#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:42:48 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709149.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709149
loop_
_publ_author_name
'Itabashi, Takayuki'
'Arashiba, Kazuya'
'Kuriyama, Shogo'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Reactivity of molybdenum-nitride complex bearing pyridine-based PNP-type
 pincer ligand toward carbon-centered electrophiles.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1946
_journal_page_last               1954
_journal_paper_doi               10.1039/d1dt03952k
_journal_volume                  51
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C61 H66 B F27 Mo N2 O3 P2 S'
_chemical_formula_sum            'C61 H66 B F27 Mo N2 O3 P2 S'
_chemical_formula_weight         1588.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.4900(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.6528(4)
_cell_length_b                   18.6233(3)
_cell_length_c                   19.0075(4)
_cell_measurement_reflns_used    13247
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      1.91
_cell_volume                     6924.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22733
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.977
_diffrn_reflns_theta_min         1.795
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3224.00
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.78
_refine_diff_density_min         -0.58
_refine_ls_abs_structure_details
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     890
_refine_ls_number_reflns         13444
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1242P)²+5.4329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1670
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                12337
_reflns_number_total             13444
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt03952k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7709149--7709156.cif.'
_cod_database_code               7709149
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.58523(2) 0.07222(2) 0.41034(2) 0.02694(13) Uani 1 1 d . . . . .
S1 S 0.51218(10) 0.06247(11) 0.58219(10) 0.0444(4) Uani 1 1 d . . . . .
P1 P 0.46489(9) 0.05498(10) 0.34322(9) 0.0359(4) Uani 1 1 d . . . . .
P2 P 0.69631(8) 0.03120(10) 0.47980(9) 0.0354(4) Uani 1 1 d . . . . .
F1 F 0.4517(3) 0.1873(3) 0.5699(3) 0.0577(11) Uani 1 1 d . . . . .
F2 F 0.5556(3) 0.1946(4) 0.6147(3) 0.0815(18) Uani 1 1 d . . . . .
F3 F 0.4777(4) 0.1526(4) 0.6764(3) 0.101(2) Uani 1 1 d . . . . .
F4 F 0.6765(7) 0.2857(4) 0.7109(3) 0.145(5) Uani 1 1 d . . . . .
F5 F 0.7570(3) 0.2188(5) 0.7598(4) 0.109(3) Uani 1 1 d . . . . .
F6 F 0.6559(3) 0.1922(3) 0.7598(3) 0.0687(16) Uani 1 1 d . . . . .
F7 F 0.8305(3) 0.2436(3) 1.0069(4) 0.0737(17) Uani 1 1 d . . . . .
F8 F 0.7903(2) 0.3278(3) 1.0663(3) 0.0547(12) Uani 1 1 d . . . . .
F9 F 0.7406(3) 0.2246(3) 1.0592(3) 0.086(2) Uani 1 1 d . . . . .
F10 F 0.7829(3) 0.5471(4) 1.0668(4) 0.0544(15) Uiso 0.75 1 d . . P . .
F11A F 0.7441(6) 0.6056(7) 1.1429(6) 0.103(3) Uiso 0.75 1 d . . P . .
F11B F 0.7351(7) 0.6622(9) 1.0766(8) 0.131(4) Uiso 0.75 1 d . . P . .
F12 F 0.7573(6) 0.6283(7) 0.9972(7) 0.108(3) Uiso 0.75 1 d . . P . .
F13 F 0.5094(3) 0.6032(4) 1.1811(3) 0.0760(18) Uani 1 1 d . . . . .
F14 F 0.4451(3) 0.5222(4) 1.1283(3) 0.0647(14) Uani 1 1 d . . . . .
F15 F 0.4506(3) 0.6276(4) 1.0830(3) 0.0735(17) Uani 1 1 d . . . . .
F16 F 0.6954(4) 0.6365(4) 0.7423(3) 0.098(3) Uani 1 1 d . . . . .
F17 F 0.6399(3) 0.6060(4) 0.6447(3) 0.0675(15) Uani 1 1 d . . . . .
F18 F 0.7059(3) 0.5324(4) 0.7025(3) 0.0748(18) Uani 1 1 d . . . . .
F19 F 0.4049(3) 0.6476(3) 0.8302(3) 0.0687(14) Uani 1 1 d . . . . .
F20 F 0.3690(3) 0.5625(3) 0.7649(3) 0.0617(13) Uani 1 1 d . . . . .
F21 F 0.4098(3) 0.6522(3) 0.7162(3) 0.0741(17) Uani 1 1 d . . . . .
F22 F 0.4808(4) 0.1849(3) 1.0519(3) 0.082(2) Uani 1 1 d . . . . .
F23 F 0.4576(5) 0.2844(3) 1.1040(3) 0.100(3) Uani 1 1 d . . . . .
F24 F 0.3826(5) 0.2241(6) 1.0586(6) 0.137(4) Uani 1 1 d . . . . .
F25 F 0.3835(4) 0.2264(5) 0.7679(5) 0.137(4) Uani 1 1 d . . . . .
F26 F 0.3562(5) 0.3378(5) 0.7517(4) 0.116(3) Uani 1 1 d . . . . .
F27 F 0.3029(3) 0.2741(5) 0.8111(5) 0.107(3) Uani 1 1 d . . . . .
O1 O 0.5394(2) 0.0739(2) 0.5129(2) 0.0334(10) Uani 1 1 d . . . . .
O2 O 0.4459(3) 0.0329(4) 0.5779(3) 0.0632(17) Uani 1 1 d . . . . .
O3 O 0.5612(3) 0.0312(4) 0.6345(3) 0.0565(15) Uani 1 1 d . . . . .
O4 O 0.5922(3) 0.1880(2) 0.4296(3) 0.0528(15) Uani 1 1 d . . . . .
