#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101689.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_4101689
loop_
_publ_author_name
'Marinescu, Smaranda C.'
'Schrock, Richard R.'
'Li, Bo'
'Hoveyda, Amir H.'
_publ_section_title
;
 Inversion of configuration at the metal in diastereomeric imido
 alkylidene monoaryloxide monopyrrolide complexes of molybdenum.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              58
_journal_page_last               59
_journal_paper_doi               10.1021/ja808308e
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety
;
[Mo (C26H33Br2SiO2) (C12H17N) (C6H8N) (C10H12) (PC3H9)] 0.5(C5H12) 0.25(PC3H9)
;
_chemical_formula_sum            'C60.25 H87.25 Br2 Mo N2 O2 P1.25 Si'
_chemical_formula_weight         1194.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8412(15)
_cell_length_b                   18.736(3)
_cell_length_c                   29.809(4)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.28
_cell_volume                     6054.8(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            96274
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  0.8807
_exptl_absorpt_correction_T_min  0.8540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2494
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         11897
_refine_ls_number_restraints     899
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+5.9112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                10985
_reflns_number_total             11897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808308e_si_002.cif
_cod_data_source_block           (R)-2(PMe3)0.5(C5H12)0.25(PC3H9)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' according to the built-in
table from CIF Core dictionary named 'cif_core.dic' version 2.4.1
from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6054.7(15)
_cod_database_code               4101689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.13793(3) 0.093019(16) 0.747109(10) 0.02581(9) Uani 1 1 d U . .
O1 O 0.1003(3) 0.13475(15) 0.80828(9) 0.0336(7) Uani 1 1 d U . .
C1 C 0.0463(4) 0.1868(2) 0.83177(13) 0.0299(8) Uani 1 1 d DU A .
C2 C -0.0602(4) 0.2212(2) 0.81804(13) 0.0326(9) Uani 1 1 d DU . .
Br1 Br -0.13277(9) 0.19239(5) 0.76282(2) 0.0476(2) Uani 0.90 1 d PDU A 1
Br1X Br -0.1770(8) 0.1814(4) 0.7751(2) 0.052(2) Uani 0.10 1 d PDU A 2
C3 C -0.1139(4) 0.2765(2) 0.84159(14) 0.0338(9) Uani 1 1 d DU A .
H3A H -0.1858 0.2990 0.8301 0.041 Uiso 1 1 calc R . .
C4 C -0.0630(4) 0.2995(2) 0.88231(14) 0.0337(9) Uani 1 1 d U . .
C5 C -0.1233(5) 0.3613(3) 0.90706(15) 0.0443(11) Uani 1 1 d DU A .
H5A H -0.0972 0.4067 0.8930 0.053 Uiso 1 1 calc R B 1
H5B H -0.2139 0.3574 0.9039 0.053 Uiso 1 1 calc R B 1
C6 C -0.0905(11) 0.3629(6) 0.9563(3) 0.045(3) Uani 0.50 1 d PDU A 1
H6A H -0.1277 0.3216 0.9720 0.054 Uiso 0.50 1 calc PR A 1
H6B H -0.1215 0.4073 0.9704 0.054 Uiso 0.50 1 calc PR A 1
C7 C 0.0507(10) 0.3597(5) 0.9593(3) 0.045(2) Uani 0.50 1 d PDU A 1
H7A H 0.0772 0.3682 0.9907 0.054 Uiso 0.50 1 calc PR A 1
H7B H 0.0873 0.3973 0.9402 0.054 Uiso 0.50 1 calc PR A 1
C6X C -0.0477(15) 0.3836(7) 0.9469(4) 0.061(4) Uani 0.50 1 d PDU A 2
H6X1 H 0.0144 0.4185 0.9363 0.074 Uiso 0.50 1 calc PR A 2
H6X2 H -0.1031 0.4094 0.9678 0.074 Uiso 0.50 1 calc PR A 2
C7X C 0.0173(12) 0.3293(8) 0.9728(4) 0.062(3) Uani 0.50 1 d PDU A 2
H7XA H -0.0435 0.2985 0.9882 0.074 Uiso 0.50 1 calc PR A 2
H7XB H 0.0688 0.3527 0.9959 0.074 Uiso 0.50 1 calc PR A 2
C8 C 0.0967(5) 0.2847(3) 0.94348(15) 0.0459(12) Uani 1 1 d DU . .
H8A H 0.1878 0.2853 0.9411 0.055 Uiso 1 1 calc R A 1
H8B H 0.0737 0.2484 0.9661 0.055 Uiso 1 1 calc R A 1
C9 C 0.0418(4) 0.2644(2) 0.89847(14) 0.0316(9) Uani 1 1 d U A .
C10 C 0.0963(4) 0.2093(2) 0.87330(13) 0.0301(8) Uani 1 1 d U . .
C11 C 0.2120(5) 0.1750(3) 0.88963(14) 0.0418(10) Uani 1 1 d U A .
C12 C 0.2175(11) 0.1111(9) 0.9077(7) 0.0516(18) Uani 0.60 1 d PDU A 1
O2 O 0.1104(10) 0.0735(8) 0.9156(4) 0.052(3) Uani 0.60 1 d PDU A 1
Si1 Si 0.0434(2) 0.04649(13) 0.96310(7) 0.0438(5) Uani 0.60 1 d PDU A 1
C21 C 0.1182(9) 0.0863(7) 1.0131(3) 0.050(2) Uani 0.60 1 d PDU A 1
H21A H 0.2044 0.0708 1.0145 0.075 Uiso 0.60 1 calc PR A 1
H21B H 0.0748 0.0707 1.0402 0.075 Uiso 0.60 1 calc PR A 1
H21C H 0.1148 0.1385 1.0109 0.075 Uiso 0.60 1 calc PR A 1
C22 C 0.0426(12) -0.0526(5) 0.9632(3) 0.062(3) Uani 0.60 1 d PDU A 1
H22A H 0.1275 -0.0703 0.9651 0.093 Uiso 0.60 1 calc PR A 1
H22B H 0.0045 -0.0700 0.9354 0.093 Uiso 0.60 1 calc PR A 1
