# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound3b
_database_code_depnum_ccdc_archive 'CCDC 1518225'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H53 Mo2 N O4 P2 S'
_chemical_formula_sum            'C40 H53 Mo2 N O4 P2 S'
_chemical_formula_weight         897.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 1 21/a 1'
_space_group_name_Hall           '-P 2yab'

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

_cell_length_a                   13.67660(10)
_cell_length_b                   15.4391(2)
_cell_length_c                   22.8288(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.5280(10)
_cell_angle_gamma                90
_cell_volume                     4666.27(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.00(10)
_cell_measurement_reflns_used    20504
_cell_measurement_theta_min      2.8598
_cell_measurement_theta_max      74.4526
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.739
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_T_min  0.70212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            42732
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.492
_diffrn_reflns_theta_max         74.624
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9350
_reflns_number_gt                8015
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+2.1469P] 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         9350
_refine_ls_number_parameters     450
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.056

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 0.67221(2) 0.72727(2) 0.58194(2) 0.03977(7) Uani 1 1 d . . . . .
Mo2 Mo 0.98929(2) 0.54393(2) 0.79729(2) 0.04927(7) Uani 1 1 d . . . . .
P1 P 0.85421(5) 0.57806(4) 0.64178(3) 0.03787(13) Uani 1 1 d . . . . .
P2 P 0.65983(5) 0.86556(4) 0.52578(3) 0.04168(14) Uani 1 1 d . . . . .
S1 S 0.90127(6) 0.42497(4) 0.72613(3) 0.05285(17) Uani 1 1 d . . . . .
N1 N 0.7239(2) 0.45140(16) 0.63924(11) 0.0546(6) Uani 1 1 d . . . . .
O1 O 0.77584(16) 0.68451(14) 0.47816(9) 0.0543(5) Uani 1 1 d . . . . .
O2 O 0.7971(2) 0.85865(16) 0.67671(11) 0.0761(7) Uani 1 1 d . . . . .
O3 O 0.77680(14) 0.64645(12) 0.64513(8) 0.0454(4) Uani 1 1 d . . . . .
O4 O 0.88543(13) 0.56472(11) 0.58470(8) 0.0421(4) Uani 1 1 d . . . . .
C1 C 0.74634(19) 0.70130(17) 0.51969(12) 0.0421(5) Uani 1 1 d . . . . .
C2 C 0.7529(2) 0.8120(2) 0.64072(14) 0.0531(7) Uani 1 1 d . . . . .
C3 C 0.8118(2) 0.47642(17) 0.66788(12) 0.0445(6) Uani 1 1 d . . . . .
C4 C 0.5588(2) 0.61473(19) 0.55159(16) 0.0547(7) Uani 1 1 d . . . . .
H4 H 0.577995 0.565094 0.534254 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5184(2) 0.6915(2) 0.52067(15) 0.0542(7) Uani 1 1 d . . . . .
H5 H 0.505592 0.701358 0.479249 0.065 Uiso 1 1 calc R U . . .
C6 C 0.5011(2) 0.7506(2) 0.56466(17) 0.0580(8) Uani 1 1 d . . . . .
H6 H 0.475815 0.806575 0.557194 0.070 Uiso 1 1 calc R U . . .
C7 C 0.5289(2) 0.7098(2) 0.62150(17) 0.0624(8) Uani 1 1 d . . . . .
H7 H 0.524298 0.733517 0.658163 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5644(2) 0.6276(2) 0.61304(17) 0.0601(8) Uani 1 1 d . . . . .
H8 H 0.588194 0.587283 0.643545 0.072 Uiso 1 1 calc R U . . .
C9 C 0.9624(2) 0.60401(18) 0.70256(11) 0.0440(6) Uani 1 1 d . . . . .
C10 C 1.0604(2) 0.5636(2) 0.71534(13) 0.0584(8) Uani 1 1 d . . . . .
H10 H 1.078989 0.517364 0.694354 0.070 Uiso 1 1 calc R U . . .
C11 C 1.1224(3) 0.6061(3) 0.76463(15) 0.0738(11) Uani 1 1 d . . . . .
H11 H 1.189838 0.593303 0.782236 0.089 Uiso 1 1 calc R U . . .
C12 C 1.0652(3) 0.6719(3) 0.78328(15) 0.0694(10) Uani 1 1 d . . . . .
H12 H 1.088446 0.709070 0.815843 0.083 Uiso 1 1 calc R U . . .
C13 C 0.9667(2) 0.67203(19) 0.74438(12) 0.0533(7) Uani 1 1 d . . . . .
H13 H 0.914581 0.709893 0.746071 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6678(6) 0.3813(4) 0.6487(3) 0.0461(16) Uiso 0.5 1 d . . P A 1
C15 C 0.7124(7) 0.3010(6) 0.6506(4) 0.062(2) Uiso 0.5 1 d . . P A 1
H15 H 0.776742 0.297143 0.644178 0.074 Uiso 0.5 1 calc R U P A 1
C16 C 0.6634(8) 0.2236(6) 0.6620(4) 0.071(2) Uiso 0.5 1 d . . P A 1
H16 H 0.693609 0.169442 0.663254 0.086 Uiso 0.5 1 calc R U P A 1
C17 C 0.5711(6) 0.2343(7) 0.6708(3) 0.0624(17) Uiso 0.5 1 d . . P A 1
H17 H 0.538399 0.186155 0.681357 0.075 Uiso 0.5 1 calc R U P A 1
C18 C 0.5211(8) 0.3140(6) 0.6650(4) 0.081(2) Uiso 0.5 1 d . . P A 1
H18 H 0.455807 0.317836 0.669959 0.097 Uiso 0.5 1 calc R U P A 1
C19 C 0.5705(7) 0.3879(6) 0.6517(4) 0.072(2) Uiso 0.5 1 d . . P A 1
H19 H 0.536988 0.440801 0.644986 0.086 Uiso 0.5 1 calc R U P A 1
C18B C 0.5515(7) 0.2794(7) 0.6741(3) 0.0642(17) Uiso 0.5 1 d . . P A 2
H18B H 0.487436 0.276869 0.681125 0.077 Uiso 0.5 1 calc R U P A 2
C17B C 0.6074(7) 0.2071(5) 0.6725(3) 0.0597(17) Uiso 0.5 1 d . . P A 2
H17B H 0.580339 0.153948 0.679368 0.072 Uiso 0.5 1 calc R U P A 2
C14B C 0.6941(5) 0.3621(5) 0.6535(3) 0.0433(15) Uiso 0.5 1 d . . P A 2
C15B C 0.7464(7) 0.2870(5) 0.6534(3) 0.0584(18) Uiso 0.5 1 d . . P A 2
H15B H 0.811543 0.289256 0.648117 0.070 Uiso 0.5 1 calc R U P A 2
C19B C 0.5971(6) 0.3593(5) 0.6644(3) 0.0628(18) Uiso 0.5 1 d . . P A 2
H19B H 0.562112 0.410702 0.665306 0.075 Uiso 0.5 1 calc R U P A 2
C16B C 0.7048(7) 0.2079(5) 0.6610(4) 0.0676(19) Uiso 0.5 1 d . . P A 2
H16B H 0.739347 0.156593 0.658595 0.081 Uiso 0.5 1 calc R U P A 2
C20 C 1.0429(3) 0.5907(2) 0.89827(14) 0.0701(9) Uani 1 1 d . . . . .
C21 C 0.9379(3) 0.5995(2) 0.87458(14) 0.0674(9) Uani 1 1 d . . . . .
H21 H 0.909078 0.654290 0.872503 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8747(3) 0.5271(2) 0.85378(14) 0.0670(9) Uani 1 1 d . . . . .
C23 C 0.9238(3) 0.4468(2) 0.85493(15) 0.0696(10) Uani 1 1 d . . . . .
H23 H 0.883910 0.397372 0.846576 0.084 Uiso 1 1 calc R U . . .
C24 C 1.0291(4) 0.4364(2) 0.86784(15) 0.0746(11) Uani 1 1 d . . . . .
C25 C 1.0880(3) 0.5115(3) 0.88803(14) 0.0740(10) Uani 1 1 d . . . . .
H25 H 1.157878 0.508573 0.894665 0.089 Uiso 1 1 calc R U . . .
C26 C 1.1074(4) 0.6624(3) 0.93734(17) 0.0924(14) Uani 1 1 d . . . . .
C27 C 1.0556(5) 0.7497(3) 0.9310(2) 0.1129(18) Uani 1 1 d . . . . .
H27A H 1.099319 0.791402 0.955821 0.169 Uiso 1 1 calc R U . . .
H27B H 0.994022 0.745293 0.943770 0.169 Uiso 1 1 calc R U . . .
H27C H 1.040604 0.767909 0.889518 0.169 Uiso 1 1 calc R U . . .
C28 C 1.2137(4) 0.6693(4) 0.9287(2) 0.1140(18) Uani 1 1 d . . . . .
H28A H 1.210525 0.687988 0.888148 0.171 Uiso 1 1 calc R U . . .
H28B H 1.246093 0.613802 0.935600 0.171 Uiso 1 1 calc R U . . .
H28C H 1.251606 0.710617 0.956883 0.171 Uiso 1 1 calc R U . . .
C29 C 1.1181(6) 0.6293(4) 1.00303(19) 0.150(3) Uani 1 1 d . . . . .
H29A H 1.147295 0.674021 1.031255 0.225 Uiso 1 1 calc R U . . .
H29B H 1.160946 0.579159 1.010132 0.225 Uiso 1 1 calc R U . . .
H29C H 1.052684 0.614365 1.008240 0.225 Uiso 1 1 calc R U . . .
C30 C 0.7589(4) 0.5362(3) 0.83923(19) 0.0856(12) Uani 1 1 d . . . . .
C31 C 0.7232(3) 0.6072(4) 0.7924(2) 0.1024(16) Uani 1 1 d . . . . .
H31A H 0.754677 0.661049 0.807629 0.154 Uiso 1 1 calc R U . . .
H31B H 0.651179 0.613020 0.784465 0.154 Uiso 1 1 calc R U . . .
H31C H 0.741229 0.592327 0.755660 0.154 Uiso 1 1 calc R U . . .
C32 C 0.7293(4) 0.5627(4) 0.8982(2) 0.1026(16) Uani 1 1 d . . . . .
H32A H 0.754097 0.520229 0.928992 0.154 Uiso 1 1 calc R U . . .
H32B H 0.657070 0.566271 0.890330 0.154 Uiso 1 1 calc R U . . .
H32C H 0.758345 0.618126 0.911568 0.154 Uiso 1 1 calc R U . . .
C33 C 0.7061(4) 0.4508(4) 0.8173(3) 0.121(2) Uani 1 1 d . . . . .
H33A H 0.725917 0.431487 0.781980 0.182 Uiso 1 1 calc R U . . .
H33B H 0.634218 0.459186 0.807400 0.182 Uiso 1 1 calc R U . . .
H33C H 0.724765 0.408056 0.848621 0.182 Uiso 1 1 calc R U . . .
C34 C 1.0622(7) 0.3389(6) 0.8684(4) 0.068(2) Uiso 0.5 1 d . . P B 1
C35 C 1.1420(7) 0.3390(6) 0.8312(4) 0.078(2) Uiso 0.5 1 d . . P B 1
H35A H 1.110296 0.353353 0.789921 0.118 Uiso 0.5 1 calc R U P B 1
H35B H 1.193210 0.381086 0.847679 0.118 Uiso 0.5 1 calc R U P B 1
H35C H 1.172195 0.282628 0.832976 0.118 Uiso 0.5 1 calc R U P B 1
C36 C 0.9858(9) 0.2702(7) 0.8446(5) 0.099(3) Uiso 0.5 1 d . . P B 1
H36A H 0.952458 0.282592 0.803141 0.149 Uiso 0.5 1 calc R U P B 1
H36B H 1.018808 0.215004 0.846961 0.149 Uiso 0.5 1 calc R U P B 1
H36C H 0.936858 0.268901 0.868236 0.149 Uiso 0.5 1 calc R U P B 1
C37 C 1.1127(8) 0.3161(7) 0.9342(4) 0.090(3) Uiso 0.5 1 d . . P B 1
H37A H 1.063039 0.316038 0.957313 0.136 Uiso 0.5 1 calc R U P B 1
H37B H 1.142937 0.259710 0.935892 0.136 Uiso 0.5 1 calc R U P B 1
H37C H 1.163952 0.358168 0.950595 0.136 Uiso 0.5 1 calc R U P B 1
C34B C 1.0992(6) 0.3549(5) 0.8692(3) 0.0635(19) Uiso 0.5 1 d D . P B 2
C35B C 1.1761(7) 0.3623(6) 0.8312(4) 0.073(2) Uiso 0.5 1 d D . P B 2
H35D H 1.221114 0.409656 0.845674 0.109 Uiso 0.5 1 calc R U P B 2
H35E H 1.214159 0.309467 0.834223 0.109 Uiso 0.5 1 calc R U P B 2
H35F H 1.141437 0.372275 0.789638 0.109 Uiso 0.5 1 calc R U P B 2
C36B C 1.0294(8) 0.2802(6) 0.8457(4) 0.081(2) Uiso 0.5 1 d D . P B 2
H36D H 0.980616 0.274903 0.869284 0.121 Uiso 0.5 1 calc R U P B 2
H36E H 0.995213 0.290533 0.804155 0.121 Uiso 0.5 1 calc R U P B 2
H36F H 1.067934 0.227726 0.848741 0.121 Uiso 0.5 1 calc R U P B 2
C37B C 1.1586(7) 0.3368(6) 0.9353(4) 0.078(2) Uiso 0.5 1 d D . P B 2
H37D H 1.202937 0.384520 0.950056 0.117 Uiso 0.5 1 calc R U P B 2
H37E H 1.112081 0.329746 0.960216 0.117 Uiso 0.5 1 calc R U P B 2
H37F H 1.197672 0.284816 0.936630 0.117 Uiso 0.5 1 calc R U P B 2
C38 C 0.6190(2) 0.96113(18) 0.55993(14) 0.0512(6) Uani 1 1 d . . . . .
H38A H 0.667262 0.974037 0.597342 0.077 Uiso 1 1 calc R U . . .
H38B H 0.554247 0.950323 0.567599 0.077 Uiso 1 1 calc R U . . .
H38C H 0.614100 1.009417 0.532849 0.077 Uiso 1 1 calc R U . . .
C39 C 0.7775(2) 0.90352(19) 0.51150(14) 0.0506(6) Uani 1 1 d . . . . .
H39A H 0.801167 0.862054 0.486870 0.076 Uiso 1 1 calc R U . . .
H39B H 0.827189 0.910387 0.549257 0.076 Uiso 1 1 calc R U . . .
H39C H 0.766428 0.958171 0.490834 0.076 Uiso 1 1 calc R U . . .
C40 C 0.5746(2) 0.8642(2) 0.45101(14) 0.0537(7) Uani 1 1 d . . . . .
H40A H 0.577507 0.918946 0.431614 0.081 Uiso 1 1 calc R U . . .
H40B H 0.506978 0.853905 0.454297 0.081 Uiso 1 1 calc R U . . .
H40C H 0.594188 0.818907 0.427434 0.081 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 1.983(3) . ?
Mo1 C2 1.997(3) . ?
Mo1 O3 2.1562(18) . ?
Mo1 C5 2.283(3) . ?
Mo1 C6 2.302(3) . ?
Mo1 C4 2.317(3) . ?
Mo1 C8 2.361(3) . ?
Mo1 C7 2.371(3) . ?
Mo1 P2 2.4741(7) . ?
Mo2 C25 2.227(3) . ?
Mo2 C21 2.228(3) . ?
Mo2 C24 2.282(3) . ?
Mo2 C22 2.280(3) . ?
Mo2 C12 2.291(3) . ?
Mo2 C9 2.297(2) . ?
Mo2 C13 2.298(3) . ?
Mo2 C23 2.318(3) . ?
Mo2 C10 2.335(3) . ?
Mo2 C11 2.339(3) . ?
Mo2 C20 2.350(3) . ?
Mo2 S1 2.5455(8) . ?
P1 O4 1.4839(18) . ?
P1 O3 1.5107(18) . ?
P1 C9 1.801(3) . ?
P1 C3 1.824(3) . ?
P2 C40 1.810(3) . ?
P2 C39 1.818(3) . ?
P2 C38 1.821(3) . ?
S1 C3 1.755(3) . ?
N1 C3 1.276(4) . ?
N1 C14 1.374(7) . ?
N1 C14B 1.496(7) . ?
O1 C1 1.149(3) . ?
O2 C2 1.144(4) . ?
C4 C8 1.400(5) . ?
C4 C5 1.419(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C13 1.411(4) . ?
C9 C10 1.441(4) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.415(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.378(11) . ?
C14 C19 1.353(11) . ?
C15 C16 1.425(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.338(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C18B C17B 1.359(11) . ?
C18B C19B 1.424(11) . ?
C18B H18B 0.9300 . ?
C17B C16B 1.421(12) . ?
C17B H17B 0.9300 . ?
C14B C15B 1.363(11) . ?
C14B C19B 1.410(10) . ?
C15B C16B 1.376(11) . ?
C15B H15B 0.9300 . ?
C19B H19B 0.9300 . ?
C16B H16B 0.9300 . ?
C20 C25 1.415(5) . ?
C20 C21 1.408(5) . ?
C20 C26 1.552(6) . ?
C21 C22 1.420(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.406(5) . ?
C22 C30 1.541(6) . ?
C23 C24 1.405(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.421(6) . ?
C24 C34B 1.577(9) . ?
C24 C34 1.570(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.513(7) . ?
C26 C28 1.518(7) . ?
C26 C29 1.556(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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 C31 1.523(7) . ?
C30 C33 1.527(7) . ?
C30 C32 1.555(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C37 1.529(12) . ?
C34 C35 1.540(12) . ?
C34 C36 1.493(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C34B C36B 1.507(11) . ?
C34B C35B 1.528(10) . ?
C34B C37B 1.549(10) . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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 108.57(12) . . ?
C1 Mo1 O3 89.41(9) . . ?
C2 Mo1 O3 76.56(10) . . ?
C1 Mo1 C5 94.04(11) . . ?
C2 Mo1 C5 147.05(11) . . ?
O3 Mo1 C5 128.67(9) . . ?
C1 Mo1 C6 126.13(12) . . ?
C2 Mo1 C6 112.28(12) . . ?
O3 Mo1 C6 132.89(10) . . ?
C5 Mo1 C6 36.08(12) . . ?
C1 Mo1 C4 93.35(11) . . ?
C2 Mo1 C4 155.25(12) . . ?
O3 Mo1 C4 92.76(10) . . ?
C5 Mo1 C4 35.94(11) . . ?
C6 Mo1 C4 59.38(11) . . ?
C1 Mo1 C8 123.65(11) . . ?
C2 Mo1 C8 120.44(13) . . ?
O3 Mo1 C8 77.36(10) . . ?
C5 Mo1 C8 58.49(12) . . ?
C6 Mo1 C8 57.90(11) . . ?
C4 Mo1 C8 34.81(12) . . ?
C1 Mo1 C7 150.51(12) . . ?
C2 Mo1 C7 100.89(13) . . ?
O3 Mo1 C7 98.76(10) . . ?
C5 Mo1 C7 58.85(12) . . ?
C6 Mo1 C7 35.00(12) . . ?
C4 Mo1 C7 58.18(11) . . ?
C8 Mo1 C7 34.15(11) . . ?
C1 Mo1 P2 77.53(8) . . ?
C2 Mo1 P2 74.76(9) . . ?
O3 Mo1 P2 142.54(6) . . ?
C5 Mo1 P2 87.61(8) . . ?
C6 Mo1 P2 80.88(8) . . ?
C4 Mo1 P2 122.59(8) . . ?
C8 Mo1 P2 138.73(8) . . ?
C7 Mo1 P2 109.88(9) . . ?
C25 Mo2 C21 65.68(14) . . ?
C25 Mo2 C24 36.72(15) . . ?
C21 Mo2 C24 77.76(14) . . ?
C25 Mo2 C22 77.92(14) . . ?
C21 Mo2 C22 36.68(13) . . ?
C24 Mo2 C22 66.05(15) . . ?
C25 Mo2 C12 97.66(14) . . ?
C21 Mo2 C12 91.31(14) . . ?
C24 Mo2 C12 133.60(15) . . ?
C22 Mo2 C12 125.25(14) . . ?
C25 Mo2 C9 152.02(13) . . ?
C21 Mo2 C9 125.62(12) . . ?
C24 Mo2 C9 155.79(12) . . ?
C22 Mo2 C9 127.46(12) . . ?
C12 Mo2 C9 59.43(10) . . ?
C25 Mo2 C13 130.73(14) . . ?
C21 Mo2 C13 93.30(12) . . ?
C24 Mo2 C13 166.96(13) . . ?
C22 Mo2 C13 112.01(13) . . ?
C12 Mo2 C13 35.93(12) . . ?
C9 Mo2 C13 35.76(10) . . ?
C25 Mo2 C23 63.72(15) . . ?
C21 Mo2 C23 63.62(13) . . ?
C24 Mo2 C23 35.57(15) . . ?
C22 Mo2 C23 35.60(13) . . ?
C12 Mo2 C23 152.89(13) . . ?
C9 Mo2 C23 143.36(12) . . ?
C13 Mo2 C23 146.62(14) . . ?
C25 Mo2 C10 119.81(13) . . ?
C21 Mo2 C10 149.54(13) . . ?
C24 Mo2 C10 125.91(14) . . ?
C22 Mo2 C10 162.08(12) . . ?
C12 Mo2 C10 58.76(13) . . ?
C9 Mo2 C10 36.23(10) . . ?
C13 Mo2 C10 59.66(12) . . ?
C23 Mo2 C10 146.83(13) . . ?
C25 Mo2 C11 92.85(14) . . ?
C21 Mo2 C11 121.33(15) . . ?
C24 Mo2 C11 117.15(16) . . ?
C22 Mo2 C11 158.01(14) . . ?
C12 Mo2 C11 35.48(15) . . ?
C9 Mo2 C11 59.19(10) . . ?
C13 Mo2 C11 59.48(13) . . ?
C23 Mo2 C11 152.71(14) . . ?
C10 Mo2 C11 34.63(12) . . ?
C25 Mo2 C20 35.89(14) . . ?
C21 Mo2 C20 35.70(14) . . ?
C24 Mo2 C20 64.58(13) . . ?
C22 Mo2 C20 64.52(14) . . ?
C12 Mo2 C20 80.29(13) . . ?
C9 Mo2 C20 137.43(12) . . ?
C13 Mo2 C20 102.65(11) . . ?
C23 Mo2 C20 73.24(13) . . ?
C10 Mo2 C20 130.98(13) . . ?
C11 Mo2 C20 96.35(13) . . ?
C25 Mo2 S1 120.71(12) . . ?
C21 Mo2 S1 126.18(11) . . ?
C24 Mo2 S1 85.21(11) . . ?
C22 Mo2 S1 89.80(10) . . ?
C12 Mo2 S1 133.73(9) . . ?
C9 Mo2 S1 75.64(7) . . ?
C13 Mo2 S1 107.81(7) . . ?
C23 Mo2 S1 72.99(10) . . ?
C10 Mo2 S1 78.93(9) . . ?
C11 Mo2 S1 111.95(10) . . ?
C20 Mo2 S1 145.96(9) . . ?
O4 P1 O3 120.07(10) . . ?
O4 P1 C9 110.22(11) . . ?
O3 P1 C9 104.84(12) . . ?
O4 P1 C3 110.64(11) . . ?
O3 P1 C3 107.49(12) . . ?
C9 P1 C3 101.93(12) . . ?
C40 P2 C39 102.97(14) . . ?
C40 P2 C38 102.68(14) . . ?
C39 P2 C38 101.29(14) . . ?
C40 P2 Mo1 115.01(10) . . ?
C39 P2 Mo1 115.00(10) . . ?
C38 P2 Mo1 117.77(10) . . ?
C3 S1 Mo2 106.58(9) . . ?
C3 N1 C14 130.5(4) . . ?
C3 N1 C14B 116.1(4) . . ?
P1 O3 Mo1 136.58(11) . . ?
O1 C1 Mo1 170.2(2) . . ?
O2 C2 Mo1 176.4(3) . . ?
N1 C3 S1 129.8(2) . . ?
N1 C3 P1 115.4(2) . . ?
S1 C3 P1 114.74(15) . . ?
C8 C4 C5 107.2(3) . . ?
C8 C4 Mo1 74.32(18) . . ?
C5 C4 Mo1 70.73(16) . . ?
C8 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
Mo1 C4 H4 120.4 . . ?
C4 C5 C6 107.4(3) . . ?
C4 C5 Mo1 73.33(17) . . ?
C6 C5 Mo1 72.71(17) . . ?
C4 C5 H5 126.3 . . ?
C6 C5 H5 126.3 . . ?
Mo1 C5 H5 119.5 . . ?
C7 C6 C5 108.1(3) . . ?
C7 C6 Mo1 75.17(17) . . ?
C5 C6 Mo1 71.21(15) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
Mo1 C6 H6 119.5 . . ?
C8 C7 C6 107.7(3) . . ?
C8 C7 Mo1 72.53(16) . . ?
C6 C7 Mo1 69.83(16) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Mo1 C7 H7 123.1 . . ?
C7 C8 C4 109.6(3) . . ?
C7 C8 Mo1 73.32(18) . . ?
C4 C8 Mo1 70.87(16) . . ?
C7 C8 H8 125.2 . . ?
C4 C8 H8 125.2 . . ?
Mo1 C8 H8 122.2 . . ?
C13 C9 C10 107.8(3) . . ?
C13 C9 P1 125.0(2) . . ?
C10 C9 P1 127.1(2) . . ?
C13 C9 Mo2 72.16(15) . . ?
C10 C9 Mo2 73.34(15) . . ?
P1 C9 Mo2 122.83(13) . . ?
C11 C10 C9 107.9(3) . . ?
C11 C10 Mo2 72.85(18) . . ?
C9 C10 Mo2 70.43(15) . . ?
C11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Mo2 C10 H10 122.4 . . ?
C10 C11 C12 108.2(3) . . ?
C10 C11 Mo2 72.52(19) . . ?
C12 C11 Mo2 70.39(19) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 H11 125.9 . . ?
Mo2 C11 H11 122.8 . . ?
C11 C12 C13 108.9(3) . . ?
C11 C12 Mo2 74.1(2) . . ?
C13 C12 Mo2 72.29(18) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 H12 125.5 . . ?
Mo2 C12 H12 119.8 . . ?
C9 C13 C12 107.2(3) . . ?
C9 C13 Mo2 72.08(15) . . ?
C12 C13 Mo2 71.77(18) . . ?
C9 C13 H13 126.4 . . ?
C12 C13 H13 126.4 . . ?
Mo2 C13 H13 121.5 . . ?
C15 C14 N1 117.0(6) . . ?
C15 C14 C19 119.9(7) . . ?
N1 C14 C19 122.9(7) . . ?
C14 C15 C16 122.4(8) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 115.4(9) . . ?
C17 C16 H16 122.3 . . ?
C15 C16 H16 122.3 . . ?
C16 C17 C18 123.5(8) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C19 C18 C17 119.2(9) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C14 119.0(9) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
C17B C18B C19B 115.8(7) . . ?
C17B C18B H18B 122.1 . . ?
C19B C18B H18B 122.1 . . ?
C18B C17B C16B 124.0(8) . . ?
C18B C17B H17B 118.0 . . ?
C16B C17B H17B 118.0 . . ?
C15B C14B C19B 119.4(7) . . ?
C15B C14B N1 127.7(6) . . ?
C19B C14B N1 112.8(6) . . ?
C14B C15B C16B 121.5(8) . . ?
C14B C15B H15B 119.3 . . ?
C16B C15B H15B 119.3 . . ?
C18B C19B C14B 121.5(8) . . ?
C18B C19B H19B 119.2 . . ?
C14B C19B H19B 119.2 . . ?
C15B C16B C17B 117.7(8) . . ?
C15B C16B H16B 121.1 . . ?
C17B C16B H16B 121.1 . . ?
C25 C20 C21 117.7(4) . . ?
C25 C20 C26 120.2(4) . . ?
C21 C20 C26 122.1(4) . . ?
C25 C20 Mo2 67.32(18) . . ?
C21 C20 Mo2 67.41(18) . . ?
C26 C20 Mo2 140.9(3) . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 Mo2 76.9(2) . . ?
C22 C21 Mo2 73.65(18) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
Mo2 C21 H21 121.6 . . ?
C21 C22 C23 116.1(4) . . ?
C21 C22 C30 120.4(4) . . ?
C23 C22 C30 123.0(4) . . ?
C21 C22 Mo2 69.66(19) . . ?
C23 C22 Mo2 73.7(2) . . ?
C30 C22 Mo2 133.0(2) . . ?
C24 C23 C22 124.4(4) . . ?
C24 C23 Mo2 70.8(2) . . ?
C22 C23 Mo2 70.75(19) . . ?
C24 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
Mo2 C23 H23 134.8 . . ?
C23 C24 C25 116.2(4) . . ?
C23 C24 C34B 133.0(5) . . ?
C25 C24 C34B 110.6(5) . . ?
C23 C24 C34 113.0(5) . . ?
C25 C24 C34 129.8(5) . . ?
C23 C24 Mo2 73.60(19) . . ?
C25 C24 Mo2 69.55(18) . . ?
C34B C24 Mo2 129.1(3) . . ?
C34 C24 Mo2 136.0(4) . . ?
C24 C25 C20 121.5(4) . . ?
C24 C25 Mo2 73.72(19) . . ?
C20 C25 Mo2 76.80(19) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
Mo2 C25 H25 121.4 . . ?
C27 C26 C28 111.5(5) . . ?
C27 C26 C20 113.3(4) . . ?
C28 C26 C20 113.6(4) . . ?
C27 C26 C29 108.2(5) . . ?
C28 C26 C29 106.7(5) . . ?
C20 C26 C29 102.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 C31 110.4(3) . . ?
C22 C30 C33 111.6(4) . . ?
C31 C30 C33 110.4(5) . . ?
C22 C30 C32 108.3(4) . . ?
C31 C30 C32 108.1(4) . . ?
C33 C30 C32 107.9(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C34 C35 109.5(8) . . ?
C37 C34 C36 107.2(8) . . ?
C35 C34 C36 109.2(8) . . ?
C37 C34 C24 106.7(7) . . ?
C35 C34 C24 103.8(7) . . ?
C36 C34 C24 120.2(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36B C34B C35B 108.6(7) . . ?
C36B C34B C37B 109.8(7) . . ?
C35B C34B C37B 107.4(7) . . ?
C36B C34B C24 106.0(7) . . ?
C35B C34B C24 115.5(6) . . ?
C37B C34B C24 109.4(6) . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34B C37B H37D 109.5 . . ?
C34B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C34B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
P2 C38 H38A 109.5 . . ?
P2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
P2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P2 C39 H39A 109.5 . . ?
P2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
P2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P2 C40 H40A 109.5 . . ?
P2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/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_compound5p
_database_code_depnum_ccdc_archive 'CCDC 1518226'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H51 Mo2 O2 P2 S3, C24 H20 B, C H2 Cl2'
_chemical_formula_sum            'C60 H73 B Cl2 Mo2 O2 P2 S3'
_chemical_formula_weight         1257.89

