#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105361.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_7105361
loop_
_publ_author_name
'Brown, Neil J'
'Collison, David'
'Edge, Ruth'
'Fitzgerald, Emma C'
'Low, Paul J'
'Helliwell, Madeleine'
'Ta, Yien T'
'Whiteley, Mark W'
_publ_section_title
;
 Metal-stabilised diynyl radicals: structure and reactivity of
 [Mo(C[triple bond]C-C[triple bond]CSiMe3)L2(eta-C7H7)]*+ (L2 =
 2,2'-bipyridine or dppe).
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2253
_journal_page_last               2255
_journal_paper_doi               10.1039/b924759a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C85 H87.5 F12 Mo2 N2.5 P6 Si2'
_chemical_formula_weight         1805.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 118.8890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9839(9)
_cell_length_b                   25.1680(16)
_cell_length_c                   25.8486(17)
_cell_measurement_reflns_used    6804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.24
_cell_volume                     8534.8(9)
_computing_cell_refinement       'Bruker SMART'
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60899
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3700
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         15061
_refine_ls_number_restraints     702
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                7996
_reflns_number_total             15070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924759a.txt
_cod_data_source_block           s2705
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C85 H87.50 F12 Mo2 N2.50 P6 Si2'
_cod_database_code               7105361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.16172(4) 0.58381(2) 0.60479(2) 0.03605(15) Uani 1 1 d . C .
Mo2 Mo 0.26249(4) 0.49408(2) 0.88927(2) 0.04038(17) Uani 1 1 d . C .
Si1 Si -0.19420(19) 0.54409(13) 0.65014(11) 0.0498(9) Uani 0.673(4) 1 d PDU A 1
Si1B Si -0.1807(4) 0.4917(3) 0.6479(2) 0.0502(17) Uani 0.327(4) 1 d PDU A 2
Si2 Si 0.4405(9) 0.7022(4) 0.8640(3) 0.079(3) Uani 0.393(12) 1 d PD B 1
Si2B Si 0.3898(6) 0.7082(2) 0.8715(2) 0.089(2) Uani 0.607(12) 1 d PD B 2
P1 P 0.34851(11) 0.60177(6) 0.65313(7) 0.0379(4) Uani 1 1 d . C .
P2 P 0.15891(13) 0.68246(7) 0.61297(8) 0.0510(5) Uani 1 1 d . . .
P3 P 0.10172(12) 0.51672(9) 0.89026(7) 0.0592(6) Uani 1 1 d . . .
P4 P 0.15748(12) 0.41703(8) 0.83229(7) 0.0483(5) Uani 1 1 d . . .
C1 C -0.0007(7) 0.5487(5) 0.5631(4) 0.086(3) Uani 1 1 d . . .
H1 H -0.0557 0.5504 0.5715 0.103 Uiso 1 1 calc R C .
C2 C 0.0017(5) 0.5880(4) 0.5261(3) 0.083(3) Uani 1 1 d . C .
H2 H -0.0494 0.6146 0.5148 0.099 Uiso 1 1 calc R . .
C3 C 0.0701(6) 0.5942(3) 0.5027(3) 0.063(2) Uani 1 1 d . . .
H3 H 0.0571 0.6232 0.4765 0.076 Uiso 1 1 calc R C .
C4 C 0.1537(5) 0.5625(3) 0.5141(3) 0.0528(18) Uani 1 1 d . C .
H4 H 0.1892 0.5716 0.4933 0.063 Uiso 1 1 calc R . .
C5 C 0.1920(5) 0.5192(2) 0.5520(3) 0.0454(16) Uani 1 1 d . . .
H5 H 0.2545 0.5051 0.5569 0.055 Uiso 1 1 calc R C .
C6 C 0.1516(6) 0.4935(3) 0.5838(3) 0.063(2) Uani 1 1 d . C .
H6 H 0.1864 0.4624 0.6044 0.075 Uiso 1 1 calc R . .
C7 C 0.0671(8) 0.5077(4) 0.5891(3) 0.083(3) Uani 1 1 d . C .
H7 H 0.0540 0.4858 0.6145 0.100 Uiso 1 1 calc R . .
C8 C 0.3474(5) 0.5446(4) 0.9723(3) 0.0720(19) Uani 1 1 d U . .
H8 H 0.3231 0.5730 0.9863 0.086 Uiso 1 1 calc R D .
C9 C 0.3405(5) 0.4945(4) 0.9920(3) 0.081(2) Uani 1 1 d U C .
H9 H 0.3185 0.4939 1.0209 0.097 Uiso 1 1 calc R . .
C10 C 0.3604(5) 0.4451(4) 0.9767(3) 0.083(2) Uani 1 1 d U . .
H10 H 0.3512 0.4153 0.9962 0.099 Uiso 1 1 calc R D .
C11 C 0.3931(5) 0.4345(3) 0.9350(3) 0.0738(19) Uani 1 1 d U C .
H11 H 0.3952 0.3981 0.9260 0.089 Uiso 1 1 calc R . .
C12 C 0.4228(5) 0.4708(3) 0.9054(3) 0.0602(16) Uani 1 1 d U . .
H12 H 0.4508 0.4557 0.8827 0.072 Uiso 1 1 calc R D .
C13 C 0.4173(4) 0.5252(3) 0.9043(3) 0.0558(15) Uani 1 1 d U C .
H13 H 0.4384 0.5425 0.8794 0.067 Uiso 1 1 calc R . .
C14 C 0.3848(5) 0.5586(3) 0.9350(3) 0.0625(17) Uani 1 1 d U C .
H14 H 0.3891 0.5956 0.9295 0.075 Uiso 1 1 calc R . .
C15 C 0.1863(4) 0.5854(2) 0.6847(2) 0.0371(14) Uani 1 1 d . . .
C16 C 0.2020(4) 0.5859(2) 0.7403(2) 0.0363(14) Uani 1 1 d . C .
C17 C 0.1456(4) 0.5483(2) 0.7587(2) 0.0382(15) Uani 1 1 d . . .
C18 C 0.1939(4) 0.5251(2) 0.8119(2) 0.0366(14) Uani 1 1 d . C .
C19 C 0.0383(5) 0.5408(3) 0.7207(3) 0.061(2) Uani 1 1 d . A .
C20 C -0.0513(5) 0.5359(4) 0.6917(3) 0.084(2) Uani 1 1 d DU . .
C21 C -0.2358(10) 0.5030(4) 0.5831(4) 0.054(2) Uani 0.673(4) 1 d PDU A 1
H21A H -0.3102 0.4993 0.5629 0.081 Uiso 0.673(4) 1 calc PR A 1
H21B H -0.2044 0.4678 0.5943 0.081 Uiso 0.673(4) 1 calc PR A 1
H21C H -0.2150 0.5201 0.5565 0.081 Uiso 0.673(4) 1 calc PR A 1
C22 C -0.2389(18) 0.5130(6) 0.6994(8) 0.079(3) Uani 0.673(4) 1 d PDU A 1
H22A H -0.3084 0.4996 0.6754 0.119 Uiso 0.673(4) 1 calc PR A 1
H22B H -0.2381 0.5396 0.7273 0.119 Uiso 0.673(4) 1 calc PR A 1
H22C H -0.1935 0.4835 0.7213 0.119 Uiso 0.673(4) 1 calc PR A 1
C21B C -0.243(2) 0.5295(8) 0.5772(7) 0.054(2) Uani 0.327(4) 1 d PDU A 2
H21D H -0.3171 0.5257 0.5591 0.081 Uiso 0.327(4) 1 calc PR A 2
H21E H -0.2198 0.5155 0.5503 0.081 Uiso 0.327(4) 1 calc PR A 2
H21F H -0.2246 0.5671 0.5850 0.081 Uiso 0.327(4) 1 calc PR A 2
C22B C -0.249(4) 0.5045(12) 0.6912(17) 0.079(3) Uani 0.327(4) 1 d PDU A 2
H22D H -0.3198 0.4929 0.6683 0.119 Uiso 0.327(4) 1 calc PR A 2
H22E H -0.2468 0.5426 0.6996 0.119 Uiso 0.327(4) 1 calc PR A 2
H22F H -0.2153 0.4847 0.7285 0.119 Uiso 0.327(4) 1 calc PR A 2
C23 C -0.2363(10) 0.6138(4) 0.6336(5) 0.130(6) Uani 0.673(4) 1 d PDU A 1
H23A H -0.2186 0.6278 0.6043 0.196 Uiso 0.673(4) 1 calc PR A 1
H23B H -0.2024 0.6349 0.6698 0.196 Uiso 0.673(4) 1 calc PR A 1
H23C H -0.3103 0.6156 0.6177 0.196 Uiso 0.673(4) 1 calc PR A 1
C23B C -0.1866(18) 0.4187(5) 0.6318(9) 0.092(7) Uani 0.327(4) 1 d PDU A 2
H23D H -0.2532 0.4101 0.5982 0.138 Uiso 0.327(4) 1 calc PR A 2
H23E H -0.1770 0.3986 0.6666 0.138 Uiso 0.327(4) 1 calc PR A 2
H23F H -0.1328 0.4094 0.6223 0.138 Uiso 0.327(4) 1 calc PR A 2
C24 C 0.2720(5) 0.6218(3) 0.7833(3) 0.0515(17) Uani 1 1 d U . .