H22C H -0.0047 -0.0699 0.9890 0.093 Uiso 0.60 1 calc PR A 1
C23 C -0.1204(9) 0.0752(4) 0.9591(3) 0.0467(18) Uani 0.60 1 d PDU A 1
C24 C -0.1384(13) 0.1536(6) 0.9684(3) 0.044(2) Uani 0.60 1 d PDU A 1
H24A H -0.2261 0.1655 0.9660 0.067 Uiso 0.60 1 calc PR A 1
H24B H -0.0914 0.1817 0.9466 0.067 Uiso 0.60 1 calc PR A 1
H24C H -0.1093 0.1646 0.9988 0.067 Uiso 0.60 1 calc PR A 1
C25 C -0.1996(11) 0.0316(6) 0.9955(4) 0.071(2) Uani 0.60 1 d PDU A 1
H25A H -0.2863 0.0462 0.9937 0.106 Uiso 0.60 1 calc PR A 1
H25B H -0.1679 0.0417 1.0256 0.106 Uiso 0.60 1 calc PR A 1
H25C H -0.1931 -0.0196 0.9894 0.106 Uiso 0.60 1 calc PR A 1
C26 C -0.1734(8) 0.0594(5) 0.9126(3) 0.056(2) Uani 0.60 1 d PDU A 1
H26A H -0.2598 0.0748 0.9115 0.084 Uiso 0.60 1 calc PR A 1
H26B H -0.1686 0.0080 0.9067 0.084 Uiso 0.60 1 calc PR A 1
H26C H -0.1259 0.0852 0.8899 0.084 Uiso 0.60 1 calc PR A 1
C13 C 0.3320(11) 0.0842(7) 0.9204(7) 0.065(2) Uani 0.60 1 d PDU A 1
Br2 Br 0.35120(14) -0.00896(5) 0.94636(3) 0.0562(3) Uani 0.60 1 d PDU A 1
C14 C 0.4435(9) 0.1197(7) 0.9149(8) 0.070(2) Uani 0.60 1 d PDU A 1
H14 H 0.5211 0.0987 0.9218 0.084 Uiso 0.60 1 calc PR A 1
C12X C 0.1909(15) 0.1046(14) 0.9130(12) 0.0516(18) Uani 0.40 1 d PDU A 2
O2X O 0.0717(15) 0.0777(14) 0.9149(6) 0.052(4) Uani 0.40 1 d PDU A 2
Si1X Si -0.0337(4) 0.07609(18) 0.95611(10) 0.0415(8) Uani 0.40 1 d PDU A 2
C21X C -0.1460(18) 0.1502(10) 0.9473(6) 0.060(5) Uani 0.40 1 d PDU A 2
H21D H -0.1913 0.1421 0.9193 0.090 Uiso 0.40 1 calc PR A 2
H21E H -0.1015 0.1956 0.9455 0.090 Uiso 0.40 1 calc PR A 2
H21F H -0.2041 0.1517 0.9725 0.090 Uiso 0.40 1 calc PR A 2
C22X C 0.0525(17) 0.0866(11) 1.0088(5) 0.068(4) Uani 0.40 1 d PDU A 2
H22D H 0.0987 0.1316 1.0081 0.102 Uiso 0.40 1 calc PR A 2
H22E H 0.1100 0.0467 1.0124 0.102 Uiso 0.40 1 calc PR A 2
H22F H -0.0054 0.0873 1.0341 0.102 Uiso 0.40 1 calc PR A 2
C23X C -0.1227(12) -0.0090(6) 0.9554(4) 0.059(3) Uani 0.40 1 d PDU A 2
C24X C -0.2099(12) -0.0112(7) 0.9158(5) 0.062(3) Uani 0.40 1 d PDU A 2
H24D H -0.2559 -0.0563 0.9162 0.093 Uiso 0.40 1 calc PR A 2
H24E H -0.1626 -0.0077 0.8879 0.093 Uiso 0.40 1 calc PR A 2
H24F H -0.2678 0.0288 0.9177 0.093 Uiso 0.40 1 calc PR A 2
C25X C -0.2055(16) -0.0119(9) 0.9992(5) 0.071(2) Uani 0.40 1 d PDU A 2
H25D H -0.2545 -0.0559 0.9991 0.106 Uiso 0.40 1 calc PR A 2
H25E H -0.2607 0.0295 0.9998 0.106 Uiso 0.40 1 calc PR A 2
H25F H -0.1523 -0.0112 1.0258 0.106 Uiso 0.40 1 calc PR A 2
C26X C -0.0465(16) -0.0765(8) 0.9545(6) 0.071(4) Uani 0.40 1 d PDU A 2
H26D H -0.1014 -0.1180 0.9536 0.106 Uiso 0.40 1 calc PR A 2
H26E H 0.0048 -0.0788 0.9816 0.106 Uiso 0.40 1 calc PR A 2
H26F H 0.0066 -0.0764 0.9279 0.106 Uiso 0.40 1 calc PR A 2
C13X C 0.3046(17) 0.0676(8) 0.9267(12) 0.065(2) Uani 0.40 1 d PDU A 2
Br2X Br 0.2646(2) -0.03027(13) 0.94618(5) 0.0773(6) Uani 0.40 1 d PDU A 2
C14X C 0.4067(14) 0.1147(11) 0.9184(14) 0.070(2) Uani 0.40 1 d PDU A 2
H14X H 0.4813 0.0934 0.9283 0.084 Uiso 0.40 1 calc PR A 2
C15 C 0.4316(6) 0.1858(4) 0.8992(2) 0.0741(16) Uani 1 1 d DU . .
C16 C 0.5548(6) 0.2317(5) 0.9006(3) 0.092(2) Uani 1 1 d U A .
H16A H 0.5724 0.2457 0.9319 0.110 Uiso 1 1 calc R . .
H16B H 0.6244 0.2022 0.8897 0.110 Uiso 1 1 calc R . .
C17 C 0.5451(7) 0.2945(5) 0.8734(3) 0.097(2) Uani 1 1 d DU . .
H17A H 0.5607 0.2804 0.8419 0.116 Uiso 1 1 calc R A .
H17B H 0.6122 0.3273 0.8823 0.116 Uiso 1 1 calc R . .
C18 C 0.4316(6) 0.3338(5) 0.8745(4) 0.112(3) Uani 1 1 d DU A .
H18A H 0.4364 0.3741 0.8531 0.134 Uiso 1 1 calc R . .
H18B H 0.4191 0.3538 0.9049 0.134 Uiso 1 1 calc R . .
C19 C 0.3243(5) 0.2870(3) 0.8625(2) 0.0582(14) Uani 1 1 d DU . .
H19A H 0.3235 0.2805 0.8296 0.070 Uiso 1 1 calc R A .
H19B H 0.2473 0.3121 0.8709 0.070 Uiso 1 1 calc R . .
C20 C 0.3239(5) 0.2147(4) 0.88431(18) 0.0567(13) Uani 1 1 d DU A .
N1 N 0.1142(3) 0.06991(17) 0.69086(11) 0.0295(7) Uani 1 1 d U . .
C27 C 0.0889(4) 0.0669(2) 0.64520(14) 0.0306(8) Uani 1 1 d U . .
C28 C -0.0322(4) 0.0548(3) 0.62982(15) 0.0403(10) Uani 1 1 d U . .
C29 C -0.0524(5) 0.0565(3) 0.58350(18) 0.0574(14) Uani 1 1 d U . .
H29A H -0.1333 0.0489 0.5722 0.069 Uiso 1 1 calc R . .
C30 C 0.0431(6) 0.0691(4) 0.55386(17) 0.0646(17) Uani 1 1 d U . .
H30A H 0.0272 0.0706 0.5225 0.078 Uiso 1 1 calc R . .
C31 C 0.1590(5) 0.0794(3) 0.56926(16) 0.0509(12) Uani 1 1 d U . .
H31A H 0.2235 0.0869 0.5482 0.061 Uiso 1 1 calc R . .
C32 C 0.1874(4) 0.0794(2) 0.61456(15) 0.0375(9) Uani 1 1 d U . .
C33 C -0.1382(4) 0.0417(3) 0.66140(15) 0.0423(10) Uani 1 1 d U . .
H33A H -0.1040 0.0399 0.6925 0.051 Uiso 1 1 calc R . .