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   9.5748(2)
_cell_length_b                   14.8892(3)
_cell_length_c                   22.5463(4)
_cell_angle_alpha                97.971(2)
_cell_angle_beta                 98.855(2)
_cell_angle_gamma                97.007(2)
_cell_volume                     3111.30(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.7(9)
_cell_measurement_reflns_used    30416
_cell_measurement_theta_min      3.8940
_cell_measurement_theta_max      69.5480

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.814
_shelx_estimated_absorpt_T_min   0.136
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_T_min  0.23423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.7(9)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            43280
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.030
_diffrn_reflns_theta_max         69.728
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11576
_reflns_number_gt                10783
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0932P)²+1.0084P] 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         11576
_refine_ls_number_parameters     662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.00
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.130

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 0.53252(2) 0.74311(2) 0.44294(2) 0.02353(8) Uani 1 1 d . . . . .
Mo2 Mo 0.10256(2) 0.70067(2) 0.22718(2) 0.02198(8) Uani 1 1 d . . . . .
P1 P 0.43614(7) 0.73244(4) 0.33322(3) 0.02398(14) Uani 1 1 d . . . . .
P2 P 0.41915(8) 0.72039(5) 0.53226(3) 0.03202(17) Uani 1 1 d . . . . .
S1 S 0.54318(8) 0.66906(5) 0.27539(3) 0.03349(16) Uani 1 1 d . . . . .
S2 S 0.27155(7) 0.84384(4) 0.25313(3) 0.02680(15) Uani 1 1 d . . . . .
S3 S 0.54476(7) 0.93220(5) 0.33225(3) 0.03171(16) Uani 1 1 d . . . . .
O1 O 0.3575(3) 0.54693(14) 0.40765(10) 0.0438(5) Uani 1 1 d . . . . .
O2 O 0.3340(3) 0.89458(16) 0.45181(11) 0.0448(5) Uani 1 1 d . . . . .
C1 C 0.4159(3) 0.6204(2) 0.41970(13) 0.0306(6) Uani 1 1 d . . . . .
C2 C 0.4038(3) 0.8371(2) 0.44695(13) 0.0307(6) Uani 1 1 d . . . . .
C3 C 0.4110(3) 0.84081(18) 0.30517(12) 0.0263(5) Uani 1 1 d . . . . .
C4 C 0.5071(3) 1.0106(2) 0.28022(15) 0.0385(7) Uani 1 1 d . . . . .
H4A H 0.504216 0.980619 0.239407 0.058 Uiso 1 1 calc R U . . .
H4B H 0.580561 1.062913 0.289575 0.058 Uiso 1 1 calc R U . . .
H4C H 0.416442 1.030068 0.283840 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7485(3) 0.7826(2) 0.51329(15) 0.0391(7) Uani 1 1 d . . . . .
H5 H 0.749816 0.797499 0.554838 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7424(3) 0.6926(2) 0.48062(14) 0.0376(7) Uani 1 1 d . . . . .
H6 H 0.738760 0.638574 0.497047 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7429(3) 0.7001(2) 0.41913(14) 0.0365(7) Uani 1 1 d . . . . .
H7 H 0.740448 0.652011 0.387698 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7479(3) 0.7941(2) 0.41373(15) 0.0385(7) Uani 1 1 d . . . . .
H8 H 0.748445 0.818522 0.377945 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7520(3) 0.8443(2) 0.47204(15) 0.0400(7) Uani 1 1 d . . . . .
H9 H 0.756364 0.907550 0.481365 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2483(3) 0.68296(18) 0.31351(11) 0.0254(5) Uani 1 1 d . . . . .
C11 C 0.1282(3) 0.7228(2) 0.33172(12) 0.0311(6) Uani 1 1 d . . . . .
H11 H 0.132141 0.780363 0.354554 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0039(3) 0.6588(2) 0.30868(13) 0.0374(7) Uani 1 1 d . . . . .
H12 H -0.088976 0.666407 0.313329 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0475(3) 0.5800(2) 0.27683(13) 0.0356(7) Uani 1 1 d . . . . .
H13 H -0.013448 0.527414 0.256908 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1976(3) 0.59417(19) 0.28026(13) 0.0314(6) Uani 1 1 d . . . . .
H14 H 0.252442 0.552986 0.263802 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0356(3) 0.78079(18) 0.16557(12) 0.0242(5) Uani 1 1 d . . . . .
C16 C -0.1175(3) 0.69803(18) 0.17367(12) 0.0241(5) Uani 1 1 d . . . . .
H16 H -0.195532 0.701081 0.193437 0.029 Uiso 1 1 calc R U . . .
C17 C -0.0815(3) 0.61100(18) 0.15200(11) 0.0237(5) Uani 1 1 d . . . . .
C18 C 0.0556(3) 0.60750(19) 0.13523(11) 0.0258(5) Uani 1 1 d . . . . .
H18 H 0.087255 0.550961 0.128302 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1449(3) 0.6870(2) 0.12879(12) 0.0267(5) Uani 1 1 d . . . . .
C20 C 0.0914(3) 0.77154(19) 0.14162(11) 0.0255(5) Uani 1 1 d . . . . .
H20 H 0.143314 0.824237 0.133747 0.031 Uiso 1 1 calc R U . . .
C21 C -0.0969(3) 0.87147(19) 0.17408(14) 0.0305(6) Uani 1 1 d . . . . .
C22 C -0.1542(4) 0.8856(2) 0.23364(18) 0.0516(9) Uani 1 1 d . . . . .
H22A H -0.080345 0.881603 0.266782 0.077 Uiso 1 1 calc R U . . .
H22B H -0.234094 0.839194 0.232174 0.077 Uiso 1 1 calc R U . . .
H22C H -0.184054 0.944989 0.239466 0.077 Uiso 1 1 calc R U . . .
C23 C 0.0119(3) 0.9546(2) 0.17304(18) 0.0424(7) Uani 1 1 d . . . . .
H23A H 0.044915 0.948398 0.134771 0.064 Uiso 1 1 calc R U . . .
H23B H 0.091364 0.958554 0.205435 0.064 Uiso 1 1 calc R U . . .
H23C H -0.031890 1.009128 0.178247 0.064 Uiso 1 1 calc R U . . .
C24 C -0.2184(4) 0.8645(2) 0.11959(19) 0.0521(9) Uani 1 1 d . . . . .
H24A H -0.261503 0.919499 0.122796 0.078 Uiso 1 1 calc R U . . .
H24B H -0.289028 0.812800 0.119462 0.078 Uiso 1 1 calc R U . . .
H24C H -0.180422 0.856828 0.082500 0.078 Uiso 1 1 calc R U . . .
C25 C -0.1930(3) 0.52400(18) 0.14083(12) 0.0280(6) Uani 1 1 d . . . . .
C26 C -0.2972(3) 0.5256(2) 0.18593(15) 0.0349(6) Uani 1 1 d . . . . .
H26A H -0.364168 0.469987 0.176473 0.052 Uiso 1 1 calc R U . . .
H26B H -0.347696 0.577140 0.183149 0.052 Uiso 1 1 calc R U . . .
H26C H -0.245034 0.530634 0.226466 0.052 Uiso 1 1 calc R U . . .
C27 C -0.2780(3) 0.5262(2) 0.07715(14) 0.0376(7) Uani 1 1 d . . . . .
H27A H -0.215248 0.522863 0.047821 0.056 Uiso 1 1 calc R U . . .
H27B H -0.318324 0.582237 0.077568 0.056 Uiso 1 1 calc R U . . .
H27C H -0.353357 0.474990 0.066463 0.056 Uiso 1 1 calc R U . . .
C28 C -0.1292(3) 0.4345(2) 0.13850(16) 0.0380(7) Uani 1 1 d . . . . .
H28A H -0.076319 0.428644 0.105631 0.057 Uiso 1 1 calc R U . . .
H28B H -0.204701 0.383627 0.132237 0.057 Uiso 1 1 calc R U . . .
H28C H -0.066518 0.435078 0.176179 0.057 Uiso 1 1 calc R U . . .
C29 C 0.2749(3) 0.6805(2) 0.09693(13) 0.0329(6) Uani 1 1 d . . . . .
C30 C 0.3982(3) 0.7577(3) 0.12404(16) 0.0451(8) Uani 1 1 d . . . . .
H30A H 0.432290 0.752463 0.165569 0.068 Uiso 1 1 calc R U . . .
H30B H 0.365386 0.815836 0.122414 0.068 Uiso 1 1 calc R U . . .
H30C H 0.474411 0.753195 0.101126 0.068 Uiso 1 1 calc R U . . .
C31 C 0.3308(3) 0.5892(3) 0.10027(16) 0.0435(8) Uani 1 1 d . . . . .
H31A H 0.413595 0.588294 0.081087 0.065 Uiso 1 1 calc R U . . .
H31B H 0.258019 0.539885 0.079753 0.065 Uiso 1 1 calc R U . . .
H31C H 0.356134 0.582175 0.142081 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2231(3) 0.6884(3) 0.02999(14) 0.0438(8) Uani 1 1 d . . . . .
H32A H 0.301523 0.686407 0.008175 0.066 Uiso 1 1 calc R U . . .
H32B H 0.186697 0.745415 0.027958 0.066 Uiso 1 1 calc R U . . .
H32C H 0.148848 0.638436 0.012102 0.066 Uiso 1 1 calc R U . . .
C33 C 0.2252(3) 0.7011(2) 0.51718(15) 0.0396(7) Uani 1 1 d . . . . .
H33A H 0.190444 0.686631 0.552967 0.059 Uiso 1 1 calc R U . . .
H33B H 0.192207 0.650925 0.484362 0.059 Uiso 1 1 calc R U . . .
H33C H 0.190473 0.755368 0.506218 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4645(4) 0.6225(3) 0.56632(18) 0.0539(9) Uani 1 1 d . . . . .
H34A H 0.565550 0.630732 0.580931 0.081 Uiso 1 1 calc R U . . .
H34B H 0.437723 0.568028 0.536495 0.081 Uiso 1 1 calc R U . . .
H34C H 0.414293 0.616865 0.599651 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4597(4) 0.8133(3) 0.59639(16) 0.0579(10) Uani 1 1 d . . . . .
H35A H 0.434472 0.868691 0.583174 0.087 Uiso 1 1 calc R U . . .
H35B H 0.560022 0.821950 0.612654 0.087 Uiso 1 1 calc R U . . .
H35C H 0.406130 0.798444 0.627259 0.087 Uiso 1 1 calc R U . . .
B1 B 0.9607(3) 0.7647(2) 0.71399(15) 0.0268(6) Uani 1 1 d . . . . .
C36 C 1.0731(3) 0.80115(18) 0.77792(13) 0.0263(5) Uani 1 1 d . . . . .
C37 C 1.0486(3) 0.7768(2) 0.83343(14) 0.0341(6) Uani 1 1 d . . . . .
H37 H 0.963839 0.739511 0.834311 0.041 Uiso 1 1 calc R U . . .
C38 C 1.1450(4) 0.8056(2) 0.88743(14) 0.0405(7) Uani 1 1 d . . . . .
H38 H 1.123926 0.787369 0.923277 0.049 Uiso 1 1 calc R U . . .
C39 C 1.2724(3) 0.8613(2) 0.88807(15) 0.0404(7) Uani 1 1 d . . . . .
H39 H 1.337237 0.881005 0.924080 0.049 Uiso 1 1 calc R U . . .
C40 C 1.3008(3) 0.8869(2) 0.83447(15) 0.0359(6) Uani 1 1 d . . . . .
H40 H 1.386022 0.923968 0.834009 0.043 Uiso 1 1 calc R U . . .
C41 C 1.2034(3) 0.8577(2) 0.78097(14) 0.0332(6) Uani 1 1 d . . . . .
H41 H 1.225421 0.876434 0.745421 0.040 Uiso 1 1 calc R U . . .
C42 C 0.9614(3) 0.84563(18) 0.67068(13) 0.0272(5) Uani 1 1 d . . . . .
C43 C 1.0686(3) 0.8595(2) 0.63541(14) 0.0327(6) Uani 1 1 d . . . . .
H43 H 1.136976 0.820191 0.635641 0.039 Uiso 1 1 calc R U . . .
C44 C 1.0779(3) 0.9289(2) 0.60014(15) 0.0410(7) Uani 1 1 d . . . . .
H44 H 1.152017 0.935650 0.578125 0.049 Uiso 1 1 calc R U . . .
C45 C 0.9774(4) 0.9877(2) 0.59781(15) 0.0421(7) Uani 1 1 d . . . . .
H45 H 0.982761 1.034209 0.574289 0.050 Uiso 1 1 calc R U . . .
C46 C 0.8685(4) 0.9764(2) 0.63104(14) 0.0385(7) Uani 1 1 d . . . . .
H46 H 0.799495 1.015237 0.629702 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8617(3) 0.90693(19) 0.66656(13) 0.0314(6) Uani 1 1 d . . . . .
H47 H 0.787462 0.901053 0.688570 0.038 Uiso 1 1 calc R U . . .
C48 C 1.0127(3) 0.67542(18) 0.67560(12) 0.0260(5) Uani 1 1 d . . . . .
C49 C 1.1353(3) 0.63787(19) 0.69440(13) 0.0290(6) Uani 1 1 d . . . . .
H49 H 1.192393 0.663540 0.731531 0.035 Uiso 1 1 calc R U . . .
C50 C 1.1760(3) 0.5633(2) 0.65983(14) 0.0333(6) Uani 1 1 d . . . . .
H50 H 1.259314 0.540874 0.673939 0.040 Uiso 1 1 calc R U . . .
C51 C 1.0927(3) 0.5226(2) 0.60452(14) 0.0345(6) Uani 1 1 d . . . . .
H51 H 1.118412 0.472373 0.581520 0.041 Uiso 1 1 calc R U . . .
C52 C 0.9705(3) 0.5583(2) 0.58434(14) 0.0357(6) Uani 1 1 d . . . . .
H52 H 0.913247 0.532049 0.547364 0.043 Uiso 1 1 calc R U . . .
C53 C 0.9331(3) 0.63261(19) 0.61876(13) 0.0309(6) Uani 1 1 d . . . . .
H53 H 0.851130 0.655662 0.603698 0.037 Uiso 1 1 calc R U . . .
C54 C 0.8018(3) 0.7360(2) 0.73074(13) 0.0296(6) Uani 1 1 d . . . . .
C55 C 0.7395(3) 0.8007(2) 0.76604(14) 0.0347(6) Uani 1 1 d . . . . .
H55 H 0.789707 0.859485 0.779013 0.042 Uiso 1 1 calc R U . . .
C56 C 0.6066(3) 0.7804(2) 0.78221(16) 0.0431(8) Uani 1 1 d . . . . .
H56 H 0.568273 0.825777 0.804349 0.052 Uiso 1 1 calc R U . . .
C57 C 0.5303(3) 0.6923(3) 0.76546(17) 0.0466(8) Uani 1 1 d . . . . .
H57 H 0.441206 0.678381 0.776316 0.056 Uiso 1 1 calc R U . . .
C58 C 0.5888(3) 0.6262(2) 0.73265(16) 0.0432(8) Uani 1 1 d . . . . .
H58 H 0.539995 0.566771 0.721915 0.052 Uiso 1 1 calc R U . . .
C59 C 0.7217(3) 0.6480(2) 0.71528(14) 0.0338(6) Uani 1 1 d . . . . .
H59 H 0.758325 0.602346 0.692571 0.041 Uiso 1 1 calc R U . . .
C60 C 0.7024(5) 0.6779(3) 0.9095(2) 0.0652(11) Uani 1 1 d . . . . .
H60A H 0.729056 0.722705 0.884324 0.078 Uiso 1 1 calc R U . . .
H60B H 0.672122 0.619141 0.883313 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl 0.55903(12) 0.70956(10) 0.94314(8) 0.0932(4) Uani 1 1 d . . . . .
Cl2 Cl 0.85112(11) 0.66995(8) 0.96259(5) 0.0660(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C2 1.976(3) . ?
Mo1 C1 1.979(3) . ?
Mo1 C7 2.304(3) . ?
Mo1 C6 2.312(3) . ?
Mo1 C8 2.332(3) . ?
Mo1 C5 2.360(3) . ?
Mo1 C9 2.377(3) . ?
Mo1 P2 2.4740(7) . ?
Mo1 P1 2.4797(7) . ?
Mo2 C16 2.254(2) . ?
Mo2 C10 2.280(3) . ?
Mo2 C18 2.278(2) . ?
Mo2 C11 2.304(3) . ?
Mo2 C20 2.318(2) . ?
Mo2 C15 2.320(3) . ?
Mo2 C14 2.306(3) . ?
Mo2 C19 2.302(3) . ?
Mo2 C12 2.316(3) . ?
Mo2 C13 2.295(3) . ?
Mo2 C17 2.375(2) . ?
Mo2 S2 2.4547(7) . ?
P1 C10 1.821(3) . ?
P1 C3 1.842(3) . ?
P1 S1 1.9867(10) . ?
P2 C33 1.815(3) . ?
P2 C35 1.816(4) . ?
P2 C34 1.806(4) . ?
S2 C3 1.646(3) . ?
S3 C3 1.723(3) . ?
S3 C4 1.794(3) . ?
O1 C1 1.142(4) . ?
O2 C2 1.153(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C9 1.397(5) . ?
C5 C6 1.426(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.418(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C14 1.415(4) . ?
C10 C11 1.444(4) . ?
C11 C12 1.411(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.430(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.415(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.418(4) . ?
C15 C16 1.427(4) . ?
C15 C21 1.537(4) . ?
C16 C17 1.422(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.426(4) . ?
C17 C25 1.540(3) . ?
C18 C19 1.411(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.426(4) . ?
C19 C29 1.536(4) . ?
C20 H20 0.9300 . ?
C21 C23 1.523(4) . ?
C21 C24 1.539(4) . ?
C21 C22 1.524(5) . ?
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 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.530(4) . ?
C25 C26 1.530(4) . ?
C25 C27 1.544(4) . ?
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 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.527(5) . ?
C29 C30 1.531(4) . ?
C29 C32 1.540(4) . ?
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 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
B1 C36 1.641(4) . ?
B1 C54 1.644(4) . ?
B1 C48 1.655(4) . ?
B1 C42 1.653(4) . ?
C36 C37 1.396(4) . ?
C36 C41 1.404(4) . ?
C37 C38 1.389(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.387(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.400(4) . ?
C42 C43 1.405(4) . ?
C43 C44 1.391(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.377(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.394(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.394(4) . ?
C48 C53 1.409(4) . ?
C49 C50 1.397(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.388(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.384(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.377(4) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C59 1.404(4) . ?
C54 C55 1.411(4) . ?
C55 C56 1.387(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.394(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.374(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.403(4) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 Cl1 1.749(5) . ?
C60 Cl2 1.740(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Mo1 C1 108.95(12) . . ?
C2 Mo1 C7 148.59(12) . . ?
C1 Mo1 C7 96.91(12) . . ?
C2 Mo1 C6 149.36(12) . . ?
C1 Mo1 C6 96.29(12) . . ?
C7 Mo1 C6 35.48(11) . . ?
C2 Mo1 C8 113.16(12) . . ?
C1 Mo1 C8 128.00(12) . . ?
C7 Mo1 C8 35.61(12) . . ?
C6 Mo1 C8 58.81(11) . . ?
C2 Mo1 C5 113.92(12) . . ?
C1 Mo1 C5 126.66(12) . . ?
C7 Mo1 C5 58.79(11) . . ?
C6 Mo1 C5 35.53(12) . . ?
C8 Mo1 C5 57.97(11) . . ?
C2 Mo1 C9 97.42(12) . . ?
C1 Mo1 C9 153.61(12) . . ?
C7 Mo1 C9 58.62(12) . . ?
C6 Mo1 C9 58.34(12) . . ?
C8 Mo1 C9 34.88(11) . . ?
C5 Mo1 C9 34.30(12) . . ?
C2 Mo1 P2 75.88(9) . . ?
C1 Mo1 P2 75.44(8) . . ?
C7 Mo1 P2 129.34(8) . . ?
C6 Mo1 P2 94.66(8) . . ?
C8 Mo1 P2 143.35(8) . . ?
C5 Mo1 P2 85.60(8) . . ?
C9 Mo1 P2 111.09(8) . . ?
C2 Mo1 P1 80.00(8) . . ?
C1 Mo1 P1 75.22(8) . . ?
C7 Mo1 P1 90.03(8) . . ?
C6 Mo1 P1 124.35(8) . . ?
C8 Mo1 P1 83.36(8) . . ?
C5 Mo1 P1 141.33(8) . . ?
C9 Mo1 P1 111.57(8) . . ?
P2 Mo1 P1 133.01(2) . . ?
C16 Mo2 C10 150.69(9) . . ?
C16 Mo2 C18 65.30(9) . . ?
C10 Mo2 C18 127.98(10) . . ?
C16 Mo2 C11 117.65(10) . . ?
C10 Mo2 C11 36.72(10) . . ?
C18 Mo2 C11 151.31(10) . . ?
C16 Mo2 C20 63.85(9) . . ?
C10 Mo2 C20 143.94(9) . . ?
C18 Mo2 C20 63.11(10) . . ?
C11 Mo2 C20 145.40(10) . . ?
C16 Mo2 C15 36.33(9) . . ?
C10 Mo2 C15 154.82(10) . . ?
C18 Mo2 C15 76.66(9) . . ?
C11 Mo2 C15 123.91(10) . . ?
C20 Mo2 C15 35.60(9) . . ?
C16 Mo2 C14 130.91(10) . . ?
C10 Mo2 C14 35.93(10) . . ?
C18 Mo2 C14 95.19(10) . . ?
C11 Mo2 C14 60.45(11) . . ?
C20 Mo2 C14 147.85(10) . . ?
C15 Mo2 C14 166.94(10) . . ?
C16 Mo2 C19 77.88(9) . . ?
C10 Mo2 C19 129.25(9) . . ?
C18 Mo2 C19 35.89(10) . . ?
C11 Mo2 C19 164.09(10) . . ?
C20 Mo2 C19 35.96(10) . . ?
C15 Mo2 C19 65.99(9) . . ?
C14 Mo2 C19 113.06(10) . . ?
C16 Mo2 C12 90.45(10) . . ?
C10 Mo2 C12 60.24(10) . . ?
C18 Mo2 C12 120.96(11) . . ?
C11 Mo2 C12 35.55(10) . . ?
C20 Mo2 C12 150.50(11) . . ?
C15 Mo2 C12 114.90(11) . . ?
C14 Mo2 C12 60.39(12) . . ?
C19 Mo2 C12 156.82(11) . . ?
C16 Mo2 C13 97.37(10) . . ?
C10 Mo2 C13 59.60(10) . . ?
C18 Mo2 C13 91.87(10) . . ?
C11 Mo2 C13 59.60(11) . . ?
C20 Mo2 C13 152.90(10) . . ?
C15 Mo2 C13 132.99(10) . . ?
C14 Mo2 C13 35.82(11) . . ?
C19 Mo2 C13 124.93(11) . . ?
C12 Mo2 C13 36.13(12) . . ?
C16 Mo2 C17 35.65(9) . . ?
C10 Mo2 C17 138.32(9) . . ?
C18 Mo2 C17 35.63(9) . . ?
C11 Mo2 C17 130.30(9) . . ?
C20 Mo2 C17 73.12(9) . . ?
C15 Mo2 C17 63.76(9) . . ?
C14 Mo2 C17 103.70(10) . . ?
C19 Mo2 C17 64.13(9) . . ?
C12 Mo2 C17 94.79(10) . . ?
C13 Mo2 C17 80.39(10) . . ?
C16 Mo2 S2 120.32(7) . . ?
C10 Mo2 S2 75.95(7) . . ?
C18 Mo2 S2 125.22(7) . . ?
C11 Mo2 S2 79.64(7) . . ?
C20 Mo2 S2 72.17(7) . . ?
C15 Mo2 S2 85.19(7) . . ?
C14 Mo2 S2 107.87(7) . . ?
C19 Mo2 S2 89.53(7) . . ?
C12 Mo2 S2 113.63(8) . . ?
C13 Mo2 S2 134.56(7) . . ?
C17 Mo2 S2 145.03(6) . . ?
C10 P1 C3 95.11(12) . . ?
C10 P1 S1 108.80(9) . . ?
C3 P1 S1 104.46(9) . . ?
C10 P1 Mo1 112.78(8) . . ?
C3 P1 Mo1 116.89(9) . . ?
S1 P1 Mo1 116.47(4) . . ?
C33 P2 C35 102.76(17) . . ?
C33 P2 C34 103.37(17) . . ?
C35 P2 C34 103.0(2) . . ?
C33 P2 Mo1 114.98(11) . . ?
C35 P2 Mo1 116.78(14) . . ?
C34 P2 Mo1 114.17(12) . . ?
C3 S2 Mo2 114.21(10) . . ?
C3 S3 C4 102.61(14) . . ?
O1 C1 Mo1 174.9(3) . . ?
O2 C2 Mo1 176.3(3) . . ?
S2 C3 S3 123.77(16) . . ?
S2 C3 P1 119.52(15) . . ?
S3 C3 P1 116.55(15) . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C5 C6 108.1(3) . . ?
C9 C5 Mo1 73.48(17) . . ?
C6 C5 Mo1 70.39(17) . . ?
C9 C5 H5 125.9 . . ?
C6 C5 H5 125.9 . . ?
Mo1 C5 H5 121.9 . . ?
C7 C6 C5 107.9(3) . . ?
C7 C6 Mo1 71.95(16) . . ?
C5 C6 Mo1 74.08(17) . . ?
C7 C6 H6 126.1 . . ?
C5 C6 H6 126.1 . . ?
Mo1 C6 H6 119.7 . . ?
C6 C7 C8 107.7(3) . . ?
C6 C7 Mo1 72.56(17) . . ?
C8 C7 Mo1 73.27(17) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
Mo1 C7 H7 119.8 . . ?
C7 C8 C9 108.2(3) . . ?
C7 C8 Mo1 71.12(17) . . ?
C9 C8 Mo1 74.27(17) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Mo1 C8 H8 120.5 . . ?
C5 C9 C8 108.1(3) . . ?
C5 C9 Mo1 72.22(17) . . ?
C8 C9 Mo1 70.85(17) . . ?
C5 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Mo1 C9 H9 122.7 . . ?
C14 C10 C11 108.5(2) . . ?
C14 C10 P1 124.2(2) . . ?
C11 C10 P1 127.2(2) . . ?
C14 C10 Mo2 73.02(15) . . ?
C11 C10 Mo2 72.55(15) . . ?
P1 C10 Mo2 123.57(13) . . ?
C12 C11 C10 107.8(3) . . ?
C12 C11 Mo2 72.68(16) . . ?
C10 C11 Mo2 70.73(14) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
Mo2 C11 H11 122.2 . . ?
C11 C12 C13 107.2(3) . . ?
C11 C12 Mo2 71.76(16) . . ?
C13 C12 Mo2 71.14(16) . . ?
C11 C12 H12 126.4 . . ?
C13 C12 H12 126.4 . . ?
Mo2 C12 H12 122.4 . . ?
C14 C13 C12 109.6(3) . . ?
C14 C13 Mo2 72.49(15) . . ?
C12 C13 Mo2 72.73(16) . . ?
C14 C13 H13 125.2 . . ?
C12 C13 H13 125.2 . . ?
Mo2 C13 H13 121.2 . . ?
C13 C14 C10 106.9(3) . . ?
C13 C14 Mo2 71.68(16) . . ?
C10 C14 Mo2 71.05(15) . . ?
C13 C14 H14 126.5 . . ?
C10 C14 H14 126.5 . . ?
Mo2 C14 H14 122.5 . . ?
C20 C15 C16 116.4(2) . . ?
C20 C15 C21 123.2(2) . . ?
C16 C15 C21 119.8(2) . . ?
C20 C15 Mo2 72.14(15) . . ?
C16 C15 Mo2 69.31(14) . . ?
C21 C15 Mo2 136.05(18) . . ?
C15 C16 C17 121.0(2) . . ?
C15 C16 Mo2 74.36(14) . . ?
C17 C16 Mo2 76.84(14) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
Mo2 C16 H16 120.4 . . ?
C18 C17 C16 118.3(2) . . ?
C18 C17 C25 120.6(2) . . ?
C16 C17 C25 120.8(2) . . ?
C18 C17 Mo2 68.46(14) . . ?
C16 C17 Mo2 67.51(14) . . ?
C25 C17 Mo2 142.15(18) . . ?
C17 C18 C19 122.2(2) . . ?
C17 C18 Mo2 75.91(14) . . ?
C19 C18 Mo2 72.99(15) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
Mo2 C18 H18 123.7 . . ?
C20 C19 C18 116.0(2) . . ?
C20 C19 C29 121.6(2) . . ?
C18 C19 C29 121.2(2) . . ?
C20 C19 Mo2 72.65(15) . . ?
C18 C19 Mo2 71.13(15) . . ?
C29 C19 Mo2 136.71(19) . . ?
C15 C20 C19 124.5(2) . . ?
C15 C20 Mo2 72.25(14) . . ?
C19 C20 Mo2 71.39(15) . . ?
C15 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
Mo2 C20 H20 132.0 . . ?
C23 C21 C24 107.9(3) . . ?
C23 C21 C15 112.9(2) . . ?
C24 C21 C15 105.9(2) . . ?
C23 C21 C22 108.4(3) . . ?
C24 C21 C22 110.5(3) . . ?
C15 C21 C22 111.3(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C26 109.3(2) . . ?
C28 C25 C17 114.3(2) . . ?
C26 C25 C17 113.4(2) . . ?
C28 C25 C27 108.2(2) . . ?
C26 C25 C27 108.1(2) . . ?
C17 C25 C27 103.1(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 108.0(3) . . ?
C31 C29 C19 111.7(2) . . ?
C30 C29 C19 112.4(2) . . ?
C31 C29 C32 109.5(3) . . ?
C30 C29 C32 109.0(3) . . ?
C19 C29 C32 106.2(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 C33 H33A 109.5 . . ?
P2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P2 C34 H34A 109.5 . . ?
P2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P2 C35 H35A 109.5 . . ?
P2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 B1 C54 108.1(2) . . ?
C36 B1 C48 110.0(2) . . ?
C54 B1 C48 110.5(2) . . ?
C36 B1 C42 109.6(2) . . ?
C54 B1 C42 112.0(2) . . ?
C48 B1 C42 106.7(2) . . ?
C37 C36 C41 114.5(3) . . ?
C37 C36 B1 122.8(2) . . ?
C41 C36 B1 122.7(2) . . ?
C38 C37 C36 123.1(3) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 118.6(3) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 123.1(3) . . ?
C40 C41 H41 118.4 . . ?
C36 C41 H41 118.4 . . ?
C47 C42 C43 114.2(3) . . ?
C47 C42 B1 124.8(2) . . ?
C43 C42 B1 121.0(2) . . ?
C44 C43 C42 123.5(3) . . ?
C44 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C42 123.1(3) . . ?
C46 C47 H47 118.4 . . ?
C42 C47 H47 118.4 . . ?
C49 C48 C53 114.8(3) . . ?
C49 C48 B1 124.9(2) . . ?
C53 C48 B1 120.3(2) . . ?
C48 C49 C50 122.8(3) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 118.5(3) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 123.3(3) . . ?
C52 C53 H53 118.3 . . ?
C48 C53 H53 118.3 . . ?
C59 C54 C55 114.9(3) . . ?
C59 C54 B1 124.9(3) . . ?
C55 C54 B1 120.0(2) . . ?
C56 C55 C54 122.7(3) . . ?
C56 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
C57 C56 C55 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 118.9(3) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C57 C58 C59 120.3(3) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C54 C59 C58 122.7(3) . . ?
C54 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
Cl1 C60 Cl2 112.9(3) . . ?
Cl1 C60 H60A 109.0 . . ?
Cl2 C60 H60A 109.0 . . ?
Cl1 C60 H60B 109.0 . . ?
Cl2 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/diethyl ether/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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1518228'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C41 H55 Cl Mo2 N O2 P2 S'
_chemical_formula_sum            'C73 H67 B Cl F24 Mo2 N O2 P2 S'
_chemical_formula_weight         1778.41