C25 C 0.3271(6) 0.6533(3) 0.8187(3) 0.072(2) Uani 1 1 d DU B .
C26 C 0.425(4) 0.7604(16) 0.816(2) 0.108(9) Uani 0.393(12) 1 d PDU B 1
H26A H 0.3524 0.7688 0.7924 0.161 Uiso 0.393(12) 1 calc PR B 1
H26B H 0.4538 0.7522 0.7903 0.161 Uiso 0.393(12) 1 calc PR B 1
H26C H 0.4608 0.7911 0.8411 0.161 Uiso 0.393(12) 1 calc PR B 1
C27 C 0.423(2) 0.7213(10) 0.9280(9) 0.135(9) Uani 0.393(12) 1 d PDU B 1
H27A H 0.4174 0.7600 0.9291 0.203 Uiso 0.393(12) 1 calc PR B 1
H27B H 0.4818 0.7091 0.9647 0.203 Uiso 0.393(12) 1 calc PR B 1
H27C H 0.3608 0.7048 0.9240 0.203 Uiso 0.393(12) 1 calc PR B 1
C28 C 0.5696(14) 0.6712(10) 0.8905(11) 0.173(14) Uani 0.393(12) 1 d PDU B 1
H28A H 0.6020 0.6867 0.8689 0.260 Uiso 0.393(12) 1 calc PR B 1
H28B H 0.5619 0.6328 0.8835 0.260 Uiso 0.393(12) 1 calc PR B 1
H28C H 0.6121 0.6781 0.9328 0.260 Uiso 0.393(12) 1 calc PR B 1
C26B C 0.407(2) 0.7566(10) 0.8233(12) 0.110(7) Uani 0.607(12) 1 d PDU B 2
H26D H 0.4554 0.7842 0.8477 0.164 Uiso 0.607(12) 1 calc PR B 2
H26E H 0.3414 0.7730 0.7966 0.164 Uiso 0.607(12) 1 calc PR B 2
H26F H 0.4337 0.7383 0.8001 0.164 Uiso 0.607(12) 1 calc PR B 2
C27B C 0.3115(15) 0.7359(7) 0.9032(7) 0.155(9) Uani 0.607(12) 1 d PDU B 2
H27D H 0.3086 0.7103 0.9308 0.233 Uiso 0.607(12) 1 calc PR B 2
H27E H 0.2424 0.7431 0.8712 0.233 Uiso 0.607(12) 1 calc PR B 2
H27F H 0.3423 0.7691 0.9241 0.233 Uiso 0.607(12) 1 calc PR B 2
C28B C 0.5155(11) 0.6834(7) 0.9306(6) 0.139(9) Uani 0.607(12) 1 d PDU B 2
H28D H 0.5047 0.6602 0.9576 0.208 Uiso 0.607(12) 1 calc PR B 2
H28E H 0.5581 0.7136 0.9527 0.208 Uiso 0.607(12) 1 calc PR B 2
H28F H 0.5495 0.6633 0.9126 0.208 Uiso 0.607(12) 1 calc PR B 2
C29 C 0.4350(3) 0.56219(16) 0.71659(15) 0.0409(15) Uani 1 1 d G . .
C30 C 0.4030(2) 0.51507(16) 0.73053(16) 0.0459(16) Uani 1 1 d G . .
H30 H 0.3347 0.5033 0.7071 0.055 Uiso 1 1 calc R . .
C31 C 0.4710(3) 0.48515(15) 0.77877(19) 0.0547(18) Uani 1 1 d G . .
H31 H 0.4492 0.4529 0.7883 0.066 Uiso 1 1 calc R . .
C32 C 0.5709(3) 0.50235(19) 0.81307(16) 0.069(2) Uani 1 1 d G . .
H32 H 0.6173 0.4819 0.8460 0.083 Uiso 1 1 calc R . .
C33 C 0.6028(2) 0.5495(2) 0.79912(18) 0.080(3) Uani 1 1 d G . .
H33 H 0.6711 0.5612 0.8226 0.096 Uiso 1 1 calc R . .
C34 C 0.5349(3) 0.57939(16) 0.75088(19) 0.068(2) Uani 1 1 d G . .
H34 H 0.5567 0.6116 0.7414 0.081 Uiso 1 1 calc R . .
C35 C 0.4100(3) 0.59813(16) 0.60647(16) 0.0382(15) Uani 1 1 d G . .
C36 C 0.4409(3) 0.54877(14) 0.59685(17) 0.0441(16) Uani 1 1 d G . .
H36 H 0.4341 0.5182 0.6162 0.053 Uiso 1 1 calc R . .
C37 C 0.4819(3) 0.54417(17) 0.55892(18) 0.0503(17) Uani 1 1 d G . .
H37 H 0.5031 0.5104 0.5523 0.060 Uiso 1 1 calc R . .
C38 C 0.4919(3) 0.5889(2) 0.53062(17) 0.066(2) Uani 1 1 d G . .
H38 H 0.5198 0.5858 0.5047 0.080 Uiso 1 1 calc R . .
C39 C 0.4609(4) 0.63828(18) 0.54024(19) 0.077(2) Uani 1 1 d G . .
H39 H 0.4677 0.6689 0.5209 0.092 Uiso 1 1 calc R . .
C40 C 0.4199(3) 0.64288(13) 0.5782(2) 0.064(2) Uani 1 1 d G . .
H40 H 0.3988 0.6766 0.5847 0.076 Uiso 1 1 calc R . .
C41 C 0.3691(5) 0.6693(2) 0.6832(3) 0.0575(19) Uani 1 1 d . . .
H41A H 0.3703 0.6684 0.7218 0.069 Uiso 1 1 calc R C .
H41B H 0.4366 0.6819 0.6902 0.069 Uiso 1 1 calc R . .
C42 C 0.2896(5) 0.7078(3) 0.6437(4) 0.079(3) Uani 1 1 d . C .
H42A H 0.3025 0.7173 0.6108 0.095 Uiso 1 1 calc R . .
H42B H 0.2958 0.7406 0.6663 0.095 Uiso 1 1 calc R . .