C34 C -0.2011(5) -0.0305(3) 0.65213(19) 0.0547(14) Uani 1 1 d U . .
H34A H -0.1395 -0.0687 0.6536 0.082 Uiso 1 1 calc R . .
H34B H -0.2386 -0.0296 0.6222 0.082 Uiso 1 1 calc R . .
H34C H -0.2651 -0.0390 0.6747 0.082 Uiso 1 1 calc R . .
C35 C -0.2333(4) 0.1025(3) 0.65976(18) 0.0524(13) Uani 1 1 d U . .
H35A H -0.1921 0.1480 0.6659 0.079 Uiso 1 1 calc R . .
H35B H -0.2973 0.0941 0.6824 0.079 Uiso 1 1 calc R . .
H35C H -0.2711 0.1042 0.6299 0.079 Uiso 1 1 calc R . .
C36 C 0.3199(4) 0.0936(3) 0.62966(15) 0.0444(11) Uani 1 1 d U . .
H36A H 0.3237 0.0851 0.6627 0.053 Uiso 1 1 calc R . .
C37 C 0.4113(5) 0.0425(3) 0.60725(17) 0.0508(13) Uani 1 1 d U . .
H37A H 0.3852 -0.0069 0.6125 0.076 Uiso 1 1 calc R . .
H37B H 0.4937 0.0498 0.6200 0.076 Uiso 1 1 calc R . .
H37C H 0.4136 0.0518 0.5749 0.076 Uiso 1 1 calc R . .
C38 C 0.3612(7) 0.1698(3) 0.6212(2) 0.0670(17) Uani 1 1 d U . .
H38A H 0.3032 0.2029 0.6355 0.101 Uiso 1 1 calc R . .
H38B H 0.3634 0.1789 0.5889 0.101 Uiso 1 1 calc R . .
H38C H 0.4438 0.1769 0.6339 0.101 Uiso 1 1 calc R . .
N2 N 0.2139(3) 0.19538(19) 0.72964(12) 0.0369(8) Uani 1 1 d U . .
C39 C 0.1618(5) 0.2465(2) 0.70168(16) 0.0445(11) Uani 1 1 d U . .
C40 C 0.2369(6) 0.3055(3) 0.70062(19) 0.0542(13) Uani 1 1 d U . .
H40A H 0.2222 0.3483 0.6844 0.065 Uiso 1 1 calc R . .
C41 C 0.3386(5) 0.2910(3) 0.7278(2) 0.0560(14) Uani 1 1 d U . .
H41A H 0.4058 0.3224 0.7333 0.067 Uiso 1 1 calc R . .
C42 C 0.3247(4) 0.2239(2) 0.74513(17) 0.0457(11) Uani 1 1 d U . .
C43 C 0.0487(6) 0.2371(3) 0.6742(2) 0.0611(15) Uani 1 1 d U . .
H43A H -0.0110 0.2744 0.6818 0.092 Uiso 1 1 calc R . .
H43B H 0.0126 0.1902 0.6804 0.092 Uiso 1 1 calc R . .
H43C H 0.0699 0.2404 0.6423 0.092 Uiso 1 1 calc R . .
C44 C 0.4150(5) 0.1825(3) 0.7718(2) 0.0569(14) Uani 1 1 d U . .
H44A H 0.4858 0.2129 0.7791 0.085 Uiso 1 1 calc R . .
H44B H 0.4430 0.1413 0.7543 0.085 Uiso 1 1 calc R . .
H44C H 0.3760 0.1660 0.7996 0.085 Uiso 1 1 calc R . .
C45 C 0.2747(4) 0.0331(2) 0.76116(14) 0.0325(9) Uani 1 1 d U . .
H45A H 0.3029 0.0463 0.7902 0.039 Uiso 1 1 calc R . .
C46 C 0.3570(4) -0.0273(2) 0.74487(15) 0.0395(9) Uani 1 1 d U . .
C47 C 0.4875(4) 0.0028(3) 0.73279(19) 0.0505(12) Uani 1 1 d U . .
H47A H 0.4798 0.0375 0.7084 0.076 Uiso 1 1 calc R . .
H47B H 0.5411 -0.0365 0.7233 0.076 Uiso 1 1 calc R . .
H47C H 0.5232 0.0261 0.7592 0.076 Uiso 1 1 calc R . .
C48 C 0.3054(4) -0.0616(3) 0.70221(16) 0.0412(10) Uani 1 1 d U . .
H48A H 0.2233 -0.0812 0.7084 0.062 Uiso 1 1 calc R . .
H48B H 0.3605 -0.1001 0.6925 0.062 Uiso 1 1 calc R . .
H48C H 0.2994 -0.0256 0.6785 0.062 Uiso 1 1 calc R . .
C49 C 0.3726(4) -0.0811(3) 0.78269(16) 0.0442(10) Uani 1 1 d U . .
C50 C 0.3309(4) -0.1515(3) 0.7795(2) 0.0554(13) Uani 1 1 d U . .
H50A H 0.2893 -0.1668 0.7531 0.066 Uiso 1 1 calc R . .
C51 C 0.3495(6) -0.1994(4) 0.8144(3) 0.0722(17) Uani 1 1 d U . .
H51A H 0.3193 -0.2469 0.8119 0.087 Uiso 1 1 calc R . .
C52 C 0.4102(7) -0.1792(5) 0.8518(3) 0.084(2) Uani 1 1 d U . .
H52A H 0.4229 -0.2125 0.8753 0.101 Uiso 1 1 calc R . .
C53 C 0.4539(7) -0.1103(4) 0.8560(2) 0.0792(19) Uani 1 1 d U . .
H53A H 0.4977 -0.0964 0.8822 0.095 Uiso 1 1 calc R . .
C54 C 0.4334(5) -0.0616(4) 0.82181(19) 0.0618(15) Uani 1 1 d U . .
H54A H 0.4616 -0.0139 0.8252 0.074 Uiso 1 1 calc R . .
P1 P 0.00385(9) -0.00903(5) 0.77782(4) 0.0294(2) Uani 1 1 d U . .
C55 C 0.0581(4) -0.0406(2) 0.83159(15) 0.0379(10) Uani 1 1 d U . .
H55A H 0.0046 -0.0793 0.8421 0.057 Uiso 1 1 calc R . .
H55B H 0.0563 -0.0013 0.8533 0.057 Uiso 1 1 calc R . .
H55C H 0.1428 -0.0583 0.8285 0.057 Uiso 1 1 calc R . .
C56 C -0.0028(4) -0.0903(2) 0.74435(16) 0.0397(10) Uani 1 1 d U . .
H56A H -0.0562 -0.1252 0.7592 0.060 Uiso 1 1 calc R . .
H56B H 0.0804 -0.1101 0.7412 0.060 Uiso 1 1 calc R . .
H56C H -0.0362 -0.0792 0.7146 0.060 Uiso 1 1 calc R . .
C57 C -0.1593(4) 0.0106(2) 0.78906(17) 0.0393(10) Uani 1 1 d U . .
H57A H -0.2000 -0.0324 0.8006 0.059 Uiso 1 1 calc R . .
H57B H -0.1997 0.0257 0.7612 0.059 Uiso 1 1 calc R . .