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   14.4244(2)
_cell_length_b                   16.8423(3)
_cell_length_c                   16.8318(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.014(2)
_cell_angle_gamma                90
_cell_volume                     3866.01(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.1(5)
_cell_measurement_reflns_used    10995
_cell_measurement_theta_min      3.5240
_cell_measurement_theta_max      69.4440

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.529
_shelx_estimated_absorpt_T_min   0.353
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_T_min  0.47422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.685
_oxdiff_exptl_absorpt_empirical_full_max 2.030
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.1(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Nova (Cu) X-ray Source'
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            21417
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.241
_diffrn_reflns_theta_max         69.610
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_point_group_measured_fraction_full 0.771
_reflns_number_total             10974
_reflns_number_gt                10169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.477
_reflns_Friedel_fraction_max     0.506
_reflns_Friedel_fraction_full    0.525

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0976P)²+5.4008P] 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_abs_structure_details 
;
 Flack x determined using 3073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(13)
_chemical_absolute_configuration 'not determined'
_refine_ls_number_reflns         10974
_refine_ls_number_parameters     967
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.05026(4) 0.50471(5) 0.23562(4) 0.03869(18) Uani 1 1 d . . . . .
Mo2 Mo 0.32557(5) 0.75304(5) 0.36799(4) 0.04088(19) Uani 1 1 d . . . . .
P1 P 0.10336(15) 0.63438(15) 0.30133(13) 0.0396(5) Uani 1 1 d . . . . .
P2 P 0.00186(18) 0.38201(18) 0.29258(16) 0.0501(6) Uani 1 1 d . . . . .
S1 S 0.27332(18) 0.65756(18) 0.46137(14) 0.0536(6) Uani 1 1 d . . . . .
Cl1 Cl -0.05851(18) 0.72678(18) 0.17463(16) 0.0607(7) Uani 1 1 d . . . . .
N1 N 0.0826(6) 0.6140(6) 0.4486(5) 0.0484(19) Uani 1 1 d . . . . .
O1 O -0.1259(5) 0.5548(6) 0.2956(5) 0.062(2) Uani 1 1 d . . . . .
O2 O 0.2356(5) 0.4554(6) 0.3841(6) 0.070(2) Uani 1 1 d . . . . .
C1 C -0.0593(7) 0.5380(7) 0.2774(6) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.1670(7) 0.4754(7) 0.3323(6) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.0111(7) 0.7140(7) 0.2824(6) 0.052(2) Uani 1 1 d . . . . .
H3A H -0.0333 0.7021 0.3135 0.062 Uiso 1 1 calc R U . . .
H3B H 0.0440 0.7635 0.3040 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1482(7) 0.6355(7) 0.4175(6) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.0934(8) 0.6067(7) 0.5349(6) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.0046(11) 0.6060(9) 0.5524(8) 0.075(4) Uani 1 1 d . . . . .
H6 H -0.0543 0.6114 0.5086 0.090 Uiso 1 1 calc R U . . .
C7 C 0.0034(15) 0.5976(11) 0.6334(10) 0.093(5) Uani 1 1 d . . . . .
H7 H -0.0558 0.5961 0.6444 0.112 Uiso 1 1 calc R U . . .
C8 C 0.0904(17) 0.5913(10) 0.6976(9) 0.097(6) Uani 1 1 d . . . . .
H8 H 0.0900 0.5867 0.7525 0.116 Uiso 1 1 calc R U . . .
C9 C 0.1777(16) 0.5916(14) 0.6826(9) 0.124(9) Uani 1 1 d . . . . .
H9 H 0.2361 0.5875 0.7271 0.149 Uiso 1 1 calc R U . . .
C10 C 0.1796(11) 0.5982(12) 0.5992(7) 0.094(6) Uani 1 1 d . . . . .
H10 H 0.2389 0.5968 0.5885 0.112 Uiso 1 1 calc R U . . .
C11 C -0.0336(7) 0.5303(7) 0.0935(5) 0.051(3) Uani 1 1 d . . . . .
H11 H -0.0941 0.5558 0.0764 0.061 Uiso 1 1 calc R U . . .
C12 C -0.0192(8) 0.4495(8) 0.1025(6) 0.052(3) Uani 1 1 d . . . . .
H12 H -0.0677 0.4109 0.0925 0.062 Uiso 1 1 calc R U . . .
C13 C 0.0852(9) 0.4359(8) 0.1304(6) 0.060(3) Uani 1 1 d . . . . .
H13 H 0.1161 0.3869 0.1430 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1316(7) 0.5093(10) 0.1349(6) 0.064(3) Uani 1 1 d . . . . .
H14 H 0.1987 0.5180 0.1488 0.076 Uiso 1 1 calc R U . . .
C15 C 0.0577(9) 0.5676(8) 0.1144(6) 0.055(3) Uani 1 1 d . . . . .
H15 H 0.0679 0.6222 0.1147 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2019(6) 0.6800(6) 0.2749(5) 0.0415(19) Uani 1 1 d . . . . .
C17 C 0.2938(7) 0.6403(7) 0.2820(6) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.3120 0.5894 0.3024 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3499(8) 0.6934(8) 0.2521(7) 0.057(3) Uani 1 1 d . . . . .
H18 H 0.4129 0.6843 0.2505 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2931(8) 0.7636(8) 0.2248(6) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.3133 0.8074 0.2011 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2006(7) 0.7571(7) 0.2389(5) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.1508 0.7947 0.2272 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4188(6) 0.8685(6) 0.3635(6) 0.0411(19) Uani 1 1 d . . . . .
C22 C 0.3345(6) 0.8846(6) 0.3859(6) 0.0409(19) Uani 1 1 d . . . . .
H22 H 0.2854 0.9161 0.3503 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3217(7) 0.8541(6) 0.4620(6) 0.044(2) Uani 1 1 d . . . . .
C24 C 0.3920(7) 0.7986(7) 0.5042(6) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.3876 0.7792 0.5546 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4688(7) 0.7686(6) 0.4789(6) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.4785(7) 0.8028(7) 0.4047(6) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.5245 0.7821 0.3824 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4514(7) 0.9194(7) 0.3021(7) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.4998(8) 0.8747(8) 0.2471(7) 0.059(3) Uani 1 1 d . . . . .
H28A H 0.5470 0.8378 0.2810 0.088 Uiso 1 1 calc R U . . .
H28B H 0.5321 0.9118 0.2216 0.088 Uiso 1 1 calc R U . . .
H28C H 0.4507 0.8463 0.2040 0.088 Uiso 1 1 calc R U . . .
C29 C 0.5318(9) 0.9726(8) 0.3606(8) 0.065(3) Uani 1 1 d . . . . .
H29A H 0.5069 0.9982 0.4005 0.098 Uiso 1 1 calc R U . . .
H29B H 0.5508 1.0122 0.3279 0.098 Uiso 1 1 calc R U . . .
H29C H 0.5876 0.9408 0.3900 0.098 Uiso 1 1 calc R U . . .
C30 C 0.3689(9) 0.9727(8) 0.2487(9) 0.067(3) Uani 1 1 d . . . . .
H30A H 0.3151 0.9405 0.2161 0.101 Uiso 1 1 calc R U . . .
H30B H 0.3925 1.0042 0.2117 0.101 Uiso 1 1 calc R U . . .
H30C H 0.3474 1.0071 0.2847 0.101 Uiso 1 1 calc R U . . .
C31 C 0.2446(7) 0.8882(8) 0.4949(7) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.2721(9) 0.9746(9) 0.5198(9) 0.072(4) Uani 1 1 d . . . . .
H32A H 0.3408 0.9778 0.5512 0.109 Uiso 1 1 calc R U . . .
H32B H 0.2346 0.9936 0.5537 0.109 Uiso 1 1 calc R U . . .
H32C H 0.2582 1.0066 0.4701 0.109 Uiso 1 1 calc R U . . .
C33 C 0.1422(7) 0.8853(10) 0.4304(8) 0.069(3) Uani 1 1 d . . . . .
H33A H 0.1431 0.9100 0.3792 0.104 Uiso 1 1 calc R U . . .
H33B H 0.0973 0.9131 0.4518 0.104 Uiso 1 1 calc R U . . .
H33C H 0.1218 0.8310 0.4195 0.104 Uiso 1 1 calc R U . . .
C34 C 0.2440(10) 0.8453(10) 0.5756(8) 0.075(4) Uani 1 1 d . . . . .
H34A H 0.2136 0.7943 0.5614 0.112 Uiso 1 1 calc R U . . .
H34B H 0.2079 0.8764 0.6033 0.112 Uiso 1 1 calc R U . . .
H34C H 0.3102 0.8387 0.6123 0.112 Uiso 1 1 calc R U . . .
C35 C 0.5468(7) 0.7115(7) 0.5306(6) 0.053(2) Uani 1 1 d . . . . .
C36 C 0.6454(7) 0.7543(10) 0.5577(7) 0.066(3) Uani 1 1 d . . . . .
H36A H 0.6629 0.7675 0.5089 0.099 Uiso 1 1 calc R U . . .
H36B H 0.6947 0.7203 0.5938 0.099 Uiso 1 1 calc R U . . .
H36C H 0.6407 0.8020 0.5873 0.099 Uiso 1 1 calc R U . . .
C37 C 0.5259(9) 0.6855(9) 0.6097(7) 0.066(3) Uani 1 1 d . . . . .
H37A H 0.5302 0.7305 0.6456 0.100 Uiso 1 1 calc R U . . .
H37B H 0.5730 0.6462 0.6387 0.100 Uiso 1 1 calc R U . . .
H37C H 0.4611 0.6633 0.5945 0.100 Uiso 1 1 calc R U . . .
C38 C 0.5528(12) 0.6376(10) 0.4786(9) 0.086(4) Uani 1 1 d . . . . .
H38A H 0.4893 0.6131 0.4577 0.129 Uiso 1 1 calc R U . . .
H38B H 0.5989 0.6006 0.5135 0.129 Uiso 1 1 calc R U . . .
H38C H 0.5737 0.6530 0.4323 0.129 Uiso 1 1 calc R U . . .
C39 C -0.1259(8) 0.3519(8) 0.2499(7) 0.061(3) Uani 1 1 d . . . . .
H39A H -0.1395 0.3340 0.1931 0.092 Uiso 1 1 calc R U . . .
H39B H -0.1674 0.3962 0.2509 0.092 Uiso 1 1 calc R U . . .
H39C H -0.1382 0.3095 0.2833 0.092 Uiso 1 1 calc R U . . .
C40 C 0.0209(10) 0.3854(11) 0.4045(7) 0.081(5) Uani 1 1 d . . . . .
H40A H 0.0040 0.3350 0.4226 0.122 Uiso 1 1 calc R U . . .
H40B H -0.0198 0.4261 0.4159 0.122 Uiso 1 1 calc R U . . .
H40C H 0.0885 0.3970 0.4344 0.122 Uiso 1 1 calc R U . . .
C41 C 0.0664(12) 0.2928(10) 0.2784(12) 0.090(5) Uani 1 1 d . . . . .
H41A H 0.0572 0.2514 0.3144 0.136 Uiso 1 1 calc R U . . .
H41B H 0.1351 0.3041 0.2924 0.136 Uiso 1 1 calc R U . . .
H41C H 0.0409 0.2758 0.2209 0.136 Uiso 1 1 calc R U . . .
B1 B 0.6966(6) -0.0754(6) 0.0622(6) 0.0337(19) Uani 1 1 d . . . . .
C51 C 0.7136(5) -0.1409(6) 0.1370(5) 0.0369(18) Uani 1 1 d . . . . .
C52 C 0.7679(6) -0.1268(6) 0.2200(5) 0.0411(19) Uani 1 1 d . . . . .
H52 H 0.8012 -0.0787 0.2333 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7758(6) -0.1808(6) 0.2854(5) 0.0391(18) Uani 1 1 d . . . . .
C54 C 0.7268(7) -0.2531(7) 0.2679(6) 0.048(2) Uani 1 1 d . . . . .
H54 H 0.7319 -0.2897 0.3105 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6708(7) -0.2693(6) 0.1867(6) 0.048(2) Uani 1 1 d . . . . .
C56 C 0.6646(6) -0.2149(6) 0.1221(6) 0.042(2) Uani 1 1 d . . . . .
H56 H 0.6268 -0.2280 0.0675 0.051 Uiso 1 1 calc R U . . .
C57 C 0.8316(7) -0.1613(8) 0.3745(6) 0.051(2) Uani 1 1 d . . . . .
F1 F 0.7776(6) -0.1361(9) 0.4170(5) 0.112(4) Uani 1 1 d . . . . .
F2 F 0.9005(7) -0.1081(8) 0.3820(5) 0.113(4) Uani 1 1 d . . . . .
F3 F 0.8802(9) -0.2218(7) 0.4166(5) 0.117(4) Uani 1 1 d . . . . .
C58 C 0.6161(10) -0.3454(8) 0.1670(7) 0.064(3) Uani 1 1 d . . . . .
F4 F 0.5312(8) -0.3400(7) 0.1061(8) 0.140(5) Uani 1 1 d . . . . .
F5 F 0.5990(14) -0.3777(9) 0.2307(7) 0.172(7) Uani 1 1 d . . . . .
F6 F 0.6610(10) -0.3991(7) 0.1382(11) 0.150(6) Uani 1 1 d . . . . .
C61 C 0.7900(6) -0.0162(6) 0.0749(5) 0.0368(18) Uani 1 1 d . . . . .
C62 C 0.8873(6) -0.0422(6) 0.1090(5) 0.0381(18) Uani 1 1 d . . . . .
H62 H 0.8995 -0.0939 0.1293 0.046 Uiso 1 1 calc R U . . .
C63 C 0.9665(6) 0.0073(7) 0.1132(5) 0.0427(18) Uani 1 1 d . . . . .
C64 C 0.9516(6) 0.0853(6) 0.0858(5) 0.0408(19) Uani 1 1 d . . . . .
H64 H 1.0045 0.1183 0.0896 0.049 Uiso 1 1 calc R U . . .
C65 C 0.8580(6) 0.1127(6) 0.0534(5) 0.0411(19) Uani 1 1 d . . . . .
C66 C 0.7773(6) 0.0620(6) 0.0459(5) 0.0397(19) Uani 1 1 d . . . . .
H66 H 0.7141 0.0814 0.0211 0.048 Uiso 1 1 calc R U . . .
C67 C 1.0680(7) -0.0254(7) 0.1479(7) 0.054(3) Uani 1 1 d . . . . .
F7 F 1.0935(7) -0.0465(11) 0.2217(5) 0.157(7) Uani 1 1 d . . . . .
F8 F 1.1330(5) 0.0151(8) 0.1264(8) 0.120(4) Uani 1 1 d . . . . .
F9 F 1.0784(6) -0.0941(7) 0.1073(7) 0.108(3) Uani 1 1 d . . . . .
C68 C 0.8391(7) 0.1959(6) 0.0238(6) 0.046(2) Uani 1 1 d . . . . .
F10 F 0.7819(12) 0.2013(11) -0.0538(10) 0.076(4) Uiso 0.5 1 d . . P A 1
F11 F 0.9151(15) 0.2403(16) 0.0460(14) 0.111(6) Uiso 0.5 1 d . . P A 1
F12 F 0.7831(14) 0.2338(13) 0.0636(11) 0.094(5) Uiso 0.5 1 d . . P A 1
F10B F 0.7473(13) 0.2108(11) -0.0273(11) 0.078(4) Uiso 0.5 1 d . . P A 2
F11B F 0.9007(10) 0.2226(10) -0.0164(9) 0.070(3) Uiso 0.5 1 d . . P A 2
F12B F 0.8567(12) 0.2459(12) 0.0844(10) 0.082(4) Uiso 0.5 1 d . . P A 2
C71 C 0.5969(6) -0.0279(6) 0.0630(5) 0.0374(18) Uani 1 1 d . . . . .
C72 C 0.5047(6) -0.0604(6) 0.0235(6) 0.044(2) Uani 1 1 d . . . . .
H72 H 0.5004 -0.1086 -0.0044 0.053 Uiso 1 1 calc R U . . .
C73 C 0.4185(7) -0.0232(7) 0.0240(7) 0.051(2) Uani 1 1 d . . . . .
C74 C 0.4235(7) 0.0488(7) 0.0645(6) 0.053(2) Uani 1 1 d . . . . .
H74 H 0.3664 0.0751 0.0634 0.063 Uiso 1 1 calc R U . . .
C75 C 0.5148(8) 0.0818(7) 0.1071(6) 0.051(2) Uani 1 1 d . . . . .
C76 C 0.5992(6) 0.0425(6) 0.1066(6) 0.043(2) Uani 1 1 d . . . . .
H76 H 0.6598 0.0641 0.1367 0.052 Uiso 1 1 calc R U . . .
C77 C 0.3235(7) -0.0629(9) -0.0162(8) 0.066(3) Uani 1 1 d . . . . .
F13 F 0.2750(15) -0.0880(15) 0.0281(12) 0.095(5) Uiso 0.5 1 d . . P B 1
F14 F 0.3241(11) -0.1252(12) -0.0716(10) 0.076(4) Uiso 0.5 1 d . . P B 1
F15 F 0.2553(12) -0.0149(11) -0.0721(11) 0.086(4) Uiso 0.5 1 d . . P B 1
F13B F 0.3125(14) -0.1232(14) 0.0372(11) 0.088(5) Uiso 0.5 1 d . . P B 2
F14B F 0.3102(14) -0.0777(15) -0.0902(13) 0.097(5) Uiso 0.5 1 d . . P B 2
F15B F 0.2499(14) -0.0119(14) -0.0160(13) 0.102(5) Uiso 0.5 1 d . . P B 2
C78 C 0.5200(9) 0.1589(8) 0.1497(8) 0.065(3) Uani 1 1 d . . . . .
F16 F 0.6034(8) 0.1775(9) 0.1995(11) 0.211(10) Uani 1 1 d . . . . .
F17 F 0.4562(11) 0.1637(7) 0.1917(7) 0.133(5) Uani 1 1 d . . . . .
F18 F 0.4898(12) 0.2193(6) 0.0972(7) 0.127(4) Uani 1 1 d . . . . .
C81 C 0.6824(6) -0.1156(6) -0.0289(5) 0.0372(18) Uani 1 1 d . . . . .
C82 C 0.6249(6) -0.0814(6) -0.1045(5) 0.0393(18) Uani 1 1 d . . . . .
H82 H 0.5883 -0.0366 -0.1021 0.047 Uiso 1 1 calc R U . . .
C83 C 0.6194(6) -0.1104(6) -0.1825(6) 0.045(2) Uani 1 1 d . . . . .
C84 C 0.6712(6) -0.1789(6) -0.1897(6) 0.0416(19) Uani 1 1 d . . . . .
H84 H 0.6665 -0.2000 -0.2419 0.050 Uiso 1 1 calc R U . . .
C85 C 0.7297(6) -0.2139(6) -0.1159(6) 0.0402(19) Uani 1 1 d . . . . .
C86 C 0.7356(6) -0.1844(6) -0.0378(6) 0.0370(18) Uani 1 1 d . . . . .
H86 H 0.7754 -0.2100 0.0101 0.044 Uiso 1 1 calc R U . . .
C87 C 0.5543(7) -0.0729(7) -0.2595(6) 0.051(2) Uani 1 1 d . . . . .
F19 F 0.5337(11) 0.0038(11) -0.2510(9) 0.071(4) Uiso 0.5 1 d . . P C 1
F20 F 0.5986(12) -0.0688(12) -0.3232(10) 0.082(4) Uiso 0.5 1 d . . P C 1
F21 F 0.4795(14) -0.1133(14) -0.2967(12) 0.099(5) Uiso 0.5 1 d . . P C 1
F19B F 0.5714(13) 0.0053(12) -0.2641(10) 0.079(4) Uiso 0.5 1 d . . P C 2
F20B F 0.5426(12) -0.1090(11) -0.3291(10) 0.081(4) Uiso 0.5 1 d . . P C 2
F21B F 0.4561(11) -0.0707(11) -0.2583(10) 0.074(4) Uiso 0.5 1 d . . P C 2
C88 C 0.7884(7) -0.2862(7) -0.1197(7) 0.050(2) Uani 1 1 d . . . . .
F22 F 0.7821(6) -0.3428(4) -0.0666(6) 0.080(2) Uani 1 1 d . . . . .
F23 F 0.8839(5) -0.2694(5) -0.0959(7) 0.097(3) Uani 1 1 d . . . . .
F24 F 0.7670(8) -0.3167(6) -0.1940(5) 0.107(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C2 1.986(10) . ?
Mo1 C1 2.008(11) . ?
Mo1 C13 2.306(9) . ?
Mo1 C12 2.329(10) . ?
Mo1 C15 2.333(10) . ?
Mo1 C11 2.342(8) . ?
Mo1 C14 2.357(8) . ?
Mo1 P1 2.455(3) . ?
Mo1 P2 2.472(3) . ?
Mo2 C22 2.235(10) . ?
Mo2 C26 2.250(9) . ?
Mo2 C25 2.304(9) . ?
Mo2 C19 2.308(9) . ?
Mo2 C16 2.308(8) . ?
Mo2 C24 2.309(9) . ?
Mo2 C18 2.320(10) . ?
Mo2 C20 2.329(8) . ?
Mo2 C23 2.338(10) . ?
Mo2 C17 2.340(10) . ?
Mo2 C21 2.379(9) . ?
Mo2 S1 2.529(3) . ?
P1 C16 1.795(9) . ?
P1 C3 1.842(11) . ?
P1 C4 1.848(10) . ?
P2 C40 1.815(12) . ?
P2 C39 1.818(11) . ?
P2 C41 1.824(16) . ?
S1 C4 1.753(10) . ?
Cl1 C3 1.777(10) . ?
N1 C4 1.275(13) . ?
N1 C5 1.414(12) . ?
O1 C1 1.135(12) . ?
O2 C2 1.136(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C10 1.364(19) . ?
C5 C6 1.405(17) . ?
C6 C7 1.378(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.37(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.36(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.42(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.378(17) . ?
C11 C15 1.397(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.442(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.40(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.408(19) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C20 1.431(15) . ?
C16 C17 1.454(13) . ?
C17 C18 1.403(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.427(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.433(15) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.411(12) . ?
C21 C26 1.434(14) . ?
C21 C27 1.530(13) . ?
C22 C23 1.448(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(15) . ?
C23 C31 1.508(14) . ?
C24 C25 1.402(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.424(14) . ?
C25 C35 1.521(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.528(15) . ?
C27 C30 1.528(15) . ?
C27 C29 1.541(17) . ?
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 C33 1.522(15) . ?
C31 C32 1.530(18) . ?
C31 C34 1.541(16) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C37 1.523(17) . ?
C35 C36 1.526(16) . ?
C35 C38 1.539(19) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
B1 C81 1.628(13) . ?
B1 C51 1.631(13) . ?
B1 C61 1.634(12) . ?
B1 C71 1.650(12) . ?
C51 C52 1.381(12) . ?
C51 C56 1.416(14) . ?
C52 C53 1.405(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.391(15) . ?
C53 C57 1.488(13) . ?
C54 C55 1.369(14) . ?
C54 H54 0.9300 . ?
C55 C56 1.402(14) . ?
C55 C58 1.484(16) . ?
C56 H56 0.9300 . ?
C57 F1 1.289(13) . ?
C57 F3 1.308(14) . ?
C57 F2 1.312(14) . ?
C58 F5 1.295(15) . ?
C58 F6 1.296(18) . ?
C58 F4 1.320(17) . ?
C61 C66 1.396(14) . ?
C61 C62 1.403(12) . ?
C62 C63 1.397(13) . ?
C62 H62 0.9300 . ?
C63 C64 1.386(15) . ?
C63 C67 1.493(13) . ?
C64 C65 1.361(13) . ?
C64 H64 0.9300 . ?
C65 C66 1.416(13) . ?
C65 C68 1.483(14) . ?
C66 H66 0.9300 . ?
C67 F7 1.227(14) . ?
C67 F8 1.303(13) . ?
C67 F9 1.376(16) . ?
C68 F11 1.28(2) . ?
C68 F12B 1.28(2) . ?
C68 F10 1.300(18) . ?
C68 F10B 1.347(19) . ?
C68 F11B 1.357(17) . ?
C68 F12 1.36(2) . ?
C71 C76 1.389(14) . ?
C71 C72 1.390(12) . ?
C72 C73 1.396(13) . ?
C72 H72 0.9300 . ?
C73 C74 1.382(17) . ?
C73 C77 1.475(17) . ?
C74 C75 1.394(16) . ?
C74 H74 0.9300 . ?
C75 C76 1.388(13) . ?
C75 C78 1.473(18) . ?
C76 H76 0.9300 . ?
C77 F14B 1.22(2) . ?
C77 F13 1.25(2) . ?
C77 F15B 1.37(2) . ?
C77 F15 1.38(2) . ?
C77 F13B 1.40(2) . ?
C77 F14 1.41(2) . ?
C78 F16 1.261(16) . ?
C78 F18 1.324(16) . ?
C78 F17 1.333(15) . ?
C81 C82 1.397(13) . ?
C81 C86 1.424(13) . ?
C82 C83 1.378(13) . ?
C82 H82 0.9300 . ?
C83 C84 1.401(14) . ?
C83 C87 1.472(14) . ?
C84 C85 1.385(13) . ?
C84 H84 0.9300 . ?
C85 C86 1.381(13) . ?
C85 C88 1.497(14) . ?
C86 H86 0.9300 . ?
C87 F21 1.26(2) . ?
C87 F20B 1.280(19) . ?
C87 F19 1.34(2) . ?
C87 F19B 1.35(2) . ?
C87 F20 1.42(2) . ?
C87 F21B 1.424(19) . ?
C88 F24 1.292(13) . ?
C88 F22 1.332(13) . ?
C88 F23 1.334(12) . ?

