
C66 C61 C67 120.5(17) . . ?
C62 C61 Mo2B 71.7(11) . . ?
C66 C61 Mo2B 70.2(10) . . ?
C67 C61 Mo2B 137.7(14) . . ?
C61 C62 C63 121.9(18) . . ?
C61 C62 Mo2B 72.7(12) . . ?
C63 C62 Mo2B 69.2(11) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
Mo2B C62 H62 132.3 . . ?
C62 C63 C64 119.7(17) . . ?
C62 C63 C71 123.4(16) . . ?
C64 C63 C71 114.8(15) . . ?
C62 C63 Mo2B 73.5(11) . . ?
C64 C63 Mo2B 73.2(11) . . ?
C71 C63 Mo2B 139.0(13) . . ?
C65 C64 C63 117.6(17) . . ?
C65 C64 Mo2B 78.7(12) . . ?
C63 C64 Mo2B 68.9(11) . . ?
C65 C64 H64 121.2 . . ?
C63 C64 H64 121.2 . . ?
Mo2B C64 H64 122.4 . . ?
C64 C65 C66 122.0(19) . . ?
C64 C65 C75 119.2(18) . . ?
C66 C65 C75 118.4(18) . . ?
C64 C65 Mo2B 67.8(12) . . ?
C66 C65 Mo2B 67.1(12) . . ?
C75 C65 Mo2B 135.6(15) . . ?
C65 C66 C61 120.5(18) . . ?
C65 C66 Mo2B 78.2(12) . . ?
C61 C66 Mo2B 71.8(11) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
Mo2B C66 H66 121.4 . . ?
C68 C67 C69 110.0(19) . . ?
C68 C67 C70 109.8(19) . . ?
C69 C67 C70 107.1(19) . . ?
C68 C67 C61 107.6(18) . . ?
C69 C67 C61 109.8(17) . . ?
C70 C67 C61 112.5(18) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C74 114.8(19) . . ?
C72 C71 C73 113.2(18) . . ?
C74 C71 C73 104.5(16) . . ?
C72 C71 C63 107.4(17) . . ?
C74 C71 C63 107.4(16) . . ?
C73 C71 C63 109.3(15) . . ?
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 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 C75 C77 111.9(19) . . ?
C78 C75 C76 107.9(18) . . ?
C77 C75 C76 107.7(19) . . ?
C78 C75 C65 102.6(18) . . ?
C77 C75 C65 114.1(19) . . ?
C76 C75 C65 112.5(18) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 117.0(19) . . ?
C80 C79 Sn1B 119.3(15) . . ?
C84 C79 Sn1B 123.5(15) . . ?
C81 C80 C79 123(2) . . ?
C81 C80 H80 118.3 . . ?
C79 C80 H80 118.3 . . ?
C80 C81 C82 120(2) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
C81 C82 C83 119(2) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C84 C83 C82 119(2) . . ?
C84 C83 H83 120.7 . . ?
C82 C83 H83 120.7 . . ?
C83 C84 C79 122(2) . . ?
C83 C84 H84 118.9 . . ?
C79 C84 H84 118.9 . . ?
C86 C85 C90 120.0 . . ?
C86 C85 Sn1B 117.6(6) . . ?
C90 C85 Sn1B 122.4(6) . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 H90 120.0 . . ?
C85 C90 H90 120.0 . . ?
C96 C91 C92 117.5(19) . . ?
C96 C91 Sn1B 120.5(16) . . ?
C92 C91 Sn1B 122.0(14) . . ?
C93 C92 C91 118.9(19) . . ?
C93 C92 H92 120.6 . . ?
C91 C92 H92 120.6 . . ?
C92 C93 C94 121(2) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 H93 119.6 . . ?
C95 C94 C93 122(2) . . ?
C95 C94 H94 118.9 . . ?
C93 C94 H94 118.9 . . ?
C94 C95 C96 115(2) . . ?
C94 C95 H95 122.3 . . ?
C96 C95 H95 122.3 . . ?
C91 C96 C95 125(2) . . ?
C91 C96 H96 117.5 . . ?
C95 C96 H96 117.5 . . ?