H57C H -0.1652 0.0489 0.8114 0.059 Uiso 1 1 calc R . .
C58 C 0.6462(11) 0.7337(6) 0.0750(3) 0.051(2) Uiso 0.50 1 d PDU C 1
H58A H 0.6750 0.7024 0.0992 0.077 Uiso 0.50 1 calc PR C 1
H58B H 0.5651 0.7176 0.0647 0.077 Uiso 0.50 1 calc PR C 1
H58C H 0.6400 0.7828 0.0861 0.077 Uiso 0.50 1 calc PR C 1
C59 C 0.7418(9) 0.7308(5) 0.0343(3) 0.043(2) Uiso 0.50 1 d PDU C 1
H59A H 0.8243 0.7470 0.0443 0.051 Uiso 0.50 1 calc PR C 1
H59B H 0.7492 0.6814 0.0228 0.051 Uiso 0.50 1 calc PR C 1
C60 C 0.6934(16) 0.7794(9) -0.0019(5) 0.091(4) Uiso 0.50 1 d PDU C 1
H60A H 0.6216 0.7570 -0.0169 0.109 Uiso 0.50 1 calc PR C 1
H60B H 0.6664 0.8252 0.0113 0.109 Uiso 0.50 1 calc PR C 1
C61 C 0.7905(17) 0.7920(10) -0.0344(6) 0.108(6) Uiso 0.50 1 d PDU C 1
H61A H 0.8183 0.7456 -0.0466 0.129 Uiso 0.50 1 calc PR C 1
H61B H 0.8616 0.8143 -0.0190 0.129 Uiso 0.50 1 calc PR C 1
C62 C 0.7492(6) 0.8405(4) -0.0735(2) 0.088(4) Uiso 0.50 1 d PDU C 1
H62A H 0.8185 0.8480 -0.0941 0.132 Uiso 0.50 1 calc PR C 1
H62B H 0.7217 0.8866 -0.0617 0.132 Uiso 0.50 1 calc PR C 1
H62C H 0.6810 0.8177 -0.0897 0.132 Uiso 0.50 1 calc PR C 1
P2 P 0.6837(6) 0.7204(4) 0.0126(2) 0.049(2) Uiso 0.15 1 d PRDU C 21
C63 C 0.8510(6) 0.7310(4) 0.0211(2) 0.09(3) Uiso 0.15 1 d PRDU C 21
H63A H 0.8953 0.7112 -0.0047 0.142 Uiso 0.15 1 calc PR C 21
H63B H 0.8759 0.7057 0.0485 0.142 Uiso 0.15 1 calc PR C 21
H63C H 0.8709 0.7818 0.0242 0.142 Uiso 0.15 1 calc PR C 21
C64 C 0.6322(6) 0.8013(4) -0.0204(2) 0.09(3) Uiso 0.15 1 d PRDU C 21
H64A H 0.5433 0.7984 -0.0259 0.134 Uiso 0.15 1 calc PR C 21
H64B H 0.6762 0.8028 -0.0491 0.134 Uiso 0.15 1 calc PR C 21
H64C H 0.6506 0.8447 -0.0032 0.134 Uiso 0.15 1 calc PR C 21
C65 C 0.6118(6) 0.7606(4) 0.0643(2) 0.10(3) Uiso 0.15 1 d PRDU C 21
H65A H 0.5218 0.7570 0.0623 0.145 Uiso 0.15 1 calc PR C 21
H65B H 0.6356 0.8109 0.0667 0.145 Uiso 0.15 1 calc PR C 21
H65C H 0.6406 0.7348 0.0910 0.145 Uiso 0.15 1 calc PR C 21
P2X P 0.7459(6) 0.7917(4) 0.0360(2) 0.053(3) Uiso 0.10 1 d PRDU C 22
C63X C 0.8510(6) 0.7310(4) 0.0211(2) 0.09(4) Uiso 0.10 1 d PRDU C 22
H63D H 0.9198 0.7548 0.0059 0.137 Uiso 0.10 1 calc PR C 22
H63E H 0.8134 0.6962 0.0008 0.137 Uiso 0.10 1 calc PR C 22
H63F H 0.8816 0.7065 0.0480 0.137 Uiso 0.10 1 calc PR C 22
C64X C 0.6322(6) 0.8013(4) -0.0204(2) 0.09(5) Uiso 0.10 1 d PRDU C 22
H64D H 0.5673 0.8364 -0.0143 0.134 Uiso 0.10 1 calc PR C 22
H64E H 0.5946 0.7550 -0.0271 0.134 Uiso 0.10 1 calc PR C 22
H64F H 0.6815 0.8171 -0.0461 0.134 Uiso 0.10 1 calc PR C 22
C65X C 0.6118(6) 0.7606(4) 0.0643(2) 0.09(4) Uiso 0.10 1 d PRDU C 22
H65D H 0.5578 0.8011 0.0712 0.130 Uiso 0.10 1 calc PR C 22
H65E H 0.6360 0.7370 0.0923 0.130 Uiso 0.10 1 calc PR C 22
H65F H 0.5678 0.7266 0.0452 0.130 Uiso 0.10 1 calc PR C 22
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 C45 100.31(17) . . ?
N1 Mo1 O1 158.12(14) . . ?
C45 Mo1 O1 100.75(15) . . ?
N1 Mo1 N2 92.57(14) . . ?
C45 Mo1 N2 106.29(15) . . ?
O1 Mo1 N2 87.19(12) . . ?
N1 Mo1 P1 94.25(11) . . ?
C45 Mo1 P1 85.61(12) . . ?
O1 Mo1 P1 81.52(8) . . ?
N2 Mo1 P1 165.00(10) . . ?
C1 O1 Mo1 147.4(3) . . ?
O1 C1 C2 123.4(4) . . ?
O1 C1 C10 120.6(4) . . ?
C2 C1 C10 116.0(4) . . ?
C3 C2 C1 123.4(4) . . ?
C3 C2 Br1 118.6(3) . . ?
C1 C2 Br1 117.9(3) . . ?
C3 C2 Br1X 110.3(4) . . ?
C1 C2 Br1X 123.9(4) . . ?
Br1 C2 Br1X 19.0(2) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C9 C4 C3 118.2(4) . . ?
C9 C4 C5 122.7(4) . . ?
C3 C4 C5 119.0(4) . . ?
C6X C5 C6 25.6(6) . . ?
C6X C5 C4 111.2(7) . . ?
C6 C5 C4 112.7(6) . . ?
C6X C5 H5A 86.5 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6X C5 H5B 129.5 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 106.9(8) . . ?
C5 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C6 C7 C8 109.6(8) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7X C6X C5 119.1(10) . . ?
C7X C6X H6X1 107.5 . . ?
C5 C6X H6X1 107.5 . . ?
C7X C6X H6X2 107.5 . . ?
C5 C6X H6X2 107.5 . . ?
H6X1 C6X H6X2 107.0 . . ?
C6X C7X C8 111.3(10) . . ?
C6X C7X H7XA 109.4 . . ?
C8 C7X H7XA 109.4 . . ?
C6X C7X H7XB 109.4 . . ?
C8 C7X H7XB 109.4 . . ?
H7XA C7X H7XB 108.0 . . ?