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 109.6(4) . . ?
C2 Mo1 C13 99.5(4) . . ?
C1 Mo1 C13 143.5(4) . . ?
C2 Mo1 C12 132.3(4) . . ?
C1 Mo1 C12 107.9(4) . . ?
C13 Mo1 C12 36.2(4) . . ?
C2 Mo1 C15 124.2(4) . . ?
C1 Mo1 C15 116.4(4) . . ?
C13 Mo1 C15 58.2(4) . . ?
C12 Mo1 C15 57.8(4) . . ?
C2 Mo1 C11 154.3(4) . . ?
C1 Mo1 C11 95.9(4) . . ?
C13 Mo1 C11 58.5(4) . . ?
C12 Mo1 C11 34.3(4) . . ?
C15 Mo1 C11 34.8(4) . . ?
C2 Mo1 C14 96.3(4) . . ?
C1 Mo1 C14 151.2(5) . . ?
C13 Mo1 C14 34.8(5) . . ?
C12 Mo1 C14 58.7(4) . . ?
C15 Mo1 C14 34.9(5) . . ?
C11 Mo1 C14 58.1(4) . . ?
C2 Mo1 P1 78.2(3) . . ?
C1 Mo1 P1 76.1(3) . . ?
C13 Mo1 P1 132.8(4) . . ?
C12 Mo1 P1 139.6(3) . . ?
C15 Mo1 P1 83.9(3) . . ?
C11 Mo1 P1 106.1(3) . . ?
C14 Mo1 P1 98.0(4) . . ?
C2 Mo1 P2 75.2(3) . . ?
C1 Mo1 P2 75.1(3) . . ?
C13 Mo1 P2 92.2(4) . . ?
C12 Mo1 P2 87.3(3) . . ?
C15 Mo1 P2 144.9(3) . . ?
C11 Mo1 P2 115.6(3) . . ?
C14 Mo1 P2 125.2(4) . . ?
P1 Mo1 P2 130.91(9) . . ?
C22 Mo2 C26 65.5(4) . . ?
C22 Mo2 C25 77.3(3) . . ?
C26 Mo2 C25 36.4(4) . . ?
C22 Mo2 C19 92.7(4) . . ?
C26 Mo2 C19 96.0(4) . . ?
C25 Mo2 C19 131.4(4) . . ?
C22 Mo2 C16 128.2(3) . . ?
C26 Mo2 C16 148.9(4) . . ?
C25 Mo2 C16 154.3(4) . . ?
C19 Mo2 C16 58.9(4) . . ?
C22 Mo2 C24 63.2(4) . . ?
C26 Mo2 C24 63.3(3) . . ?
C25 Mo2 C24 35.4(4) . . ?
C19 Mo2 C24 152.7(4) . . ?
C16 Mo2 C24 146.1(3) . . ?
C22 Mo2 C18 121.7(4) . . ?
C26 Mo2 C18 89.3(4) . . ?
C25 Mo2 C18 112.9(4) . . ?
C19 Mo2 C18 35.9(5) . . ?
C16 Mo2 C18 59.6(3) . . ?
C24 Mo2 C18 148.3(4) . . ?
C22 Mo2 C20 95.2(4) . . ?
C26 Mo2 C20 129.5(4) . . ?
C25 Mo2 C20 165.9(4) . . ?
C19 Mo2 C20 36.0(4) . . ?
C16 Mo2 C20 36.0(4) . . ?
C24 Mo2 C20 149.5(4) . . ?
C18 Mo2 C20 60.8(4) . . ?
C22 Mo2 C23 36.8(3) . . ?
C26 Mo2 C23 77.3(4) . . ?
C25 Mo2 C23 65.2(4) . . ?
C19 Mo2 C23 127.6(4) . . ?
C16 Mo2 C23 131.6(3) . . ?
C24 Mo2 C23 34.9(4) . . ?
C18 Mo2 C23 158.1(4) . . ?
C20 Mo2 C23 115.4(4) . . ?
C22 Mo2 C17 151.5(4) . . ?
C26 Mo2 C17 116.7(4) . . ?
C25 Mo2 C17 122.5(4) . . ?
C19 Mo2 C17 58.9(4) . . ?
C16 Mo2 C17 36.4(3) . . ?
C24 Mo2 C17 144.9(4) . . ?
C18 Mo2 C17 35.0(4) . . ?
C20 Mo2 C17 60.7(4) . . ?
C23 Mo2 C17 165.2(3) . . ?
C22 Mo2 C21 35.4(3) . . ?
C26 Mo2 C21 35.9(4) . . ?
C25 Mo2 C21 64.3(3) . . ?
C19 Mo2 C21 80.1(4) . . ?
C16 Mo2 C21 137.2(3) . . ?
C24 Mo2 C21 72.8(3) . . ?
C18 Mo2 C21 94.9(4) . . ?
C20 Mo2 C21 102.7(4) . . ?
C23 Mo2 C21 64.2(3) . . ?
C17 Mo2 C21 129.9(3) . . ?
C22 Mo2 S1 124.3(2) . . ?
C26 Mo2 S1 122.0(3) . . ?
C25 Mo2 S1 86.5(3) . . ?
C19 Mo2 S1 134.3(3) . . ?
C16 Mo2 S1 76.2(2) . . ?
C24 Mo2 S1 72.9(3) . . ?
C18 Mo2 S1 113.8(3) . . ?
C20 Mo2 S1 107.6(3) . . ?
C23 Mo2 S1 88.0(3) . . ?
C17 Mo2 S1 80.3(3) . . ?
C21 Mo2 S1 145.6(2) . . ?
C16 P1 C3 103.4(5) . . ?
C16 P1 C4 103.0(4) . . ?
C3 P1 C4 99.2(5) . . ?
C16 P1 Mo1 115.2(3) . . ?
C3 P1 Mo1 117.9(3) . . ?
C4 P1 Mo1 115.8(4) . . ?
C40 P2 C39 102.1(6) . . ?
C40 P2 C41 104.6(9) . . ?
C39 P2 C41 102.3(7) . . ?
C40 P2 Mo1 114.2(6) . . ?
C39 P2 Mo1 117.3(4) . . ?
C41 P2 Mo1 114.7(5) . . ?
C4 S1 Mo2 110.3(4) . . ?
C4 N1 C5 126.8(9) . . ?
O1 C1 Mo1 175.0(8) . . ?
O2 C2 Mo1 175.5(10) . . ?
Cl1 C3 P1 113.6(6) . . ?
Cl1 C3 H3A 108.8 . . ?
P1 C3 H3A 108.8 . . ?
Cl1 C3 H3B 108.8 . . ?
P1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 S1 133.4(8) . . ?
N1 C4 P1 112.4(7) . . ?
S1 C4 P1 113.9(6) . . ?
C10 C5 C6 119.3(11) . . ?
C10 C5 N1 126.3(11) . . ?
C6 C5 N1 114.4(10) . . ?
C7 C6 C5 121.0(15) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 119.0(16) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 121.3(13) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.1(16) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C9 119.2(16) . . ?
C5 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C15 108.6(10) . . ?
C12 C11 Mo1 72.3(6) . . ?
C15 C11 Mo1 72.3(5) . . ?
C12 C11 H11 125.7 . . ?
C15 C11 H11 125.7 . . ?
Mo1 C11 H11 121.5 . . ?
C11 C12 C13 107.3(11) . . ?
C11 C12 Mo1 73.4(6) . . ?
C13 C12 Mo1 71.0(5) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 H12 126.3 . . ?
Mo1 C12 H12 121.1 . . ?
C14 C13 C12 108.0(11) . . ?
C14 C13 Mo1 74.6(6) . . ?
C12 C13 Mo1 72.7(5) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Mo1 C13 H13 118.6 . . ?
C13 C14 C15 107.0(9) . . ?
C13 C14 Mo1 70.6(5) . . ?
C15 C14 Mo1 71.6(5) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 H14 126.5 . . ?
Mo1 C14 H14 123.0 . . ?
C11 C15 C14 109.0(11) . . ?
C11 C15 Mo1 73.0(6) . . ?
C14 C15 Mo1 73.5(6) . . ?
C11 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
Mo1 C15 H15 119.8 . . ?
C20 C16 C17 109.7(9) . . ?
C20 C16 P1 126.2(7) . . ?
C17 C16 P1 123.9(8) . . ?
C20 C16 Mo2 72.8(5) . . ?
C17 C16 Mo2 73.0(5) . . ?
P1 C16 Mo2 124.0(4) . . ?
C18 C17 C16 107.2(10) . . ?
C18 C17 Mo2 71.7(6) . . ?
C16 C17 Mo2 70.6(5) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
Mo2 C17 H17 123.0 . . ?
C17 C18 C19 107.8(9) . . ?
C17 C18 Mo2 73.3(6) . . ?
C19 C18 Mo2 71.6(6) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Mo2 C18 H18 120.8 . . ?
C18 C19 C20 110.6(10) . . ?
C18 C19 Mo2 72.5(5) . . ?
C20 C19 Mo2 72.8(5) . . ?
C18 C19 H19 124.7 . . ?
C20 C19 H19 124.7 . . ?
Mo2 C19 H19 121.6 . . ?
C16 C20 C19 104.8(10) . . ?
C16 C20 Mo2 71.2(5) . . ?
C19 C20 Mo2 71.2(5) . . ?
C16 C20 H20 127.6 . . ?
C19 C20 H20 127.6 . . ?
Mo2 C20 H20 121.8 . . ?
C22 C21 C26 117.0(8) . . ?
C22 C21 C27 123.6(9) . . ?
C26 C21 C27 119.4(8) . . ?
C22 C21 Mo2 66.7(5) . . ?
C26 C21 Mo2 67.1(5) . . ?
C27 C21 Mo2 141.3(7) . . ?
C21 C22 C23 122.5(8) . . ?
C21 C22 Mo2 77.9(6) . . ?
C23 C22 Mo2 75.5(6) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
Mo2 C22 H22 118.7 . . ?
C24 C23 C22 114.1(8) . . ?
C24 C23 C31 124.8(9) . . ?
C22 C23 C31 120.8(9) . . ?
C24 C23 Mo2 71.4(6) . . ?
C22 C23 Mo2 67.7(5) . . ?
C31 C23 Mo2 135.1(7) . . ?
C23 C24 C25 127.1(9) . . ?
C23 C24 Mo2 73.7(5) . . ?
C25 C24 Mo2 72.1(5) . . ?
C23 C24 H24 116.5 . . ?
C25 C24 H24 116.5 . . ?
Mo2 C24 H24 131.3 . . ?
C24 C25 C26 115.7(9) . . ?
C24 C25 C35 124.4(9) . . ?
C26 C25 C35 119.4(9) . . ?
C24 C25 Mo2 72.5(5) . . ?
C26 C25 Mo2 69.7(5) . . ?
C35 C25 Mo2 133.8(7) . . ?
C25 C26 C21 121.4(9) . . ?
C25 C26 Mo2 73.9(5) . . ?
C21 C26 Mo2 76.9(5) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
Mo2 C26 H26 121.0 . . ?
C28 C27 C30 110.8(10) . . ?
C28 C27 C21 115.8(10) . . ?
C30 C27 C21 112.0(8) . . ?
C28 C27 C29 106.1(9) . . ?
C30 C27 C29 108.2(11) . . ?
C21 C27 C29 103.1(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 . . ?
C23 C31 C33 112.7(9) . . ?
C23 C31 C32 107.8(9) . . ?
C33 C31 C32 109.3(12) . . ?
C23 C31 C34 111.2(10) . . ?
C33 C31 C34 109.3(10) . . ?
C32 C31 C34 106.2(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C35 C37 111.1(9) . . ?
C25 C35 C36 108.4(10) . . ?
C37 C35 C36 107.8(9) . . ?
C25 C35 C38 110.8(9) . . ?
C37 C35 C38 109.1(12) . . ?
C36 C35 C38 109.5(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P2 C39 H39A 109.5 . . ?
P2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
P2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P2 C40 H40A 109.5 . . ?
P2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P2 C41 H41A 109.5 . . ?
P2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
P2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C81 B1 C51 112.8(8) . . ?
C81 B1 C61 102.8(6) . . ?
C51 B1 C61 113.7(7) . . ?
C81 B1 C71 111.5(7) . . ?
C51 B1 C71 103.5(6) . . ?
C61 B1 C71 112.8(7) . . ?
C52 C51 C56 114.7(8) . . ?
C52 C51 B1 123.9(8) . . ?
C56 C51 B1 121.2(7) . . ?
C51 C52 C53 123.8(9) . . ?
C51 C52 H52 118.1 . . ?
C53 C52 H52 118.1 . . ?
C54 C53 C52 119.7(8) . . ?
C54 C53 C57 118.6(9) . . ?
C52 C53 C57 121.7(9) . . ?
C55 C54 C53 118.8(9) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 120.7(9) . . ?
C54 C55 C58 119.6(10) . . ?
C56 C55 C58 119.7(9) . . ?
C55 C56 C51 122.4(8) . . ?
C55 C56 H56 118.8 . . ?
C51 C56 H56 118.8 . . ?
F1 C57 F3 105.6(10) . . ?
F1 C57 F2 107.3(12) . . ?
F3 C57 F2 102.9(10) . . ?
F1 C57 C53 113.9(8) . . ?
F3 C57 C53 113.1(10) . . ?
F2 C57 C53 113.1(9) . . ?
F5 C58 F6 105.6(15) . . ?
F5 C58 F4 107.0(13) . . ?
F6 C58 F4 101.9(13) . . ?
F5 C58 C55 114.2(10) . . ?
F6 C58 C55 113.1(11) . . ?
F4 C58 C55 113.9(11) . . ?
C66 C61 C62 116.0(8) . . ?
C66 C61 B1 121.5(7) . . ?
C62 C61 B1 122.4(8) . . ?
C63 C62 C61 121.8(9) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C64 C63 C62 120.9(8) . . ?
C64 C63 C67 120.4(8) . . ?
C62 C63 C67 118.7(10) . . ?
C65 C64 C63 118.8(8) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 120.7(9) . . ?
C64 C65 C68 120.4(8) . . ?
C66 C65 C68 118.9(8) . . ?
C61 C66 C65 121.8(8) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
F7 C67 F8 115.3(11) . . ?
F7 C67 F9 102.3(12) . . ?
F8 C67 F9 95.6(11) . . ?
F7 C67 C63 115.8(9) . . ?
F8 C67 C63 113.6(9) . . ?
F9 C67 C63 111.5(9) . . ?
F11 C68 F10 117.1(15) . . ?
F12B C68 F10B 106.6(13) . . ?
F12B C68 F11B 100.8(12) . . ?
F10B C68 F11B 106.8(12) . . ?
F11 C68 F12 99.9(15) . . ?
F10 C68 F12 100.2(13) . . ?
F11 C68 C65 114.0(13) . . ?
F12B C68 C65 112.7(11) . . ?
F10 C68 C65 113.0(11) . . ?
F10B C68 C65 115.2(11) . . ?
F11B C68 C65 113.6(10) . . ?
F12 C68 C65 110.6(11) . . ?
C76 C71 C72 116.3(8) . . ?
C76 C71 B1 123.2(8) . . ?
C72 C71 B1 120.4(8) . . ?
C71 C72 C73 122.4(10) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 H72 118.8 . . ?
C74 C73 C72 119.6(9) . . ?
C74 C73 C77 121.1(9) . . ?
C72 C73 C77 119.3(10) . . ?
C73 C74 C75 119.5(9) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C76 C75 C74 119.3(10) . . ?
C76 C75 C78 121.2(10) . . ?
C74 C75 C78 119.4(9) . . ?
C75 C76 C71 122.7(9) . . ?
C75 C76 H76 118.6 . . ?
C71 C76 H76 118.6 . . ?
F14B C77 F15B 105.4(16) . . ?
F13 C77 F15 101.0(14) . . ?
F14B C77 F13B 119.6(19) . . ?
F15B C77 F13B 101.7(14) . . ?
F13 C77 F14 105.6(17) . . ?
F15 C77 F14 98.2(13) . . ?
F14B C77 C73 112.0(13) . . ?
F13 C77 C73 119.7(14) . . ?
F15B C77 C73 108.6(14) . . ?
F15 C77 C73 113.4(13) . . ?
F13B C77 C73 108.5(12) . . ?
F14 C77 C73 116.0(10) . . ?
F16 C78 F18 106.7(16) . . ?
F16 C78 F17 107.9(14) . . ?
F18 C78 F17 100.0(11) . . ?
F16 C78 C75 115.4(10) . . ?
F18 C78 C75 113.4(10) . . ?
F17 C78 C75 112.1(12) . . ?
C82 C81 C86 114.8(8) . . ?
C82 C81 B1 122.9(8) . . ?
C86 C81 B1 122.0(8) . . ?
C83 C82 C81 123.7(9) . . ?
C83 C82 H82 118.2 . . ?
C81 C82 H82 118.2 . . ?
C82 C83 C84 120.5(9) . . ?
C82 C83 C87 120.6(9) . . ?
C84 C83 C87 118.9(9) . . ?
C85 C84 C83 117.3(8) . . ?
C85 C84 H84 121.3 . . ?
C83 C84 H84 121.3 . . ?
C86 C85 C84 122.1(9) . . ?
C86 C85 C88 118.3(8) . . ?
C84 C85 C88 119.7(8) . . ?
C85 C86 C81 121.6(8) . . ?
C85 C86 H86 119.2 . . ?
C81 C86 H86 119.2 . . ?
F21 C87 F19 112.9(14) . . ?
F20B C87 F19B 112.6(13) . . ?
F21 C87 F20 100.1(13) . . ?
F19 C87 F20 101.8(13) . . ?
F20B C87 F21B 101.0(12) . . ?
F19B C87 F21B 100.2(13) . . ?
F21 C87 C83 113.8(13) . . ?
F20B C87 C83 117.2(12) . . ?
F19 C87 C83 114.8(10) . . ?
F19B C87 C83 113.2(10) . . ?
F20 C87 C83 111.8(10) . . ?
F21B C87 C83 110.5(10) . . ?
F24 C88 F22 108.6(11) . . ?
F24 C88 F23 105.8(9) . . ?
F22 C88 F23 103.9(9) . . ?
F24 C88 C85 113.9(9) . . ?
F22 C88 C85 113.0(8) . . ?
F23 C88 C85 111.0(9) . . ?

_refine_diff_density_max         1.157
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/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_compound9
_database_code_depnum_ccdc_archive 'CCDC 1518229'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H54 Mo2 O2 P2 S2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C100 H78 B2 F48 Mo2 O2 P2 S2'
_chemical_formula_weight         2563.18

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.0227(6)
_cell_length_b                   14.4107(3)
_cell_length_c                   28.5960(10)
_cell_angle_alpha                82.240(2)
_cell_angle_beta                 79.614(4)
_cell_angle_gamma                79.716(3)
_cell_volume                     5560.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    152(4)
_cell_measurement_reflns_used    15384
_cell_measurement_theta_min      3.3540
_cell_measurement_theta_max      69.7670

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             2564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.616
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_T_min  0.70150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      152(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            47347
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.160
_diffrn_reflns_theta_max         73.829
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             20596
_reflns_number_gt                14140
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1350P)²+15.5302P] 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         20596
_refine_ls_number_parameters     1581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2797
_refine_ls_wR_factor_gt          0.2389
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.134
_refine_diff_density_min         -2.868
_refine_diff_density_rms         0.099