N1 N 0.5743(2) -0.0427(2) 0.4096(3) 0.0259(9) Uani 1 1 d . . . . .
N2 N 0.6202(3) 0.0771(3) 0.3309(3) 0.0360(12) Uani 1 1 d . . . . .
C1 C 0.4949(3) -0.0275(4) 0.3018(4) 0.0385(14) Uani 1 1 d . . . . .
H1A H 0.454979 -0.054585 0.279785 0.046 Uiso 1 1 calc R U . . .
H1B H 0.523903 -0.014301 0.264015 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5346(3) -0.0741(3) 0.3545(4) 0.0302(12) Uani 1 1 d . . . . .
C3 C 0.5313(3) -0.1490(3) 0.3484(4) 0.0400(14) Uani 1 1 d . . . . .
H3 H 0.507252 -0.170898 0.308235 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5630(4) -0.1901(3) 0.4012(5) 0.0477(19) Uani 1 1 d . . . . .
H4 H 0.558841 -0.240859 0.399149 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6006(3) -0.1590(3) 0.4567(4) 0.0380(14) Uani 1 1 d . . . . .
H5 H 0.622139 -0.188001 0.493448 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6078(3) -0.0840(3) 0.4598(4) 0.0330(13) Uani 1 1 d . . . . .
C7 C 0.6548(3) -0.0484(4) 0.5157(3) 0.0348(13) Uani 1 1 d . . . . .
H7A H 0.690255 -0.083012 0.534435 0.042 Uiso 1 1 calc R U . . .
H7B H 0.628577 -0.033471 0.555189 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4348(5) 0.1147(5) 0.2650(4) 0.057(2) Uani 1 1 d . . . . .
C9 C 0.3850(5) 0.1721(5) 0.2884(6) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.343278 0.148762 0.301459 0.081 Uiso 1 1 calc R U . . .
H9B H 0.373267 0.205695 0.249431 0.081 Uiso 1 1 calc R U . . .
H9C H 0.406695 0.198404 0.329249 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4003(6) 0.0735(6) 0.2022(5) 0.075(3) Uani 1 1 d . . . . .
H10A H 0.384795 0.107283 0.164511 0.090 Uiso 1 1 calc R U . . .
H10B H 0.360880 0.047076 0.216946 0.090 Uiso 1 1 calc R U . . .
H10C H 0.432868 0.039575 0.184756 0.090 Uiso 1 1 calc R U . . .
C11 C 0.4976(6) 0.1522(6) 0.2401(5) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.482898 0.187255 0.203322 0.087 Uiso 1 1 calc R U . . .
H11B H 0.527368 0.116390 0.220875 0.087 Uiso 1 1 calc R U . . .
H11C H 0.522684 0.176790 0.280105 0.087 Uiso 1 1 calc R U . . .
C12 C 0.3893(3) 0.0228(4) 0.3888(4) 0.0464(17) Uani 1 1 d . . . . .
C13 C 0.3264(5) -0.0009(6) 0.3394(6) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.301022 0.041667 0.321439 0.086 Uiso 1 1 calc R U . . .
H13B H 0.296791 -0.031018 0.365720 0.086 Uiso 1 1 calc R U . . .
H13C H 0.341502 -0.028227 0.299689 0.086 Uiso 1 1 calc R U . . .
C14 C 0.4115(4) -0.0433(4) 0.4343(5) 0.0486(17) Uani 1 1 d . . . . .
H14A H 0.381279 -0.048626 0.472138 0.058 Uiso 1 1 calc R U . . .
H14B H 0.458673 -0.036844 0.455080 0.058 Uiso 1 1 calc R U . . .
H14C H 0.408577 -0.086456 0.404655 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3671(5) 0.0828(5) 0.4382(5) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.334941 0.063053 0.469570 0.065 Uiso 1 1 calc R U . . .
H15B H 0.344889 0.121594 0.409775 0.065 Uiso 1 1 calc R U . . .
H15C H 0.407370 0.101657 0.466670 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7617(3) -0.0082(4) 0.4240(4) 0.0425(15) Uani 1 1 d . . . . .
C17 C 0.7274(4) -0.0597(4) 0.3697(4) 0.0419(15) Uani 1 1 d . . . . .
H17A H 0.759577 -0.072503 0.335405 0.050 Uiso 1 1 calc R U . . .
H17B H 0.687088 -0.036623 0.345167 0.050 Uiso 1 1 calc R U . . .
H17C H 0.713498 -0.103170 0.393590 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8183(4) -0.0524(5) 0.4682(5) 0.0549(19) Uani 1 1 d . . . . .
H18A H 0.847542 -0.076162 0.436325 0.066 Uiso 1 1 calc R U . . .
H18B H 0.796839 -0.088614 0.496246 0.066 Uiso 1 1 calc R U . . .
H18C H 0.846123 -0.020038 0.499924 0.066 Uiso 1 1 calc R U . . .
C19 C 0.7963(4) 0.0536(4) 0.3863(5) 0.0466(17) Uani 1 1 d . . . . .
H19A H 0.762734 0.091612 0.373967 0.056 Uiso 1 1 calc R U . . .
H19B H 0.813784 0.035315 0.343162 0.056 Uiso 1 1 calc R U . . .
H19C H 0.834165 0.073085 0.417836 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7415(4) 0.0746(5) 0.5615(5) 0.057(2) Uani 1 1 d . . . . .
C21 C 0.8029(5) 0.1199(7) 0.5443(6) 0.076(3) Uani 1 1 d . . . . .
H21A H 0.824285 0.141928 0.587763 0.091 Uiso 1 1 calc R U . . .
H21B H 0.787492 0.157583 0.510506 0.091 Uiso 1 1 calc R U . . .
H21C H 0.836248 0.089111 0.523684 0.091 Uiso 1 1 calc R U . . .