C7X C8 C9 115.7(6) . . ?
C7X C8 C7 29.7(6) . . ?
C9 C8 C7 111.6(6) . . ?
C7X C8 H8A 128.0 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7X C8 H8B 80.8 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C4 C9 C10 120.2(4) . . ?
C4 C9 C8 120.4(4) . . ?
C10 C9 C8 119.4(4) . . ?
C9 C10 C1 121.6(4) . . ?
C9 C10 C11 119.7(4) . . ?
C1 C10 C11 118.6(4) . . ?
C12 C11 C20 118.7(7) . . ?
C12 C11 C10 124.4(7) . . ?
C20 C11 C10 116.9(4) . . ?
C12 C11 C12X 11.9(10) . . ?
C20 C11 C12X 129.3(8) . . ?
C10 C11 C12X 113.6(8) . . ?
C11 C12 O2 119.7(10) . . ?
C11 C12 C13 118.8(11) . . ?
O2 C12 C13 121.4(11) . . ?
C12 O2 Si1 131.7(11) . . ?
O2 Si1 C21 111.7(6) . . ?
O2 Si1 C22 107.8(6) . . ?
C21 Si1 C22 113.8(5) . . ?
O2 Si1 C23 105.8(5) . . ?
C21 Si1 C23 110.7(4) . . ?
C22 Si1 C23 106.5(5) . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 107.9(7) . . ?
C24 C23 C25 107.6(8) . . ?
C26 C23 C25 108.2(8) . . ?
C24 C23 Si1 113.2(8) . . ?
C26 C23 Si1 111.2(6) . . ?
C25 C23 Si1 108.6(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C13 C12 124.8(8) . . ?
C14 C13 Br2 112.8(7) . . ?
C12 C13 Br2 122.3(9) . . ?
C15 C14 C13 113.7(7) . . ?
C15 C14 H14 123.1 . . ?
C13 C14 H14 123.1 . . ?
O2X C12X C13X 126.7(16) . . ?
O2X C12X C11 118.5(15) . . ?
C13X C12X C11 114.4(12) . . ?
C12X O2X Si1X 132(2) . . ?
O2X Si1X C22X 106.1(9) . . ?
O2X Si1X C23X 111.1(10) . . ?
C22X Si1X C23X 111.4(8) . . ?
O2X Si1X C21X 109.2(9) . . ?
C22X Si1X C21X 111.8(9) . . ?
C23X Si1X C21X 107.2(8) . . ?
Si1X C21X H21D 109.5 . . ?
Si1X C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
Si1X C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
Si1X C22X H22D 109.5 . . ?
Si1X C22X H22E 109.5 . . ?
H22D C22X H22E 109.5 . . ?
Si1X C22X H22F 109.5 . . ?
H22D C22X H22F 109.5 . . ?
H22E C22X H22F 109.5 . . ?
C26X C23X C24X 107.8(12) . . ?
C26X C23X C25X 107.1(10) . . ?
C24X C23X C25X 106.7(12) . . ?
C26X C23X Si1X 115.6(10) . . ?
C24X C23X Si1X 110.9(8) . . ?
C25X C23X Si1X 108.3(9) . . ?
C23X C24X H24D 109.5 . . ?
C23X C24X H24E 109.5 . . ?
H24D C24X H24E 109.5 . . ?
C23X C24X H24F 109.5 . . ?
H24D C24X H24F 109.5 . . ?
H24E C24X H24F 109.5 . . ?
C23X C25X H25D 109.5 . . ?
C23X C25X H25E 109.5 . . ?
H25D C25X H25E 109.5 . . ?
C23X C25X H25F 109.5 . . ?
H25D C25X H25F 109.5 . . ?
H25E C25X H25F 109.5 . . ?
C23X C26X H26D 109.5 . . ?
C23X C26X H26E 109.5 . . ?
H26D C26X H26E 109.5 . . ?
C23X C26X H26F 109.5 . . ?
H26D C26X H26F 109.5 . . ?
H26E C26X H26F 109.5 . . ?
C14X C13X C12X 107.9(11) . . ?
C14X C13X Br2X 142.4(11) . . ?
C12X C13X Br2X 109.6(12) . . ?
C13X C14X C15 139.8(10) . . ?
C13X C14X H14X 110.1 . . ?
C15 C14X H14X 110.1 . . ?
C14 C15 C20 124.7(8) . . ?
C14 C15 C14X 16.3(10) . . ?
C20 C15 C14X 109.2(8) . . ?
C14 C15 C16 114.4(8) . . ?
C20 C15 C16 120.8(7) . . ?
C14X C15 C16 129.3(8) . . ?
C17 C16 C15 111.7(6) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 118.2(8) . . ?
C16 C17 H17A 107.8 . . ?
C18 C17 H17A 107.8 . . ?
C16 C17 H17B 107.8 . . ?
C18 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
C17 C18 C19 111.0(8) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 115.3(6) . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C15 C20 C11 118.9(6) . . ?
C15 C20 C19 119.8(6) . . ?
C11 C20 C19 121.3(4) . . ?
C27 N1 Mo1 167.7(3) . . ?
N1 C27 C28 120.6(4) . . ?
N1 C27 C32 118.3(4) . . ?
C28 C27 C32 121.1(4) . . ?
C29 C28 C27 117.6(5) . . ?
C29 C28 C33 120.1(4) . . ?
C27 C28 C33 122.3(4) . . ?
C30 C29 C28 121.2(5) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 122.6(5) . . ?
C30 C31 H31A 118.7 . . ?
C32 C31 H31A 118.7 . . ?
C31 C32 C27 117.3(5) . . ?
C31 C32 C36 119.8(4) . . ?
C27 C32 C36 123.0(4) . . ?
C28 C33 C35 111.8(4) . . ?
C28 C33 C34 111.7(4) . . ?
C35 C33 C34 110.4(4) . . ?
C28 C33 H33A 107.6 . . ?
C35 C33 H33A 107.6 . . ?
C34 C33 H33A 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C32 113.1(5) . . ?
C38 C36 C37 109.0(4) . . ?
C32 C36 C37 111.7(4) . . ?
C38 C36 H36A 107.6 . . ?
C32 C36 H36A 107.6 . . ?
C37 C36 H36A 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 N2 C42 106.5(4) . . ?
C39 N2 Mo1 127.2(3) . . ?
C42 N2 Mo1 126.3(3) . . ?
C40 C39 N2 109.1(5) . . ?
C40 C39 C43 125.0(5) . . ?
N2 C39 C43 125.7(4) . . ?
C39 C40 C41 107.4(5) . . ?
C39 C40 H40A 126.3 . . ?
C41 C40 H40A 126.3 . . ?
C42 C41 C40 108.1(5) . . ?
C42 C41 H41A 125.9 . . ?
C40 C41 H41A 125.9 . . ?
C41 C42 N2 108.8(5) . . ?
C41 C42 C44 127.7(5) . . ?
N2 C42 C44 123.1(4) . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Mo1 145.5(3) . . ?
C46 C45 H45A 107.2 . . ?
Mo1 C45 H45A 107.2 . . ?
C45 C46 C49 108.8(4) . . ?
C45 C46 C48 111.3(4) . . ?
C49 C46 C48 112.1(4) . . ?