C43 C 0.0926(16) 0.7262(8) 0.5543(8) 0.066(3) Uani 0.285(6) 1 d PGU C 1
C44 C 0.1385(14) 0.7283(9) 0.5188(11) 0.067(3) Uani 0.285(6) 1 d PGU C 1
H44 H 0.1955 0.7063 0.5274 0.080 Uiso 0.285(6) 1 calc PR C 1
C45 C 0.1010(15) 0.7626(9) 0.4707(9) 0.076(3) Uani 0.285(6) 1 d PGU C 1
H45 H 0.1324 0.7640 0.4464 0.092 Uiso 0.285(6) 1 calc PR C 1
C46 C 0.0176(16) 0.7948(8) 0.4581(7) 0.082(3) Uani 0.285(6) 1 d PGU C 1
H46 H -0.0080 0.8182 0.4252 0.098 Uiso 0.285(6) 1 calc PR C 1
C47 C -0.0283(13) 0.7927(8) 0.4936(8) 0.084(3) Uani 0.285(6) 1 d PGU C 1
H47 H -0.0853 0.8147 0.4851 0.101 Uiso 0.285(6) 1 calc PR C 1
C48 C 0.0092(14) 0.7584(8) 0.5418(7) 0.072(3) Uani 0.285(6) 1 d PGU C 1
H48 H -0.0222 0.7570 0.5661 0.087 Uiso 0.285(6) 1 calc PR C 1
C43B C 0.0848(5) 0.7161(3) 0.5404(3) 0.060(2) Uani 0.715(6) 1 d PGU C 2
C44B C 0.1281(5) 0.7386(3) 0.5086(4) 0.069(2) Uani 0.715(6) 1 d PGU C 2
H44B H 0.2000 0.7383 0.5243 0.082 Uiso 0.715(6) 1 calc PR C 2
C45B C 0.0663(6) 0.7616(3) 0.4538(3) 0.081(3) Uani 0.715(6) 1 d PGU C 2
H45B H 0.0959 0.7770 0.4321 0.097 Uiso 0.715(6) 1 calc PR C 2
C46B C -0.0389(6) 0.7621(3) 0.4308(3) 0.085(3) Uani 0.715(6) 1 d PGU C 2
H46B H -0.0812 0.7779 0.3934 0.101 Uiso 0.715(6) 1 calc PR C 2
C47B C -0.0822(5) 0.7396(3) 0.4626(3) 0.078(2) Uani 0.715(6) 1 d PGU C 2
H47B H -0.1541 0.7399 0.4468 0.094 Uiso 0.715(6) 1 calc PR C 2
C48B C -0.0204(6) 0.7166(3) 0.5173(3) 0.065(2) Uani 0.715(6) 1 d PGU C 2
H48B H -0.0500 0.7012 0.5390 0.077 Uiso 0.715(6) 1 calc PR C 2
C49 C 0.1050(4) 0.70955(19) 0.65701(19) 0.0619(17) Uani 1 1 d GU C .
C50 C 0.1351(3) 0.75917(19) 0.6834(2) 0.083(2) Uani 1 1 d GU . .
H50 H 0.1893 0.7775 0.6821 0.099 Uiso 1 1 calc R C .
C51 C 0.0859(4) 0.78193(16) 0.7118(2) 0.102(2) Uani 1 1 d GU C .
H51 H 0.1064 0.8158 0.7298 0.122 Uiso 1 1 calc R . .
C52 C 0.0065(4) 0.7551(2) 0.7137(2) 0.097(2) Uani 1 1 d GU . .
H52 H -0.0272 0.7706 0.7331 0.117 Uiso 1 1 calc R C .
C53 C -0.0237(3) 0.7054(2) 0.6873(2) 0.0819(19) Uani 1 1 d GU C .
H53 H -0.0779 0.6871 0.6886 0.098 Uiso 1 1 calc R . .
C54 C 0.0256(4) 0.68268(16) 0.65895(18) 0.0665(17) Uani 1 1 d GU . .
H54 H 0.0050 0.6488 0.6409 0.080 Uiso 1 1 calc R C .
C55 C 0.0454(15) 0.5876(7) 0.8549(13) 0.046(8) Uani 0.50 1 d PG D 1
C56 C 0.1066(12) 0.6279(8) 0.8522(13) 0.053(7) Uani 0.50 1 d PG D 1
H56 H 0.1768 0.6215 0.8654 0.064 Uiso 0.50 1 calc PR D 1
C57 C 0.0650(12) 0.6776(7) 0.8303(12) 0.057(6) Uani 0.50 1 d PG D 1
H57 H 0.1068 0.7052 0.8286 0.068 Uiso 0.50 1 calc PR D 1
C58 C -0.0377(12) 0.6870(5) 0.8111(10) 0.070(8) Uani 0.50 1 d PG D 1
H58 H -0.0661 0.7210 0.7961 0.084 Uiso 0.50 1 calc PR D 1
C59 C -0.0989(11) 0.6468(6) 0.8137(10) 0.059(7) Uani 0.50 1 d PG D 1
H59 H -0.1691 0.6532 0.8005 0.071 Uiso 0.50 1 calc PR D 1
C60 C -0.0573(15) 0.5971(6) 0.8356(11) 0.050(5) Uani 0.50 1 d PG D 1
H60 H -0.0991 0.5695 0.8374 0.059 Uiso 0.50 1 calc PR D 1
C55B C 0.0336(18) 0.5695(8) 0.8580(12) 0.044(6) Uani 0.50 1 d PG D 2
C56B C 0.0864(11) 0.6122(10) 0.8517(12) 0.050(8) Uani 0.50 1 d PG D 2
H56B H 0.1577 0.6096 0.8657 0.060 Uiso 0.50 1 calc PR D 2
C57B C 0.0349(13) 0.6588(8) 0.8251(12) 0.068(7) Uani 0.50 1 d PG D 2
H57B H 0.0710 0.6880 0.8208 0.081 Uiso 0.50 1 calc PR D 2
C58B C -0.0693(12) 0.6627(6) 0.8047(9) 0.055(7) Uani 0.50 1 d PG D 2
H58B H -0.1045 0.6945 0.7864 0.066 Uiso 0.50 1 calc PR D 2
C59B C -0.1221(11) 0.6199(7) 0.8109(10) 0.064(7) Uani 0.50 1 d PG D 2
H59B H -0.1934 0.6226 0.7970 0.076 Uiso 0.50 1 calc PR D 2
C60B C -0.0706(18) 0.5733(7) 0.8376(12) 0.074(8) Uani 0.50 1 d PG D 2
H60B H -0.1067 0.5441 0.8419 0.088 Uiso 0.50 1 calc PR D 2
C61 C 0.1114(3) 0.5214(2) 0.96377(15) 0.062(2) Uani 1 1 d G D .
C62 C 0.1284(3) 0.5707(2) 0.9912(2) 0.075(3) Uani 1 1 d G . .
H62 H 0.1244 0.6021 0.9698 0.090 Uiso 1 1 calc R D .
C63 C 0.1512(3) 0.5740(2) 1.0500(2) 0.089(3) Uani 1 1 d G D .
H63 H 0.1629 0.6077 1.0688 0.107 Uiso 1 1 calc R . .
C64 C 0.1571(3) 0.5281(3) 1.08139(15) 0.088(3) Uani 1 1 d G . .
H64 H 0.1727 0.5304 1.1216 0.105 Uiso 1 1 calc R D .
C65 C 0.1401(3) 0.4788(2) 1.0539(2) 0.083(3) Uani 1 1 d G D .
H65 H 0.1441 0.4474 1.0754 0.100 Uiso 1 1 calc R . .
C66 C 0.1173(3) 0.47547(19) 0.9951(2) 0.081(3) Uani 1 1 d G . .
H66 H 0.1057 0.4418 0.9764 0.097 Uiso 1 1 calc R D .
C67 C 0.0070(5) 0.4647(4) 0.8524(3) 0.091(3) Uani 1 1 d . D .
H67A H 0.0070 0.4403 0.8825 0.110 Uiso 1 1 calc R . .
H67B H -0.0612 0.4814 0.8314 0.110 Uiso 1 1 calc R . .
C68 C 0.0235(5) 0.4327(3) 0.8089(3) 0.077(3) Uani 1 1 d . D .
H68A H -0.0053 0.4524 0.7711 0.092 Uiso 1 1 calc R . .
H68B H -0.0148 0.3989 0.8013 0.092 Uiso 1 1 calc R . .
C69 C 0.1538(3) 0.39972(17) 0.76265(15) 0.0426(15) Uani 1 1 d G D .