C22 C 0.7634(5) 0.0195(8) 0.6196(5) 0.078(3) Uani 1 1 d . . . . .
H22A H 0.771762 0.044164 0.665159 0.093 Uiso 1 1 calc R U . . .
H22B H 0.805411 -0.004584 0.608420 0.093 Uiso 1 1 calc R U . . .
H22C H 0.727104 -0.016158 0.622230 0.093 Uiso 1 1 calc R U . . .
C23 C 0.6899(5) 0.1276(7) 0.5893(5) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.673780 0.161141 0.551600 0.094 Uiso 1 1 calc R U . . .
H23B H 0.712202 0.154517 0.629447 0.094 Uiso 1 1 calc R U . . .
H23C H 0.650953 0.100885 0.604581 0.094 Uiso 1 1 calc R U . . .
C24 C 0.6505(5) 0.0815(5) 0.2646(5) 0.058(2) Uani 1 1 d . . . . .
H24A H 0.630900 0.044135 0.232481 0.070 Uiso 1 1 calc R U . . .
H24B H 0.700006 0.074482 0.273170 0.070 Uiso 1 1 calc R U . . .
H24C H 0.641050 0.128803 0.243376 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4978(5) 0.1555(6) 0.6123(4) 0.062(2) Uani 1 1 d . . . . .
C26 C 0.6516(6) 0.2303(5) 0.4143(7) 0.074(3) Uani 1 1 d . . . . .
H26A H 0.671363 0.211102 0.372175 0.089 Uiso 1 1 calc R U . . .
H26B H 0.687126 0.229068 0.454893 0.089 Uiso 1 1 calc R U . . .
C27 C 0.6272(9) 0.3037(8) 0.4013(11) 0.113(5) Uani 1 1 d . . . . .
H27A H 0.618792 0.313343 0.349991 0.135 Uiso 1 1 calc R U . . .
H27B H 0.660788 0.339024 0.422578 0.135 Uiso 1 1 calc R U . . .
C28 C 0.5634(9) 0.3073(5) 0.4352(12) 0.129(7) Uani 1 1 d . . . . .
H28A H 0.572708 0.322975 0.484942 0.155 Uiso 1 1 calc R U . . .
H28B H 0.531572 0.342012 0.410107 0.155 Uiso 1 1 calc R U . . .
C29 C 0.5339(6) 0.2363(4) 0.4321(7) 0.072(3) Uani 1 1 d . . . . .
H29A H 0.501351 0.230680 0.389383 0.087 Uiso 1 1 calc R U . . .
H29B H 0.509597 0.226709 0.474430 0.087 Uiso 1 1 calc R U . . .
C30 C 0.6374(3) 0.3747(3) 0.9049(3) 0.0238(10) Uani 1 1 d . . . . .
C31 C 0.6449(3) 0.3408(3) 0.8398(3) 0.0280(11) Uani 1 1 d . . . . .
H31 H 0.616445 0.354918 0.798925 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6933(3) 0.2873(3) 0.8343(3) 0.0318(12) Uani 1 1 d . . . . .
C33 C 0.7364(3) 0.2651(3) 0.8931(4) 0.0337(13) Uani 1 1 d . . . . .
H33 H 0.769596 0.228633 0.889022 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7292(3) 0.2982(3) 0.9580(3) 0.0308(12) Uani 1 1 d . . . . .
C35 C 0.6805(3) 0.3515(3) 0.9630(3) 0.0278(11) Uani 1 1 d . . . . .
H35 H 0.676425 0.372991 1.007711 0.033 Uiso 1 1 calc R U . . .
C36 C 0.6967(4) 0.2476(4) 0.7640(4) 0.0422(15) Uani 1 1 d . . . . .
C37 C 0.7734(4) 0.2747(4) 1.0229(5) 0.0503(19) Uani 1 1 d . . . . .
C38 C 0.5862(3) 0.4836(3) 0.9796(3) 0.0247(10) Uani 1 1 d . . . . .
C39 C 0.6511(3) 0.5144(4) 0.9974(4) 0.0382(15) Uani 1 1 d . . . . .
H39 H 0.687743 0.501164 0.970959 0.046 Uiso 1 1 calc R U . . .
C40 C 0.6632(4) 0.5631(4) 1.0522(6) 0.058(3) Uani 1 1 d . . . . .
C41 C 0.6116(4) 0.5832(4) 1.0931(5) 0.053(2) Uani 1 1 d . . . . .
H41 H 0.620474 0.615781 1.131299 0.064 Uiso 1 1 calc R U . . .
C42 C 0.5466(4) 0.5545(4) 1.0770(4) 0.0413(16) Uani 1 1 d . . . . .
C43 C 0.5346(3) 0.5045(3) 1.0214(3) 0.0268(11) Uani 1 1 d . . . . .
H43 H 0.490176 0.484408 1.011927 0.032 Uiso 1 1 calc R U . . .
C44 C 0.7361(7) 0.5946(8) 1.0654(7) 0.088(4) Uiso 1 1 d . . . . .
C45 C 0.4885(5) 0.5763(5) 1.1172(4) 0.050(2) Uani 1 1 d . . . . .
C46 C 0.5615(3) 0.4867(3) 0.8440(3) 0.0233(10) Uani 1 1 d . . . . .
C47 C 0.6135(3) 0.5081(3) 0.8028(3) 0.0262(11) Uani 1 1 d . . . . .
H47 H 0.657180 0.486165 0.810456 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6024(4) 0.5610(4) 0.7509(3) 0.0344(14) Uani 1 1 d . . . . .
C49 C 0.5388(4) 0.5953(4) 0.7400(4) 0.0390(14) Uani 1 1 d . . . . .
H49 H 0.531591 0.632575 0.705969 0.047 Uiso 1 1 calc R U . . .