C45 C46 C47 109.7(4) . . ?
C49 C46 C47 108.0(4) . . ?
C48 C46 C47 106.9(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 117.3(5) . . ?
C54 C49 C46 120.0(5) . . ?
C50 C49 C46 122.6(5) . . ?
C51 C50 C49 120.8(6) . . ?
C51 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C52 C51 C50 120.5(7) . . ?
C52 C51 H51A 119.7 . . ?
C50 C51 H51A 119.7 . . ?
C51 C52 C53 120.5(7) . . ?
C51 C52 H52A 119.8 . . ?
C53 C52 H52A 119.8 . . ?
C52 C53 C54 119.5(7) . . ?
C52 C53 H53A 120.3 . . ?
C54 C53 H53A 120.3 . . ?
C53 C54 C49 121.4(7) . . ?
C53 C54 H54A 119.3 . . ?
C49 C54 H54A 119.3 . . ?
C55 P1 C56 103.0(2) . . ?
C55 P1 C57 102.5(2) . . ?
C56 P1 C57 103.2(2) . . ?
C55 P1 Mo1 112.05(16) . . ?
C56 P1 Mo1 116.68(14) . . ?
C57 P1 Mo1 117.43(15) . . ?
P1 C55 H55A 109.5 . . ?
P1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
P1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
P1 C56 H56A 109.5 . . ?
P1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
P1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
P1 C57 H57A 109.5 . . ?
P1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
P1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C58 107.4(9) . . ?
C60 C59 H59A 110.2 . . ?
C58 C59 H59A 110.2 . . ?
C60 C59 H59B 110.2 . . ?
C58 C59 H59B 110.2 . . ?
H59A C59 H59B 108.5 . . ?
C61 C60 C59 108.9(13) . . ?
C61 C60 H60A 109.9 . . ?
C59 C60 H60A 109.9 . . ?
C61 C60 H60B 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C60 C61 C62 112.9(13) . . ?
C60 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 P2 C65 104.5 . . ?
C63 P2 C64 106.0 . . ?
C65 P2 C64 89.0 . . ?
P2 C63 H63A 109.5 . . ?
P2 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
P2 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
P2 C64 H64A 109.5 . . ?
P2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
P2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
P2 C65 H65A 109.5 . . ?
P2 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
P2 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63X P2X C65X 117.5 . . ?
C63X P2X C64X 104.4 . . ?
C65X P2X C64X 85.9 . . ?
P2X C63X H63D 109.5 . . ?
P2X C63X H63E 109.5 . . ?
H63D C63X H63E 109.5 . . ?
P2X C63X H63F 109.5 . . ?
H63D C63X H63F 109.5 . . ?
H63E C63X H63F 109.5 . . ?
P2X C64X H64D 109.5 . . ?
P2X C64X H64E 109.5 . . ?
H64D C64X H64E 109.5 . . ?
P2X C64X H64F 109.5 . . ?
H64D C64X H64F 109.5 . . ?
H64E C64X H64F 109.5 . . ?
P2X C65X H65D 109.5 . . ?
P2X C65X H65E 109.5 . . ?
H65D C65X H65E 109.5 . . ?
P2X C65X H65F 109.5 . . ?
H65D C65X H65F 109.5 . . ?
H65E C65X H65F 109.5 . . ?
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 N1 1.751(3) . ?
Mo1 C45 1.907(4) . ?
Mo1 O1 2.026(3) . ?
Mo1 N2 2.151(3) . ?
Mo1 P1 2.5703(11) . ?
O1 C1 1.336(5) . ?
C1 C2 1.385(6) . ?
C1 C10 1.416(6) . ?
C2 C3 1.379(6) . ?
C2 Br1 1.903(4) . ?
C2 Br1X 1.949(7) . ?
C3 C4 1.402(6) . ?
C3 H3A 0.9500 . ?
C4 C9 1.398(6) . ?
C4 C5 1.520(6) . ?
C5 C6X 1.503(12) . ?
C5 C6 1.512(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.534(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.564(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6X C7X 1.457(14) . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C7X C8 1.484(11) . ?
C7X H7XA 0.9900 . ?
C7X H7XB 0.9900 . ?
C8 C9 1.517(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.405(6) . ?
C10 C11 1.492(6) . ?
C11 C12 1.315(13) . ?
C11 C20 1.432(8) . ?
C11 C12X 1.510(19) . ?
C12 O2 1.378(12) . ?
C12 C13 1.392(12) . ?
O2 Si1 1.671(9) . ?
Si1 C21 1.852(9) . ?
Si1 C22 1.857(9) . ?
Si1 C23 1.860(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.508(14) . ?
C23 C26 1.529(11) . ?
C23 C25 1.608(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C13 C14 1.389(9) . ?
C13 Br2 1.920(8) . ?
C14 C15 1.330(9) . ?
C14 H14 0.9500 . ?
C12X O2X 1.388(15) . ?
C12X C13X 1.472(16) . ?
O2X Si1X 1.677(12) . ?
Si1X C22X 1.838(15) . ?
Si1X C23X 1.863(13) . ?
Si1X C21X 1.865(14) . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22X H22D 0.9800 . ?
C22X H22E 0.9800 . ?
C22X H22F 0.9800 . ?
C23X C26X 1.512(15) . ?
C23X C24X 1.512(17) . ?
C23X C25X 1.586(14) . ?
C24X H24D 0.9800 . ?
C24X H24E 0.9800 . ?
C24X H24F 0.9800 . ?
C25X H25D 0.9800 . ?
C25X H25E 0.9800 . ?
C25X H25F 0.9800 . ?
C26X H26D 0.9800 . ?
C26X H26E 0.9800 . ?
C26X H26F 0.9800 . ?
C13X C14X 1.437(9) . ?
C13X Br2X 1.971(10) . ?
C14X C15 1.473(9) . ?
C14X H14X 0.9500 . ?
C15 C20 1.362(8) . ?
C15 C16 1.589(11) . ?
C16 C17 1.431(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.434(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.500(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.502(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N1 C27 1.390(5) . ?
C27 C28 1.409(6) . ?
C27 C32 1.425(6) . ?
C28 C29 1.398(7) . ?
C28 C33 1.506(7) . ?
C29 C30 1.381(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.352(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(6) . ?
C31 H31A 0.9500 . ?
C32 C36 1.528(7) . ?
C33 C35 1.538(7) . ?
C33 C34 1.539(7) . ?
C33 H33A 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.517(7) . ?
C36 C37 1.532(7) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N2 C39 1.390(6) . ?
N2 C42 1.394(6) . ?
C39 C40 1.372(7) . ?
C39 C43 1.485(8) . ?
C40 C41 1.395(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.367(7) . ?
C41 H41A 0.9500 . ?
C42 C44 1.480(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.520(6) . ?
C45 H45A 0.9500 . ?
C46 C49 1.522(7) . ?
C46 C48 1.531(6) . ?
C46 C47 1.565(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.389(8) . ?
C49 C50 1.398(7) . ?
C50 C51 1.388(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.348(11) . ?
C51 H51A 0.9500 . ?
C52 C53 1.380(12) . ?
C52 H52A 0.9500 . ?
C53 C54 1.387(9) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
P1 C55 1.807(5) . ?