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
Mo2 Mo 0.67044(5) 0.51808(4) 0.29179(3) 0.0765(3) Uani 1 1 d . . . . .
S1 S 0.61998(13) 0.42956(10) 0.23645(6) 0.0562(4) Uani 1 1 d . . . . .
Mo1 Mo 0.9109(2) 0.16510(16) 0.24651(6) 0.0517(4) Uani 0.58 1 d . . P A 1
C1 C 0.9792(11) 0.2420(11) 0.2778(6) 0.063(4) Uani 0.58 1 d . . P A 1
O1 O 1.0178(7) 0.2801(7) 0.2991(5) 0.074(3) Uani 0.58 1 d . . P A 1
C2 C 0.9291(10) 0.2009(9) 0.1759(5) 0.060(3) Uani 0.58 1 d . . P A 1
O2 O 0.9411(8) 0.2186(7) 0.1349(3) 0.077(3) Uani 0.58 1 d . . P A 1
C6 C 0.8067(11) 0.0489(9) 0.2481(3) 0.085(6) Uani 0.58 1 d G . P A 1
H6 H 0.784075 0.037538 0.221073 0.102 Uiso 0.58 1 calc R U P A 1
C7 C 0.8953(9) 0.0030(8) 0.2640(5) 0.084(6) Uani 0.58 1 d G . P A 1
H7 H 0.940869 -0.043635 0.249232 0.101 Uiso 0.58 1 calc R U P A 1
C8 C 0.9020(7) 0.0408(8) 0.3064(4) 0.073(4) Uani 0.58 1 d G . P A 1
H8 H 0.952764 0.023345 0.324322 0.087 Uiso 0.58 1 calc R U P A 1
C9 C 0.8175(8) 0.1101(7) 0.3167(3) 0.066(3) Uani 0.58 1 d G . P A 1
H9 H 0.803322 0.145912 0.342571 0.079 Uiso 0.58 1 calc R U P A 1
C10 C 0.7586(7) 0.1150(8) 0.2807(4) 0.075(4) Uani 0.58 1 d G . P A 1
H10 H 0.699066 0.154684 0.278760 0.090 Uiso 0.58 1 calc R U P A 1
P1 P 0.8170(2) 0.32487(16) 0.23731(9) 0.0458(5) Uani 0.58 1 d . . P A 1
C5 C 0.8735(9) 0.4124(7) 0.1952(4) 0.057(3) Uani 0.58 1 d . . P A 1
H5A H 0.828443 0.470846 0.193610 0.086 Uiso 0.58 1 calc R U P A 1
H5B H 0.890265 0.390027 0.164174 0.086 Uiso 0.58 1 calc R U P A 1
H5C H 0.931934 0.422716 0.205502 0.086 Uiso 0.58 1 calc R U P A 1
C3 C 0.6955(11) 0.3406(10) 0.2184(6) 0.049(3) Uani 0.58 1 d . . P A 1
S2 S 0.6840(3) 0.2633(3) 0.18144(15) 0.0585(9) Uani 0.58 1 d . . P A 1
C4 C 0.5616(13) 0.3116(18) 0.1671(7) 0.052(4) Uani 0.58 1 d . . P A 1
H4A H 0.516661 0.323072 0.196045 0.078 Uiso 0.58 1 calc R U P A 1
H4B H 0.539671 0.267001 0.150957 0.078 Uiso 0.58 1 calc R U P A 1
H4C H 0.564143 0.370088 0.146701 0.078 Uiso 0.58 1 calc R U P A 1
C11 C 0.7754(7) 0.3815(5) 0.2921(2) 0.049(5) Uiso 0.58 1 d G . P A 1
C12 C 0.7006(6) 0.3603(4) 0.3307(2) 0.044(2) Uani 0.58 1 d G . P A 1
H12 H 0.659857 0.315292 0.332168 0.053 Uiso 0.58 1 calc R U P A 1
C13 C 0.6988(5) 0.4201(5) 0.3665(2) 0.060(3) Uani 0.58 1 d G . P A 1
H13 H 0.656781 0.421030 0.395669 0.072 Uiso 0.58 1 calc R U P A 1
C14 C 0.7725(6) 0.4781(5) 0.3501(3) 0.057(3) Uani 0.58 1 d G . P A 1
H14 H 0.787258 0.523763 0.366613 0.068 Uiso 0.58 1 calc R U P A 1
C15 C 0.8198(5) 0.4543(5) 0.3041(3) 0.048(2) Uani 0.58 1 d G . P A 1
H15 H 0.870974 0.481518 0.285155 0.058 Uiso 0.58 1 calc R U P A 1
P2 P 1.0872(10) 0.1123(8) 0.2193(4) 0.076(2) Uani 0.58 1 d . . P A 1
C34 C 1.1469(17) 0.0452(16) 0.2680(8) 0.096(6) Uiso 0.58 1 d . . P A 1
H34A H 1.216056 0.029505 0.257039 0.143 Uiso 0.58 1 calc R U P A 1
H34B H 1.119482 -0.012049 0.278365 0.143 Uiso 0.58 1 calc R U P A 1
H34C H 1.136449 0.082854 0.294285 0.143 Uiso 0.58 1 calc R U P A 1
C35 C 1.1122(13) 0.0300(12) 0.1728(6) 0.079(4) Uiso 0.58 1 d . . P A 1
H35A H 1.090746 0.062567 0.144077 0.118 Uiso 0.58 1 calc R U P A 1
H35B H 1.077548 -0.022611 0.183754 0.118 Uiso 0.58 1 calc R U P A 1
H35C H 1.181451 0.007155 0.166450 0.118 Uiso 0.58 1 calc R U P A 1
C36 C 1.1527(17) 0.2045(15) 0.1913(8) 0.110(6) Uiso 0.58 1 d . . P A 1
H36A H 1.120590 0.239012 0.165802 0.164 Uiso 0.58 1 calc R U P A 1
H36B H 1.154612 0.246587 0.214261 0.164 Uiso 0.58 1 calc R U P A 1
H36C H 1.218503 0.177741 0.178524 0.164 Uiso 0.58 1 calc R U P A 1
Mo1B Mo 0.8985(3) 0.1482(2) 0.26294(9) 0.0544(6) Uani 0.42 1 d . . P A 2
C1B C 0.953(2) 0.2186(15) 0.3052(11) 0.086(8) Uani 0.42 1 d . . P A 2
O1B O 0.9812(14) 0.2507(10) 0.3321(6) 0.083(4) Uani 0.42 1 d . . P A 2
C2B C 0.8997(12) 0.2251(11) 0.2017(6) 0.054(4) Uani 0.42 1 d . . P A 2
O2B O 0.9027(11) 0.2695(11) 0.1634(5) 0.088(4) Uani 0.42 1 d . . P A 2
C6B C 0.8484(17) 0.0192(14) 0.2402(5) 0.090(9) Uani 0.42 1 d G . P A 2
H6B H 0.834232 0.019267 0.209653 0.109 Uiso 0.42 1 calc R U P A 2
C7B C 0.9418(14) -0.0110(13) 0.2547(8) 0.099(10) Uani 0.42 1 d G . P A 2
H7B H 0.999413 -0.034171 0.235257 0.119 Uiso 0.42 1 calc R U P A 2
C8B C 0.9316(13) 0.0005(13) 0.3040(8) 0.104(11) Uani 0.42 1 d G . P A 2
H8B H 0.981456 -0.013918 0.322500 0.124 Uiso 0.42 1 calc R U P A 2
C9B C 0.8320(14) 0.0377(11) 0.3199(5) 0.073(6) Uani 0.42 1 d G . P A 2
H9B H 0.805177 0.052037 0.350816 0.088 Uiso 0.42 1 calc R U P A 2
C10B C 0.7806(11) 0.0493(11) 0.2805(6) 0.084(7) Uani 0.42 1 d G . P A 2
H10B H 0.714188 0.072547 0.281072 0.101 Uiso 0.42 1 calc R U P A 2
P1B P 0.7586(3) 0.2708(2) 0.28283(14) 0.0517(9) Uani 0.42 1 d . . P A 2
C5B C 0.6701(15) 0.2466(12) 0.3360(7) 0.067(4) Uani 0.42 1 d . . P A 2
H5B1 H 0.701488 0.238630 0.363828 0.101 Uiso 0.42 1 calc R U P A 2
H5B2 H 0.645248 0.189632 0.333912 0.101 Uiso 0.42 1 calc R U P A 2
H5B3 H 0.616809 0.298657 0.338488 0.101 Uiso 0.42 1 calc R U P A 2
C11B C 0.7900(9) 0.3826(6) 0.2912(3) 0.039(5) Uiso 0.42 1 d G . P A 2
C12B C 0.7763(9) 0.4240(8) 0.3347(3) 0.063(4) Uani 0.42 1 d G . P A 2
H12B H 0.745477 0.399748 0.364268 0.075 Uiso 0.42 1 calc R U P A 2
C13B C 0.8179(9) 0.5088(7) 0.3252(4) 0.066(5) Uani 0.42 1 d G . P A 2
H13B H 0.819071 0.549914 0.347478 0.080 Uiso 0.42 1 calc R U P A 2
C14B C 0.8572(8) 0.5199(6) 0.2758(4) 0.055(4) Uani 0.42 1 d G . P A 2
H14B H 0.888796 0.569519 0.260021 0.066 Uiso 0.42 1 calc R U P A 2
C15B C 0.8400(7) 0.4419(7) 0.2548(3) 0.045(3) Uani 0.42 1 d G . P A 2
H15B H 0.858295 0.431469 0.222759 0.055 Uiso 0.42 1 calc R U P A 2
P2B P 1.0740(14) 0.1375(13) 0.2269(8) 0.114(6) Uani 0.42 1 d . . P A 2
C34B C 1.166(2) 0.0746(18) 0.2617(10) 0.080(6) Uiso 0.42 1 d . . P A 2
H34D H 1.151149 0.012257 0.273284 0.120 Uiso 0.42 1 calc R U P A 2
H34E H 1.166389 0.108618 0.288279 0.120 Uiso 0.42 1 calc R U P A 2
H34F H 1.229464 0.069459 0.241943 0.120 Uiso 0.42 1 calc R U P A 2
C35B C 1.121(3) 0.254(3) 0.2175(15) 0.144(12) Uiso 0.42 1 d . . P A 2
H35D H 1.125604 0.278178 0.184345 0.216 Uiso 0.42 1 calc R U P A 2
H35E H 1.184759 0.244810 0.226818 0.216 Uiso 0.42 1 calc R U P A 2
H35F H 1.076689 0.298358 0.236514 0.216 Uiso 0.42 1 calc R U P A 2
C36B C 1.114(3) 0.088(3) 0.1692(15) 0.143(12) Uiso 0.42 1 d . . P A 2
H36D H 1.070067 0.117254 0.147523 0.214 Uiso 0.42 1 calc R U P A 2
H36E H 1.114817 0.021127 0.173844 0.214 Uiso 0.42 1 calc R U P A 2
H36F H 1.179319 0.101274 0.156211 0.214 Uiso 0.42 1 calc R U P A 2
S2B S 0.6617(5) 0.2341(4) 0.2030(2) 0.0672(15) Uani 0.42 1 d . . P A 2
C3B C 0.681(2) 0.3188(15) 0.2380(6) 0.056(6) Uani 0.42 1 d . . P A 2
C4B C 0.5923(16) 0.308(2) 0.1546(9) 0.044(5) Uani 0.42 1 d . . P A 2
H4B1 H 0.529394 0.337848 0.169395 0.066 Uiso 0.42 1 calc R U P A 2
H4B2 H 0.583265 0.267070 0.132411 0.066 Uiso 0.42 1 calc R U P A 2
H4B3 H 0.629596 0.355480 0.137952 0.066 Uiso 0.42 1 calc R U P A 2
C16 C 0.5181(5) 0.5900(4) 0.3260(3) 0.0570(16) Uani 1 1 d . . . . .
C17 C 0.5222(5) 0.6014(4) 0.2755(2) 0.0565(16) Uani 1 1 d . . . . .
H17 H 0.473762 0.579547 0.263672 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5936(5) 0.6432(4) 0.2416(2) 0.0551(15) Uani 1 1 d . . . . .
C19 C 0.6709(5) 0.6720(4) 0.2598(3) 0.0564(15) Uani 1 1 d . . . . .
H19 H 0.725510 0.689371 0.239096 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6632(5) 0.6739(4) 0.3099(3) 0.0563(16) Uani 1 1 d . . . . .
C21 C 0.5933(5) 0.6297(4) 0.3411(2) 0.0531(14) Uani 1 1 d . . . . .
H21 H 0.594963 0.625552 0.373657 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4321(7) 0.5575(5) 0.3602(3) 0.076(2) Uani 1 1 d . . . . .
C23 C 0.3794(10) 0.4955(8) 0.3369(4) 0.109(4) Uani 1 1 d . . . . .
H23A H 0.323996 0.477810 0.359173 0.163 Uiso 1 1 calc R U . . .
H23B H 0.423949 0.439424 0.328330 0.163 Uiso 1 1 calc R U . . .
H23C H 0.357349 0.530456 0.308805 0.163 Uiso 1 1 calc R U . . .
C24 C 0.3609(7) 0.6476(6) 0.3734(4) 0.085(2) Uani 1 1 d . . . . .
H24A H 0.392175 0.684362 0.389918 0.128 Uiso 1 1 calc R U . . .
H24B H 0.303016 0.630326 0.393676 0.128 Uiso 1 1 calc R U . . .
H24C H 0.343111 0.684471 0.344793 0.128 Uiso 1 1 calc R U . . .
C25 C 0.4646(9) 0.4994(6) 0.4049(3) 0.094(3) Uani 1 1 d . . . . .
H25A H 0.504259 0.533638 0.418270 0.141 Uiso 1 1 calc R U . . .
H25B H 0.502251 0.439776 0.396666 0.141 Uiso 1 1 calc R U . . .
H25C H 0.407883 0.488447 0.428020 0.141 Uiso 1 1 calc R U . . .
C26 C 0.5864(6) 0.6691(5) 0.1885(3) 0.0651(18) Uani 1 1 d . . . . .
C27 C 0.5029(7) 0.6318(6) 0.1736(3) 0.080(2) Uani 1 1 d . . . . .
H27A H 0.513025 0.563820 0.179045 0.120 Uiso 1 1 calc R U . . .
H27B H 0.501141 0.651172 0.140253 0.120 Uiso 1 1 calc R U . . .
H27C H 0.441747 0.656877 0.192045 0.120 Uiso 1 1 calc R U . . .
C28 C 0.5633(8) 0.7781(5) 0.1812(3) 0.085(3) Uani 1 1 d . . . . .
H28A H 0.547633 0.797959 0.149710 0.127 Uiso 1 1 calc R U . . .
H28B H 0.619481 0.804383 0.184861 0.127 Uiso 1 1 calc R U . . .
H28C H 0.508384 0.799941 0.204542 0.127 Uiso 1 1 calc R U . . .
C29 C 0.6823(7) 0.6342(7) 0.1563(3) 0.082(2) Uani 1 1 d . . . . .
H29A H 0.693555 0.566179 0.159111 0.124 Uiso 1 1 calc R U . . .
H29B H 0.735887 0.656212 0.165887 0.124 Uiso 1 1 calc R U . . .
H29C H 0.677703 0.658511 0.123686 0.124 Uiso 1 1 calc R U . . .
C30 C 0.7271(6) 0.7354(6) 0.3276(3) 0.0682(19) Uani 1 1 d . . . . .
C31 C 0.7172(6) 0.7265(6) 0.3819(3) 0.073(2) Uani 1 1 d . . . . .
H31A H 0.735791 0.661384 0.393685 0.110 Uiso 1 1 calc R U . . .
H31B H 0.650367 0.748026 0.395318 0.110 Uiso 1 1 calc R U . . .
H31C H 0.759311 0.764538 0.390815 0.110 Uiso 1 1 calc R U . . .
C32 C 0.8364(7) 0.7154(10) 0.3060(4) 0.112(4) Uani 1 1 d . . . . .
H32A H 0.868983 0.764874 0.311924 0.167 Uiso 1 1 calc R U . . .
H32B H 0.842725 0.713403 0.272124 0.167 Uiso 1 1 calc R U . . .
H32C H 0.865822 0.655617 0.320388 0.167 Uiso 1 1 calc R U . . .
C33 C 0.6857(8) 0.8367(6) 0.3102(3) 0.085(3) Uani 1 1 d . . . . .
H33A H 0.616266 0.848443 0.321347 0.128 Uiso 1 1 calc R U . . .
H33B H 0.697589 0.845249 0.275852 0.128 Uiso 1 1 calc R U . . .
H33C H 0.717041 0.880272 0.322342 0.128 Uiso 1 1 calc R U . . .
B1 B 0.7762(6) 0.7784(5) 0.5434(3) 0.0532(17) Uani 1 1 d . . . . .
C41 C 0.8063(4) 0.6616(4) 0.5493(2) 0.0507(14) Uani 1 1 d . . . . .
C42 C 0.7897(5) 0.6047(4) 0.5172(3) 0.0561(15) Uani 1 1 d . . . . .
H42 H 0.753059 0.632436 0.493398 0.067 Uiso 1 1 calc R U . . .
C43 C 0.8257(6) 0.5070(5) 0.5188(3) 0.0633(17) Uani 1 1 d . . . . .
C44 C 0.8786(6) 0.4647(5) 0.5550(3) 0.071(2) Uani 1 1 d . . . . .
H44 H 0.901662 0.399888 0.557376 0.085 Uiso 1 1 calc R U . . .
C45 C 0.8961(6) 0.5192(5) 0.5866(3) 0.068(2) Uani 1 1 d . . . . .
C46 C 0.8611(5) 0.6161(4) 0.5845(3) 0.0582(16) Uani 1 1 d . . . . .
H46 H 0.874451 0.651234 0.606887 0.070 Uiso 1 1 calc R U . . .
C47 C 0.8027(7) 0.4480(5) 0.4853(3) 0.077(2) Uani 1 1 d . . . . .
F1 F 0.7341(8) 0.4893(5) 0.4612(4) 0.189(5) Uani 1 1 d . . . . .
F2 F 0.7738(7) 0.3704(5) 0.5045(3) 0.138(3) Uani 1 1 d . . . . .
F3 F 0.8765(7) 0.4215(9) 0.4541(4) 0.189(5) Uani 1 1 d . . . . .
C48 C 0.9530(7) 0.4725(6) 0.6256(4) 0.084(3) Uani 1 1 d . . . . .
F4 F 0.9896(5) 0.5323(4) 0.6458(2) 0.107(2) Uani 1 1 d . . . . .
F5 F 0.9026(6) 0.4211(4) 0.6585(2) 0.123(2) Uani 1 1 d . . . . .
F6 F 1.0328(5) 0.4098(4) 0.6075(3) 0.124(2) Uani 1 1 d . . . . .
C51 C 0.6866(5) 0.8130(4) 0.5117(2) 0.0473(13) Uani 1 1 d . . . . .
C52 C 0.6069(5) 0.7653(4) 0.5188(2) 0.0501(14) Uani 1 1 d . . . . .
H52 H 0.607668 0.710265 0.539916 0.060 Uiso 1 1 calc R U . . .
C53 C 0.5255(5) 0.7961(4) 0.4956(2) 0.0521(14) Uani 1 1 d . . . . .
C54 C 0.5219(5) 0.8788(4) 0.4643(2) 0.0514(14) Uani 1 1 d . . . . .
H54 H 0.467908 0.900608 0.448891 0.062 Uiso 1 1 calc R U . . .
C55 C 0.5996(5) 0.9275(4) 0.4567(2) 0.0491(13) Uani 1 1 d . . . . .
C56 C 0.6810(5) 0.8956(4) 0.4796(2) 0.0490(13) Uani 1 1 d . . . . .
H56 H 0.732897 0.930015 0.473400 0.059 Uiso 1 1 calc R U . . .
C57 C 0.4457(6) 0.7395(5) 0.5040(3) 0.0665(19) Uani 1 1 d . . . . .
F7 F 0.4127(3) 0.7175(3) 0.55098(19) 0.0796(12) Uani 1 1 d . . . . .
F8 F 0.4735(4) 0.6555(4) 0.4873(3) 0.115(2) Uani 1 1 d . . . . .
F9 F 0.3661(4) 0.7817(4) 0.4862(2) 0.0965(17) Uani 1 1 d . . . . .
C58 C 0.5978(5) 1.0147(4) 0.4223(3) 0.0590(16) Uani 1 1 d . . . . .
F10 F 0.6458(4) 1.0782(3) 0.43279(19) 0.0813(13) Uani 1 1 d . . . . .
F11 F 0.6353(6) 0.9953(4) 0.37764(18) 0.117(2) Uani 1 1 d . . . . .
F12 F 0.5079(3) 1.0608(3) 0.41901(19) 0.0813(13) Uani 1 1 d . . . . .
C61 C 0.8795(4) 0.8136(4) 0.5182(2) 0.0478(13) Uani 1 1 d . . . . .
C62 C 0.9140(5) 0.8110(4) 0.4694(2) 0.0499(14) Uani 1 1 d . . . . .
H62 H 0.873804 0.794940 0.450206 0.060 Uiso 1 1 calc R U . . .
C63 C 1.0053(5) 0.8315(4) 0.4486(2) 0.0510(14) Uani 1 1 d . . . . .
C64 C 1.0687(5) 0.8546(4) 0.4758(3) 0.0556(15) Uani 1 1 d . . . . .
H64 H 1.130450 0.868377 0.461845 0.067 Uiso 1 1 calc R U . . .
C65 C 1.0368(5) 0.8565(4) 0.5245(2) 0.0518(14) Uani 1 1 d . . . . .
C66 C 0.9437(4) 0.8374(4) 0.5451(2) 0.0484(13) Uani 1 1 d . . . . .
H66 H 0.923621 0.840647 0.577767 0.058 Uiso 1 1 calc R U . . .
C67 C 1.0411(5) 0.8286(5) 0.3962(3) 0.0603(16) Uani 1 1 d . . . . .
F13 F 1.1167(4) 0.7583(3) 0.38749(17) 0.0832(13) Uani 1 1 d . . . . .
F14 F 1.0757(3) 0.9074(3) 0.37564(16) 0.0748(11) Uani 1 1 d . . . . .
F15 F 0.9729(4) 0.8174(4) 0.37208(16) 0.0877(14) Uani 1 1 d . . . . .
C68 C 1.1045(5) 0.8780(5) 0.5550(3) 0.0670(19) Uani 1 1 d . . . . .
F16 F 1.1568(5) 0.8029(4) 0.5732(2) 0.109(2) Uani 1 1 d . . . . .
F17 F 1.0591(4) 0.9272(4) 0.5902(2) 0.1060(19) Uani 1 1 d . . . . .
F18 F 1.1673(5) 0.9332(5) 0.5309(3) 0.127(2) Uani 1 1 d . . . . .
C71 C 0.7311(4) 0.8245(4) 0.5937(2) 0.0503(13) Uani 1 1 d . . . . .
C72 C 0.7238(4) 0.9223(4) 0.5950(2) 0.0498(13) Uani 1 1 d . . . . .
H72 H 0.750983 0.958624 0.568230 0.060 Uiso 1 1 calc R U . . .
C73 C 0.6770(5) 0.9671(4) 0.6352(3) 0.0567(16) Uani 1 1 d . . . . .
C74 C 0.6379(7) 0.9156(5) 0.6756(3) 0.072(2) Uani 1 1 d . . . . .
H74 H 0.606508 0.945032 0.702519 0.087 Uiso 1 1 calc R U . . .
C75 C 0.6462(8) 0.8189(6) 0.6754(3) 0.089(3) Uani 1 1 d . . . . .
C76 C 0.6906(6) 0.7747(5) 0.6349(3) 0.0674(18) Uani 1 1 d . . . . .
H76 H 0.693048 0.709647 0.635659 0.081 Uiso 1 1 calc R U . . .
C77 C 0.6669(5) 1.0715(5) 0.6359(2) 0.0585(15) Uani 1 1 d . . . . .
F19 F 0.7026(4) 1.0960(3) 0.67144(17) 0.0847(14) Uani 1 1 d . . . . .
F20 F 0.7116(4) 1.1162(3) 0.59539(17) 0.0777(12) Uani 1 1 d . . . . .
F21 F 0.5736(4) 1.1144(3) 0.6401(2) 0.0897(14) Uani 1 1 d . . . . .
C78 C 0.602(2) 0.7627(10) 0.7194(6) 0.181(10) Uani 1 1 d . . . . .
F22 F 0.5850(13) 0.8041(7) 0.7574(3) 0.267(9) Uani 1 1 d . . . . .
F23 F 0.5243(13) 0.7326(11) 0.7121(6) 0.264(10) Uani 1 1 d . . . . .
F24 F 0.6531(16) 0.6804(8) 0.7280(3) 0.241(8) Uani 1 1 d . . . . .
B2 B 0.2689(7) 0.8090(6) 0.0590(3) 0.0608(19) Uani 1 1 d . . . . .
C81 C 0.2878(5) 0.7040(5) 0.0398(2) 0.0578(15) Uani 1 1 d . . . . .
C82 C 0.2380(5) 0.6785(5) 0.0065(3) 0.0618(16) Uani 1 1 d . . . . .
H82 H 0.193219 0.724586 -0.007415 0.074 Uiso 1 1 calc R U . . .
C83 C 0.2531(6) 0.5872(5) -0.0064(3) 0.0677(18) Uani 1 1 d . . . . .
C84 C 0.3155(6) 0.5157(6) 0.0140(3) 0.0715(19) Uani 1 1 d . . . . .
H84 H 0.326061 0.454613 0.004961 0.086 Uiso 1 1 calc R U . . .
C85 C 0.3633(6) 0.5381(5) 0.0494(3) 0.0690(18) Uani 1 1 d . . . . .
C86 C 0.3494(6) 0.6291(5) 0.0612(3) 0.0657(17) Uani 1 1 d . . . . .
H86 H 0.382354 0.641774 0.084509 0.079 Uiso 1 1 calc R U . . .
C87 C 0.1992(9) 0.5650(6) -0.0430(3) 0.088(3) Uani 1 1 d . . . . .
F25 F 0.1955(9) 0.4783(5) -0.0437(3) 0.175(4) Uani 1 1 d . . . . .
F26 F 0.1139(7) 0.6076(9) -0.0415(5) 0.220(7) Uani 1 1 d . . . . .
F27 F 0.2401(9) 0.5905(10) -0.0858(3) 0.208(6) Uani 1 1 d . . . . .
C88 C 0.4317(8) 0.4624(6) 0.0730(4) 0.086(3) Uani 1 1 d . . . . .
F28 F 0.5129(5) 0.4927(4) 0.0792(2) 0.1073(18) Uani 1 1 d . . . . .
F29 F 0.3948(5) 0.4329(8) 0.1158(3) 0.193(5) Uani 1 1 d . . . . .
F30 F 0.4692(6) 0.3900(4) 0.0482(3) 0.135(3) Uani 1 1 d . . . . .
C91 C 0.2166(5) 0.8931(5) 0.0231(2) 0.0590(16) Uani 1 1 d . . . . .
C92 C 0.2466(6) 0.8983(5) -0.0267(2) 0.0616(16) Uani 1 1 d . . . . .
H92 H 0.292015 0.849152 -0.039426 0.074 Uiso 1 1 calc R U . . .
C93 C 0.2113(6) 0.9737(5) -0.0575(3) 0.0654(18) Uani 1 1 d . . . . .
C94 C 0.1462(6) 1.0499(5) -0.0399(3) 0.0670(18) Uani 1 1 d . . . . .
H94 H 0.123400 1.101330 -0.060500 0.080 Uiso 1 1 calc R U . . .
C95 C 0.1157(6) 1.0480(5) 0.0091(3) 0.0652(18) Uani 1 1 d . . . . .
C96 C 0.1499(5) 0.9700(5) 0.0397(3) 0.0619(17) Uani 1 1 d . . . . .
H96 H 0.127294 0.969384 0.072348 0.074 Uiso 1 1 calc R U . . .
C97 C 0.2422(7) 0.9756(6) -0.1110(3) 0.075(2) Uani 1 1 d . . . . .
F31 F 0.2808(4) 1.0510(4) -0.12930(17) 0.0914(14) Uani 1 1 d . . . . .
F32 F 0.3050(7) 0.9001(4) -0.1237(2) 0.126(3) Uani 1 1 d . . . . .
F33 F 0.1624(6) 0.9813(6) -0.13196(19) 0.132(3) Uani 1 1 d . . . . .
C98 C 0.0508(7) 1.1312(6) 0.0296(3) 0.074(2) Uani 1 1 d . . . . .
F34 F 0.0971(4) 1.1806(4) 0.0505(2) 0.1055(18) Uani 1 1 d . . . . .
F35 F -0.0209(5) 1.1058(4) 0.0639(3) 0.117(2) Uani 1 1 d . . . . .
F36 F 0.0060(7) 1.1897(5) -0.0022(3) 0.146(3) Uani 1 1 d . . . . .
C101 C 0.1999(6) 0.7962(5) 0.1112(3) 0.0626(17) Uani 1 1 d . . . . .
C102 C 0.1021(6) 0.7840(5) 0.1143(3) 0.0675(18) Uani 1 1 d . . . . .
H102 H 0.076241 0.787646 0.086224 0.081 Uiso 1 1 calc R U . . .
C103 C 0.0422(7) 0.7667(6) 0.1580(3) 0.075(2) Uani 1 1 d . . . . .
C104 C 0.0782(6) 0.7609(6) 0.2005(3) 0.072(2) Uani 1 1 d . . . . .
H104 H 0.038725 0.748524 0.229759 0.087 Uiso 1 1 calc R U . . .
C105 C 0.1729(6) 0.7738(5) 0.1985(3) 0.0667(18) Uani 1 1 d . . . . .
C106 C 0.2338(6) 0.7911(5) 0.1546(3) 0.0638(18) Uani 1 1 d . . . . .
H106 H 0.298162 0.799294 0.154454 0.077 Uiso 1 1 calc R U . . .
C107 C -0.0614(7) 0.7523(7) 0.1603(3) 0.085(2) Uani 1 1 d . . . . .
F37 F -0.0795(4) 0.6695(5) 0.1857(2) 0.1025(17) Uani 1 1 d . . . . .
F38 F -0.0872(4) 0.7530(5) 0.1183(2) 0.111(2) Uani 1 1 d . . . . .
F39 F -0.1262(5) 0.8185(6) 0.1832(3) 0.127(2) Uani 1 1 d . . . . .
C108 C 0.2140(8) 0.7677(7) 0.2437(3) 0.086(3) Uani 1 1 d . . . . .
F40 F 0.2590(7) 0.6814(5) 0.2561(2) 0.142(3) Uani 1 1 d . . . . .
F41 F 0.1489(6) 0.7908(7) 0.2801(2) 0.152(3) Uani 1 1 d . . . . .
F42 F 0.2822(6) 0.8198(6) 0.2406(2) 0.136(3) Uani 1 1 d . . . . .
C111 C 0.3711(5) 0.8458(5) 0.0620(3) 0.0599(16) Uani 1 1 d . . . . .
C112 C 0.3694(6) 0.9247(5) 0.0850(3) 0.0643(17) Uani 1 1 d . . . . .
H112 H 0.309732 0.952186 0.101260 0.077 Uiso 1 1 calc R U . . .
C113 C 0.4517(6) 0.9645(5) 0.0850(3) 0.0668(18) Uani 1 1 d . . . . .
C114 C 0.5420(6) 0.9268(5) 0.0603(3) 0.071(2) Uani 1 1 d . . . . .
H114 H 0.597916 0.953514 0.059829 0.086 Uiso 1 1 calc R U . . .
C115 C 0.5462(5) 0.8493(5) 0.0368(3) 0.0634(17) Uani 1 1 d . . . . .
C116 C 0.4620(6) 0.8095(5) 0.0381(3) 0.0642(18) Uani 1 1 d . . . . .
H116 H 0.467346 0.756199 0.022138 0.077 Uiso 1 1 calc R U . . .
C117 C 0.4464(7) 1.0457(6) 0.1130(4) 0.082(2) Uani 1 1 d . . . . .
F43 F 0.4795(7) 1.0208(4) 0.1537(2) 0.129(3) Uani 1 1 d . . . . .
F44 F 0.4995(5) 1.1116(4) 0.0895(3) 0.118(2) Uani 1 1 d . . . . .
F45 F 0.3567(5) 1.0942(4) 0.1232(3) 0.113(2) Uani 1 1 d . . . . .
C118 C 0.6436(7) 0.8065(6) 0.0106(4) 0.082(2) Uani 1 1 d . . . . .
F46 F 0.6865(5) 0.8721(5) -0.0187(3) 0.1152(19) Uani 1 1 d . . . . .
F47 F 0.6404(5) 0.7406(6) -0.0133(4) 0.183(5) Uani 1 1 d . . . . .
F48 F 0.7084(5) 0.7783(7) 0.0401(3) 0.151(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo2 C15 2.202(8) . ?
Mo2 C11 2.237(8) . ?
Mo2 C12B 2.244(11) . ?
Mo2 C21 2.277(6) . ?
Mo2 C19 2.283(7) . ?
Mo2 C17 2.299(6) . ?
Mo2 C16 2.307(7) . ?
Mo2 C11B 2.335(12) . ?
Mo2 C14 2.339(7) . ?
Mo2 C20 2.351(6) . ?
Mo2 C18 2.374(6) . ?
Mo2 C12 2.393(7) . ?
Mo2 S1 2.4297(18) . ?
S1 C3 1.590(16) . ?
S1 C3B 1.67(2) . ?
Mo1 C1 1.976(16) . ?
Mo1 C2 1.997(15) . ?
Mo1 C8 2.309(12) . ?
Mo1 C9 2.317(10) . ?
Mo1 C7 2.363(12) . ?
Mo1 C10 2.375(11) . ?
Mo1 C6 2.402(12) . ?
Mo1 P1 2.446(3) . ?
Mo1 P2 2.469(13) . ?
C1 O1 1.131(17) . ?
C2 O2 1.153(18) . ?
C6 C10 1.4200 . ?
C6 C7 1.4200 . ?
C6 H6 0.9300 . ?
C7 C8 1.4200 . ?
C7 H7 0.9300 . ?
C8 C9 1.4200 . ?
C8 H8 0.9300 . ?
C9 C10 1.4200 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
P1 C5 1.809(12) . ?
P1 C11 1.817(6) . ?
P1 C3 1.846(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 S2 1.681(15) . ?
S2 C4 1.83(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C11 C12 1.4200 . ?
C11 C15 1.4200 . ?
C12 C13 1.4200 . ?
C12 H12 0.9300 . ?
C13 C14 1.4200 . ?
C13 H13 0.9300 . ?
C14 C15 1.4200 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
P2 C36 1.77(3) . ?
P2 C34 1.83(2) . ?
P2 C35 1.846(18) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Mo1B C2B 1.941(15) . ?
Mo1B C1B 2.00(2) . ?
Mo1B C7B 2.299(18) . ?
Mo1B C6B 2.309(19) . ?
Mo1B C8B 2.301(18) . ?
Mo1B C10B 2.317(16) . ?
Mo1B C9B 2.312(17) . ?
Mo1B P1B 2.434(5) . ?
Mo1B P2B 2.48(2) . ?
C1B O1B 1.11(3) . ?
C2B O2B 1.19(2) . ?
C6B C10B 1.4200 . ?
C6B C7B 1.4200 . ?
C6B H6B 0.9300 . ?
C7B C8B 1.4200 . ?
C7B H7B 0.9300 . ?
C8B C9B 1.4200 . ?
C8B H8B 0.9300 . ?
C9B C10B 1.4200 . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
P1B C11B 1.800(8) . ?
P1B C3B 1.820(19) . ?
P1B C5B 1.82(2) . ?
C5B H5B1 0.9600 . ?
C5B H5B2 0.9600 . ?
C5B H5B3 0.9600 . ?
C11B C15B 1.4200 . ?
C11B C12B 1.4200 . ?
C12B C13B 1.4200 . ?
C12B H12B 0.9300 . ?
C13B C14B 1.4200 . ?
C13B H13B 0.9300 . ?
C14B C15B 1.4200 . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
P2B C36B 1.84(4) . ?
P2B C34B 1.81(3) . ?
P2B C35B 1.88(4) . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
S2B C3B 1.76(2) . ?
S2B C4B 1.93(3) . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
C16 C17 1.423(10) . ?
C16 C21 1.439(9) . ?
C16 C22 1.511(12) . ?
C17 C18 1.417(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.428(9) . ?
C18 C26 1.531(9) . ?
C19 C20 1.420(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(10) . ?
C20 C30 1.554(9) . ?
C21 H21 0.9300 . ?
C22 C24 1.536(13) . ?
C22 C25 1.527(11) . ?
C22 C23 1.535(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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 C27 1.520(11) . ?
C26 C29 1.533(13) . ?
C26 C28 1.539(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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 C31 1.524(11) . ?
C30 C32 1.537(13) . ?
C30 C33 1.524(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
B1 C61 1.632(11) . ?
B1 C71 1.642(10) . ?
B1 C51 1.646(8) . ?
B1 C41 1.653(9) . ?
C41 C42 1.386(9) . ?
C41 C46 1.398(8) . ?
C42 C43 1.405(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(10) . ?
C43 C47 1.476(11) . ?
C44 C45 1.355(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(10) . ?
C45 C48 1.503(10) . ?
C46 H46 0.9300 . ?
C47 F3 1.275(12) . ?
C47 F1 1.295(10) . ?
C47 F2 1.279(11) . ?
C48 F5 1.300(11) . ?
C48 F4 1.319(10) . ?
C48 F6 1.375(12) . ?
C51 C52 1.384(9) . ?
C51 C56 1.402(9) . ?
C52 C53 1.397(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(9) . ?
C53 C57 1.466(10) . ?
C54 C55 1.368(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.395(8) . ?
C55 C58 1.487(9) . ?
C56 H56 0.9300 . ?
C57 F8 1.328(9) . ?
C57 F9 1.324(8) . ?
C57 F7 1.355(10) . ?
C58 F11 1.336(9) . ?
C58 F10 1.323(8) . ?
C58 F12 1.329(8) . ?
C61 C62 1.396(9) . ?
C61 C66 1.398(8) . ?
C62 C63 1.376(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.390(9) . ?
C63 C67 1.496(10) . ?
C64 C65 1.386(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.390(9) . ?
C65 C68 1.495(8) . ?
C66 H66 0.9300 . ?
C67 F15 1.319(8) . ?
C67 F14 1.336(9) . ?
C67 F13 1.342(8) . ?
C68 F16 1.297(9) . ?
C68 F17 1.311(10) . ?
C68 F18 1.329(10) . ?
C71 C76 1.379(10) . ?
C71 C72 1.401(9) . ?
C72 C73 1.394(9) . ?
C72 H72 0.9300 . ?
C73 C74 1.369(11) . ?
C73 C77 1.487(9) . ?
C74 C75 1.377(11) . ?
C74 H74 0.9300 . ?
C75 C76 1.389(12) . ?
C75 C78 1.498(16) . ?
C76 H76 0.9300 . ?
C77 F20 1.352(9) . ?
C77 F19 1.324(8) . ?
C77 F21 1.336(8) . ?
C78 F23 1.31(3) . ?
C78 F22 1.275(15) . ?
C78 F24 1.29(3) . ?
B2 C101 1.633(12) . ?
B2 C81 1.641(11) . ?
B2 C91 1.637(10) . ?
B2 C111 1.633(11) . ?
C81 C82 1.397(9) . ?
C81 C86 1.402(10) . ?
C82 C83 1.386(11) . ?
C82 H82 0.9300 . ?
C83 C84 1.368(11) . ?
C83 C87 1.492(11) . ?
C84 C85 1.410(10) . ?
C84 H84 0.9300 . ?
C85 C86 1.369(11) . ?
C85 C88 1.492(11) . ?
C86 H86 0.9300 . ?
C87 F26 1.238(13) . ?
C87 F25 1.263(11) . ?
C87 F27 1.290(13) . ?
C88 F29 1.287(13) . ?
C88 F30 1.316(12) . ?
C88 F28 1.338(11) . ?
C91 C92 1.407(10) . ?
C91 C96 1.393(11) . ?
C92 C93 1.381(10) . ?
C92 H92 0.9300 . ?
C93 C94 1.385(12) . ?
C93 C97 1.511(11) . ?
C94 C95 1.387(11) . ?
C94 H94 0.9300 . ?
C95 C96 1.397(10) . ?
C95 C98 1.488(12) . ?
C96 H96 0.9300 . ?
C97 F31 1.304(10) . ?
C97 F32 1.319(11) . ?
C97 F33 1.346(10) . ?
C98 F35 1.336(11) . ?
C98 F34 1.306(9) . ?
C98 F36 1.319(10) . ?
C101 C102 1.399(11) . ?
C101 C106 1.394(9) . ?
C102 C103 1.394(12) . ?
C102 H102 0.9300 . ?
C103 C104 1.385(11) . ?
C103 C107 1.493(13) . ?
C104 C105 1.364(12) . ?
C104 H104 0.9300 . ?
C105 C106 1.403(11) . ?
C105 C108 1.495(10) . ?
C106 H106 0.9300 . ?
C107 F38 1.313(10) . ?
C107 F37 1.350(11) . ?
C107 F39 1.346(12) . ?
C108 F42 1.300(12) . ?
C108 F41 1.292(12) . ?
C108 F40 1.323(12) . ?
C111 C112 1.383(10) . ?
C111 C116 1.382(11) . ?
C112 C113 1.378(11) . ?
C112 H112 0.9300 . ?
C113 C114 1.390(12) . ?
C113 C117 1.489(11) . ?
C114 C115 1.366(11) . ?
C114 H114 0.9300 . ?
C115 C116 1.394(10) . ?
C115 C118 1.505(13) . ?
C116 H116 0.9300 . ?
C117 F45 1.329(11) . ?
C117 F43 1.311(11) . ?
C117 F44 1.345(11) . ?
C118 F47 1.253(12) . ?
C118 F46 1.329(11) . ?
C118 F48 1.326(11) . ?