C50 C 0.4872(4) 0.5743(3) 0.7793(4) 0.0349(14) Uani 1 1 d . . . . .
C51 C 0.4994(3) 0.5220(3) 0.8321(3) 0.0286(11) Uani 1 1 d . . . . .
H51 H 0.463899 0.510401 0.860750 0.034 Uiso 1 1 calc R U . . .
C52 C 0.6591(4) 0.5851(5) 0.7103(4) 0.0487(18) Uani 1 1 d . . . . .
C53 C 0.4188(4) 0.6096(4) 0.7729(4) 0.0465(16) Uani 1 1 d . . . . .
C54 C 0.5077(3) 0.3769(3) 0.9163(3) 0.0231(10) Uani 1 1 d . . . . .
C55 C 0.4992(3) 0.3397(3) 0.9787(3) 0.0289(11) Uani 1 1 d . . . . .
H55 H 0.528155 0.351072 1.020124 0.035 Uiso 1 1 calc R U . . .
C56 C 0.4497(4) 0.2867(3) 0.9826(4) 0.0387(15) Uani 1 1 d . . . . .
C57 C 0.4053(4) 0.2686(3) 0.9226(4) 0.0403(15) Uani 1 1 d . . . . .
H57 H 0.371347 0.232561 0.924817 0.048 Uiso 1 1 calc R U . . .
C58 C 0.4126(3) 0.3046(3) 0.8614(4) 0.0379(14) Uani 1 1 d . . . . .
C59 C 0.4624(3) 0.3564(3) 0.8571(3) 0.0267(11) Uani 1 1 d . . . . .
H59 H 0.466330 0.379138 0.812950 0.032 Uiso 1 1 calc R U . . .
C60 C 0.4465(5) 0.2455(4) 1.0494(4) 0.0485(19) Uani 1 1 d . . . . .
C61 C 0.3660(4) 0.2846(5) 0.7968(5) 0.055(2) Uani 1 1 d . . . . .
B1 B 0.5732(3) 0.4306(3) 0.9110(4) 0.0217(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mo1 N1 95.4(2) . . ?
N2 Mo1 O4 94.1(2) . . ?
N1 Mo1 O4 170.3(2) . . ?
N2 Mo1 O1 176.2(2) . . ?
N1 Mo1 O1 88.36(18) . . ?
O4 Mo1 O1 82.13(18) . . ?
N2 Mo1 P2 94.3(2) . . ?
N1 Mo1 P2 77.64(14) . . ?
O4 Mo1 P2 99.85(17) . . ?
O1 Mo1 P2 87.08(13) . . ?
N2 Mo1 P1 89.8(2) . . ?
N1 Mo1 P1 77.77(14) . . ?
O4 Mo1 P1 104.09(17) . . ?
O1 Mo1 P1 90.36(13) . . ?
P2 Mo1 P1 155.33(6) . . ?
O2 S1 O3 115.9(4) . . ?
O2 S1 O1 114.5(3) . . ?
O3 S1 O1 113.4(3) . . ?
O2 S1 C25 102.5(4) . . ?
O3 S1 C25 106.0(4) . . ?
O1 S1 C25 102.6(4) . . ?
C1 P1 C12 103.2(3) . . ?
C1 P1 C8 103.9(4) . . ?
C12 P1 C8 110.1(4) . . ?
C1 P1 Mo1 90.0(2) . . ?
C12 P1 Mo1 122.2(2) . . ?
C8 P1 Mo1 120.8(3) . . ?
C7 P2 C16 104.1(3) . . ?
C7 P2 C20 103.2(4) . . ?
C16 P2 C20 109.5(4) . . ?
C7 P2 Mo1 92.57(19) . . ?
C16 P2 Mo1 114.8(2) . . ?
C20 P2 Mo1 127.3(3) . . ?
C44 F11A F11B 48.0(8) . . ?
C44 F11B F11A 59.5(10) . . ?
C44 F11B F12 59.0(10) . . ?
F11A F11B F12 114.8(11) . . ?
C44 F12 F11B 45.6(8) . . ?
S1 O1 Mo1 170.6(3) . . ?
C29 O4 C26 108.6(6) . . ?
C29 O4 Mo1 125.1(6) . . ?
C26 O4 Mo1 122.4(5) . . ?
C6 N1 C2 120.0(5) . . ?
C6 N1 Mo1 121.5(5) . . ?
C2 N1 Mo1 118.5(4) . . ?
C24 N2 Mo1 179.2(7) . . ?
C2 C1 P1 111.4(4) . . ?
C2 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 120.3(6) . . ?
N1 C2 C1 119.2(5) . . ?
C3 C2 C1 120.5(6) . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 119.9(6) . . ?
N1 C6 C7 118.5(5) . . ?
C5 C6 C7 121.5(6) . . ?
C6 C7 P2 110.9(4) . . ?
C6 C7 H7A 109.5 . . ?
P2 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
P2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C11 107.4(9) . . ?
C10 C8 C9 109.1(8) . . ?
C11 C8 C9 109.0(8) . . ?
C10 C8 P1 113.5(6) . . ?
C11 C8 P1 107.9(6) . . ?
C9 C8 P1 109.8(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 106.3(7) . . ?
C13 C12 C15 108.6(6) . . ?
C14 C12 C15 108.4(7) . . ?
C13 C12 P1 115.5(7) . . ?
C14 C12 P1 108.6(4) . . ?
C15 C12 P1 109.2(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 110.0(6) . . ?
C17 C16 C18 106.3(6) . . ?
C19 C16 C18 108.7(6) . . ?
C17 C16 P2 110.1(4) . . ?
C19 C16 P2 108.8(5) . . ?
C18 C16 P2 112.9(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.4(8) . . ?