_refine_diff_density_max         6.008
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.332

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether and petroleum ether'
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1536451'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H43 Mo2 O2 P1'
_chemical_formula_sum            'C31 H43 Mo2 O2 P1'
_chemical_formula_weight         670.50

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'
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'

_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                   12.3155(3)
_cell_length_b                   16.7360(4)
_cell_length_c                   15.9369(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.2480(10)
_cell_angle_gamma                90
_cell_volume                     2946.09(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5254
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      25.682

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  1.049

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '90 mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            22174
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.844
_diffrn_reflns_theta_max         25.238
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5292
_reflns_number_gt                3952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor, 1997) 
;
_computing_structure_solution    'DIRDIF (1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.1079P)²+9.3484P] 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         5292
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.332

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 -0.19628(4) 0.13527(2) 0.23850(3) 0.01845(16) Uani 1 1 d . . . . .
Mo2 Mo 0.15060(4) 0.14084(2) 0.21863(3) 0.01587(16) Uani 1 1 d . . . . .
P1 P -0.04642(12) 0.08499(7) 0.20847(9) 0.0191(3) Uani 1 1 d . . . . .
O1 O -0.3764(4) 0.0692(2) 0.0446(3) 0.0340(9) Uani 1 1 d . . . . .
O2 O -0.2523(4) -0.0374(2) 0.2806(3) 0.0324(9) Uani 1 1 d . . . . .
C1 C -0.3092(5) 0.0956(3) 0.1168(4) 0.0241(11) Uani 1 1 d . . . . .
C2 C -0.2317(5) 0.0284(3) 0.2673(3) 0.0246(11) Uani 1 1 d . . . . .
C3 C -0.2297(5) 0.2742(3) 0.2228(4) 0.0271(12) Uani 1 1 d . . . . .
H3 H -0.2476 0.2978 0.1653 0.033 Uiso 1 1 calc R U . . .
C4 C -0.3146(5) 0.2439(3) 0.2518(4) 0.0263(11) Uani 1 1 d . . . . .
H4 H -0.3983 0.2446 0.2169 0.032 Uiso 1 1 calc R U . . .
C5 C -0.2514(6) 0.2128(3) 0.3420(4) 0.0327(13) Uani 1 1 d . . . . .
H5 H -0.2858 0.1888 0.3772 0.039 Uiso 1 1 calc R U . . .
C6 C -0.1269(6) 0.2240(3) 0.3706(4) 0.0343(14) Uani 1 1 d . . . . .
H6 H -0.0649 0.2088 0.4279 0.041 Uiso 1 1 calc R U . . .
C7 C -0.1122(6) 0.2624(3) 0.2968(4) 0.0333(13) Uani 1 1 d . . . . .
H7 H -0.0393 0.2771 0.2969 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1876(5) 0.2184(3) 0.1149(4) 0.0260(11) Uani 1 1 d . . . . .
H8 H 0.2668 0.2257 0.1237 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1252(5) 0.2679(3) 0.1516(3) 0.0238(11) Uani 1 1 d . . . . .
H9 H 0.1557 0.3137 0.1873 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0094(5) 0.2353(3) 0.1243(3) 0.0238(11) Uani 1 1 d . . . . .
H10 H -0.0499 0.2550 0.1399 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0008(5) 0.1664(3) 0.0683(3) 0.0262(11) Uani 1 1 d . . . . .
H11 H -0.0690 0.1341 0.0405 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1083(5) 0.1553(3) 0.0620(4) 0.0274(12) Uani 1 1 d . . . . .
H12 H 0.1256 0.1149 0.0297 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0743(5) -0.0102(3) 0.1423(4) 0.0266(11) Uani 1 1 d . . . . .
H13A H -0.1364 -0.0399 0.1494 0.040 Uiso 1 1 calc R U . . .
H13B H -0.0011 -0.0411 0.1660 0.040 Uiso 1 1 calc R U . . .
H13C H -0.0998 0.0011 0.0772 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2321(4) 0.0212(3) 0.2907(3) 0.0173(10) Uani 1 1 d . . . . .
H14 H 0.1974 -0.0282 0.2676 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2071(4) 0.0587(3) 0.3598(3) 0.0168(9) Uani 1 1 d . . . . .