P1 C56 1.822(4) . ?
P1 C57 1.837(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.598(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.506(15) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.448(17) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.547(16) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
P2 C63 1.8424 . ?
P2 C65 1.8848 . ?
P2 C64 1.8905 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
P2X C63X 1.6692 . ?
P2X C65X 1.7794 . ?
P2X C64X 2.0914 . ?
C63X H63D 0.9800 . ?
C63X H63E 0.9800 . ?
C63X H63F 0.9800 . ?
C64X H64D 0.9800 . ?
C64X H64E 0.9800 . ?
C64X H64F 0.9800 . ?
C65X H65D 0.9800 . ?
C65X H65E 0.9800 . ?
C65X H65F 0.9800 . ?
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
N1 Mo1 O1 C1 -35.7(7) . . . . ?
C45 Mo1 O1 C1 160.3(5) . . . . ?
N2 Mo1 O1 C1 54.2(5) . . . . ?
P1 Mo1 O1 C1 -115.9(5) . . . . ?
Mo1 O1 C1 C2 32.0(7) . . . . ?
Mo1 O1 C1 C10 -148.7(4) . . . . ?
O1 C1 C2 C3 -177.9(4) . . . . ?
C10 C1 C2 C3 2.8(6) . . . . ?
O1 C1 C2 Br1 0.0(5) . . . . ?
C10 C1 C2 Br1 -179.2(3) . . . . ?
O1 C1 C2 Br1X 21.1(6) . . . . ?
C10 C1 C2 Br1X -158.2(4) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
Br1 C2 C3 C4 -179.7(3) . . . . ?
Br1X C2 C3 C4 161.5(4) . . . . ?
C2 C3 C4 C9 -1.0(6) . . . . ?
C2 C3 C4 C5 179.1(4) . . . . ?
C9 C4 C5 C6X 6.6(9) . . . . ?
C3 C4 C5 C6X -173.4(8) . . . . ?
C9 C4 C5 C6 -20.9(7) . . . . ?
C3 C4 C5 C6 159.0(6) . . . . ?
C6X C5 C6 C7 -39.9(15) . . . . ?
C4 C5 C6 C7 52.0(9) . . . . ?
C5 C6 C7 C8 -68.2(10) . . . . ?
C6 C5 C6X C7X 62.5(16) . . . . ?
C4 C5 C6X C7X -36.0(16) . . . . ?
C5 C6X C7X C8 53.7(19) . . . . ?
C6X C7X C8 C9 -40.4(15) . . . . ?
C6X C7X C8 C7 48.4(11) . . . . ?
C6 C7 C8 C7X -53.8(12) . . . . ?
C6 C7 C8 C9 50.5(9) . . . . ?
C3 C4 C9 C10 2.4(6) . . . . ?
C5 C4 C9 C10 -177.6(4) . . . . ?
C3 C4 C9 C8 -176.9(4) . . . . ?
C5 C4 C9 C8 3.0(6) . . . . ?
C7X C8 C9 C4 14.3(9) . . . . ?
C7 C8 C9 C4 -17.8(7) . . . . ?
C7X C8 C9 C10 -165.0(8) . . . . ?
C7 C8 C9 C10 162.8(5) . . . . ?
C4 C9 C10 C1 -1.4(6) . . . . ?
C8 C9 C10 C1 178.0(4) . . . . ?
C4 C9 C10 C11 176.6(4) . . . . ?
C8 C9 C10 C11 -4.1(6) . . . . ?
O1 C1 C10 C9 179.5(4) . . . . ?
C2 C1 C10 C9 -1.2(6) . . . . ?
O1 C1 C10 C11 1.5(6) . . . . ?
C2 C1 C10 C11 -179.2(4) . . . . ?
C9 C10 C11 C12 105.2(13) . . . . ?
C1 C10 C11 C12 -76.8(14) . . . . ?
C9 C10 C11 C20 -75.8(5) . . . . ?
C1 C10 C11 C20 102.2(5) . . . . ?
C9 C10 C11 C12X 99.6(17) . . . . ?
C1 C10 C11 C12X -82.5(17) . . . . ?
C20 C11 C12 O2 176.3(12) . . . . ?
C10 C11 C12 O2 -5(2) . . . . ?
C12X C11 C12 O2 21(11) . . . . ?
C20 C11 C12 C13 -1(2) . . . . ?
C10 C11 C12 C13 178.0(14) . . . . ?
C12X C11 C12 C13 -156(14) . . . . ?
C11 C12 O2 Si1 -115.0(18) . . . . ?
C13 C12 O2 Si1 62(3) . . . . ?
C12 O2 Si1 C21 9.8(16) . . . . ?
C12 O2 Si1 C22 -116.0(14) . . . . ?
C12 O2 Si1 C23 130.3(13) . . . . ?
O2 Si1 C23 C24 -77.6(8) . . . . ?
C21 Si1 C23 C24 43.6(8) . . . . ?
C22 Si1 C23 C24 167.8(6) . . . . ?
O2 Si1 C23 C26 44.1(8) . . . . ?
C21 Si1 C23 C26 165.2(7) . . . . ?
C22 Si1 C23 C26 -70.5(7) . . . . ?
O2 Si1 C23 C25 163.0(8) . . . . ?
C21 Si1 C23 C25 -75.8(8) . . . . ?
C22 Si1 C23 C25 48.4(7) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
O2 C12 C13 C14 -178(2) . . . . ?
C11 C12 C13 Br2 -179.2(15) . . . . ?
O2 C12 C13 Br2 4(3) . . . . ?
C12 C13 C14 C15 5(3) . . . . ?
Br2 C13 C14 C15 -176.6(15) . . . . ?
C12 C11 C12X O2X -153(15) . . . . ?
C20 C11 C12X O2X 177.9(16) . . . . ?
C10 C11 C12X O2X 3(3) . . . . ?
C12 C11 C12X C13X 19(10) . . . . ?
C20 C11 C12X C13X -9(4) . . . . ?
C10 C11 C12X C13X 176(2) . . . . ?
C13X C12X O2X Si1X 86(4) . . . . ?
C11 C12X O2X Si1X -102(3) . . . . ?
C12X O2X Si1X C22X -21(2) . . . . ?
C12X O2X Si1X C23X -143(2) . . . . ?
C12X O2X Si1X C21X 99(2) . . . . ?
O2X Si1X C23X C26X 51.4(13) . . . . ?
C22X Si1X C23X C26X -66.7(12) . . . . ?
C21X Si1X C23X C26X 170.6(11) . . . . ?
O2X Si1X C23X C24X -71.7(11) . . . . ?
C22X Si1X C23X C24X 170.2(9) . . . . ?
C21X Si1X C23X C24X 47.5(10) . . . . ?
O2X Si1X C23X C25X 171.5(12) . . . . ?
C22X Si1X C23X C25X 53.4(12) . . . . ?
C21X Si1X C23X C25X -69.3(12) . . . . ?
O2X C12X C13X C14X 179(3) . . . . ?
C11 C12X C13X C14X 7(4) . . . . ?
O2X C12X C13X Br2X 3(4) . . . . ?
C11 C12X C13X Br2X -169(2) . . . . ?