C21 C20 C23 106.1(9) . . ?
C22 C20 C23 109.2(9) . . ?
C21 C20 P2 112.2(6) . . ?
C22 C20 P2 112.4(7) . . ?
C23 C20 P2 106.3(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F1 C25 F3 109.8(7) . . ?
F1 C25 F2 108.2(9) . . ?
F3 C25 F2 108.5(8) . . ?
F1 C25 S1 110.6(6) . . ?
F3 C25 S1 108.4(8) . . ?
F2 C25 S1 111.3(6) . . ?
O4 C26 C27 106.4(10) . . ?
O4 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
O4 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 C28 104.4(11) . . ?
C26 C27 H27A 110.9 . . ?
C28 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C28 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C29 C28 C27 107.4(13) . . ?
C29 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C28 C29 O4 104.6(11) . . ?
C28 C29 H29A 110.8 . . ?
O4 C29 H29A 110.8 . . ?
C28 C29 H29B 110.8 . . ?
O4 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C35 C30 C31 116.7(5) . . ?
C35 C30 B1 123.5(5) . . ?
C31 C30 B1 119.4(5) . . ?
C32 C31 C30 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 121.2(6) . . ?
C31 C32 C36 120.0(6) . . ?
C33 C32 C36 118.7(6) . . ?
C34 C33 C32 118.1(5) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C35 C34 C33 120.2(5) . . ?
C35 C34 C37 120.0(6) . . ?
C33 C34 C37 119.7(6) . . ?
C34 C35 C30 122.6(6) . . ?
C34 C35 H35 118.7 . . ?
C30 C35 H35 118.7 . . ?
F4 C36 F6 104.6(9) . . ?
F4 C36 F5 113.4(8) . . ?
F6 C36 F5 103.1(7) . . ?
F4 C36 C32 112.8(6) . . ?
F6 C36 C32 110.9(6) . . ?
F5 C36 C32 111.4(7) . . ?
F8 C37 F7 107.8(6) . . ?
F8 C37 F9 107.6(8) . . ?
F7 C37 F9 105.6(7) . . ?
F8 C37 C34 112.8(6) . . ?
F7 C37 C34 112.0(8) . . ?
F9 C37 C34 110.6(5) . . ?
C43 C38 C39 116.0(5) . . ?
C43 C38 B1 123.6(5) . . ?
C39 C38 B1 120.3(5) . . ?
C40 C39 C38 122.3(7) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 121.0(7) . . ?
C39 C40 C44 117.4(9) . . ?
C41 C40 C44 121.6(8) . . ?
C40 C41 C42 118.6(6) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C41 C42 C43 120.1(7) . . ?
C41 C42 C45 121.0(7) . . ?
C43 C42 C45 118.9(7) . . ?
C38 C43 C42 121.9(6) . . ?
C38 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
F10 C44 F11B 134.7(14) . . ?
F10 C44 F11A 93.9(10) . . ?
F11B C44 F11A 72.5(11) . . ?
F10 C44 F12 92.8(10) . . ?
F11B C44 F12 75.4(11) . . ?
F11A C44 F12 140.6(13) . . ?
F10 C44 C40 113.4(12) . . ?
F11B C44 C40 111.8(12) . . ?
F11A C44 C40 102.8(10) . . ?
F12 C44 C40 109.8(11) . . ?
F15 C45 F13 106.4(6) . . ?
F15 C45 F14 106.1(7) . . ?
F13 C45 F14 106.3(8) . . ?
F15 C45 C42 111.3(7) . . ?
F13 C45 C42 112.5(7) . . ?
F14 C45 C42 113.8(6) . . ?
C51 C46 C47 116.8(5) . . ?
C51 C46 B1 118.9(5) . . ?
C47 C46 B1 123.8(5) . . ?
C48 C47 C46 121.5(6) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 120.2(6) . . ?
C47 C48 C52 120.5(7) . . ?
C49 C48 C52 119.2(6) . . ?
C50 C49 C48 119.0(6) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 120.1(6) . . ?
C49 C50 C53 122.6(6) . . ?
C51 C50 C53 117.1(6) . . ?
C46 C51 C50 122.3(6) . . ?
C46 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
F16 C52 F17 108.5(7) . . ?
F16 C52 F18 103.5(8) . . ?
F17 C52 F18 104.2(7) . . ?
F16 C52 C48 112.4(7) . . ?
F17 C52 C48 114.7(7) . . ?
F18 C52 C48 112.7(7) . . ?
F20 C53 F21 105.3(6) . . ?
F20 C53 F19 103.7(7) . . ?
F21 C53 F19 108.7(7) . . ?
F20 C53 C50 111.8(6) . . ?
F21 C53 C50 112.0(6) . . ?
F19 C53 C50 114.6(6) . . ?
C55 C54 C59 115.0(5) . . ?
C55 C54 B1 120.8(5) . . ?
C59 C54 B1 123.6(5) . . ?
C56 C55 C54 122.5(6) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C55 C56 C57 120.6(6) . . ?
C55 C56 C60 119.8(7) . . ?
C57 C56 C60 119.5(6) . . ?
C58 C57 C56 117.7(6) . . ?
C58 C57 H57 121.1 . . ?
C56 C57 H57 121.1 . . ?
C57 C58 C59 121.8(6) . . ?
C57 C58 C61 117.9(7) . . ?
C59 C58 C61 120.2(7) . . ?
C58 C59 C54 122.4(6) . . ?
C58 C59 H59 118.8 . . ?
C54 C59 H59 118.8 . . ?
F23 C60 F22 114.4(9) . . ?
F23 C60 F24 98.8(8) . . ?
F22 C60 F24 102.9(7) . . ?
F23 C60 C56 112.7(6) . . ?
F22 C60 C56 114.1(6) . . ?