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
C15 Mo2 C11 37.30(13) . . ?
C15 Mo2 C21 114.8(3) . . ?
C11 Mo2 C21 140.8(2) . . ?
C12B Mo2 C21 103.9(3) . . ?
C15 Mo2 C19 109.1(2) . . ?
C11 Mo2 C19 137.8(3) . . ?
C12B Mo2 C19 129.3(3) . . ?
C21 Mo2 C19 64.4(2) . . ?
C15 Mo2 C17 173.0(2) . . ?
C11 Mo2 C17 148.4(2) . . ?
C12B Mo2 C17 157.4(3) . . ?
C21 Mo2 C17 62.9(2) . . ?
C19 Mo2 C17 63.9(2) . . ?
C15 Mo2 C16 145.4(3) . . ?
C11 Mo2 C16 143.6(2) . . ?
C12B Mo2 C16 122.7(3) . . ?
C21 Mo2 C16 36.6(2) . . ?
C19 Mo2 C16 78.3(2) . . ?
C17 Mo2 C16 36.0(2) . . ?
C12B Mo2 C11B 36.06(17) . . ?
C21 Mo2 C11B 139.9(3) . . ?
C19 Mo2 C11B 133.7(3) . . ?
C17 Mo2 C11B 152.3(3) . . ?
C16 Mo2 C11B 147.1(3) . . ?
C15 Mo2 C14 36.29(11) . . ?
C11 Mo2 C14 60.22(13) . . ?
C21 Mo2 C14 82.6(2) . . ?
C19 Mo2 C14 110.8(2) . . ?
C17 Mo2 C14 144.2(2) . . ?
C16 Mo2 C14 109.1(2) . . ?
C15 Mo2 C20 101.2(2) . . ?
C11 Mo2 C20 138.5(3) . . ?
C12B Mo2 C20 107.1(3) . . ?
C21 Mo2 C20 34.8(3) . . ?
C19 Mo2 C20 35.6(2) . . ?
C17 Mo2 C20 73.1(2) . . ?
C16 Mo2 C20 64.6(2) . . ?
C11B Mo2 C20 134.4(3) . . ?
C14 Mo2 C20 84.0(2) . . ?
C15 Mo2 C18 138.5(3) . . ?
C11 Mo2 C18 143.9(2) . . ?
C12B Mo2 C18 164.2(3) . . ?
C21 Mo2 C18 74.7(2) . . ?
C19 Mo2 C18 35.6(2) . . ?
C17 Mo2 C18 35.3(3) . . ?
C16 Mo2 C18 65.4(2) . . ?
C11B Mo2 C18 143.3(3) . . ?
C14 Mo2 C18 145.6(2) . . ?
C20 Mo2 C18 62.6(2) . . ?
C15 Mo2 C12 59.84(13) . . ?
C11 Mo2 C12 35.52(10) . . ?
C21 Mo2 C12 114.8(2) . . ?
C19 Mo2 C12 168.2(2) . . ?
C17 Mo2 C12 127.1(2) . . ?
C16 Mo2 C12 108.2(2) . . ?
C14 Mo2 C12 58.09(11) . . ?
C20 Mo2 C12 137.7(2) . . ?
C18 Mo2 C12 156.0(2) . . ?
C3 S1 Mo2 117.0(5) . . ?
C3B S1 Mo2 111.0(7) . . ?
C1 Mo1 C2 110.8(6) . . ?
C1 Mo1 C8 97.4(6) . . ?
C2 Mo1 C8 145.0(5) . . ?
C1 Mo1 C9 94.9(5) . . ?
C2 Mo1 C9 150.6(5) . . ?
C8 Mo1 C9 35.75(15) . . ?
C1 Mo1 C7 129.2(6) . . ?
C2 Mo1 C7 110.1(5) . . ?
C8 Mo1 C7 35.37(17) . . ?
C9 Mo1 C7 58.8(2) . . ?
C1 Mo1 C10 124.1(5) . . ?
C2 Mo1 C10 115.4(5) . . ?
C8 Mo1 C10 58.73(18) . . ?
C9 Mo1 C10 35.21(14) . . ?
C7 Mo1 C10 58.0(2) . . ?
C1 Mo1 C6 152.6(6) . . ?
C2 Mo1 C6 96.6(5) . . ?
C8 Mo1 C6 58.3(2) . . ?
C9 Mo1 C6 58.24(18) . . ?
C7 Mo1 C6 34.66(16) . . ?
C10 Mo1 C6 34.58(15) . . ?
C1 Mo1 P1 76.0(4) . . ?
C2 Mo1 P1 75.9(4) . . ?
C8 Mo1 P1 132.9(3) . . ?
C9 Mo1 P1 97.5(3) . . ?
C7 Mo1 P1 143.3(3) . . ?
C10 Mo1 P1 86.2(3) . . ?
C6 Mo1 P1 110.1(4) . . ?
C1 Mo1 P2 75.2(5) . . ?
C2 Mo1 P2 75.7(5) . . ?
C8 Mo1 P2 92.6(4) . . ?
C9 Mo1 P2 126.6(4) . . ?
C7 Mo1 P2 87.1(4) . . ?
C10 Mo1 P2 145.1(4) . . ?
C6 Mo1 P2 115.1(4) . . ?
P1 Mo1 P2 128.5(3) . . ?
O1 C1 Mo1 173.9(16) . . ?
O2 C2 Mo1 177.8(11) . . ?
C10 C6 C7 108.0 . . ?
C10 C6 Mo1 71.6(4) . . ?
C7 C6 Mo1 71.1(4) . . ?
C10 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Mo1 C6 H6 122.9 . . ?
C6 C7 C8 108.0 . . ?
C6 C7 Mo1 74.2(4) . . ?
C8 C7 Mo1 70.3(4) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Mo1 C7 H7 121.3 . . ?
C9 C8 C7 108.0 . . ?
C9 C8 Mo1 72.4(4) . . ?
C7 C8 Mo1 74.4(4) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Mo1 C8 H8 119.1 . . ?
C8 C9 C10 108.0 . . ?
C8 C9 Mo1 71.8(5) . . ?
C10 C9 Mo1 74.6(4) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Mo1 C9 H9 119.4 . . ?
C6 C10 C9 108.0 . . ?
C6 C10 Mo1 73.8(4) . . ?
C9 C10 Mo1 70.2(4) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Mo1 C10 H10 121.7 . . ?
C5 P1 C11 105.0(5) . . ?
C5 P1 C3 100.4(6) . . ?
C11 P1 C3 96.4(6) . . ?
C5 P1 Mo1 117.4(4) . . ?
C11 P1 Mo1 115.5(3) . . ?
C3 P1 Mo1 118.9(5) . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S1 C3 S2 129.6(9) . . ?
S1 C3 P1 115.2(8) . . ?
S2 C3 P1 115.1(9) . . ?
C3 S2 C4 100.5(8) . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C11 C15 108.0 . . ?
C12 C11 P1 128.8(5) . . ?
C15 C11 P1 123.1(5) . . ?
C12 C11 Mo2 78.2(3) . . ?
C15 C11 Mo2 70.0(3) . . ?
P1 C11 Mo2 120.0(4) . . ?
C13 C12 C11 108.0 . . ?
C13 C12 Mo2 75.3(3) . . ?
C11 C12 Mo2 66.3(3) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Mo2 C12 H12 124.0 . . ?
C14 C13 C12 108.0 . . ?
C14 C13 Mo2 68.5(2) . . ?
C12 C13 Mo2 70.7(3) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Mo2 C13 H13 126.4 . . ?
C15 C14 C13 108.0 . . ?
C15 C14 Mo2 66.6(3) . . ?
C13 C14 Mo2 77.2(3) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Mo2 C14 H14 121.8 . . ?
C14 C15 C11 108.0 . . ?
C14 C15 Mo2 77.1(3) . . ?
C11 C15 Mo2 72.7(3) . . ?
C14 C15 H15 126.0 . . ?
C11 C15 H15 126.0 . . ?
Mo2 C15 H15 116.3 . . ?
C36 P2 C34 110.4(13) . . ?
C36 P2 C35 102.0(11) . . ?
C34 P2 C35 103.9(10) . . ?
C36 P2 Mo1 114.4(9) . . ?
C34 P2 Mo1 111.3(10) . . ?
C35 P2 Mo1 114.0(8) . . ?
P2 C34 H34A 109.5 . . ?
P2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P2 C35 H35A 109.5 . . ?
P2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P2 C36 H36A 109.5 . . ?
P2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2B Mo1B C1B 106.8(10) . . ?
C2B Mo1B C7B 112.2(8) . . ?
C1B Mo1B C7B 125.3(8) . . ?
C2B Mo1B C6B 96.6(7) . . ?
C1B Mo1B C6B 156.0(8) . . ?
C7B Mo1B C6B 35.9(3) . . ?
C2B Mo1B C8B 147.9(8) . . ?
C1B Mo1B C8B 96.5(8) . . ?
C7B Mo1B C8B 36.0(2) . . ?
C6B Mo1B C8B 59.8(3) . . ?
C2B Mo1B C10B 114.8(7) . . ?
C1B Mo1B C10B 131.1(12) . . ?
C7B Mo1B C10B 59.7(3) . . ?
C6B Mo1B C10B 35.8(3) . . ?
C8B Mo1B C10B 59.7(3) . . ?
C2B Mo1B C9B 150.5(7) . . ?
C1B Mo1B C9B 99.4(10) . . ?
C7B Mo1B C9B 59.8(3) . . ?
C6B Mo1B C9B 59.6(3) . . ?
C8B Mo1B C9B 35.9(3) . . ?
C10B Mo1B C9B 35.7(2) . . ?
C2B Mo1B P1B 79.9(5) . . ?
C1B Mo1B P1B 79.6(8) . . ?
C7B Mo1B P1B 143.0(5) . . ?
C6B Mo1B P1B 110.7(6) . . ?
C8B Mo1B P1B 126.9(6) . . ?
C10B Mo1B P1B 83.3(4) . . ?
C9B Mo1B P1B 92.0(5) . . ?
C2B Mo1B P2B 74.8(7) . . ?
C1B Mo1B P2B 76.8(11) . . ?
C7B Mo1B P2B 78.1(7) . . ?
C6B Mo1B P2B 104.7(7) . . ?
C8B Mo1B P2B 89.8(7) . . ?
C10B Mo1B P2B 137.5(6) . . ?
C9B Mo1B P2B 125.4(7) . . ?
P1B Mo1B P2B 138.3(5) . . ?
O1B C1B Mo1B 173(3) . . ?
O2B C2B Mo1B 177.6(17) . . ?
C10B C6B C7B 108.0 . . ?
C10B C6B Mo1B 72.4(6) . . ?
C7B C6B Mo1B 71.7(6) . . ?
C10B C6B H6B 126.0 . . ?
C7B C6B H6B 126.0 . . ?
Mo1B C6B H6B 121.6 . . ?
C8B C7B C6B 108.0 . . ?
C8B C7B Mo1B 72.1(7) . . ?
C6B C7B Mo1B 72.4(7) . . ?
C8B C7B H7B 126.0 . . ?
C6B C7B H7B 126.0 . . ?
Mo1B C7B H7B 121.2 . . ?
C7B C8B C9B 108.0 . . ?
C7B C8B Mo1B 71.9(7) . . ?
C9B C8B Mo1B 72.5(6) . . ?
C7B C8B H8B 126.0 . . ?
C9B C8B H8B 126.0 . . ?
Mo1B C8B H8B 121.3 . . ?
C8B C9B C10B 108.0 . . ?
C8B C9B Mo1B 71.7(6) . . ?
C10B C9B Mo1B 72.3(7) . . ?
C8B C9B H9B 126.0 . . ?
C10B C9B H9B 126.0 . . ?
Mo1B C9B H9B 121.7 . . ?
C6B C10B C9B 108.0 . . ?
C6B C10B Mo1B 71.8(7) . . ?
C9B C10B Mo1B 71.9(7) . . ?
C6B C10B H10B 126.0 . . ?
C9B C10B H10B 126.0 . . ?
Mo1B C10B H10B 121.9 . . ?
C11B P1B C3B 95.9(8) . . ?
C11B P1B C5B 103.1(6) . . ?
C3B P1B C5B 102.7(10) . . ?
C11B P1B Mo1B 114.8(5) . . ?
C3B P1B Mo1B 118.9(6) . . ?
C5B P1B Mo1B 118.1(6) . . ?
P1B C5B H5B1 109.5 . . ?
P1B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
P1B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C15B C11B C12B 108.0 . . ?
C15B C11B P1B 124.7(6) . . ?
C12B C11B P1B 127.2(6) . . ?
C15B C11B Mo2 81.2(4) . . ?
C12B C11B Mo2 68.5(4) . . ?
P1B C11B Mo2 119.7(6) . . ?
C13B C12B C11B 108.0 . . ?
C13B C12B Mo2 78.5(5) . . ?
C11B C12B Mo2 75.4(4) . . ?
C13B C12B H12B 126.0 . . ?
C11B C12B H12B 126.0 . . ?
Mo2 C12B H12B 112.5 . . ?
C12B C13B C14B 108.0 . . ?
C12B C13B Mo2 66.1(4) . . ?
C14B C13B Mo2 80.4(4) . . ?
C12B C13B H13B 126.0 . . ?
C14B C13B H13B 126.0 . . ?
Mo2 C13B H13B 119.1 . . ?
C15B C14B C13B 108.0 . . ?
C15B C14B Mo2 72.3(4) . . ?
C13B C14B Mo2 66.8(3) . . ?
C15B C14B H14B 126.0 . . ?
C13B C14B H14B 126.0 . . ?
Mo2 C14B H14B 126.4 . . ?
C11B C15B C14B 108.0 . . ?
C11B C15B Mo2 65.3(4) . . ?
C14B C15B Mo2 75.5(4) . . ?
C11B C15B H15B 126.0 . . ?
C14B C15B H15B 126.0 . . ?
Mo2 C15B H15B 124.7 . . ?
C36B P2B C34B 102.1(18) . . ?
C36B P2B C35B 104(2) . . ?
C34B P2B C35B 95.8(18) . . ?
C36B P2B Mo1B 118.5(17) . . ?
C34B P2B Mo1B 118.9(14) . . ?
C35B P2B Mo1B 113.9(15) . . ?
P2B C34B H34D 109.5 . . ?
P2B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
P2B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
P2B C35B H35D 109.5 . . ?
P2B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
P2B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
P2B C36B H36D 109.5 . . ?
P2B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
P2B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C3B S2B C4B 104.2(10) . . ?
S1 C3B S2B 123.4(12) . . ?
S1 C3B P1B 121.8(11) . . ?
S2B C3B P1B 114.1(11) . . ?
S2B C4B H4B1 109.5 . . ?
S2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
S2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C17 C16 C21 113.0(6) . . ?
C17 C16 C22 122.7(6) . . ?
C21 C16 C22 123.2(6) . . ?
C17 C16 Mo2 71.7(4) . . ?
C21 C16 Mo2 70.6(4) . . ?
C22 C16 Mo2 135.6(5) . . ?
C18 C17 C16 125.9(6) . . ?
C18 C17 Mo2 75.3(4) . . ?
C16 C17 Mo2 72.3(4) . . ?
C18 C17 H17 117.0 . . ?
C16 C17 H17 117.0 . . ?
Mo2 C17 H17 127.8 . . ?
C17 C18 C19 116.8(6) . . ?
C17 C18 C26 124.3(6) . . ?
C19 C18 C26 118.5(7) . . ?
C17 C18 Mo2 69.5(3) . . ?
C19 C18 Mo2 68.7(3) . . ?
C26 C18 Mo2 138.8(4) . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 Mo2 74.8(4) . . ?
C18 C19 Mo2 75.6(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
Mo2 C19 H19 120.2 . . ?
C21 C20 C19 120.1(6) . . ?
C21 C20 C30 121.7(6) . . ?
C19 C20 C30 117.9(7) . . ?
C21 C20 Mo2 69.7(3) . . ?
C19 C20 Mo2 69.6(3) . . ?
C30 C20 Mo2 139.8(5) . . ?
C20 C21 C16 123.8(6) . . ?
C20 C21 Mo2 75.5(4) . . ?
C16 C21 Mo2 72.9(4) . . ?
C20 C21 H21 118.1 . . ?
C16 C21 H21 118.1 . . ?
Mo2 C21 H21 125.3 . . ?
C16 C22 C24 106.5(6) . . ?
C16 C22 C25 111.4(8) . . ?
C24 C22 C25 110.5(8) . . ?
C16 C22 C23 111.6(7) . . ?
C24 C22 C23 109.3(9) . . ?
C25 C22 C23 107.6(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C18 113.1(7) . . ?
C27 C26 C29 108.7(7) . . ?
C18 C26 C29 112.0(6) . . ?
C27 C26 C28 106.9(6) . . ?
C18 C26 C28 105.9(6) . . ?
C29 C26 C28 109.9(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 109.1(7) . . ?
C31 C30 C33 108.5(7) . . ?
C32 C30 C33 108.6(8) . . ?
C31 C30 C20 112.9(7) . . ?
C32 C30 C20 113.4(7) . . ?
C33 C30 C20 103.9(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C61 B1 C71 112.1(5) . . ?
C61 B1 C51 113.8(5) . . ?
C71 B1 C51 102.6(5) . . ?
C61 B1 C41 102.8(5) . . ?
C71 B1 C41 114.4(5) . . ?
C51 B1 C41 111.6(5) . . ?
C42 C41 C46 116.1(5) . . ?
C42 C41 B1 122.9(5) . . ?
C46 C41 B1 120.6(5) . . ?
C41 C42 C43 123.0(6) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C44 C43 C42 118.7(7) . . ?
C44 C43 C47 119.7(6) . . ?
C42 C43 C47 121.4(6) . . ?
C45 C44 C43 119.2(6) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.8(6) . . ?
C44 C45 C48 118.6(7) . . ?
C46 C45 C48 119.5(7) . . ?
C41 C46 C45 121.2(6) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
F3 C47 F1 105.6(10) . . ?
F3 C47 F2 103.7(8) . . ?
F1 C47 F2 104.0(9) . . ?
F3 C47 C43 113.1(8) . . ?
F1 C47 C43 114.3(6) . . ?
F2 C47 C43 115.0(8) . . ?
F5 C48 F4 109.4(9) . . ?
F5 C48 F6 104.6(7) . . ?
F4 C48 F6 105.2(7) . . ?
F5 C48 C45 112.8(7) . . ?
F4 C48 C45 113.8(6) . . ?
F6 C48 C45 110.4(8) . . ?
C52 C51 C56 115.7(5) . . ?
C52 C51 B1 120.8(5) . . ?
C56 C51 B1 123.2(5) . . ?
C51 C52 C53 123.1(6) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 H52 118.5 . . ?
C54 C53 C52 119.7(6) . . ?
C54 C53 C57 120.9(5) . . ?
C52 C53 C57 119.4(6) . . ?
C55 C54 C53 118.5(5) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 C56 121.3(6) . . ?
C54 C55 C58 119.0(5) . . ?
C56 C55 C58 119.7(6) . . ?
C51 C56 C55 121.7(6) . . ?
C51 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
F8 C57 F9 107.9(6) . . ?
F8 C57 F7 103.6(6) . . ?
F9 C57 F7 104.2(7) . . ?
F8 C57 C53 112.7(7) . . ?
F9 C57 C53 114.4(6) . . ?
F7 C57 C53 113.1(6) . . ?
F11 C58 F10 107.4(7) . . ?
F11 C58 F12 104.2(6) . . ?
F10 C58 F12 105.1(5) . . ?
F11 C58 C55 112.0(5) . . ?
F10 C58 C55 113.7(5) . . ?
F12 C58 C55 113.6(6) . . ?
C62 C61 C66 116.0(6) . . ?
C62 C61 B1 121.9(5) . . ?
C66 C61 B1 121.7(6) . . ?
C63 C62 C61 122.4(5) . . ?
C63 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C62 C63 C64 121.0(6) . . ?
C62 C63 C67 121.7(6) . . ?
C64 C63 C67 117.3(6) . . ?
C65 C64 C63 117.8(6) . . ?
C65 C64 H64 121.1 . . ?
C63 C64 H64 121.1 . . ?
C64 C65 C66 120.9(5) . . ?
C64 C65 C68 119.1(6) . . ?
C66 C65 C68 120.1(6) . . ?
C61 C66 C65 121.9(6) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
F15 C67 F14 106.5(6) . . ?
F15 C67 F13 107.3(6) . . ?
F14 C67 F13 104.7(6) . . ?
F15 C67 C63 113.4(6) . . ?
F14 C67 C63 112.5(6) . . ?
F13 C67 C63 111.8(5) . . ?
F16 C68 F17 107.8(7) . . ?
F16 C68 F18 106.6(7) . . ?
F17 C68 F18 102.9(7) . . ?
F16 C68 C65 113.4(6) . . ?
F17 C68 C65 113.3(6) . . ?
F18 C68 C65 112.2(7) . . ?
C76 C71 C72 115.9(6) . . ?
C76 C71 B1 124.4(6) . . ?
C72 C71 B1 119.5(5) . . ?
C71 C72 C73 122.2(6) . . ?
C71 C72 H72 118.9 . . ?
C73 C72 H72 118.9 . . ?
C74 C73 C72 120.4(6) . . ?
C74 C73 C77 117.7(6) . . ?
C72 C73 C77 121.9(7) . . ?
C73 C74 C75 118.3(7) . . ?
C73 C74 H74 120.9 . . ?
C75 C74 H74 120.9 . . ?
C74 C75 C76 121.2(8) . . ?
C74 C75 C78 118.3(9) . . ?
C76 C75 C78 120.5(8) . . ?
C71 C76 C75 122.0(7) . . ?
C71 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
F20 C77 F19 106.1(6) . . ?
F20 C77 F21 104.2(6) . . ?
F19 C77 F21 105.7(6) . . ?
F20 C77 C73 113.7(6) . . ?
F19 C77 C73 113.6(5) . . ?
F21 C77 C73 112.8(6) . . ?
F23 C78 F22 111.3(19) . . ?
F23 C78 F24 96.7(12) . . ?
F22 C78 F24 108(2) . . ?
F23 C78 C75 111(2) . . ?
F22 C78 C75 115.1(10) . . ?
F24 C78 C75 113.4(17) . . ?
C101 B2 C81 104.4(6) . . ?
C101 B2 C91 111.6(6) . . ?
C81 B2 C91 113.3(5) . . ?
C101 B2 C111 112.6(6) . . ?
C81 B2 C111 112.5(6) . . ?
C91 B2 C111 102.7(6) . . ?
C82 C81 C86 115.0(6) . . ?
C82 C81 B2 124.9(6) . . ?
C86 C81 B2 119.7(6) . . ?
C83 C82 C81 122.4(7) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C84 C83 C82 121.5(7) . . ?
C84 C83 C87 118.7(7) . . ?
C82 C83 C87 119.8(7) . . ?
C83 C84 C85 117.4(7) . . ?
C83 C84 H84 121.3 . . ?
C85 C84 H84 121.3 . . ?
C86 C85 C84 120.5(7) . . ?
C86 C85 C88 120.1(7) . . ?
C84 C85 C88 119.4(7) . . ?
C85 C86 C81 123.1(7) . . ?
C85 C86 H86 118.5 . . ?
C81 C86 H86 118.5 . . ?
F26 C87 F25 106.7(11) . . ?
F26 C87 F27 103.0(10) . . ?
F25 C87 F27 103.5(11) . . ?
F26 C87 C83 115.0(9) . . ?
F25 C87 C83 115.8(7) . . ?
F27 C87 C83 111.5(9) . . ?
F29 C88 F30 110.4(9) . . ?
F29 C88 F28 102.9(8) . . ?
F30 C88 F28 101.4(9) . . ?
F29 C88 C85 113.0(9) . . ?
F30 C88 C85 115.2(8) . . ?
F28 C88 C85 112.7(7) . . ?
C92 C91 C96 115.6(6) . . ?
C92 C91 B2 121.3(7) . . ?
C96 C91 B2 122.6(6) . . ?
C93 C92 C91 122.6(7) . . ?
C93 C92 H92 118.7 . . ?
C91 C92 H92 118.7 . . ?
C94 C93 C92 120.4(7) . . ?
C94 C93 C97 118.2(7) . . ?
C92 C93 C97 121.3(8) . . ?
C93 C94 C95 118.8(7) . . ?
C93 C94 H94 120.6 . . ?
C95 C94 H94 120.6 . . ?
C94 C95 C96 120.1(7) . . ?
C94 C95 C98 120.3(7) . . ?
C96 C95 C98 119.6(7) . . ?
C95 C96 C91 122.5(7) . . ?
C95 C96 H96 118.8 . . ?
C91 C96 H96 118.8 . . ?
F31 C97 F32 108.5(8) . . ?
F31 C97 F33 105.2(7) . . ?
F32 C97 F33 108.6(7) . . ?
F31 C97 C93 111.9(6) . . ?
F32 C97 C93 112.9(7) . . ?
F33 C97 C93 109.4(8) . . ?
F35 C98 F34 104.1(7) . . ?
F35 C98 F36 105.3(8) . . ?
F34 C98 F36 107.8(8) . . ?
F35 C98 C95 112.4(7) . . ?
F34 C98 C95 113.0(7) . . ?
F36 C98 C95 113.5(7) . . ?
C102 C101 C106 116.1(7) . . ?
C102 C101 B2 120.0(6) . . ?
C106 C101 B2 123.8(7) . . ?
C103 C102 C101 122.1(7) . . ?
C103 C102 H102 118.9 . . ?
C101 C102 H102 118.9 . . ?
C102 C103 C104 120.6(8) . . ?
C102 C103 C107 121.1(7) . . ?
C104 C103 C107 118.3(8) . . ?
C105 C104 C103 118.3(8) . . ?
C105 C104 H104 120.8 . . ?
C103 C104 H104 120.8 . . ?
C104 C105 C106 121.5(6) . . ?
C104 C105 C108 119.6(8) . . ?
C106 C105 C108 118.9(8) . . ?
C105 C106 C101 121.4(7) . . ?
C105 C106 H106 119.3 . . ?
C101 C106 H106 119.3 . . ?
F38 C107 F37 106.9(8) . . ?
F38 C107 F39 106.8(8) . . ?
F37 C107 F39 104.1(8) . . ?
F38 C107 C103 114.1(8) . . ?
F37 C107 C103 112.1(7) . . ?
F39 C107 C103 112.1(8) . . ?
F42 C108 F41 106.9(8) . . ?
F42 C108 F40 103.0(9) . . ?
F41 C108 F40 106.3(9) . . ?
F42 C108 C105 113.5(8) . . ?
F41 C108 C105 113.9(9) . . ?
F40 C108 C105 112.4(7) . . ?
C112 C111 C116 115.1(7) . . ?
C112 C111 B2 120.4(7) . . ?
C116 C111 B2 124.2(6) . . ?
C111 C112 C113 123.3(8) . . ?
C111 C112 H112 118.4 . . ?
C113 C112 H112 118.4 . . ?
C114 C113 C112 120.3(7) . . ?
C114 C113 C117 118.9(7) . . ?
C112 C113 C117 120.8(8) . . ?
C115 C114 C113 118.0(7) . . ?
C115 C114 H114 121.0 . . ?
C113 C114 H114 121.0 . . ?
C114 C115 C116 120.5(8) . . ?
C114 C115 C118 118.8(7) . . ?
C116 C115 C118 120.6(7) . . ?
C111 C116 C115 122.8(7) . . ?
C111 C116 H116 118.6 . . ?
C115 C116 H116 118.6 . . ?
F45 C117 F43 106.8(9) . . ?
F45 C117 F44 103.7(7) . . ?
F43 C117 F44 105.4(8) . . ?
F45 C117 C113 114.1(7) . . ?
F43 C117 C113 113.4(7) . . ?
F44 C117 C113 112.7(9) . . ?
F47 C118 F46 107.8(10) . . ?
F47 C118 F48 110.2(9) . . ?
F46 C118 F48 100.7(8) . . ?
F47 C118 C115 115.2(7) . . ?
F46 C118 C115 111.0(7) . . ?
F48 C118 C115 111.0(9) . . ?