C16 C 0.2369(4) 0.1397(3) 0.3809(3) 0.0164(10) Uani 1 1 d . . . . .
H16 H 0.2059 0.1679 0.4158 0.020 Uiso 1 1 calc R U . . .
C17 C 0.3154(5) 0.1789(3) 0.3486(3) 0.0196(10) Uani 1 1 d . . . . .
C18 C 0.3564(4) 0.1337(3) 0.2927(3) 0.0179(10) Uani 1 1 d . . . . .
H18 H 0.4170 0.1552 0.2798 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3087(4) 0.0567(3) 0.2554(3) 0.0199(10) Uani 1 1 d . . . . .
C20 C 0.1696(4) 0.0086(3) 0.4245(3) 0.0201(10) Uani 1 1 d . . . . .
C21 C 0.2914(5) -0.0288(3) 0.4944(4) 0.0316(12) Uani 1 1 d . . . . .
H21A H 0.2801 -0.0565 0.5426 0.047 Uiso 1 1 calc R U . . .
H21B H 0.3505 0.0127 0.5219 0.047 Uiso 1 1 calc R U . . .
H21C H 0.3190 -0.0657 0.4619 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0808(5) -0.0596(3) 0.3777(4) 0.0253(11) Uani 1 1 d . . . . .
H22A H 0.0782 -0.0942 0.4248 0.038 Uiso 1 1 calc R U . . .
H22B H 0.1067 -0.0894 0.3384 0.038 Uiso 1 1 calc R U . . .
H22C H 0.0016 -0.0381 0.3405 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1204(5) 0.0583(3) 0.4804(4) 0.0294(12) Uani 1 1 d . . . . .
H23A H 0.0516 0.0885 0.4382 0.044 Uiso 1 1 calc R U . . .
H23B H 0.1821 0.0941 0.5211 0.044 Uiso 1 1 calc R U . . .
H23C H 0.0964 0.0234 0.5171 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3762(5) 0.2575(3) 0.3963(3) 0.0223(10) Uani 1 1 d . . . . .
C25 C 0.2857(5) 0.3152(3) 0.4053(4) 0.0289(12) Uani 1 1 d . . . . .
H25A H 0.2192 0.3237 0.3449 0.043 Uiso 1 1 calc R U . . .
H25B H 0.3250 0.3652 0.4300 0.043 Uiso 1 1 calc R U . . .
H25C H 0.2562 0.2928 0.4468 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4384(5) 0.3003(3) 0.3446(4) 0.0281(12) Uani 1 1 d . . . . .
H26A H 0.3795 0.3131 0.2822 0.042 Uiso 1 1 calc R U . . .
H26B H 0.4992 0.2661 0.3417 0.042 Uiso 1 1 calc R U . . .
H26C H 0.4755 0.3485 0.3772 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4732(5) 0.2344(4) 0.4944(4) 0.0357(13) Uani 1 1 d . . . . .
H27A H 0.5144 0.2817 0.5273 0.054 Uiso 1 1 calc R U . . .
H27B H 0.5304 0.1986 0.4888 0.054 Uiso 1 1 calc R U . . .
H27C H 0.4352 0.2087 0.5284 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3573(4) 0.0055(3) 0.1999(3) 0.0212(10) Uani 1 1 d . . . . .
C29 C 0.2602(5) -0.0498(3) 0.1307(4) 0.0242(11) Uani 1 1 d . . . . .
H29A H 0.2397 -0.0898 0.1646 0.036 Uiso 1 1 calc R U . . .
H29B H 0.2906 -0.0753 0.0914 0.036 Uiso 1 1 calc R U . . .
H29C H 0.1894 -0.0192 0.0928 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4095(5) 0.0568(3) 0.1466(4) 0.0297(12) Uani 1 1 d . . . . .
H30A H 0.3477 0.0917 0.1043 0.045 Uiso 1 1 calc R U . . .
H30B H 0.4378 0.0228 0.1120 0.045 Uiso 1 1 calc R U . . .
H30C H 0.4757 0.0881 0.1903 0.045 Uiso 1 1 calc R U . . .
C31 C 0.4602(5) -0.0445(3) 0.2723(4) 0.0315(13) Uani 1 1 d . . . . .