C70 C 0.0713(3) 0.37251(17) 0.71869(19) 0.0586(19) Uani 1 1 d G . .
H70 H 0.0130 0.3655 0.7231 0.070 Uiso 1 1 calc R D .
C71 C 0.0740(3) 0.35560(17) 0.66827(16) 0.070(2) Uani 1 1 d G D .
H71 H 0.0175 0.3370 0.6382 0.084 Uiso 1 1 calc R . .
C72 C 0.1592(4) 0.36589(18) 0.66181(16) 0.067(2) Uani 1 1 d G . .
H72 H 0.1610 0.3543 0.6273 0.080 Uiso 1 1 calc R D .
C73 C 0.2418(3) 0.39309(18) 0.7058(2) 0.065(2) Uani 1 1 d G D .
H73 H 0.3000 0.4001 0.7014 0.078 Uiso 1 1 calc R . .
C74 C 0.2391(3) 0.41001(16) 0.75620(17) 0.0550(18) Uani 1 1 d G . .
H74 H 0.2955 0.4286 0.7862 0.066 Uiso 1 1 calc R D .
C75 C 0.1742(14) 0.3598(6) 0.8712(5) 0.054(4) Uani 0.54(3) 1 d PG D 1
C76 C 0.1197(17) 0.3496(6) 0.9010(6) 0.077(6) Uani 0.54(3) 1 d PG D 1
H76 H 0.0664 0.3729 0.8963 0.092 Uiso 0.54(3) 1 calc PR D 1
C77 C 0.143(2) 0.3055(7) 0.9375(6) 0.089(9) Uani 0.54(3) 1 d PG D 1
H77 H 0.1057 0.2985 0.9579 0.107 Uiso 0.54(3) 1 calc PR D 1
C78 C 0.221(2) 0.2714(6) 0.9443(6) 0.093(14) Uani 0.54(3) 1 d PG D 1
H78 H 0.2370 0.2412 0.9693 0.112 Uiso 0.54(3) 1 calc PR D 1
C79 C 0.2756(15) 0.2815(6) 0.9146(8) 0.098(9) Uani 0.54(3) 1 d PG D 1
H79 H 0.3289 0.2582 0.9193 0.118 Uiso 0.54(3) 1 calc PR D 1
C80 C 0.2522(12) 0.3257(6) 0.8780(7) 0.067(7) Uani 0.54(3) 1 d PG D 1
H80 H 0.2895 0.3326 0.8577 0.080 Uiso 0.54(3) 1 calc PR D 1
C75B C 0.1975(15) 0.3458(7) 0.8682(7) 0.054(4) Uani 0.46(3) 1 d PG D 2
C76B C 0.1763(16) 0.3318(8) 0.9131(7) 0.063(7) Uani 0.46(3) 1 d PG D 2
H76B H 0.1354 0.3544 0.9226 0.076 Uiso 0.46(3) 1 calc PR D 2
C77B C 0.2148(18) 0.2848(9) 0.9442(6) 0.082(11) Uani 0.46(3) 1 d PG D 2
H77B H 0.2003 0.2752 0.9749 0.098 Uiso 0.46(3) 1 calc PR D 2
C78B C 0.2746(15) 0.2517(8) 0.9304(9) 0.083(10) Uani 0.46(3) 1 d PG D 2
H78B H 0.3010 0.2196 0.9516 0.100 Uiso 0.46(3) 1 calc PR D 2
C79B C 0.2958(13) 0.2657(7) 0.8854(11) 0.088(8) Uani 0.46(3) 1 d PG D 2
H79B H 0.3367 0.2432 0.8759 0.105 Uiso 0.46(3) 1 calc PR D 2
C80B C 0.2572(15) 0.3128(7) 0.8543(9) 0.069(7) Uani 0.46(3) 1 d PG D 2
H80B H 0.2717 0.3224 0.8236 0.083 Uiso 0.46(3) 1 calc PR D 2
P5 P 0.34363(18) 0.37070(9) 0.56687(9) 0.0700(6) Uani 1 1 d U . .
F1 F 0.3596(4) 0.42563(18) 0.5473(3) 0.1189(16) Uani 1 1 d U E .
F2 F 0.3540(10) 0.4190(5) 0.6196(5) 0.122(3) Uani 0.48 1 d PU E 1
F3 F 0.2388(10) 0.3716(7) 0.5414(7) 0.109(3) Uani 0.48 1 d PU E 1
F4 F 0.4731(8) 0.3787(6) 0.6025(5) 0.118(3) Uani 0.48 1 d PU E 1
F5 F 0.3588(11) 0.3466(5) 0.5179(6) 0.109(3) Uani 0.48 1 d PU E 1
F6 F 0.3768(12) 0.3347(6) 0.6221(7) 0.120(4) Uani 0.48 1 d PU E 1
F2B F 0.3852(10) 0.3699(5) 0.6307(4) 0.105(3) Uani 0.52 1 d PU E 2
F3B F 0.2407(10) 0.3882(6) 0.5671(7) 0.124(3) Uani 0.52 1 d PU E 2
F4B F 0.4177(11) 0.3398(5) 0.5576(6) 0.111(3) Uani 0.52 1 d PU E 2
F5B F 0.2641(11) 0.3673(5) 0.4948(4) 0.142(3) Uani 0.52 1 d PU E 2
F6B F 0.3066(8) 0.3079(3) 0.5669(4) 0.101(2) Uani 0.52 1 d PU E 2
P6 P 0.41609(17) 0.83413(9) 0.60114(12) 0.0817(7) Uani 1 1 d U . .
F7 F 0.3970(3) 0.89555(16) 0.6000(2) 0.0861(12) Uani 1 1 d U F .
F8 F 0.5246(4) 0.8476(2) 0.6548(3) 0.1392(19) Uani 1 1 d U F .
F9 F 0.4802(12) 0.8319(6) 0.5691(7) 0.115(4) Uani 0.55 1 d PU F 1
F10 F 0.3135(7) 0.8160(4) 0.5653(6) 0.110(3) Uani 0.55 1 d PU F 1
F11 F 0.3942(11) 0.8319(5) 0.6604(5) 0.136(3) Uani 0.55 1 d PU F 1
F12 F 0.4587(8) 0.7777(4) 0.6278(6) 0.134(3) Uani 0.55 1 d PU F 1
F9B F 0.4503(15) 0.8490(6) 0.5536(8) 0.096(3) Uani 0.45 1 d PU F 2
F10B F 0.3135(9) 0.8398(4) 0.5273(5) 0.100(3) Uani 0.45 1 d PU F 2
F11B F 0.3295(10) 0.8275(5) 0.6167(7) 0.099(3) Uani 0.45 1 d PU F 2
F12B F 0.4041(10) 0.7732(4) 0.5778(6) 0.094(3) Uani 0.45 1 d PU F 2
N1S N 0.2125(7) 0.8916(3) 0.7087(4) 0.116(3) Uiso 1 1 d DU . .
C1S C 0.2941(8) 0.8909(4) 0.7291(4) 0.105(3) Uiso 1 1 d DU . .
C2S C 0.4059(10) 0.8869(5) 0.7577(6) 0.184(5) Uiso 1 1 d DU . .
H2S1 H 0.4257 0.8494 0.7620 0.276 Uiso 1 1 calc R . .
H2S2 H 0.4359 0.9035 0.7968 0.276 Uiso 1 1 calc R . .
H2S3 H 0.4304 0.9051 0.7335 0.276 Uiso 1 1 calc R . .