F24 C60 C56 112.4(8) . . ?
F25 C61 F27 105.1(8) . . ?
F25 C61 F26 112.8(10) . . ?
F27 C61 F26 99.5(8) . . ?
F25 C61 C58 113.2(7) . . ?
F27 C61 C58 112.5(8) . . ?
F26 C61 C58 112.7(7) . . ?
C38 B1 C54 112.5(5) . . ?
C38 B1 C46 103.6(4) . . ?
C54 B1 C46 112.4(4) . . ?
C38 B1 C30 112.1(4) . . ?
C54 B1 C30 103.2(4) . . ?
C46 B1 C30 113.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N2 1.721(6) . ?
Mo1 N1 2.151(4) . ?
Mo1 O4 2.189(4) . ?
Mo1 O1 2.223(4) . ?
Mo1 P2 2.5575(18) . ?
Mo1 P1 2.5974(17) . ?
S1 O2 1.409(7) . ?
S1 O3 1.439(6) . ?
S1 O1 1.485(5) . ?
S1 C25 1.854(10) . ?
P1 C1 1.849(6) . ?
P1 C12 1.888(8) . ?
P1 C8 1.904(8) . ?
P2 C7 1.854(7) . ?
P2 C16 1.892(7) . ?
P2 C20 1.895(8) . ?
F1 C25 1.298(10) . ?
F2 C25 1.346(13) . ?
F3 C25 1.318(10) . ?
F4 C36 1.266(10) . ?
F5 C36 1.310(9) . ?
F6 C36 1.303(9) . ?
F7 C37 1.324(10) . ?
F8 C37 1.310(9) . ?
F9 C37 1.360(9) . ?
F10 C44 1.273(16) . ?
F11A C44 1.482(18) . ?
F11A F11B 1.640(19) . ?
F11B C44 1.28(2) . ?
F11B F12 1.73(2) . ?
F12 C44 1.532(19) . ?
F13 C45 1.341(9) . ?
F14 C45 1.349(12) . ?
F15 C45 1.340(10) . ?
F16 C52 1.308(10) . ?
F17 C52 1.325(10) . ?
F18 C52 1.362(12) . ?
F19 C53 1.347(10) . ?
F20 C53 1.312(10) . ?
F21 C53 1.336(8) . ?
F22 C60 1.314(9) . ?
F23 C60 1.267(10) . ?
F24 C60 1.343(12) . ?
F25 C61 1.278(10) . ?
F26 C61 1.313(12) . ?
F27 C61 1.309(11) . ?
O4 C29 1.461(11) . ?
O4 C26 1.461(11) . ?
N1 C6 1.347(8) . ?
N1 C2 1.376(9) . ?
N2 C24 1.445(11) . ?
C1 C2 1.488(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.402(8) . ?
C3 C4 1.364(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.523(14) . ?
C8 C11 1.532(15) . ?
C8 C9 1.544(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.543(11) . ?
C12 C14 1.543(12) . ?
C12 C15 1.550(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.518(11) . ?
C16 C19 1.546(10) . ?
C16 C18 1.563(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.533(13) . ?
C20 C22 1.538(16) . ?
C20 C23 1.545(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.462(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.46(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.443(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.394(8) . ?
C30 C31 1.410(8) . ?
C30 B1 1.648(7) . ?
C31 C32 1.388(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.399(10) . ?
C32 C36 1.535(9) . ?
C33 C34 1.399(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(8) . ?
C34 C37 1.503(9) . ?
C35 H35 0.9500 . ?
C38 C43 1.401(8) . ?
C38 C39 1.410(9) . ?
C38 B1 1.635(8) . ?
C39 C40 1.385(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(14) . ?
C40 C44 1.546(17) . ?
C41 C42 1.392(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.412(9) . ?
C42 C45 1.490(11) . ?
C43 H43 0.9500 . ?
C46 C51 1.385(8) . ?
C46 C47 1.403(8) . ?
C46 B1 1.646(8) . ?
C47 C48 1.396(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(11) . ?
C48 C52 1.486(10) . ?
C49 C50 1.373(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.404(8) . ?
C50 C53 1.491(10) . ?
C51 H51 0.9500 . ?
C54 C55 1.398(8) . ?
C54 C59 1.419(8) . ?
C54 B1 1.641(7) . ?
C55 C56 1.392(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.409(11) . ?
C56 C60 1.490(10) . ?
C57 C58 1.362(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(8) . ?
C58 C61 1.506(10) . ?
C59 H59 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C44 F11A F11B F12 -21.7(10) . . . . ?
F11A F11B F12 C44 21.8(10) . . . . ?
C12 P1 C1 C2 -77.8(5) . . . . ?
C8 P1 C1 C2 167.2(5) . . . . ?
Mo1 P1 C1 C2 45.4(5) . . . . ?
C6 N1 C2 C3 -2.9(8) . . . . ?
Mo1 N1 C2 C3 174.0(5) . . . . ?
C6 N1 C2 C1 176.6(6) . . . . ?
Mo1 N1 C2 C1 -6.5(7) . . . . ?
P1 C1 C2 N1 -33.7(7) . . . . ?
P1 C1 C2 C3 145.7(5) . . . . ?
N1 C2 C3 C4 5.7(9) . . . . ?
C1 C2 C3 C4 -173.8(6) . . . . ?
C2 C3 C4 C5 -3.8(10) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C2 N1 C6 C5 -1.7(8) . . . . ?
Mo1 N1 C6 C5 -178.6(4) . . . . ?
C2 N1 C6 C7 175.2(5) . . . . ?
Mo1 N1 C6 C7 -1.6(7) . . . . ?
C4 C5 C6 N1 3.6(9) . . . . ?
C4 C5 C6 C7 -173.3(6) . . . . ?
N1 C6 C7 P2 -33.5(7) . . . . ?