_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        'dichloromethane/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_compound6ap
_database_code_depnum_ccdc_archive 'CCDC 1518227'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H51 Mo2 O2 P2 S2, C24 H20 B'
_chemical_formula_sum            'C59 H71 B Mo2 O2 P2 S2'
_chemical_formula_weight         1140.90

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.7425(4)
_cell_length_b                   15.7020(6)
_cell_length_c                   18.4172(6)
_cell_angle_alpha                86.020(3)
_cell_angle_beta                 76.784(3)
_cell_angle_gamma                89.573(3)
_cell_volume                     2736.07(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    155(6)
_cell_measurement_reflns_used    12436
_cell_measurement_theta_min      3.8680
_cell_measurement_theta_max      69.5950

_exptl_crystal_description       prism
_exptl_crystal_colour            brown-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.329
_shelx_estimated_absorpt_T_min   0.483
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_T_min  0.70783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.753
_oxdiff_exptl_absorpt_empirical_full_max 1.556
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      155(6)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Nova (Cu) X-ray Source'
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24893
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.821
_diffrn_reflns_theta_max         69.798
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10120
_reflns_number_gt                8811
_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_mate      '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)+(0.0572P)²+1.2152P] 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         10120
_refine_ls_number_parameters     626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.078

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 0.74912(2) 0.78167(2) 0.50466(2) 0.02643(8) Uani 1 1 d . . . . .
Mo2 Mo 0.42011(2) 0.76665(2) 0.80699(2) 0.02697(8) Uani 1 1 d . . . . .
P1 P 0.68938(8) 0.81123(5) 0.63662(4) 0.02675(16) Uani 1 1 d . . . . .
P2 P 0.79481(10) 0.87319(5) 0.38686(4) 0.0389(2) Uani 1 1 d . . . . .
S1 S 0.49340(9) 0.91360(5) 0.74644(4) 0.03604(18) Uani 1 1 d . . . . .
S2 S 0.68164(10) 1.00433(5) 0.61567(5) 0.0426(2) Uani 1 1 d . . . . .
O1 O 0.9999(3) 0.89964(16) 0.51760(15) 0.0490(6) Uani 1 1 d . . . . .
O2 O 0.4692(2) 0.88353(16) 0.51666(13) 0.0426(5) Uani 1 1 d . . . . .
C1 C 0.9049(4) 0.8591(2) 0.51317(17) 0.0358(7) Uani 1 1 d . . . . .
C2 C 0.5749(4) 0.8489(2) 0.51258(16) 0.0333(7) Uani 1 1 d . . . . .
C3 C 0.6199(3) 0.91623(19) 0.66518(16) 0.0310(6) Uani 1 1 d . . . . .
C4 C 0.8280(4) 0.7979(2) 0.68807(18) 0.0393(7) Uani 1 1 d . . . . .
H4A H 0.7887 0.8031 0.7403 0.059 Uiso 1 1 calc R U . . .
H4B H 0.8993 0.8410 0.6700 0.059 Uiso 1 1 calc R U . . .
H4C H 0.8692 0.7424 0.6810 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7872(4) 0.64306(19) 0.54796(19) 0.0377(7) Uani 1 1 d . . . . .
H5 H 0.8051 0.6324 0.5952 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6519(4) 0.6468(2) 0.5308(2) 0.0390(7) Uani 1 1 d . . . . .
H6 H 0.5658 0.6385 0.5649 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6705(4) 0.6650(2) 0.4540(2) 0.0426(8) Uani 1 1 d . . . . .
H7 H 0.5995 0.6710 0.4278 0.051 Uiso 1 1 calc R U . . .
C8 C 0.8179(4) 0.6729(2) 0.42308(19) 0.0457(9) Uani 1 1 d . . . . .
H8 H 0.8601 0.6856 0.3729 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8887(4) 0.6583(2) 0.4809(2) 0.0408(8) Uani 1 1 d . . . . .
H9 H 0.9859 0.6587 0.4757 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5495(3) 0.74271(19) 0.68974(15) 0.0293(6) Uani 1 1 d . . . . .
C11 C 0.5621(4) 0.66919(19) 0.73628(17) 0.0332(7) Uani 1 1 d . . . . .
H11 H 0.6450 0.6483 0.7475 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4249(4) 0.6328(2) 0.76292(17) 0.0383(7) Uani 1 1 d . . . . .
H12 H 0.4019 0.5851 0.7963 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3289(4) 0.6820(2) 0.72982(17) 0.0396(8) Uani 1 1 d . . . . .
H13 H 0.2330 0.6709 0.7365 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4042(3) 0.7500(2) 0.68536(16) 0.0345(7) Uani 1 1 d . . . . .
H14 H 0.3668 0.7924 0.6579 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3943(3) 0.85950(19) 0.90176(15) 0.0310(6) Uani 1 1 d . . . . .
H15 H 0.4203 0.9163 0.9022 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2601(3) 0.8425(2) 0.88881(16) 0.0313(6) Uani 1 1 d . . . . .
C17 C 0.2181(3) 0.7551(2) 0.89437(16) 0.0319(6) Uani 1 1 d . . . . .
H17 H 0.1342 0.7408 0.8821 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3023(3) 0.68953(19) 0.91841(15) 0.0296(6) Uani 1 1 d . . . . .
C19 C 0.4428(3) 0.71005(19) 0.92034(15) 0.0291(6) Uani 1 1 d . . . . .
H19 H 0.5048 0.6661 0.9258 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4916(3) 0.7960(2) 0.91415(15) 0.0307(6) Uani 1 1 d . . . . .
C21 C 0.1514(4) 0.9114(2) 0.88371(18) 0.0386(7) Uani 1 1 d . . . . .
C22 C 0.0833(4) 0.9002(3) 0.81726(19) 0.0458(8) Uani 1 1 d . . . . .
H22A H 0.1542 0.9063 0.7714 0.069 Uiso 1 1 calc R U . . .
H22B H 0.0123 0.9427 0.8166 0.069 Uiso 1 1 calc R U . . .
H22C H 0.0410 0.8444 0.8223 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0387(4) 0.9013(2) 0.95826(19) 0.0419(8) Uani 1 1 d . . . . .
H23A H -0.0051 0.8460 0.9630 0.063 Uiso 1 1 calc R U . . .
H23B H -0.0314 0.9446 0.9587 0.063 Uiso 1 1 calc R U . . .
H23C H 0.0829 0.9069 0.9993 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2136(4) 1.0018(2) 0.8770(2) 0.0506(9) Uani 1 1 d . . . . .
H24A H 0.2500 1.0103 0.9202 0.076 Uiso 1 1 calc R U . . .
H24B H 0.1414 1.0428 0.8738 0.076 Uiso 1 1 calc R U . . .
H24C H 0.2884 1.0087 0.8329 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2356(4) 0.6022(2) 0.94833(17) 0.0352(7) Uani 1 1 d . . . . .
C26 C 0.1291(4) 0.5718(2) 0.90580(19) 0.0437(8) Uani 1 1 d . . . . .
H26A H 0.1745 0.5691 0.8539 0.066 Uiso 1 1 calc R U . . .
H26B H 0.0521 0.6111 0.9105 0.066 Uiso 1 1 calc R U . . .
H26C H 0.0941 0.5162 0.9263 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1564(4) 0.6170(2) 1.02905(19) 0.0454(8) Uani 1 1 d . . . . .
H27A H 0.1148 0.5643 1.0533 0.068 Uiso 1 1 calc R U . . .
H27B H 0.0838 0.6584 1.0280 0.068 Uiso 1 1 calc R U . . .
H27C H 0.2214 0.6376 1.0560 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3439(4) 0.5326(2) 0.9527(2) 0.0458(8) Uani 1 1 d . . . . .
H28A H 0.4011 0.5257 0.9036 0.069 Uiso 1 1 calc R U . . .
H28B H 0.2961 0.4798 0.9723 0.069 Uiso 1 1 calc R U . . .
H28C H 0.4028 0.5484 0.9849 0.069 Uiso 1 1 calc R U . . .
C29 C 0.6275(4) 0.8177(2) 0.93732(18) 0.0369(7) Uani 1 1 d . . . . .
C30 C 0.6901(4) 0.9029(2) 0.8988(2) 0.0454(8) Uani 1 1 d . . . . .
H30A H 0.7043 0.9010 0.8456 0.068 Uiso 1 1 calc R U . . .
H30B H 0.7788 0.9130 0.9112 0.068 Uiso 1 1 calc R U . . .
H30C H 0.6264 0.9482 0.9154 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7381(4) 0.7481(2) 0.9180(2) 0.0500(9) Uani 1 1 d . . . . .
H31A H 0.7053 0.6962 0.9473 0.075 Uiso 1 1 calc R U . . .
H31B H 0.8250 0.7659 0.9288 0.075 Uiso 1 1 calc R U . . .
H31C H 0.7534 0.7386 0.8659 0.075 Uiso 1 1 calc R U . . .
C32 C 0.5876(5) 0.8254(3) 1.0217(2) 0.0603(11) Uani 1 1 d . . . . .
H32A H 0.5215 0.8709 1.0330 0.090 Uiso 1 1 calc R U . . .
H32B H 0.6707 0.8373 1.0391 0.090 Uiso 1 1 calc R U . . .
H32C H 0.5456 0.7728 1.0461 0.090 Uiso 1 1 calc R U . . .
C33 C 0.7521(5) 0.9849(2) 0.3968(2) 0.0541(10) Uani 1 1 d . . . . .
H33A H 0.8021 1.0075 0.4305 0.081 Uiso 1 1 calc R U . . .
H33B H 0.6525 0.9905 0.4162 0.081 Uiso 1 1 calc R U . . .
H33C H 0.7791 1.0159 0.3488 0.081 Uiso 1 1 calc R U . . .
C34 C 0.9760(5) 0.8773(3) 0.3339(2) 0.0661(13) Uani 1 1 d . . . . .
H34A H 0.9819 0.9104 0.2875 0.099 Uiso 1 1 calc R U . . .
H34B H 1.0082 0.8204 0.3240 0.099 Uiso 1 1 calc R U . . .
H34C H 1.0339 0.9032 0.3622 0.099 Uiso 1 1 calc R U . . .
C35 C 0.6933(6) 0.8423(3) 0.3214(2) 0.0693(13) Uani 1 1 d . . . . .
H35A H 0.5946 0.8484 0.3430 0.104 Uiso 1 1 calc R U . . .
H35B H 0.7126 0.7839 0.3106 0.104 Uiso 1 1 calc R U . . .
H35C H 0.7192 0.8782 0.2760 0.104 Uiso 1 1 calc R U . . .
B1 B 0.6703(4) 0.3554(2) 0.71264(19) 0.0313(7) Uani 1 1 d . . . . .
C36 C 0.7070(3) 0.3451(2) 0.62164(17) 0.0320(6) Uani 1 1 d . . . . .
C37 C 0.7102(4) 0.4162(2) 0.57062(18) 0.0388(7) Uani 1 1 d . . . . .
H37 H 0.6953 0.4698 0.5893 0.047 Uiso 1 1 calc R U . . .
C38 C 0.7343(4) 0.4108(2) 0.49407(19) 0.0460(8) Uani 1 1 d . . . . .
H38 H 0.7365 0.4601 0.4627 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7552(4) 0.3320(3) 0.4644(2) 0.0475(9) Uani 1 1 d . . . . .
H39 H 0.7707 0.3277 0.4131 0.057 Uiso 1 1 calc R U . . .
C40 C 0.7526(4) 0.2601(2) 0.51184(19) 0.0419(8) Uani 1 1 d . . . . .
H40 H 0.7656 0.2067 0.4925 0.050 Uiso 1 1 calc R U . . .
C41 C 0.7308(3) 0.2668(2) 0.58869(18) 0.0356(7) Uani 1 1 d . . . . .
H41 H 0.7319 0.2173 0.6194 0.043 Uiso 1 1 calc R U . . .
C42 C 0.7499(3) 0.44005(19) 0.73302(17) 0.0320(6) Uani 1 1 d . . . . .
C43 C 0.8719(3) 0.4780(2) 0.68780(18) 0.0357(7) Uani 1 1 d . . . . .
H43 H 0.9084 0.4570 0.6413 0.043 Uiso 1 1 calc R U . . .
C44 C 0.9414(4) 0.5457(2) 0.7091(2) 0.0408(8) Uani 1 1 d . . . . .
H44 H 1.0210 0.5699 0.6766 0.049 Uiso 1 1 calc R U . . .
C45 C 0.8924(4) 0.5771(2) 0.7787(2) 0.0428(8) Uani 1 1 d . . . . .
H45 H 0.9382 0.6224 0.7933 0.051 Uiso 1 1 calc R U . . .
C46 C 0.7740(4) 0.5399(2) 0.8259(2) 0.0438(8) Uani 1 1 d . . . . .
H46 H 0.7409 0.5594 0.8732 0.053 Uiso 1 1 calc R U . . .
C47 C 0.7043(4) 0.4734(2) 0.80310(18) 0.0373(7) Uani 1 1 d . . . . .
H47 H 0.6241 0.4500 0.8357 0.045 Uiso 1 1 calc R U . . .
C48 C 0.4975(3) 0.3681(2) 0.74104(17) 0.0339(7) Uani 1 1 d . . . . .
C49 C 0.4206(4) 0.4215(2) 0.7014(2) 0.0417(8) Uani 1 1 d . . . . .
H49 H 0.4683 0.4504 0.6571 0.050 Uiso 1 1 calc R U . . .
C50 C 0.2762(4) 0.4335(3) 0.7248(2) 0.0513(10) Uani 1 1 d . . . . .
H50 H 0.2302 0.4697 0.6962 0.062 Uiso 1 1 calc R U . . .
C51 C 0.2011(4) 0.3926(3) 0.7894(3) 0.0594(11) Uani 1 1 d . . . . .
H51 H 0.1041 0.3996 0.8045 0.071 Uiso 1 1 calc R U . . .
C52 C 0.2724(5) 0.3407(3) 0.8317(3) 0.0664(12) Uani 1 1 d . . . . .
H52 H 0.2233 0.3128 0.8762 0.080 Uiso 1 1 calc R U . . .
C53 C 0.4173(4) 0.3297(3) 0.8081(2) 0.0551(10) Uani 1 1 d . . . . .
H53 H 0.4629 0.2953 0.8383 0.066 Uiso 1 1 calc R U . . .
C54 C 0.7195(3) 0.2714(2) 0.75886(16) 0.0318(6) Uani 1 1 d . . . . .
C55 C 0.6544(4) 0.1916(2) 0.76320(18) 0.0379(7) Uani 1 1 d . . . . .
H55 H 0.5831 0.1860 0.7378 0.046 Uiso 1 1 calc R U . . .
C56 C 0.6908(4) 0.1199(2) 0.80357(19) 0.0416(8) Uani 1 1 d . . . . .
H56 H 0.6451 0.0679 0.8044 0.050 Uiso 1 1 calc R U . . .
C57 C 0.7958(4) 0.1269(2) 0.84249(19) 0.0427(8) Uani 1 1 d . . . . .
H57 H 0.8196 0.0799 0.8706 0.051 Uiso 1 1 calc R U . . .
C58 C 0.8648(4) 0.2040(2) 0.8392(2) 0.0436(8) Uani 1 1 d . . . . .
H58 H 0.9363 0.2090 0.8646 0.052 Uiso 1 1 calc R U . . .
C59 C 0.8275(4) 0.2739(2) 0.79800(18) 0.0369(7) Uani 1 1 d . . . . .
H59 H 0.8762 0.3251 0.7961 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C2 1.974(3) . ?
Mo1 C1 1.992(4) . ?
Mo1 C6 2.301(3) . ?
Mo1 C5 2.322(3) . ?
Mo1 C7 2.322(3) . ?
Mo1 C8 2.346(3) . ?
Mo1 C9 2.366(3) . ?
Mo1 P1 2.4426(7) . ?
Mo1 P2 2.4708(8) . ?
Mo2 C17 2.239(3) . ?
Mo2 C19 2.269(3) . ?
Mo2 C10 2.292(3) . ?
Mo2 C16 2.295(3) . ?
Mo2 C12 2.301(3) . ?
Mo2 C14 2.313(3) . ?
Mo2 C20 2.313(3) . ?
Mo2 C11 2.318(3) . ?
Mo2 C15 2.320(3) . ?
Mo2 C13 2.331(3) . ?
Mo2 C18 2.365(3) . ?
Mo2 S1 2.5260(8) . ?
P1 C10 1.800(3) . ?
P1 C4 1.822(3) . ?
P1 C3 1.842(3) . ?
P2 C34 1.810(4) . ?
P2 C33 1.812(4) . ?
P2 C35 1.817(4) . ?
S1 C3 1.706(3) . ?
S2 C3 1.641(3) . ?
O1 C1 1.149(4) . ?
O2 C2 1.151(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C9 1.401(5) . ?
C5 C6 1.425(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.421(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.411(4) . ?
C10 C14 1.439(5) . ?
C11 C12 1.424(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.424(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.412(4) . ?
C15 C20 1.413(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.425(4) . ?
C16 C21 1.522(4) . ?
C17 C18 1.421(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.417(4) . ?
C18 C25 1.533(4) . ?
C19 C20 1.423(4) . ?
C19 H19 0.9300 . ?
C20 C29 1.529(4) . ?
C21 C24 1.533(5) . ?
C21 C22 1.540(5) . ?
C21 C23 1.549(5) . ?
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 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.525(5) . ?
C25 C26 1.532(5) . ?
C25 C27 1.543(4) . ?
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 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C32 1.527(5) . ?
C29 C31 1.531(5) . ?
C29 C30 1.532(5) . ?
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 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
B1 C54 1.648(5) . ?
B1 C42 1.650(5) . ?
B1 C36 1.651(5) . ?
B1 C48 1.660(5) . ?
C36 C41 1.402(4) . ?
C36 C37 1.404(5) . ?
C37 C38 1.384(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.382(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.394(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.397(5) . ?
C42 C47 1.402(4) . ?
C43 C44 1.390(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.399(5) . ?
C48 C53 1.401(5) . ?
C49 C50 1.389(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.366(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.380(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.392(6) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.398(5) . ?
C54 C59 1.407(5) . ?
C55 C56 1.394(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.386(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.380(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.385(5) . ?
C58 H58 0.9300 . ?
C59 H59 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 108.71(13) . . ?
C2 Mo1 C6 99.40(13) . . ?
C1 Mo1 C6 146.42(13) . . ?
C2 Mo1 C5 131.55(13) . . ?
C1 Mo1 C5 110.81(13) . . ?
C6 Mo1 C5 35.90(12) . . ?
C2 Mo1 C7 96.29(13) . . ?
C1 Mo1 C7 150.11(13) . . ?
C6 Mo1 C7 35.05(13) . . ?
C5 Mo1 C7 58.91(12) . . ?
C2 Mo1 C8 124.96(13) . . ?
C1 Mo1 C8 114.67(14) . . ?
C6 Mo1 C8 58.44(13) . . ?
C5 Mo1 C8 58.09(12) . . ?
C7 Mo1 C8 35.45(14) . . ?
C2 Mo1 C9 154.53(13) . . ?
C1 Mo1 C9 96.45(13) . . ?
C6 Mo1 C9 58.55(12) . . ?
C5 Mo1 C9 34.76(12) . . ?
C7 Mo1 C9 58.46(12) . . ?
C8 Mo1 C9 34.59(13) . . ?
C2 Mo1 P1 77.52(8) . . ?
C1 Mo1 P1 77.01(9) . . ?
C6 Mo1 P1 91.93(9) . . ?
C5 Mo1 P1 85.13(8) . . ?
C7 Mo1 P1 125.64(10) . . ?
C8 Mo1 P1 143.21(9) . . ?
C9 Mo1 P1 113.10(9) . . ?
C2 Mo1 P2 76.46(9) . . ?
C1 Mo1 P2 75.92(9) . . ?
C6 Mo1 P2 129.80(9) . . ?
C5 Mo1 P2 139.93(9) . . ?
C7 Mo1 P2 94.96(10) . . ?
C8 Mo1 P2 82.79(9) . . ?
C9 Mo1 P2 106.82(9) . . ?
P1 Mo1 P2 133.59(3) . . ?
C17 Mo2 C19 65.38(11) . . ?
C17 Mo2 C10 150.43(11) . . ?
C19 Mo2 C10 129.87(11) . . ?
C17 Mo2 C16 36.60(11) . . ?
C19 Mo2 C16 77.04(11) . . ?
C10 Mo2 C16 152.48(11) . . ?
C17 Mo2 C12 99.26(12) . . ?
C19 Mo2 C12 91.03(11) . . ?
C10 Mo2 C12 59.70(11) . . ?
C16 Mo2 C12 135.32(12) . . ?
C17 Mo2 C14 116.35(11) . . ?
C19 Mo2 C14 150.44(11) . . ?
C10 Mo2 C14 36.42(11) . . ?
C16 Mo2 C14 123.24(11) . . ?
C12 Mo2 C14 59.42(12) . . ?
C17 Mo2 C20 77.63(11) . . ?
C19 Mo2 C20 36.17(11) . . ?
C10 Mo2 C20 130.60(11) . . ?
C16 Mo2 C20 65.68(11) . . ?
C12 Mo2 C20 123.93(12) . . ?
C14 Mo2 C20 165.69(11) . . ?
C17 Mo2 C11 133.63(11) . . ?
C19 Mo2 C11 96.68(11) . . ?
C10 Mo2 C11 35.65(11) . . ?
C16 Mo2 C11 169.98(11) . . ?
C12 Mo2 C11 35.91(12) . . ?
C14 Mo2 C11 59.77(12) . . ?
C20 Mo2 C11 113.63(11) . . ?
C17 Mo2 C15 63.93(11) . . ?
C19 Mo2 C15 63.26(10) . . ?
C10 Mo2 C15 143.18(11) . . ?
C16 Mo2 C15 35.63(11) . . ?
C12 Mo2 C15 153.06(11) . . ?
C14 Mo2 C15 145.90(11) . . ?
C20 Mo2 C15 35.51(11) . . ?
C11 Mo2 C15 147.28(12) . . ?
C17 Mo2 C13 91.05(12) . . ?
C19 Mo2 C13 119.19(12) . . ?
C10 Mo2 C13 59.59(11) . . ?
C16 Mo2 C13 116.50(12) . . ?
C12 Mo2 C13 35.80(13) . . ?
C14 Mo2 C13 35.13(11) . . ?
C20 Mo2 C13 155.36(12) . . ?
C11 Mo2 C13 59.57(12) . . ?
C15 Mo2 C13 152.10(12) . . ?
C17 Mo2 C18 35.82(11) . . ?
C19 Mo2 C18 35.54(11) . . ?
C10 Mo2 C18 139.87(10) . . ?
C16 Mo2 C18 64.23(11) . . ?
C12 Mo2 C18 81.05(11) . . ?
C14 Mo2 C18 128.86(11) . . ?
C20 Mo2 C18 64.10(10) . . ?
C11 Mo2 C18 106.14(11) . . ?
C15 Mo2 C18 73.26(10) . . ?
C13 Mo2 C18 93.97(11) . . ?
C17 Mo2 S1 117.55(8) . . ?
C19 Mo2 S1 128.07(8) . . ?
C10 Mo2 S1 75.30(8) . . ?
C16 Mo2 S1 82.80(8) . . ?
C12 Mo2 S1 133.93(8) . . ?
C14 Mo2 S1 78.99(8) . . ?
C20 Mo2 S1 91.95(8) . . ?
C11 Mo2 S1 107.19(8) . . ?
C15 Mo2 S1 72.55(8) . . ?
C13 Mo2 S1 112.67(9) . . ?
C18 Mo2 S1 144.74(7) . . ?
C10 P1 C4 103.68(15) . . ?
C10 P1 C3 100.25(14) . . ?
C4 P1 C3 100.77(15) . . ?
C10 P1 Mo1 111.82(9) . . ?
C4 P1 Mo1 117.35(12) . . ?
C3 P1 Mo1 120.40(10) . . ?
C34 P2 C33 102.8(2) . . ?
C34 P2 C35 104.9(2) . . ?
C33 P2 C35 103.2(2) . . ?
C34 P2 Mo1 115.58(15) . . ?
C33 P2 Mo1 115.41(12) . . ?
C35 P2 Mo1 113.46(16) . . ?
C3 S1 Mo2 115.64(11) . . ?
O1 C1 Mo1 176.0(3) . . ?
O2 C2 Mo1 175.8(3) . . ?
S2 C3 S1 124.04(18) . . ?
S2 C3 P1 120.92(18) . . ?
S1 C3 P1 115.01(17) . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C5 C6 107.8(3) . . ?
C9 C5 Mo1 74.33(18) . . ?
C6 C5 Mo1 71.22(18) . . ?
C9 C5 H5 126.1 . . ?
C6 C5 H5 126.1 . . ?
Mo1 C5 H5 120.2 . . ?
C7 C6 C5 108.3(3) . . ?
C7 C6 Mo1 73.3(2) . . ?
C5 C6 Mo1 72.88(18) . . ?
C7 C6 H6 125.8 . . ?
C5 C6 H6 125.8 . . ?
Mo1 C6 H6 119.8 . . ?
C6 C7 C8 107.5(3) . . ?
C6 C7 Mo1 71.61(18) . . ?
C8 C7 Mo1 73.17(19) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 H7 126.3 . . ?
Mo1 C7 H7 120.8 . . ?
C9 C8 C7 108.5(3) . . ?
C9 C8 Mo1 73.51(18) . . ?
C7 C8 Mo1 71.39(18) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Mo1 C8 H8 121.1 . . ?
C8 C9 C5 108.0(3) . . ?
C8 C9 Mo1 71.91(19) . . ?
C5 C9 Mo1 70.91(17) . . ?
C8 C9 H9 126.0 . . ?
C5 C9 H9 126.0 . . ?
Mo1 C9 H9 122.8 . . ?
C11 C10 C14 108.1(3) . . ?
C11 C10 P1 127.4(2) . . ?
C14 C10 P1 124.3(2) . . ?
C11 C10 Mo2 73.18(16) . . ?
C14 C10 Mo2 72.59(16) . . ?
P1 C10 Mo2 124.59(14) . . ?
C10 C11 C12 107.5(3) . . ?
C10 C11 Mo2 71.17(16) . . ?
C12 C11 Mo2 71.39(17) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
Mo2 C11 H11 122.9 . . ?
C11 C12 C13 108.4(3) . . ?
C11 C12 Mo2 72.71(17) . . ?
C13 C12 Mo2 73.25(18) . . ?
C11 C12 H12 125.8 . . ?
C13 C12 H12 125.8 . . ?
Mo2 C12 H12 120.0 . . ?
C14 C13 C12 108.1(3) . . ?
C14 C13 Mo2 71.74(17) . . ?
C12 C13 Mo2 70.95(17) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Mo2 C13 H13 123.0 . . ?
C13 C14 C10 107.9(3) . . ?
C13 C14 Mo2 73.13(17) . . ?
C10 C14 Mo2 70.99(16) . . ?
C13 C14 H14 126.0 . . ?
C10 C14 H14 126.0 . . ?
Mo2 C14 H14 121.6 . . ?
C16 C15 C20 124.4(3) . . ?
C16 C15 Mo2 71.22(16) . . ?
C20 C15 Mo2 71.99(16) . . ?
C16 C15 H15 117.8 . . ?
C20 C15 H15 117.8 . . ?
Mo2 C15 H15 132.6 . . ?
C15 C16 C17 116.7(3) . . ?
C15 C16 C21 123.3(3) . . ?
C17 C16 C21 119.1(3) . . ?
C15 C16 Mo2 73.15(17) . . ?
C17 C16 Mo2 69.56(16) . . ?
C21 C16 Mo2 136.9(2) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 Mo2 76.94(17) . . ?
C16 C17 Mo2 73.84(17) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
Mo2 C17 H17 120.9 . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 C25 122.0(3) . . ?
C17 C18 C25 119.6(3) . . ?
C19 C18 Mo2 68.51(15) . . ?
C17 C18 Mo2 67.24(16) . . ?
C25 C18 Mo2 142.2(2) . . ?
C18 C19 C20 121.9(3) . . ?
C18 C19 Mo2 75.95(16) . . ?
C20 C19 Mo2 73.63(16) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
Mo2 C19 H19 122.7 . . ?
C15 C20 C19 116.1(3) . . ?
C15 C20 C29 122.0(3) . . ?
C19 C20 C29 120.5(3) . . ?
C15 C20 Mo2 72.50(16) . . ?
C19 C20 Mo2 70.20(16) . . ?
C29 C20 Mo2 138.6(2) . . ?
C16 C21 C24 112.6(3) . . ?
C16 C21 C22 111.0(3) . . ?
C24 C21 C22 109.3(3) . . ?
C16 C21 C23 106.0(3) . . ?
C24 C21 C23 107.5(3) . . ?
C22 C21 C23 110.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C26 109.5(3) . . ?
C28 C25 C18 113.3(3) . . ?
C26 C25 C18 113.9(3) . . ?
C28 C25 C27 107.5(3) . . ?
C26 C25 C27 108.5(3) . . ?
C18 C25 C27 103.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C20 106.5(3) . . ?
C32 C29 C31 110.1(3) . . ?
C20 C29 C31 111.4(3) . . ?
C32 C29 C30 109.0(3) . . ?
C20 C29 C30 111.1(3) . . ?
C31 C29 C30 108.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 C33 H33A 109.5 . . ?
P2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P2 C34 H34A 109.5 . . ?
P2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P2 C35 H35A 109.5 . . ?
P2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C54 B1 C42 107.8(2) . . ?
C54 B1 C36 111.9(2) . . ?
C42 B1 C36 111.3(3) . . ?
C54 B1 C48 109.5(3) . . ?
C42 B1 C48 108.3(2) . . ?
C36 B1 C48 108.0(2) . . ?
C41 C36 C37 114.4(3) . . ?
C41 C36 B1 124.4(3) . . ?
C37 C36 B1 121.1(3) . . ?
C38 C37 C36 123.6(3) . . ?
C38 C37 H37 118.2 . . ?
C36 C37 H37 118.2 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 119.1(3) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 122.7(3) . . ?
C40 C41 H41 118.6 . . ?
C36 C41 H41 118.6 . . ?
C43 C42 C47 115.0(3) . . ?
C43 C42 B1 124.6(3) . . ?
C47 C42 B1 120.0(3) . . ?
C44 C43 C42 123.0(3) . . ?
C44 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 118.7(3) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 120.3(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 122.8(3) . . ?
C46 C47 H47 118.6 . . ?
C42 C47 H47 118.6 . . ?
C49 C48 C53 114.2(3) . . ?
C49 C48 B1 122.5(3) . . ?
C53 C48 B1 123.2(3) . . ?
C50 C49 C48 123.2(4) . . ?
C50 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
C51 C50 C49 120.8(4) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 118.5(4) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C51 C52 C53 120.4(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 122.9(4) . . ?
C52 C53 H53 118.5 . . ?
C48 C53 H53 118.5 . . ?
C55 C54 C59 114.5(3) . . ?
C55 C54 B1 122.1(3) . . ?
C59 C54 B1 123.4(3) . . ?
C56 C55 C54 123.5(3) . . ?
C56 C55 H55 118.3 . . ?
C54 C55 H55 118.3 . . ?
C57 C56 C55 119.3(3) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C58 C57 C56 119.5(3) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 119.9(3) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 123.2(3) . . ?
C58 C59 H59 118.4 . . ?
C54 C59 H59 118.4 . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/diethyl ether/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_compound2a
_database_code_depnum_ccdc_archive 'CCDC 1518224'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H48 Mo2 O2 P2 S2, 0.5(C6 H14)'
_chemical_formula_sum            'C37 H55 Mo2 O2 P2 S2'
_chemical_formula_weight         849.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.3331 0.5567 '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                   17.5929(2)
_cell_length_b                   14.32660(10)
_cell_length_c                   18.1379(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.3970(10)
_cell_angle_gamma                90
_cell_volume                     4533.55(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(3)
_cell_measurement_reflns_used    8660
_cell_measurement_theta_min      3.0820
_cell_measurement_theta_max      74.3538