H31A H 0.5226 -0.0096 0.3140 0.047 Uiso 1 1 calc R U . . .
H31B H 0.4928 -0.0789 0.2410 0.047 Uiso 1 1 calc R U . . .
H31C H 0.4296 -0.0762 0.3073 0.047 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 C1 1.936(5) . ?
Mo1 C2 1.944(5) . ?
Mo1 P1 2.2638(13) . ?
Mo1 C3 2.356(5) . ?
Mo1 C7 2.369(5) . ?
Mo1 C4 2.398(5) . ?
Mo1 C6 2.403(5) . ?
Mo1 C5 2.420(5) . ?
Mo2 C17 2.257(5) . ?
Mo2 C19 2.259(5) . ?
Mo2 C18 2.277(5) . ?
Mo2 C8 2.300(5) . ?
Mo2 C14 2.305(4) . ?
Mo2 C16 2.321(5) . ?
Mo2 C12 2.326(5) . ?
Mo2 C11 2.334(5) . ?
Mo2 C9 2.337(5) . ?
Mo2 C10 2.338(5) . ?
Mo2 C15 2.459(4) . ?
Mo2 P1 2.5376(13) . ?
P1 C13 1.857(5) . ?
O1 C1 1.167(6) . ?
O2 C2 1.170(6) . ?
C3 C4 1.411(7) . ?
C3 C7 1.419(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.421(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.419(7) . ?
C8 C12 1.432(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.429(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.414(6) . ?
C14 C19 1.424(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(6) . ?
C15 C20 1.550(6) . ?
C16 C17 1.439(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.421(7) . ?
C17 C24 1.538(6) . ?
C18 C19 1.432(6) . ?
C18 H18 0.9300 . ?
C19 C28 1.532(6) . ?
C20 C22 1.528(7) . ?
C20 C23 1.527(7) . ?
C20 C21 1.551(7) . ?
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 . ?
C24 C25 1.528(7) . ?
C24 C26 1.529(7) . ?
C24 C27 1.540(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.528(7) . ?
C28 C31 1.531(7) . ?
C28 C30 1.535(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C1 Mo1 C2 77.5(2) . . ?
C1 Mo1 P1 87.26(15) . . ?
C2 Mo1 P1 89.82(15) . . ?
C1 Mo1 C3 102.6(2) . . ?
C2 Mo1 C3 152.46(19) . . ?
P1 Mo1 C3 117.72(13) . . ?
C1 Mo1 C7 134.1(2) . . ?
C2 Mo1 C7 147.0(2) . . ?
P1 Mo1 C7 99.27(15) . . ?
C3 Mo1 C7 34.9(2) . . ?
C1 Mo1 C4 98.83(19) . . ?
C2 Mo1 C4 117.93(19) . . ?
P1 Mo1 C4 152.24(13) . . ?
C3 Mo1 C4 34.52(18) . . ?
C7 Mo1 C4 57.41(19) . . ?
C1 Mo1 C6 155.3(2) . . ?
C2 Mo1 C6 113.1(2) . . ?
P1 Mo1 C6 114.05(15) . . ?
C3 Mo1 C6 57.4(2) . . ?
C7 Mo1 C6 34.6(2) . . ?
C4 Mo1 C6 56.53(19) . . ?
C1 Mo1 C5 125.0(2) . . ?
C2 Mo1 C5 99.95(19) . . ?
P1 Mo1 C5 147.57(15) . . ?
C3 Mo1 C5 56.92(18) . . ?
C7 Mo1 C5 57.08(19) . . ?
C4 Mo1 C5 33.72(19) . . ?
C6 Mo1 C5 33.9(2) . . ?
C17 Mo2 C19 67.42(17) . . ?
C17 Mo2 C18 36.51(17) . . ?
C19 Mo2 C18 36.80(17) . . ?
C17 Mo2 C8 96.71(18) . . ?
C19 Mo2 C8 96.67(18) . . ?
C18 Mo2 C8 82.72(18) . . ?
C17 Mo2 C14 76.79(17) . . ?
C19 Mo2 C14 36.34(17) . . ?
C18 Mo2 C14 63.70(16) . . ?