C5 C6 C7 P2 143.4(5) . . . . ?
C16 P2 C7 C6 -73.9(5) . . . . ?
C20 P2 C7 C6 171.7(5) . . . . ?
Mo1 P2 C7 C6 42.4(4) . . . . ?
C1 P1 C12 C13 -68.3(7) . . . . ?
C8 P1 C12 C13 42.2(7) . . . . ?
Mo1 P1 C12 C13 -166.8(5) . . . . ?
C1 P1 C12 C14 51.0(6) . . . . ?
C8 P1 C12 C14 161.4(5) . . . . ?
Mo1 P1 C12 C14 -47.5(6) . . . . ?
C1 P1 C12 C15 169.0(6) . . . . ?
C8 P1 C12 C15 -80.5(6) . . . . ?
Mo1 P1 C12 C15 70.5(6) . . . . ?
C7 P2 C16 C17 55.1(6) . . . . ?
C20 P2 C16 C17 164.8(6) . . . . ?
Mo1 P2 C16 C17 -44.5(6) . . . . ?
C7 P2 C16 C19 175.7(5) . . . . ?
C20 P2 C16 C19 -74.5(6) . . . . ?
Mo1 P2 C16 C19 76.1(5) . . . . ?
C7 P2 C16 C18 -63.5(6) . . . . ?
C20 P2 C16 C18 46.2(7) . . . . ?
Mo1 P2 C16 C18 -163.1(5) . . . . ?
C7 P2 C20 C21 154.8(8) . . . . ?
C16 P2 C20 C21 44.4(9) . . . . ?
Mo1 P2 C20 C21 -101.6(8) . . . . ?
C7 P2 C20 C22 29.7(7) . . . . ?
C16 P2 C20 C22 -80.6(7) . . . . ?
Mo1 P2 C20 C22 133.4(6) . . . . ?
C7 P2 C20 C23 -89.7(7) . . . . ?
C16 P2 C20 C23 160.0(7) . . . . ?
Mo1 P2 C20 C23 14.0(9) . . . . ?
O2 S1 C25 F1 -55.2(8) . . . . ?
O3 S1 C25 F1 -177.1(6) . . . . ?
O1 S1 C25 F1 63.8(7) . . . . ?
O2 S1 C25 F3 65.3(7) . . . . ?
O3 S1 C25 F3 -56.6(8) . . . . ?
O1 S1 C25 F3 -175.8(7) . . . . ?
O2 S1 C25 F2 -175.5(6) . . . . ?
O3 S1 C25 F2 62.6(7) . . . . ?
O1 S1 C25 F2 -56.6(7) . . . . ?
C29 O4 C26 C27 -4.9(14) . . . . ?
Mo1 O4 C26 C27 153.9(10) . . . . ?
O4 C26 C27 C28 20.9(17) . . . . ?
C26 C27 C28 C29 -30.0(19) . . . . ?
C27 C28 C29 O4 26.9(17) . . . . ?
C26 O4 C29 C28 -13.4(14) . . . . ?
Mo1 O4 C29 C28 -171.4(10) . . . . ?
C35 C30 C31 C32 -0.2(8) . . . . ?
B1 C30 C31 C32 -172.5(5) . . . . ?
C30 C31 C32 C33 -0.2(9) . . . . ?
C30 C31 C32 C36 175.4(5) . . . . ?
C31 C32 C33 C34 0.4(9) . . . . ?
C36 C32 C33 C34 -175.3(5) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C32 C33 C34 C37 178.6(6) . . . . ?
C33 C34 C35 C30 -0.3(9) . . . . ?
C37 C34 C35 C30 -179.0(6) . . . . ?
C31 C30 C35 C34 0.5(8) . . . . ?
B1 C30 C35 C34 172.4(5) . . . . ?
C31 C32 C36 F4 28.7(11) . . . . ?
C33 C32 C36 F4 -155.5(9) . . . . ?
C31 C32 C36 F6 -88.1(8) . . . . ?
C33 C32 C36 F6 87.6(8) . . . . ?
C31 C32 C36 F5 157.6(7) . . . . ?
C33 C32 C36 F5 -26.6(9) . . . . ?
C35 C34 C37 F8 -36.4(9) . . . . ?
C33 C34 C37 F8 144.9(7) . . . . ?
C35 C34 C37 F7 -158.3(6) . . . . ?
C33 C34 C37 F7 23.0(8) . . . . ?
C35 C34 C37 F9 84.2(8) . . . . ?
C33 C34 C37 F9 -94.6(9) . . . . ?
C43 C38 C39 C40 -0.9(10) . . . . ?
B1 C38 C39 C40 175.7(7) . . . . ?
C38 C39 C40 C41 1.1(14) . . . . ?
C38 C39 C40 C44 -178.5(9) . . . . ?
C39 C40 C41 C42 -1.5(15) . . . . ?
C44 C40 C41 C42 178.1(10) . . . . ?
C40 C41 C42 C43 1.8(13) . . . . ?
C40 C41 C42 C45 -177.4(9) . . . . ?
C39 C38 C43 C42 1.2(9) . . . . ?
B1 C38 C43 C42 -175.2(6) . . . . ?
C41 C42 C43 C38 -1.7(11) . . . . ?
C45 C42 C43 C38 177.5(6) . . . . ?
F11A F11B C44 F10 -77.8(18) . . . . ?
F12 F11B C44 F10 79.1(18) . . . . ?
F12 F11B C44 F11A 156.9(10) . . . . ?
F11A F11B C44 F12 -156.9(10) . . . . ?
F11A F11B C44 C40 97.2(12) . . . . ?
F12 F11B C44 C40 -105.9(12) . . . . ?
F11B F11A C44 F10 135.9(14) . . . . ?
F11B F11A C44 F12 36.7(17) . . . . ?