C12X C13X C14X C15 -3(7) . . . . ?
Br2X C13X C14X C15 172(3) . . . . ?
C13 C14 C15 C20 -8(3) . . . . ?
C13 C14 C15 C14X 12(8) . . . . ?
C13 C14 C15 C16 170.1(16) . . . . ?
C13X C14X C15 C14 -164(15) . . . . ?
C13X C14X C15 C20 -1(6) . . . . ?
C13X C14X C15 C16 170(4) . . . . ?
C14 C15 C16 C17 165.3(14) . . . . ?
C20 C15 C16 C17 -16.8(10) . . . . ?
C14X C15 C16 C17 173(2) . . . . ?
C15 C16 C17 C18 41.3(11) . . . . ?
C16 C17 C18 C19 -56.2(12) . . . . ?
C17 C18 C19 C20 44.3(10) . . . . ?
C14 C15 C20 C11 6.5(16) . . . . ?
C14X C15 C20 C11 1(2) . . . . ?
C16 C15 C20 C11 -171.2(5) . . . . ?
C14 C15 C20 C19 -173.2(15) . . . . ?
C14X C15 C20 C19 -179.1(19) . . . . ?
C16 C15 C20 C19 9.2(9) . . . . ?
C12 C11 C20 C15 -1.6(14) . . . . ?
C10 C11 C20 C15 179.3(5) . . . . ?
C12X C11 C20 C15 5(2) . . . . ?
C12 C11 C20 C19 178.0(13) . . . . ?
C10 C11 C20 C19 -1.1(7) . . . . ?
C12X C11 C20 C19 -176(2) . . . . ?
C18 C19 C20 C15 -23.1(9) . . . . ?
C18 C19 C20 C11 157.3(6) . . . . ?
C45 Mo1 N1 C27 -144.2(14) . . . . ?
O1 Mo1 N1 C27 51.7(15) . . . . ?
N2 Mo1 N1 C27 -37.2(14) . . . . ?
P1 Mo1 N1 C27 129.5(14) . . . . ?
Mo1 N1 C27 C28 -87.2(14) . . . . ?
Mo1 N1 C27 C32 90.2(14) . . . . ?
N1 C27 C28 C29 176.4(5) . . . . ?
C32 C27 C28 C29 -0.9(7) . . . . ?
N1 C27 C28 C33 -2.5(7) . . . . ?
C32 C27 C28 C33 -179.8(4) . . . . ?
C27 C28 C29 C30 0.5(9) . . . . ?
C33 C28 C29 C30 179.4(5) . . . . ?
C28 C29 C30 C31 0.6(10) . . . . ?
C29 C30 C31 C32 -1.4(10) . . . . ?
C30 C31 C32 C27 0.9(8) . . . . ?
C30 C31 C32 C36 -178.2(5) . . . . ?
N1 C27 C32 C31 -177.1(4) . . . . ?
C28 C27 C32 C31 0.2(6) . . . . ?
N1 C27 C32 C36 1.9(6) . . . . ?
C28 C27 C32 C36 179.3(4) . . . . ?
C29 C28 C33 C35 -65.0(6) . . . . ?
C27 C28 C33 C35 113.8(5) . . . . ?
C29 C28 C33 C34 59.2(7) . . . . ?
C27 C28 C33 C34 -121.9(5) . . . . ?
C31 C32 C36 C38 68.7(6) . . . . ?
C27 C32 C36 C38 -110.4(5) . . . . ?
C31 C32 C36 C37 -54.8(6) . . . . ?
C27 C32 C36 C37 126.2(4) . . . . ?
N1 Mo1 N2 C39 52.0(4) . . . . ?
C45 Mo1 N2 C39 153.5(4) . . . . ?
O1 Mo1 N2 C39 -106.1(4) . . . . ?
P1 Mo1 N2 C39 -65.0(6) . . . . ?
N1 Mo1 N2 C42 -129.5(3) . . . . ?
C45 Mo1 N2 C42 -28.0(4) . . . . ?
O1 Mo1 N2 C42 72.4(3) . . . . ?
P1 Mo1 N2 C42 113.5(5) . . . . ?
C42 N2 C39 C40 -1.1(5) . . . . ?
Mo1 N2 C39 C40 177.6(3) . . . . ?
C42 N2 C39 C43 174.1(5) . . . . ?
Mo1 N2 C39 C43 -7.2(7) . . . . ?
N2 C39 C40 C41 0.8(5) . . . . ?
C43 C39 C40 C41 -174.5(5) . . . . ?
C39 C40 C41 C42 -0.1(6) . . . . ?
C40 C41 C42 N2 -0.6(5) . . . . ?
C40 C41 C42 C44 172.9(5) . . . . ?
C39 N2 C42 C41 1.1(5) . . . . ?
Mo1 N2 C42 C41 -177.7(3) . . . . ?
C39 N2 C42 C44 -172.8(5) . . . . ?
Mo1 N2 C42 C44 8.5(6) . . . . ?
N1 Mo1 C45 C46 -8.0(5) . . . . ?
O1 Mo1 C45 C46 166.0(5) . . . . ?
N2 Mo1 C45 C46 -103.8(5) . . . . ?
P1 Mo1 C45 C46 85.5(5) . . . . ?
Mo1 C45 C46 C49 -134.3(5) . . . . ?
Mo1 C45 C46 C48 -10.3(7) . . . . ?
Mo1 C45 C46 C47 107.8(5) . . . . ?
C45 C46 C49 C54 -65.1(5) . . . . ?
C48 C46 C49 C54 171.4(4) . . . . ?
C47 C46 C49 C54 53.9(5) . . . . ?
C45 C46 C49 C50 116.9(5) . . . . ?
C48 C46 C49 C50 -6.7(6) . . . . ?
C47 C46 C49 C50 -124.2(5) . . . . ?
C54 C49 C50 C51 0.4(7) . . . . ?
C46 C49 C50 C51 178.5(5) . . . . ?
C49 C50 C51 C52 -1.1(9) . . . . ?
C50 C51 C52 C53 0.5(10) . . . . ?
C51 C52 C53 C54 1.0(10) . . . . ?
C52 C53 C54 C49 -1.7(9) . . . . ?
C50 C49 C54 C53 1.0(8) . . . . ?
C46 C49 C54 C53 -177.1(5) . . . . ?
N1 Mo1 P1 C55 148.56(19) . . . . ?
C45 Mo1 P1 C55 48.5(2) . . . . ?
O1 Mo1 P1 C55 -53.04(18) . . . . ?
N2 Mo1 P1 C55 -94.6(4) . . . . ?
N1 Mo1 P1 C56 30.2(2) . . . . ?
C45 Mo1 P1 C56 -69.9(2) . . . . ?
O1 Mo1 P1 C56 -171.4(2) . . . . ?
N2 Mo1 P1 C56 147.0(4) . . . . ?
N1 Mo1 P1 C57 -93.1(2) . . . . ?
C45 Mo1 P1 C57 166.8(2) . . . . ?
O1 Mo1 P1 C57 65.3(2) . . . . ?
N2 Mo1 P1 C57 23.7(4) . . . . ?
C58 C59 C60 C61 166.1(13) . . . . ?
C59 C60 C61 C62 179.1(12) . . . . ?