C8 Mo2 C14 131.84(18) . . ?
C17 Mo2 C16 36.60(16) . . ?
C19 Mo2 C16 77.77(16) . . ?
C18 Mo2 C16 64.25(17) . . ?
C8 Mo2 C16 131.83(18) . . ?
C14 Mo2 C16 63.48(16) . . ?
C17 Mo2 C12 129.73(19) . . ?
C19 Mo2 C12 95.84(18) . . ?
C18 Mo2 C12 103.40(19) . . ?
C8 Mo2 C12 36.06(19) . . ?
C14 Mo2 C12 117.82(18) . . ?
C16 Mo2 C12 166.29(19) . . ?
C17 Mo2 C11 151.13(17) . . ?
C19 Mo2 C11 125.89(18) . . ?
C18 Mo2 C11 137.94(18) . . ?
C8 Mo2 C11 58.73(19) . . ?
C14 Mo2 C11 130.16(17) . . ?
C16 Mo2 C11 155.43(18) . . ?
C12 Mo2 C11 35.04(19) . . ?
C17 Mo2 C9 92.68(17) . . ?
C19 Mo2 C9 127.65(18) . . ?
C18 Mo2 C9 100.22(17) . . ?
C8 Mo2 C9 35.64(18) . . ?
C14 Mo2 C9 163.39(18) . . ?
C16 Mo2 C9 114.81(16) . . ?
C12 Mo2 C9 59.58(18) . . ?
C11 Mo2 C9 58.63(18) . . ?
C17 Mo2 C10 120.66(17) . . ?
C19 Mo2 C10 153.92(18) . . ?
C18 Mo2 C10 135.17(17) . . ?
C8 Mo2 C10 58.94(18) . . ?
C14 Mo2 C10 160.60(17) . . ?
C16 Mo2 C10 124.45(17) . . ?
C12 Mo2 C10 59.33(19) . . ?
C11 Mo2 C10 35.61(18) . . ?
C9 Mo2 C10 34.96(18) . . ?
C17 Mo2 C15 62.79(16) . . ?
C19 Mo2 C15 63.37(16) . . ?
C18 Mo2 C15 72.35(16) . . ?
C8 Mo2 C15 155.07(18) . . ?
C14 Mo2 C15 34.33(15) . . ?
C16 Mo2 C15 34.04(15) . . ?
C12 Mo2 C15 151.41(17) . . ?
C11 Mo2 C15 144.66(17) . . ?
C9 Mo2 C15 148.53(16) . . ?
C10 Mo2 C15 142.63(17) . . ?
C17 Mo2 P1 127.50(12) . . ?
C19 Mo2 P1 118.49(13) . . ?
C18 Mo2 P1 145.84(12) . . ?
C8 Mo2 P1 130.51(15) . . ?
C14 Mo2 P1 84.56(12) . . ?
C16 Mo2 P1 91.25(12) . . ?
C12 Mo2 P1 102.45(15) . . ?
C11 Mo2 P1 72.23(14) . . ?
C9 Mo2 P1 112.03(14) . . ?
C10 Mo2 P1 77.86(13) . . ?
C15 Mo2 P1 74.24(11) . . ?
C13 P1 Mo1 118.41(18) . . ?
C13 P1 Mo2 106.48(18) . . ?
Mo1 P1 Mo2 134.07(6) . . ?
O1 C1 Mo1 177.8(4) . . ?
O2 C2 Mo1 176.4(4) . . ?
C4 C3 C7 108.0(5) . . ?
C4 C3 Mo1 74.4(3) . . ?
C7 C3 Mo1 73.1(3) . . ?
C4 C3 H3 126.0 . . ?
C7 C3 H3 126.0 . . ?
Mo1 C3 H3 118.5 . . ?
C5 C4 C3 108.3(5) . . ?
C5 C4 Mo1 74.0(3) . . ?
C3 C4 Mo1 71.1(3) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Mo1 C4 H4 120.8 . . ?
C4 C5 C6 108.4(5) . . ?
C4 C5 Mo1 72.3(3) . . ?
C6 C5 Mo1 72.4(3) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 H5 125.8 . . ?
Mo1 C5 H5 121.3 . . ?