F11B F11A C44 C40 -109.1(13) . . . . ?
F11B F12 C44 F10 -135.6(14) . . . . ?
F11B F12 C44 F11A -36.1(17) . . . . ?
F11B F12 C44 C40 108.2(13) . . . . ?
C39 C40 C44 F10 -47.5(15) . . . . ?
C41 C40 C44 F10 132.9(11) . . . . ?
C39 C40 C44 F11B 136.4(12) . . . . ?
C41 C40 C44 F11B -43.2(17) . . . . ?
C39 C40 C44 F11A -147.6(10) . . . . ?
C41 C40 C44 F11A 32.8(15) . . . . ?
C39 C40 C44 F12 54.7(14) . . . . ?
C41 C40 C44 F12 -124.9(12) . . . . ?
C41 C42 C45 F15 97.3(9) . . . . ?
C43 C42 C45 F15 -82.0(9) . . . . ?
C41 C42 C45 F13 -21.9(12) . . . . ?
C43 C42 C45 F13 158.8(7) . . . . ?
C41 C42 C45 F14 -142.8(8) . . . . ?
C43 C42 C45 F14 37.9(10) . . . . ?
C51 C46 C47 C48 -1.9(8) . . . . ?
B1 C46 C47 C48 -173.8(5) . . . . ?
C46 C47 C48 C49 1.6(10) . . . . ?
C46 C47 C48 C52 177.2(6) . . . . ?
C47 C48 C49 C50 -2.4(10) . . . . ?
C52 C48 C49 C50 -178.0(7) . . . . ?
C48 C49 C50 C51 3.5(10) . . . . ?
C48 C49 C50 C53 177.8(7) . . . . ?
C47 C46 C51 C50 3.1(9) . . . . ?
B1 C46 C51 C50 175.3(5) . . . . ?
C49 C50 C51 C46 -4.0(10) . . . . ?
C53 C50 C51 C46 -178.6(6) . . . . ?
C47 C48 C52 F16 -86.5(10) . . . . ?
C49 C48 C52 F16 89.1(10) . . . . ?
C47 C48 C52 F17 149.0(8) . . . . ?
C49 C48 C52 F17 -35.4(11) . . . . ?
C47 C48 C52 F18 30.0(10) . . . . ?
C49 C48 C52 F18 -154.4(7) . . . . ?
C49 C50 C53 F20 130.6(7) . . . . ?
C51 C50 C53 F20 -54.8(9) . . . . ?
C49 C50 C53 F21 12.7(11) . . . . ?
C51 C50 C53 F21 -172.8(7) . . . . ?
C49 C50 C53 F19 -111.7(8) . . . . ?
C51 C50 C53 F19 62.8(9) . . . . ?
C59 C54 C55 C56 -0.1(9) . . . . ?
B1 C54 C55 C56 -171.3(5) . . . . ?
C54 C55 C56 C57 -0.6(10) . . . . ?
C54 C55 C56 C60 175.7(6) . . . . ?
C55 C56 C57 C58 0.1(9) . . . . ?
C60 C56 C57 C58 -176.2(6) . . . . ?
C56 C57 C58 C59 1.0(9) . . . . ?
C56 C57 C58 C61 179.0(6) . . . . ?
C57 C58 C59 C54 -1.7(9) . . . . ?
C61 C58 C59 C54 -179.6(6) . . . . ?
C55 C54 C59 C58 1.2(8) . . . . ?
B1 C54 C59 C58 172.2(5) . . . . ?
C55 C56 C60 F23 39.2(11) . . . . ?
C57 C56 C60 F23 -144.6(8) . . . . ?
C55 C56 C60 F22 -93.6(9) . . . . ?
C57 C56 C60 F22 82.7(10) . . . . ?
C55 C56 C60 F24 149.8(8) . . . . ?
C57 C56 C60 F24 -33.9(10) . . . . ?
C57 C58 C61 F25 -77.2(12) . . . . ?
C59 C58 C61 F25 100.7(11) . . . . ?
C57 C58 C61 F27 41.7(10) . . . . ?
C59 C58 C61 F27 -140.3(8) . . . . ?
C57 C58 C61 F26 153.3(8) . . . . ?
C59 C58 C61 F26 -28.8(11) . . . . ?
C43 C38 B1 C54 -26.1(7) . . . . ?
C39 C38 B1 C54 157.5(5) . . . . ?
C43 C38 B1 C46 95.5(6) . . . . ?
C39 C38 B1 C46 -80.8(6) . . . . ?
C43 C38 B1 C30 -141.9(5) . . . . ?
C39 C38 B1 C30 41.8(7) . . . . ?
C55 C54 B1 C38 -45.9(7) . . . . ?
C59 C54 B1 C38 143.7(5) . . . . ?
C55 C54 B1 C46 -162.3(5) . . . . ?
C59 C54 B1 C46 27.2(7) . . . . ?
C55 C54 B1 C30 75.1(6) . . . . ?
C59 C54 B1 C30 -95.3(6) . . . . ?
C51 C46 B1 C38 -76.2(6) . . . . ?
C47 C46 B1 C38 95.5(6) . . . . ?
C51 C46 B1 C54 45.5(7) . . . . ?
C47 C46 B1 C54 -142.9(5) . . . . ?
C51 C46 B1 C30 162.0(5) . . . . ?
C47 C46 B1 C30 -26.3(7) . . . . ?
C35 C30 B1 C38 27.1(7) . . . . ?
C31 C30 B1 C38 -161.1(5) . . . . ?
C35 C30 B1 C54 -94.1(6) . . . . ?
C31 C30 B1 C54 77.6(6) . . . . ?
C35 C30 B1 C46 144.0(5) . . . . ?
C31 C30 B1 C46 -44.2(6) . . . . ?