N2S N -0.1926(15) 0.3446(8) 0.5898(9) 0.150(7) Uiso 0.50 1 d PU G 1
C3S C -0.2404(16) 0.3547(8) 0.6110(9) 0.104(6) Uiso 0.50 1 d PU G 1
C4S C -0.3149(13) 0.3712(7) 0.6232(8) 0.092(5) Uiso 0.50 1 d PU G 1
H4S1 H -0.3404 0.4060 0.6050 0.138 Uiso 0.50 1 calc PR G 1
H4S2 H -0.2869 0.3740 0.6661 0.138 Uiso 0.50 1 calc PR G 1
H4S3 H -0.3709 0.3455 0.6074 0.138 Uiso 0.50 1 calc PR G 1
N3S N 0.6524(14) 0.7435(8) 0.7874(9) 0.125(6) Uiso 0.499(10) 1 d PDU H 1
C5S C 0.6610(14) 0.7382(7) 0.7500(8) 0.082(5) Uiso 0.499(10) 1 d PDU H 1
C6S C 0.6668(17) 0.7073(8) 0.7000(9) 0.134(8) Uiso 0.499(10) 1 d PDU H 1
H6S1 H 0.6534 0.6696 0.7027 0.201 Uiso 0.499(10) 1 calc PR H 1
H6S2 H 0.7349 0.7115 0.7041 0.201 Uiso 0.499(10) 1 calc PR H 1
H6S3 H 0.6157 0.7213 0.6617 0.201 Uiso 0.499(10) 1 calc PR H 1
N4S N 0.6877(18) 0.6966(9) 0.8480(9) 0.184(9) Uiso 0.501(10) 1 d PDU H 2
C7S C 0.6826(15) 0.7047(9) 0.8071(8) 0.097(5) Uiso 0.501(10) 1 d PDU H 2
C8S C 0.6660(12) 0.6963(7) 0.7448(7) 0.075(5) Uiso 0.501(10) 1 d PDU H 2
H8S1 H 0.7244 0.6772 0.7466 0.113 Uiso 0.501(10) 1 calc PR H 2
H8S2 H 0.6590 0.7308 0.7257 0.113 Uiso 0.501(10) 1 calc PR H 2
H8S3 H 0.6039 0.6754 0.7220 0.113 Uiso 0.501(10) 1 calc PR H 2
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'
F F 0.0171 0.0103 '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'
Mo Mo -1.6832 0.6857 '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'
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 Mo1 C2 122.2(3) . . ?
C15 Mo1 C7 89.3(2) . . ?
C2 Mo1 C7 65.6(3) . . ?
C15 Mo1 C5 131.5(2) . . ?
C2 Mo1 C5 85.9(3) . . ?
C7 Mo1 C5 65.7(3) . . ?
C15 Mo1 C1 97.0(3) . . ?
C2 Mo1 C1 35.2(3) . . ?
C7 Mo1 C1 34.7(3) . . ?
C5 Mo1 C1 85.3(3) . . ?
C15 Mo1 C6 103.2(2) . . ?
C2 Mo1 C6 85.2(3) . . ?
C7 Mo1 C6 34.8(3) . . ?
C5 Mo1 C6 35.0(2) . . ?
C1 Mo1 C6 65.3(3) . . ?
C15 Mo1 C3 157.1(3) . . ?
C2 Mo1 C3 36.1(3) . . ?
C7 Mo1 C3 85.3(3) . . ?
C5 Mo1 C3 65.5(2) . . ?
C1 Mo1 C3 66.6(3) . . ?
C6 Mo1 C3 84.8(2) . . ?
C15 Mo1 C4 166.1(3) . . ?
C2 Mo1 C4 66.2(3) . . ?
C7 Mo1 C4 84.5(2) . . ?
C5 Mo1 C4 34.7(2) . . ?
C1 Mo1 C4 85.0(2) . . ?
C6 Mo1 C4 65.0(2) . . ?
C3 Mo1 C4 34.6(2) . . ?
C15 Mo1 P2 83.72(18) . . ?
C2 Mo1 P2 88.6(2) . . ?
C7 Mo1 P2 144.1(3) . . ?
C5 Mo1 P2 140.25(17) . . ?
C1 Mo1 P2 111.3(3) . . ?
C6 Mo1 P2 172.44(16) . . ?
C3 Mo1 P2 87.67(19) . . ?
C4 Mo1 P2 108.48(18) . . ?
C15 Mo1 P1 82.60(16) . . ?
C2 Mo1 P1 151.9(3) . . ?
C7 Mo1 P1 133.4(3) . . ?
C5 Mo1 P1 85.99(16) . . ?
C1 Mo1 P1 168.0(3) . . ?
C6 Mo1 P1 103.0(2) . . ?
C3 Mo1 P1 116.9(2) . . ?
C4 Mo1 P1 92.60(17) . . ?
P2 Mo1 P1 80.67(6) . . ?
C18 Mo2 C8 121.8(3) . . ?
C18 Mo2 C11 134.4(3) . . ?
C8 Mo2 C11 86.0(3) . . ?
C18 Mo2 C13 91.5(2) . . ?
C8 Mo2 C13 65.9(3) . . ?
C11 Mo2 C13 66.1(3) . . ?
C18 Mo2 C14 98.1(3) . . ?
C8 Mo2 C14 34.9(3) . . ?
C11 Mo2 C14 85.8(3) . . ?
C13 Mo2 C14 35.3(2) . . ?
C18 Mo2 C12 106.2(2) . . ?
C8 Mo2 C12 85.0(2) . . ?
C11 Mo2 C12 35.4(2) . . ?
C13 Mo2 C12 34.7(2) . . ?
C14 Mo2 C12 65.5(3) . . ?
C18 Mo2 C9 155.3(3) . . ?
C8 Mo2 C9 34.9(3) . . ?
C11 Mo2 C9 65.2(3) . . ?
C13 Mo2 C9 84.0(2) . . ?
C14 Mo2 C9 64.8(3) . . ?
C12 Mo2 C9 83.7(3) . . ?
C18 Mo2 C10 169.3(3) . . ?
C8 Mo2 C10 65.4(3) . . ?
C11 Mo2 C10 35.2(3) . . ?
C13 Mo2 C10 84.6(2) . . ?
C14 Mo2 C10 84.5(3) . . ?
C12 Mo2 C10 65.4(3) . . ?
C9 Mo2 C10 34.2(3) . . ?
C18 Mo2 P4 80.40(18) . . ?
C8 Mo2 P4 154.0(2) . . ?
C11 Mo2 P4 86.2(2) . . ?
C13 Mo2 P4 131.75(19) . . ?
C14 Mo2 P4 167.0(2) . . ?
C12 Mo2 P4 102.40(19) . . ?
C9 Mo2 P4 120.3(3) . . ?
C10 Mo2 P4 94.7(2) . . ?
C18 Mo2 P3 83.30(16) . . ?
C8 Mo2 P3 88.02(18) . . ?
C11 Mo2 P3 137.3(2) . . ?
C13 Mo2 P3 145.5(2) . . ?
C14 Mo2 P3 111.6(2) . . ?
C12 Mo2 P3 170.26(18) . . ?
C9 Mo2 P3 86.70(19) . . ?
C10 Mo2 P3 105.5(2) . . ?
P4 Mo2 P3 81.13(6) . . ?
C23 Si1 C21 113.1(5) . . ?
C23 Si1 C22 111.2(6) . . ?
C21 Si1 C22 109.5(6) . . ?
C23 Si1 C20 113.8(5) . . ?
C21 Si1 C20 104.4(5) . . ?
C22 Si1 C20 104.4(8) . . ?
C21B Si1B C22B 109.9(10) . . ?
C21B Si1B C23B 109.6(8) . . ?
C22B Si1B C23B 108.6(10) . . ?
C21B Si1B C20 99.0(10) . . ?
C22B Si1B C20 102.8(16) . . ?
C23B Si1B C20 126.0(8) . . ?
C26 Si2 C27 111.2(11) . . ?
C26 Si2 C28 110.3(10) . . ?
C27 Si2 C28 110.2(8) . . ?
C26 Si2 C25 108(2) . . ?
C27 Si2 C25 103.8(9) . . ?
C28 Si2 C25 113.5(10) . . ?
C25 Si2B C26B 100.5(12) . . ?
C25 Si2B C27B 113.7(7) . . ?
C26B Si2B C27B 111.8(8) . . ?
C25 Si2B C28B 107.9(6) . . ?
C26B Si2B C28B 111.0(8) . . ?