C5 C6 C7 108.2(5) . . ?
C5 C6 Mo1 73.7(3) . . ?
C7 C6 Mo1 71.4(3) . . ?
C5 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Mo1 C6 H6 120.7 . . ?
C3 C7 C6 107.1(5) . . ?
C3 C7 Mo1 72.0(3) . . ?
C6 C7 Mo1 74.0(3) . . ?
C3 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Mo1 C7 H7 119.5 . . ?
C9 C8 C12 108.7(5) . . ?
C9 C8 Mo2 73.6(3) . . ?
C12 C8 Mo2 73.0(3) . . ?
C9 C8 H8 125.7 . . ?
C12 C8 H8 125.7 . . ?
Mo2 C8 H8 119.5 . . ?
C10 C9 C8 107.8(4) . . ?
C10 C9 Mo2 72.6(3) . . ?
C8 C9 Mo2 70.7(3) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Mo2 C9 H9 122.3 . . ?
C9 C10 C11 107.6(5) . . ?
C9 C10 Mo2 72.5(3) . . ?
C11 C10 Mo2 72.0(3) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 H10 126.2 . . ?
Mo2 C10 H10 121.1 . . ?
C12 C11 C10 109.2(5) . . ?
C12 C11 Mo2 72.2(3) . . ?
C10 C11 Mo2 72.4(3) . . ?
C12 C11 H11 125.4 . . ?
C10 C11 H11 125.4 . . ?
Mo2 C11 H11 121.7 . . ?
C11 C12 C8 106.6(5) . . ?
C11 C12 Mo2 72.8(3) . . ?
C8 C12 Mo2 71.0(3) . . ?
C11 C12 H12 126.7 . . ?
C8 C12 H12 126.7 . . ?
Mo2 C12 H12 121.3 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 122.2(4) . . ?
C15 C14 Mo2 78.8(3) . . ?
C19 C14 Mo2 70.1(3) . . ?
C15 C14 H14 118.9 . . ?
C19 C14 H14 118.9 . . ?
Mo2 C14 H14 123.6 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 C20 119.0(4) . . ?
C14 C15 C20 120.6(4) . . ?
C16 C15 Mo2 67.6(3) . . ?
C14 C15 Mo2 66.9(2) . . ?
C20 C15 Mo2 149.8(3) . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 Mo2 78.4(3) . . ?
C17 C16 Mo2 69.3(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
Mo2 C16 H16 123.7 . . ?
C18 C17 C16 117.6(4) . . ?
C18 C17 C24 122.3(4) . . ?
C16 C17 C24 118.1(4) . . ?
C18 C17 Mo2 72.5(3) . . ?
C16 C17 Mo2 74.1(3) . . ?
C24 C17 Mo2 137.6(3) . . ?
C17 C18 C19 123.0(4) . . ?
C17 C18 Mo2 71.0(3) . . ?
C19 C18 Mo2 70.9(3) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
Mo2 C18 H18 133.1 . . ?
C14 C19 C18 115.7(4) . . ?
C14 C19 C28 119.4(4) . . ?
C18 C19 C28 123.4(4) . . ?
C14 C19 Mo2 73.6(3) . . ?
C18 C19 Mo2 72.3(3) . . ?
C28 C19 Mo2 135.3(3) . . ?
C22 C20 C23 108.0(4) . . ?
C22 C20 C15 116.1(4) . . ?
C23 C20 C15 113.9(4) . . ?
C22 C20 C21 107.8(4) . . ?
C23 C20 C21 108.0(4) . . ?
C15 C20 C21 102.6(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 C17 111.7(4) . . ?
C25 C24 C26 108.4(4) . . ?
C17 C24 C26 112.6(4) . . ?
C25 C24 C27 109.4(4) . . ?
C17 C24 C27 106.1(4) . . ?
C26 C24 C27 108.5(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 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C28 C29 112.0(4) . . ?
C19 C28 C31 106.0(4) . . ?
C29 C28 C31 109.6(4) . . ?
C19 C28 C30 111.9(4) . . ?
C29 C28 C30 109.0(4) . . ?
C31 C28 C30 108.2(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran and petroleum ether'
_chemical_properties_physical    ', Air-sensitive'