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.253
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_T_min  0.58405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123.0(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 8.2640
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            17765
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.945
_diffrn_reflns_theta_max         74.525
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8899
_reflns_number_gt                7633
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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_mate      'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+1.3119P] 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         8899
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.079

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 0.87650(2) 0.69089(2) 0.24776(2) 0.03474(8) Uani 1 1 d . . . . .
Mo2 Mo 0.70916(2) 1.04000(2) 0.20613(2) 0.03749(9) Uani 1 1 d . . . . .
P1 P 0.81031(5) 0.82259(6) 0.17031(5) 0.04006(18) Uani 1 1 d . . . . .
P2 P 0.90368(5) 0.65938(6) 0.38214(5) 0.03839(18) Uani 1 1 d . . . . .
S1 S 0.83928(5) 1.02923(6) 0.16226(5) 0.04515(19) Uani 1 1 d . . . . .
S2 S 0.95657(5) 0.90005(6) 0.12174(5) 0.04448(19) Uani 1 1 d . . . . .
O1 O 0.95769(14) 0.87153(16) 0.31534(13) 0.0437(5) Uani 1 1 d . . . . .
O2 O 0.71351(16) 0.6773(2) 0.2948(2) 0.0643(8) Uani 1 1 d . . . . .
C1 C 0.92548(19) 0.8066(2) 0.29038(18) 0.0371(6) Uani 1 1 d . . . . .
C2 C 0.7742(2) 0.6865(2) 0.2782(2) 0.0443(7) Uani 1 1 d . . . . .
C3 C 0.87197(19) 0.9185(2) 0.15292(17) 0.0382(6) Uani 1 1 d . . . . .
C4 C 0.85495(19) 0.5652(4) 0.1659(3) 0.0433(14) Uiso 0.55 1 d G . P A 1
H4 H 0.805730 0.542695 0.151181 0.052 Uiso 0.55 1 calc R U P A 1
C5 C 0.9056(3) 0.5344(3) 0.2285(2) 0.0350(11) Uiso 0.55 1 d G . P A 1
H5 H 0.895453 0.488332 0.261926 0.042 Uiso 0.55 1 calc R U P A 1
C6 C 0.9746(2) 0.5865(3) 0.2310(2) 0.0338(11) Uiso 0.55 1 d G . P A 1
H6 H 1.017538 0.580440 0.266348 0.041 Uiso 0.55 1 calc R U P A 1
C7 C 0.9666(3) 0.6494(3) 0.1699(3) 0.0389(12) Uiso 0.55 1 d G . P A 1
H7 H 1.003268 0.691730 0.158336 0.047 Uiso 0.55 1 calc R U P A 1
C8 C 0.8926(3) 0.6362(3) 0.1297(2) 0.0446(14) Uiso 0.55 1 d G . P A 1
H8 H 0.872363 0.668402 0.087160 0.054 Uiso 0.55 1 calc R U P A 1
C3B C 0.8692(3) 0.5420(4) 0.1918(4) 0.0487(19) Uiso 0.45 1 d G . P A 2
H3B H 0.831339 0.500122 0.201665 0.058 Uiso 0.45 1 calc R U P A 2
C4B C 0.9436(4) 0.5500(4) 0.2322(3) 0.0457(17) Uiso 0.45 1 d G . P A 2
H4B H 0.963025 0.514251 0.273168 0.055 Uiso 0.45 1 calc R U P A 2
C5B C 0.9830(2) 0.6221(5) 0.1992(4) 0.0441(17) Uiso 0.45 1 d G . P A 2
H5B H 1.032871 0.641899 0.214654 0.053 Uiso 0.45 1 calc R U P A 2
C6B C 0.9330(4) 0.6587(3) 0.1384(3) 0.0381(14) Uiso 0.45 1 d G . P A 2
H6B H 0.944353 0.706662 0.106987 0.046 Uiso 0.45 1 calc R U P A 2
C7B C 0.8626(3) 0.6092(5) 0.1338(3) 0.0411(16) Uiso 0.45 1 d G . P A 2
H7B H 0.819799 0.619039 0.098960 0.049 Uiso 0.45 1 calc R U P A 2
C9 C 0.7483(2) 0.8862(2) 0.2266(2) 0.0441(7) Uani 1 1 d . . . . .
C10 C 0.7715(2) 0.9388(2) 0.2938(2) 0.0447(7) Uani 1 1 d . . . . .
H10 H 0.821710 0.949314 0.315287 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7056(3) 0.9708(3) 0.3209(2) 0.0544(9) Uani 1 1 d . . . . .
H11 H 0.703910 1.005857 0.363803 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6420(2) 0.9407(3) 0.2717(3) 0.0582(10) Uani 1 1 d . . . . .
H12 H 0.591047 0.954016 0.275966 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6682(2) 0.8865(3) 0.2143(3) 0.0529(9) Uani 1 1 d . . . . .
H13 H 0.637698 0.856675 0.175704 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7265(2) 1.1723(2) 0.13648(19) 0.0432(7) Uani 1 1 d . . . . .
H14 H 0.765932 1.193782 0.111389 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7277(2) 1.1982(2) 0.21267(19) 0.0411(7) Uani 1 1 d . . . . .
C16 C 0.6623(2) 1.1725(2) 0.2464(2) 0.0431(7) Uani 1 1 d . . . . .
H16 H 0.662030 1.183924 0.296865 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5974(2) 1.1301(3) 0.2057(2) 0.0498(8) Uani 1 1 d . . . . .
C18 C 0.6053(2) 1.0933(3) 0.1338(2) 0.0527(9) Uani 1 1 d . . . . .
H18 H 0.567750 1.053493 0.110758 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6692(2) 1.1160(3) 0.0967(2) 0.0502(8) Uani 1 1 d . . . . .
C20 C 0.7881(2) 1.2624(2) 0.2542(2) 0.0461(8) Uani 1 1 d . . . . .
C21 C 0.8172(2) 1.2215(3) 0.3310(2) 0.0565(9) Uani 1 1 d . . . . .
H21A H 0.775551 1.217992 0.360313 0.085 Uiso 1 1 calc R U . . .
H21B H 0.856741 1.260897 0.355517 0.085 Uiso 1 1 calc R U . . .
H21C H 0.837371 1.160095 0.325102 0.085 Uiso 1 1 calc R U . . .
C22 C 0.8571(2) 1.2768(3) 0.2122(2) 0.0530(9) Uani 1 1 d . . . . .
H22A H 0.880416 1.217615 0.204647 0.080 Uiso 1 1 calc R U . . .
H22B H 0.893640 1.316727 0.240648 0.080 Uiso 1 1 calc R U . . .
H22C H 0.840498 1.305223 0.164912 0.080 Uiso 1 1 calc R U . . .
C23 C 0.7502(3) 1.3567(3) 0.2641(3) 0.0605(10) Uani 1 1 d . . . . .
H23A H 0.729696 1.381076 0.216372 0.091 Uiso 1 1 calc R U . . .
H23B H 0.787552 1.399414 0.288122 0.091 Uiso 1 1 calc R U . . .
H23C H 0.709500 1.349025 0.294174 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5193(2) 1.1293(3) 0.2373(3) 0.0652(11) Uani 1 1 d . . . . .
C25 C 0.5277(3) 1.1222(4) 0.3217(3) 0.0790(15) Uani 1 1 d . . . . .
H25A H 0.478537 1.130585 0.338370 0.119 Uiso 1 1 calc R U . . .
H25B H 0.562274 1.169608 0.343104 0.119 Uiso 1 1 calc R U . . .
H25C H 0.547618 1.061794 0.336865 0.119 Uiso 1 1 calc R U . . .
C26 C 0.4638(3) 1.0543(4) 0.2017(3) 0.0801(15) Uani 1 1 d . . . . .
H26A H 0.487232 0.993928 0.209035 0.120 Uiso 1 1 calc R U . . .
H26B H 0.452068 1.066342 0.149374 0.120 Uiso 1 1 calc R U . . .
H26C H 0.417439 1.055760 0.224365 0.120 Uiso 1 1 calc R U . . .
C27 C 0.4857(3) 1.2258(4) 0.2144(5) 0.105(2) Uani 1 1 d . . . . .
H27A H 0.437418 1.233359 0.233166 0.157 Uiso 1 1 calc R U . . .
H27B H 0.478100 1.230569 0.161213 0.157 Uiso 1 1 calc R U . . .
H27C H 0.520476 1.273590 0.234726 0.157 Uiso 1 1 calc R U . . .
C28 C 0.6689(3) 1.0911(4) 0.0143(2) 0.0658(12) Uani 1 1 d . . . . .
C29 C 0.6624(4) 0.9840(4) 0.0040(3) 0.0804(15) Uani 1 1 d . . . . .
H29A H 0.662180 0.968915 -0.047640 0.121 Uiso 1 1 calc R U . . .
H29B H 0.615741 0.962502 0.020380 0.121 Uiso 1 1 calc R U . . .
H29C H 0.705336 0.954297 0.032674 0.121 Uiso 1 1 calc R U . . .
C30 C 0.7412(4) 1.1230(4) -0.0144(2) 0.0771(15) Uani 1 1 d . . . . .
H30A H 0.744574 1.189825 -0.011601 0.116 Uiso 1 1 calc R U . . .
H30B H 0.740349 1.103512 -0.065097 0.116 Uiso 1 1 calc R U . . .
H30C H 0.784811 1.095997 0.015328 0.116 Uiso 1 1 calc R U . . .
C31 C 0.5988(4) 1.1370(5) -0.0298(3) 0.104(2) Uani 1 1 d . . . . .
H31A H 0.604209 1.203668 -0.027263 0.156 Uiso 1 1 calc R U . . .
H31B H 0.553445 1.118865 -0.009122 0.156 Uiso 1 1 calc R U . . .
H31C H 0.594663 1.117341 -0.080767 0.156 Uiso 1 1 calc R U . . .
C32 C 0.8720(2) 0.5467(3) 0.4126(2) 0.0531(9) Uani 1 1 d . . . . .
H32A H 0.881127 0.543282 0.465888 0.080 Uiso 1 1 calc R U . . .
H32B H 0.900021 0.497943 0.391713 0.080 Uiso 1 1 calc R U . . .
H32C H 0.818261 0.539255 0.396364 0.080 Uiso 1 1 calc R U . . .
C33 C 1.0034(2) 0.6650(3) 0.4241(2) 0.0462(8) Uani 1 1 d . . . . .
H33A H 1.024422 0.724693 0.413881 0.069 Uiso 1 1 calc R U . . .
H33B H 1.032082 0.616587 0.403678 0.069 Uiso 1 1 calc R U . . .
H33C H 1.006089 0.656582 0.476899 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8570(2) 0.7392(3) 0.4400(2) 0.0501(8) Uani 1 1 d . . . . .
H34A H 0.802576 0.736939 0.425793 0.075 Uiso 1 1 calc R U . . .
H34B H 0.875086 0.801544 0.433454 0.075 Uiso 1 1 calc R U . . .
H34C H 0.868801 0.721357 0.491168 0.075 Uiso 1 1 calc R U . . .
C81 C 0.1586(6) 0.8966(5) 0.4962(3) 0.117(3) Uani 1 1 d . . . . .
H81A H 0.146804 0.835386 0.512939 0.176 Uiso 1 1 calc R U . . .
H81B H 0.210824 0.911727 0.514440 0.176 Uiso 1 1 calc R U . . .
H81C H 0.151713 0.898066 0.442863 0.176 Uiso 1 1 calc R U . . .
C82 C 0.1061(5) 0.9668(4) 0.5251(3) 0.104(3) Uani 1 1 d . . . . .
H82A H 0.105171 0.955777 0.577734 0.125 Uiso 1 1 calc R U . . .
H82B H 0.126633 1.028860 0.519579 0.125 Uiso 1 1 calc R U . . .
C83 C 0.0264(5) 0.9634(3) 0.4866(3) 0.102(3) Uani 1 1 d . . . . .
H83A H 0.027583 0.971879 0.433689 0.122 Uiso 1 1 calc R U . . .
H83B H 0.005254 0.902016 0.493739 0.122 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 C2 1.950(4) . ?
Mo1 C1 1.979(3) . ?
Mo1 C8 2.331(4) . ?
Mo1 C4 2.334(5) . ?
Mo1 C7 2.331(4) . ?
Mo1 C5 2.336(4) . ?
Mo1 C6 2.334(4) . ?
Mo1 C3B 2.358(6) . ?
Mo1 C7B 2.360(6) . ?
Mo1 C4B 2.373(6) . ?
Mo1 C6B 2.376(5) . ?
Mo1 C5B 2.384(6) . ?
Mo2 C16 2.230(3) . ?
Mo2 C18 2.241(4) . ?
Mo2 C12 2.279(4) . ?
Mo2 C15 2.290(3) . ?
Mo2 C19 2.293(4) . ?
Mo2 C11 2.314(4) . ?
Mo2 C14 2.319(4) . ?
Mo2 C9 2.324(3) . ?
Mo2 C13 2.325(4) . ?
Mo2 C10 2.322(4) . ?
Mo2 C17 2.351(3) . ?
Mo2 S1 2.5231(9) . ?
P1 C3 1.804(3) . ?
P1 C9 1.831(4) . ?
P2 C34 1.817(4) . ?
P2 C32 1.817(4) . ?
P2 C33 1.821(4) . ?
S1 C3 1.703(3) . ?
S2 C3 1.680(3) . ?
O1 C1 1.151(4) . ?
O2 C2 1.154(5) . ?
C4 C8 1.4200 . ?
C4 C5 1.4200 . ?
C4 H4 0.9300 . ?
C5 C6 1.4200 . ?
C5 H5 0.9300 . ?
C6 C7 1.4200 . ?
C6 H6 0.9300 . ?
C7 C8 1.4200 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C3B C7B 1.4200 . ?
C3B C4B 1.4200 . ?
C3B H3B 0.9300 . ?
C4B C5B 1.4200 . ?
C4B H4B 0.9300 . ?
C5B C6B 1.4200 . ?
C5B H5B 0.9300 . ?
C6B C7B 1.4200 . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C9 C13 1.398(5) . ?
C9 C10 1.446(5) . ?
C10 C11 1.395(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.422(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.414(5) . ?
C14 C15 1.428(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.421(5) . ?
C15 C20 1.528(5) . ?
C16 C17 1.414(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.430(6) . ?
C17 C24 1.556(5) . ?
C18 C19 1.418(6) . ?
C18 H18 0.9300 . ?
C19 C28 1.536(6) . ?
C20 C23 1.528(5) . ?
C20 C22 1.528(5) . ?
C20 C21 1.537(6) . ?
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 1.523(8) . ?
C24 C26 1.537(7) . ?
C24 C27 1.539(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 C30 1.506(8) . ?
C28 C31 1.530(7) . ?
C28 C29 1.548(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 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C81 C82 1.504(10) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.485(11) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C83 1.522(14) 3_576 ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Mo1 C1 106.71(14) . . ?
C2 Mo1 C8 118.35(18) . . ?
C1 Mo1 C8 122.83(17) . . ?
C2 Mo1 C4 94.31(14) . . ?
C1 Mo1 C4 157.19(14) . . ?
C8 Mo1 C4 35.44(6) . . ?
C2 Mo1 C7 152.53(15) . . ?
C1 Mo1 C7 98.90(13) . . ?
C8 Mo1 C7 35.47(6) . . ?
C4 Mo1 C7 59.01(7) . . ?
C2 Mo1 C5 103.89(15) . . ?
C1 Mo1 C5 140.30(16) . . ?
C8 Mo1 C5 58.98(7) . . ?
C4 Mo1 C5 35.40(6) . . ?
C7 Mo1 C5 58.99(7) . . ?
C2 Mo1 C6 137.86(17) . . ?
C1 Mo1 C6 107.20(14) . . ?
C8 Mo1 C6 59.01(7) . . ?
C4 Mo1 C6 58.97(7) . . ?
C7 Mo1 C6 35.45(6) . . ?
C5 Mo1 C6 35.41(5) . . ?
C2 Mo1 C3B 95.24(16) . . ?
C1 Mo1 C3B 157.31(16) . . ?
C2 Mo1 C7B 103.70(18) . . ?
C1 Mo1 C7B 138.4(2) . . ?
C3B Mo1 C7B 35.03(8) . . ?
C2 Mo1 C4B 119.8(2) . . ?
C1 Mo1 C4B 124.1(2) . . ?
C3B Mo1 C4B 34.93(8) . . ?
C7B Mo1 C4B 58.08(9) . . ?
C2 Mo1 C6B 136.9(2) . . ?
C1 Mo1 C6B 106.31(16) . . ?
C3B Mo1 C6B 58.06(9) . . ?
C7B Mo1 C6B 34.89(7) . . ?
C4B Mo1 C6B 57.86(9) . . ?
C2 Mo1 C5B 152.78(17) . . ?
C1 Mo1 C5B 99.62(15) . . ?
C3B Mo1 C5B 57.95(9) . . ?
C7B Mo1 C5B 57.93(9) . . ?
C4B Mo1 C5B 34.73(7) . . ?
C6B Mo1 C5B 34.71(7) . . ?
C16 Mo2 C18 66.05(14) . . ?
C16 Mo2 C12 97.00(14) . . ?
C18 Mo2 C12 94.59(16) . . ?
C16 Mo2 C15 36.61(12) . . ?
C18 Mo2 C15 78.09(14) . . ?
C12 Mo2 C15 132.12(14) . . ?
C16 Mo2 C19 78.12(13) . . ?
C18 Mo2 C19 36.44(15) . . ?
C12 Mo2 C19 128.74(16) . . ?
C15 Mo2 C19 66.48(13) . . ?
C16 Mo2 C11 90.90(14) . . ?
C18 Mo2 C11 123.91(16) . . ?
C12 Mo2 C11 35.63(16) . . ?
C15 Mo2 C11 113.42(14) . . ?
C19 Mo2 C11 160.21(15) . . ?
C16 Mo2 C14 64.11(12) . . ?
C18 Mo2 C14 63.73(15) . . ?
C12 Mo2 C14 155.17(14) . . ?
C15 Mo2 C14 36.10(12) . . ?
C19 Mo2 C14 35.71(14) . . ?
C11 Mo2 C14 149.42(14) . . ?
C16 Mo2 C9 150.34(13) . . ?
C18 Mo2 C9 128.23(14) . . ?
C12 Mo2 C9 59.17(13) . . ?
C15 Mo2 C9 153.16(13) . . ?
C19 Mo2 C9 129.81(13) . . ?
C11 Mo2 C9 59.45(13) . . ?
C14 Mo2 C9 143.58(12) . . ?
C16 Mo2 C13 130.80(14) . . ?
C18 Mo2 C13 97.11(15) . . ?
C12 Mo2 C13 35.95(15) . . ?
C15 Mo2 C13 167.40(13) . . ?
C19 Mo2 C13 116.19(15) . . ?
C11 Mo2 C13 59.50(16) . . ?
C14 Mo2 C13 150.61(14) . . ?
C9 Mo2 C13 35.00(13) . . ?
C16 Mo2 C10 118.00(13) . . ?
C18 Mo2 C10 153.08(15) . . ?
C12 Mo2 C10 58.89(14) . . ?
C15 Mo2 C10 122.07(13) . . ?
C19 Mo2 C10 162.74(13) . . ?
C11 Mo2 C10 35.02(13) . . ?
C14 Mo2 C10 143.14(13) . . ?
C9 Mo2 C10 36.27(13) . . ?
C13 Mo2 C10 59.21(14) . . ?
C16 Mo2 C17 35.83(13) . . ?
C18 Mo2 C17 36.20(14) . . ?
C12 Mo2 C17 81.68(15) . . ?
C15 Mo2 C17 64.57(13) . . ?
C19 Mo2 C17 64.72(14) . . ?
C11 Mo2 C17 96.81(14) . . ?
C14 Mo2 C17 73.63(14) . . ?
C9 Mo2 C17 138.72(13) . . ?
C13 Mo2 C17 104.71(14) . . ?
C10 Mo2 C17 131.81(14) . . ?
C16 Mo2 S1 122.99(10) . . ?
C18 Mo2 S1 122.71(12) . . ?
C12 Mo2 S1 132.72(11) . . ?
C15 Mo2 S1 87.00(9) . . ?
C19 Mo2 S1 86.91(11) . . ?
C11 Mo2 S1 112.86(11) . . ?
C14 Mo2 S1 71.94(9) . . ?
C9 Mo2 S1 74.35(9) . . ?
C13 Mo2 S1 105.27(10) . . ?
C10 Mo2 S1 79.04(9) . . ?
C17 Mo2 S1 145.57(11) . . ?
C3 P1 C9 97.64(15) . . ?
C3 P1 Mo1 114.77(11) . . ?
C9 P1 Mo1 108.95(12) . . ?
C34 P2 C32 101.83(19) . . ?
C34 P2 C33 102.31(18) . . ?
C32 P2 C33 103.18(19) . . ?
C34 P2 Mo1 114.26(13) . . ?
C32 P2 Mo1 115.83(14) . . ?
C33 P2 Mo1 117.33(12) . . ?
C3 S1 Mo2 114.84(12) . . ?
O1 C1 Mo1 176.3(3) . . ?
O2 C2 Mo1 175.1(3) . . ?
S2 C3 S1 120.4(2) . . ?
S2 C3 P1 121.17(19) . . ?
S1 C3 P1 118.28(19) . . ?
C8 C4 C5 108.0 . . ?
C8 C4 Mo1 72.16(16) . . ?
C5 C4 Mo1 72.35(16) . . ?
C8 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Mo1 C4 H4 121.2 . . ?
C6 C5 C4 108.0 . . ?
C6 C5 Mo1 72.21(17) . . ?
C4 C5 Mo1 72.24(17) . . ?
C6 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Mo1 C5 H5 121.3 . . ?
C7 C6 C5 108.0 . . ?
C7 C6 Mo1 72.17(16) . . ?
C5 C6 Mo1 72.38(17) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
Mo1 C6 H6 121.2 . . ?
C8 C7 C6 108.0 . . ?
C8 C7 Mo1 72.28(17) . . ?
C6 C7 Mo1 72.38(16) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Mo1 C7 H7 121.1 . . ?
C7 C8 C4 108.0 . . ?
C7 C8 Mo1 72.25(17) . . ?
C4 C8 Mo1 72.40(16) . . ?
C7 C8 H8 126.0 . . ?
C4 C8 H8 126.0 . . ?
Mo1 C8 H8 121.1 . . ?
C7B C3B C4B 108.0 . . ?
C7B C3B Mo1 72.6(2) . . ?
C4B C3B Mo1 73.1(2) . . ?
C7B C3B H3B 126.0 . . ?
C4B C3B H3B 126.0 . . ?
Mo1 C3B H3B 120.1 . . ?
C3B C4B C5B 108.0 . . ?
C3B C4B Mo1 72.0(2) . . ?
C5B C4B Mo1 73.1(2) . . ?
C3B C4B H4B 126.0 . . ?
C5B C4B H4B 126.0 . . ?
Mo1 C4B H4B 120.7 . . ?
C6B C5B C4B 108.0 . . ?
C6B C5B Mo1 72.3(2) . . ?
C4B C5B Mo1 72.2(2) . . ?
C6B C5B H5B 126.0 . . ?
C4B C5B H5B 126.0 . . ?
Mo1 C5B H5B 121.2 . . ?
C5B C6B C7B 108.0 . . ?
C5B C6B Mo1 73.0(2) . . ?
C7B C6B Mo1 71.9(2) . . ?
C5B C6B H6B 126.0 . . ?
C7B C6B H6B 126.0 . . ?
Mo1 C6B H6B 120.9 . . ?
C3B C7B C6B 108.0 . . ?
C3B C7B Mo1 72.4(2) . . ?
C6B C7B Mo1 73.2(2) . . ?
C3B C7B H7B 126.0 . . ?
C6B C7B H7B 126.0 . . ?
Mo1 C7B H7B 120.2 . . ?
C13 C9 C10 107.6(3) . . ?
C13 C9 P1 124.9(3) . . ?
C10 C9 P1 127.3(3) . . ?
C13 C9 Mo2 72.6(2) . . ?
C10 C9 Mo2 71.79(19) . . ?
P1 C9 Mo2 124.65(18) . . ?
C11 C10 C9 108.1(4) . . ?
C11 C10 Mo2 72.2(2) . . ?
C9 C10 Mo2 71.9(2) . . ?
C11 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Mo2 C10 H10 121.6 . . ?
C12 C11 C10 107.8(4) . . ?
C12 C11 Mo2 70.9(2) . . ?
C10 C11 Mo2 72.8(2) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
Mo2 C11 H11 121.9 . . ?
C11 C12 C13 109.0(3) . . ?
C11 C12 Mo2 73.5(2) . . ?
C13 C12 Mo2 73.8(2) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 H12 125.5 . . ?
Mo2 C12 H12 119.0 . . ?
C9 C13 C12 107.4(4) . . ?
C9 C13 Mo2 72.5(2) . . ?
C12 C13 Mo2 70.3(2) . . ?
C9 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
Mo2 C13 H13 122.7 . . ?
C19 C14 C15 124.2(4) . . ?
C19 C14 Mo2 71.1(2) . . ?
C15 C14 Mo2 70.85(19) . . ?
C19 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
Mo2 C14 H14 134.1 . . ?
C14 C15 C16 115.9(3) . . ?
C14 C15 C20 123.8(3) . . ?
C16 C15 C20 119.6(3) . . ?
C14 C15 Mo2 73.1(2) . . ?
C16 C15 Mo2 69.39(19) . . ?
C20 C15 Mo2 135.0(2) . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 Mo2 76.7(2) . . ?
C15 C16 Mo2 74.00(19) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
Mo2 C16 H16 121.4 . . ?
C16 C17 C18 117.9(3) . . ?
C16 C17 C24 120.1(3) . . ?
C18 C17 C24 121.8(4) . . ?
C16 C17 Mo2 67.43(19) . . ?
C18 C17 Mo2 67.7(2) . . ?
C24 C17 Mo2 140.6(3) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 Mo2 73.8(2) . . ?
C17 C18 Mo2 76.1(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
Mo2 C18 H18 122.2 . . ?
C18 C19 C14 116.5(3) . . ?
C18 C19 C28 120.3(4) . . ?
C14 C19 C28 122.7(4) . . ?
C18 C19 Mo2 69.8(2) . . ?
C14 C19 Mo2 73.2(2) . . ?
C28 C19 Mo2 134.0(3) . . ?
C15 C20 C23 107.8(3) . . ?
C15 C20 C22 112.5(3) . . ?
C23 C20 C22 109.0(3) . . ?
C15 C20 C21 110.3(3) . . ?
C23 C20 C21 109.2(3) . . ?
C22 C20 C21 108.1(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 . . ?
C25 C24 C26 110.5(5) . . ?
C25 C24 C27 108.4(5) . . ?
C26 C24 C27 108.3(4) . . ?
C25 C24 C17 113.2(4) . . ?
C26 C24 C17 113.2(4) . . ?
C27 C24 C17 102.8(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 . . ?
C30 C28 C31 110.4(5) . . ?
C30 C28 C29 108.1(4) . . ?
C31 C28 C29 108.7(5) . . ?
C30 C28 C19 111.7(4) . . ?
C31 C28 C19 108.1(4) . . ?
C29 C28 C19 109.8(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 . . ?
P2 C32 H32A 109.5 . . ?
P2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 C33 H33A 109.5 . . ?
P2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P2 C34 H34A 109.5 . . ?
P2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C81 113.6(5) . . ?
C83 C82 H82A 108.9 . . ?
C81 C82 H82A 108.9 . . ?
C83 C82 H82B 108.9 . . ?
C81 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
C83 C83 C82 113.9(6) 3_576 . ?
C83 C83 H83A 108.8 3_576 . ?
C82 C83 H83A 108.8 . . ?
C83 C83 H83B 108.8 3_576 . ?
C82 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/petroleum ether'