C27B Si2B C28B 111.5(7) . . ?
C29 P1 C41 103.0(3) . . ?
C29 P1 C35 101.5(2) . . ?
C41 P1 C35 106.8(3) . . ?
C29 P1 Mo1 119.37(15) . . ?
C41 P1 Mo1 107.4(2) . . ?
C35 P1 Mo1 117.29(14) . . ?
C43 P2 C49 93.9(8) . . ?
C43 P2 C42 101.4(8) . . ?
C49 P2 C42 107.6(3) . . ?
C43 P2 C43B 12.6(9) . . ?
C49 P2 C43B 103.4(3) . . ?
C42 P2 C43B 105.8(4) . . ?
C43 P2 Mo1 125.5(8) . . ?
C49 P2 Mo1 117.22(18) . . ?
C42 P2 Mo1 108.9(2) . . ?
C43B P2 Mo1 113.2(3) . . ?
C55B P3 C67 100.2(10) . . ?
C55B P3 C61 101.1(11) . . ?
C67 P3 C61 104.6(3) . . ?
C55B P3 C55 11.5(15) . . ?
C67 P3 C55 110.3(8) . . ?
C61 P3 C55 102.8(9) . . ?
C55B P3 Mo2 123.3(10) . . ?
C67 P3 Mo2 109.6(3) . . ?
C61 P3 Mo2 115.59(16) . . ?
C55 P3 Mo2 113.4(7) . . ?
C75 P4 C69 107.8(6) . . ?
C75 P4 C68 101.6(7) . . ?
C69 P4 C68 102.6(3) . . ?
C75 P4 C75B 14.2(8) . . ?
C69 P4 C75B 96.0(5) . . ?
C68 P4 C75B 112.6(6) . . ?
C75 P4 Mo2 116.1(5) . . ?
C69 P4 Mo2 118.65(15) . . ?
C68 P4 Mo2 107.8(3) . . ?
C75B P4 Mo2 118.0(6) . . ?
C7 C1 C2 127.8(8) . . ?
C7 C1 Mo1 72.3(5) . . ?
C2 C1 Mo1 71.2(4) . . ?
C7 C1 H1 116.1 . . ?
C2 C1 H1 116.1 . . ?
Mo1 C1 H1 135.5 . . ?
C1 C2 C3 129.1(8) . . ?
C1 C2 Mo1 73.6(4) . . ?
C3 C2 Mo1 73.8(4) . . ?
C1 C2 H2 115.4 . . ?
C3 C2 H2 115.4 . . ?
Mo1 C2 H2 130.8 . . ?
C4 C3 C2 127.2(7) . . ?
C4 C3 Mo1 73.6(4) . . ?
C2 C3 Mo1 70.0(4) . . ?
C4 C3 H3 116.4 . . ?
C2 C3 H3 116.4 . . ?
Mo1 C3 H3 134.6 . . ?
C5 C4 C3 128.5(6) . . ?
C5 C4 Mo1 70.9(3) . . ?
C3 C4 Mo1 71.8(4) . . ?
C5 C4 H4 115.8 . . ?
C3 C4 H4 115.8 . . ?
Mo1 C4 H4 137.5 . . ?
C4 C5 C6 129.0(7) . . ?
C4 C5 Mo1 74.4(4) . . ?
C6 C5 Mo1 73.2(4) . . ?
C4 C5 H5 115.5 . . ?
C6 C5 H5 115.5 . . ?
Mo1 C5 H5 130.3 . . ?
C7 C6 C5 128.2(8) . . ?
C7 C6 Mo1 71.6(5) . . ?
C5 C6 Mo1 71.8(4) . . ?
C7 C6 H6 115.9 . . ?
C5 C6 H6 115.9 . . ?
Mo1 C6 H6 136.0 . . ?
C1 C7 C6 129.9(8) . . ?
C1 C7 Mo1 73.0(5) . . ?
C6 C7 Mo1 73.6(4) . . ?
C1 C7 H7 115.1 . . ?
C6 C7 H7 115.1 . . ?
Mo1 C7 H7 132.7 . . ?
C14 C8 C9 128.4(8) . . ?
C14 C8 Mo2 73.4(4) . . ?
C9 C8 Mo2 74.4(4) . . ?
C14 C8 H8 115.8 . . ?
C9 C8 H8 115.8 . . ?
Mo2 C8 H8 129.5 . . ?
C10 C9 C8 130.5(8) . . ?
C10 C9 Mo2 74.2(4) . . ?
C8 C9 Mo2 70.6(4) . . ?
C10 C9 H9 114.7 . . ?
C8 C9 H9 114.7 . . ?
Mo2 C9 H9 136.2 . . ?
C9 C10 C11 126.5(8) . . ?
C9 C10 Mo2 71.6(4) . . ?
C11 C10 Mo2 69.6(4) . . ?
C9 C10 H10 116.8 . . ?
C11 C10 H10 116.8 . . ?
Mo2 C10 H10 137.5 . . ?
C12 C11 C10 128.1(8) . . ?
C12 C11 Mo2 73.0(4) . . ?
C10 C11 Mo2 75.2(5) . . ?
C12 C11 H11 115.9 . . ?
C10 C11 H11 115.9 . . ?
Mo2 C11 H11 128.8 . . ?
C13 C12 C11 129.1(7) . . ?
C13 C12 Mo2 72.2(4) . . ?
C11 C12 Mo2 71.6(4) . . ?
C13 C12 H12 115.4 . . ?
C11 C12 H12 115.4 . . ?
Mo2 C12 H12 136.3 . . ?
C12 C13 C14 128.7(7) . . ?
C12 C13 Mo2 73.1(4) . . ?
C14 C13 Mo2 72.6(4) . . ?
C12 C13 H13 115.7 . . ?
C14 C13 H13 115.7 . . ?
Mo2 C13 H13 133.0 . . ?
C8 C14 C13 128.1(8) . . ?
C8 C14 Mo2 71.7(4) . . ?
C13 C14 Mo2 72.1(4) . . ?
C8 C14 H14 116.0 . . ?
C13 C14 H14 116.0 . . ?
Mo2 C14 H14 135.2 . . ?
C16 C15 Mo1 179.0(5) . . ?
C15 C16 C24 121.7(6) . . ?
C15 C16 C17 120.2(5) . . ?
C24 C16 C17 118.1(5) . . ?
C18 C17 C19 121.1(6) . . ?
C18 C17 C16 119.7(5) . . ?
C19 C17 C16 119.0(5) . . ?
C17 C18 Mo2 178.2(5) . . ?
C20 C19 C17 176.2(8) . . ?
C19 C20 Si1 167.3(9) . . ?
C19 C20 Si1B 152.8(8) . . ?
Si1 C20 Si1B 39.6(2) . . ?
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 . . ?
Si1B C21B H21D 109.5 . . ?
Si1B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
Si1B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
Si1B C22B H22D 109.5 . . ?
Si1B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
Si1B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
Si1B C23B H23D 109.5 . . ?
Si1B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
Si1B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25 C24 C16 177.1(8) . . ?
C24 C25 Si2B 169.1(8) . . ?
C24 C25 Si2 162.7(8) . . ?
Si2B C25 Si2 26.6(3) . . ?
Si2B C26B H26D 109.5 . . ?
Si2B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
Si2B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
Si2B C27B H27D 109.5 . . ?
Si2B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
Si2B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
Si2B C28B H28D 109.5 . . ?
Si2B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
Si2B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 P1 121.1(2) . . ?
C34 C29 P1 118.9(2) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 P1 118.6(2) . . ?
C40 C35 P1 121.3(2) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C42 C41 P1 113.3(5) . . ?
C42 C41 H41A 108.9 . . ?
P1 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
P1 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 P2 113.8(5) . . ?
C41 C42 H42A 108.8 . . ?
P2 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
P2 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 P2 110.0(13) . . ?
C48 C43 P2 129.9(13) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C44B C43B C48B 120.0 . . ?
C44B C43B P2 124.1(4) . . ?
C48B C43B P2 115.9(4) . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B C46B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C47B C48B C43B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C43B C48B H48B 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 P2 120.5(3) . . ?
C54 C49 P2 119.2(3) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 P3 122.1(11) . . ?
C60 C55 P3 117.8(11) . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C56B C55B C60B 120.0 . . ?
C56B C55B P3 115.9(16) . . ?
C60B C55B P3 124.1(16) . . ?
C55B C56B C57B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C55B C60B H60B 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P3 119.3(3) . . ?
C66 C61 P3 120.0(3) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C68 C67 P3 114.8(5) . . ?
C68 C67 H67A 108.6 . . ?
P3 C67 H67A 108.6 . . ?
C68 C67 H67B 108.6 . . ?
P3 C67 H67B 108.6 . . ?
H67A C67 H67B 107.5 . . ?
C67 C68 P4 114.7(5) . . ?
C67 C68 H68A 108.6 . . ?
P4 C68 H68A 108.6 . . ?
C67 C68 H68B 108.6 . . ?
P4 C68 H68B 108.6 . . ?
H68A C68 H68B 107.6 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 P4 120.9(2) . . ?
C74 C69 P4 118.8(2) . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C76 C75 C80 120.0 . . ?
C76 C75 P4 121.5(9) . . ?
C80 C75 P4 118.1(9) . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C75 120.0 . . ?
C79 C80 H80 120.0 . . ?
C75 C80 H80 120.0 . . ?
C76B C75B C80B 120.0 . . ?
C76B C75B P4 118.9(8) . . ?
C80B C75B P4 120.6(8) . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C76B C77B C78B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C79B C78B C77B 120.0 . . ?
C79B C78B H78B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C80B C79B C78B 120.0 . . ?
C80B C79B H79B 120.0 . . ?
C78B C79B H79B 120.0 . . ?
C79B C80B C75B 120.0 . . ?
C79B C80B H80B 120.0 . . ?
C75B C80B H80B 120.0 . . ?
F3 P5 F2B 107.8(8) . . ?
F3 P5 F4B 135.1(9) . . ?
F2B P5 F4B 103.6(8) . . ?
F3 P5 F5 101.8(8) . . ?
F2B P5 F5 141.9(9) . . ?
F4B P5 F5 38.9(6) . . ?
F3 P5 F1 98.7(8) . . ?
F2B P5 F1 109.7(6) . . ?
F4B P5 F1 100.0(5) . . ?
F5 P5 F1 88.5(6) . . ?
F3 P5 F6 103.4(9) . . ?
F2B P5 F6 34.9(6) . . ?
F4B P5 F6 84.7(7) . . ?
F5 P5 F6 115.0(8) . . ?
F1 P5 F6 142.9(7) . . ?
F3 P5 F3B 28.7(7) . . ?
F2B P5 F3B 83.4(8) . . ?
F4B P5 F3B 161.7(9) . . ?
F5 P5 F3B 130.1(8) . . ?
F1 P5 F3B 93.2(6) . . ?
F6 P5 F3B 92.2(8) . . ?
F3 P5 F5B 55.3(7) . . ?
F2B P5 F5B 162.5(8) . . ?
F4B P5 F5B 88.8(7) . . ?
F5 P5 F5B 50.1(6) . . ?
F1 P5 F5B 79.5(5) . . ?
F6 P5 F5B 137.5(8) . . ?
F3B P5 F5B 81.2(7) . . ?
F3 P5 F6B 73.4(8) . . ?
F2B P5 F6B 87.0(6) . . ?
F4B P5 F6B 77.0(6) . . ?
F5 P5 F6B 78.9(6) . . ?
F1 P5 F6B 163.2(4) . . ?
F6 P5 F6B 53.8(6) . . ?
F3B P5 F6B 86.6(7) . . ?
F5B P5 F6B 83.9(6) . . ?
F3 P5 F4 171.5(8) . . ?
F2B P5 F4 68.8(6) . . ?
F4B P5 F4 53.1(6) . . ?
F5 P5 F4 84.7(6) . . ?
F1 P5 F4 75.8(5) . . ?
F6 P5 F4 78.3(7) . . ?
F3B P5 F4 143.8(7) . . ?
F5B P5 F4 128.6(7) . . ?
F6B P5 F4 113.6(6) . . ?
F3 P5 F2 90.7(7) . . ?
F2B P5 F2 46.2(6) . . ?
F4B P5 F2 134.1(8) . . ?
F5 P5 F2 157.1(7) . . ?
F1 P5 F2 70.5(5) . . ?
F6 P5 F2 79.8(7) . . ?
F3B P5 F2 62.5(6) . . ?
F5B P5 F2 130.3(6) . . ?
F6B P5 F2 123.5(5) . . ?
F4 P5 F2 81.4(6) . . ?
F10 P6 F11B 50.2(6) . . ?
F10 P6 F9 113.1(9) . . ?
F11B P6 F9 163.1(10) . . ?
F10 P6 F7 99.9(5) . . ?
F11B P6 F7 86.6(5) . . ?
F9 P6 F7 100.5(6) . . ?
F10 P6 F12 94.5(6) . . ?
F11B P6 F12 90.2(7) . . ?
F9 P6 F12 88.6(7) . . ?
F7 P6 F12 158.3(6) . . ?
F10 P6 F8 164.2(6) . . ?
F11B P6 F8 115.6(7) . . ?
F9 P6 F8 80.5(7) . . ?
F7 P6 F8 84.6(3) . . ?
F12 P6 F8 77.4(5) . . ?
F10 P6 F9B 102.7(9) . . ?
F11B P6 F9B 148.6(9) . . ?
F9 P6 F9B 22.5(9) . . ?
F7 P6 F9B 83.0(6) . . ?
F12 P6 F9B 109.7(8) . . ?
F8 P6 F9B 92.8(8) . . ?
F10 P6 F12B 64.4(6) . . ?
F11B P6 F12B 92.3(6) . . ?
F9 P6 F12B 75.6(7) . . ?
F7 P6 F12B 159.3(5) . . ?
F12 P6 F12B 42.2(5) . . ?
F8 P6 F12B 114.2(5) . . ?
F9B P6 F12B 87.3(7) . . ?
F10 P6 F11 87.7(6) . . ?
F11B P6 F11 38.3(6) . . ?
F9 P6 F11 156.2(8) . . ?
F7 P6 F11 86.4(5) . . ?
F12 P6 F11 78.0(7) . . ?
F8 P6 F11 77.5(5) . . ?
F9B P6 F11 166.3(8) . . ?
F12B P6 F11 105.4(6) . . ?
F10 P6 F10B 39.9(5) . . ?
F11B P6 F10B 83.6(7) . . ?
F9 P6 F10B 82.4(8) . . ?
F7 P6 F10B 81.2(4) . . ?
F12 P6 F10B 119.8(6) . . ?
F8 P6 F10B 155.4(5) . . ?
F9B P6 F10B 65.6(8) . . ?
F12B P6 F10B 78.2(6) . . ?
F11 P6 F10B 121.3(6) . . ?
N1S C1S C2S 176.8(13) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 166(2) . . ?
N3S C5S C6S 157(2) . . ?
N4S C7S C8S 160(3) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 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 C15 1.916(6) . ?
Mo1 C2 2.277(7) . ?
Mo1 C7 2.299(7) . ?
Mo1 C5 2.305(6) . ?
Mo1 C1 2.308(7) . ?
Mo1 C6 2.324(7) . ?
Mo1 C3 2.327(6) . ?
Mo1 C4 2.350(6) . ?
Mo1 P2 2.4938(19) . ?
Mo1 P1 2.4941(16) . ?
Mo2 C18 1.918(6) . ?
Mo2 C8 2.280(7) . ?
Mo2 C11 2.289(7) . ?
Mo2 C13 2.296(6) . ?
Mo2 C14 2.302(7) . ?
Mo2 C12 2.306(6) . ?
Mo2 C9 2.328(7) . ?
Mo2 C10 2.361(7) . ?
Mo2 P4 2.4833(18) . ?
Mo2 P3 2.4874(18) . ?
Si1 C23 1.843(10) . ?
Si1 C21 1.849(9) . ?
Si1 C22 1.873(10) . ?
Si1 C20 1.886(7) . ?
Si1B C21B 1.862(12) . ?
Si1B C22B 1.871(14) . ?
Si1B C23B 1.876(13) . ?
Si1B C20 2.039(9) . ?
Si2 C26 1.854(15) . ?
Si2 C27 1.859(13) . ?
Si2 C28 1.881(14) . ?
Si2 C25 1.963(10) . ?
Si2B C25 1.847(8) . ?
Si2B C26B 1.848(12) . ?
Si2B C27B 1.861(12) . ?
Si2B C28B 1.868(12) . ?
P1 C29 1.819(3) . ?
P1 C41 1.831(6) . ?
P1 C35 1.840(3) . ?
P2 C43 1.745(14) . ?
P2 C49 1.818(4) . ?
P2 C42 1.835(7) . ?
P2 C43B 1.859(5) . ?
P3 C55B 1.636(15) . ?
P3 C67 1.829(8) . ?
P3 C61 1.838(4) . ?
P3 C55 1.997(13) . ?
P4 C75 1.706(10) . ?
P4 C69 1.827(3) . ?
P4 C68 1.837(7) . ?
P4 C75B 1.974(15) . ?
C1 C7 1.374(12) . ?
C1 C2 1.388(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.429(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C14 1.374(10) . ?
C8 C9 1.384(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.338(7) . ?
C16 C24 1.423(8) . ?
C16 C17 1.492(8) . ?
C17 C18 1.340(7) . ?
C17 C19 1.435(8) . ?
C19 C20 1.187(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 C25 1.192(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.492(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C43B C44B 1.3900 . ?
C43B C48B 1.3900 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B H60B 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.500(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C75B C76B 1.3900 . ?
C75B C80B 1.3900 . ?
C76B C77B 1.3900 . ?
C76B H76B 0.9500 . ?
C77B C78B 1.3900 . ?
C77B H77B 0.9500 . ?
C78B C79B 1.3900 . ?
C78B H78B 0.9500 . ?
C79B C80B 1.3900 . ?
C79B H79B 0.9500 . ?
C80B H80B 0.9500 . ?
P5 F3 1.379(13) . ?
P5 F2B 1.456(10) . ?
P5 F4B 1.466(10) . ?
P5 F5 1.517(11) . ?
P5 F1 1.530(5) . ?
P5 F6 1.555(12) . ?
P5 F3B 1.607(12) . ?
P5 F5B 1.658(10) . ?
P5 F6B 1.676(9) . ?
P5 F4 1.710(11) . ?
P5 F2 1.777(11) . ?
P6 F10 1.432(9) . ?
P6 F11B 1.540(11) . ?
P6 F9 1.541(15) . ?
P6 F7 1.570(5) . ?
P6 F12 1.572(10) . ?
P6 F8 1.582(6) . ?
P6 F9B 1.588(17) . ?
P6 F12B 1.627(11) . ?
P6 F11 1.715(11) . ?
P6 F10B 1.787(12) . ?
N1S C1S 1.072(10) . ?
C1S C2S 1.471(12) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.12(2) . ?
C3S C4S 1.36(2) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.042(15) . ?
C5S C6S 1.546(13) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N4S C7S 1.043(16) . ?
C7S C8S 1.520(16) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 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
C15 Mo1 P1 C29 47.8(2) . . . . ?
C2 Mo1 P1 C29 -158.5(5) . . . . ?
C7 Mo1 P1 C29 -34.2(3) . . . . ?
C5 Mo1 P1 C29 -85.0(2) . . . . ?
C1 Mo1 P1 C29 -40.9(10) . . . . ?
C6 Mo1 P1 C29 -54.1(2) . . . . ?
C3 Mo1 P1 C29 -144.8(3) . . . . ?
C4 Mo1 P1 C29 -119.1(2) . . . . ?
P2 Mo1 P1 C29 132.61(18) . . . . ?
C15 Mo1 P1 C41 -68.7(3) . . . . ?
C2 Mo1 P1 C41 85.0(5) . . . . ?
C7 Mo1 P1 C41 -150.7(4) . . . . ?
C5 Mo1 P1 C41 158.5(3) . . . . ?
C1 Mo1 P1 C41 -157.4(10) . . . . ?
C6 Mo1 P1 C41 -170.6(3) . . . . ?
C3 Mo1 P1 C41 98.7(3) . . . . ?
C4 Mo1 P1 C41 124.4(3) . . . . ?
P2 Mo1 P1 C41 16.1(3) . . . . ?
C15 Mo1 P1 C35 171.1(2) . . . . ?
C2 Mo1 P1 C35 -35.2(5) . . . . ?
C7 Mo1 P1 C35 89.0(3) . . . . ?
C5 Mo1 P1 C35 38.3(2) . . . . ?
C1 Mo1 P1 C35 82.4(10) . . . . ?
C6 Mo1 P1 C35 69.1(2) . . . . ?
C3 Mo1 P1 C35 -21.6(3) . . . . ?
C4 Mo1 P1 C35 4.2(2) . . . . ?
P2 Mo1 P1 C35 -104.12(17) . . . . ?
C15 Mo1 P2 C43 -152.8(9) . . . . ?
C2 Mo1 P2 C43 -30.2(10) . . . . ?
C7 Mo1 P2 C43 -72.7(10) . . . . ?
C5 Mo1 P2 C43 51.7(10) . . . . ?
C1 Mo1 P2 C43 -57.8(10) . . . . ?
C6 Mo1 P2 C43 4(2) . . . . ?
C3 Mo1 P2 C43 6.0(9) . . . . ?
C4 Mo1 P2 C43 34.1(9) . . . . ?
P1 Mo1 P2 C43 123.7(9) . . . . ?
C15 Mo1 P2 C49 -35.4(2) . . . . ?
C2 Mo1 P2 C49 87.3(3) . . . . ?
C7 Mo1 P2 C49 44.8(4) . . . . ?
C5 Mo1 P2 C49 169.1(3) . . . . ?
C1 Mo1 P2 C49 59.7(3) . . . . ?
C6 Mo1 P2 C49 121.5(17) . . . . ?
C3 Mo1 P2 C49 123.4(3) . . . . ?
C4 Mo1 P2 C49 151.5(3) . . . . ?
P1 Mo1 P2 C49 -118.85(19) . . . . ?
C15 Mo1 P2 C42 87.1(3) . . . . ?
C2 Mo1 P2 C42 -150.3(4) . . . . ?
C7 Mo1 P2 C42 167.2(4) . . . . ?
C5 Mo1 P2 C42 -68.5(4) . . . . ?
C1 Mo1 P2 C42 -177.9(4) . . . . ?
C6 Mo1 P2 C42 -116.1(17) . . . . ?
C3 Mo1 P2 C42 -114.2(4) . . . . ?
C4 Mo1 P2 C42 -86.1(4) . . . . ?
P1 Mo1 P2 C42 3.6(3) . . . . ?
C15 Mo1 P2 C43B -155.6(3) . . . . ?
C2 Mo1 P2 C43B -33.0(4) . . . . ?
C7 Mo1 P2 C43B -75.5(4) . . . . ?
C5 Mo1 P2 C43B 48.8(4) . . . . ?
C1 Mo1 P2 C43B -60.6(4) . . . . ?
C6 Mo1 P2 C43B 1.2(17) . . . . ?
C3 Mo1 P2 C43B 3.1(3) . . . . ?
C4 Mo1 P2 C43B 31.2(3) . . . . ?
P1 Mo1 P2 C43B 120.9(3) . . . . ?
C18 Mo2 P3 C55B -34.2(13) . . . . ?
C8 Mo2 P3 C55B 88.2(13) . . . . ?
C11 Mo2 P3 C55B 170.1(13) . . . . ?
C13 Mo2 P3 C55B 48.6(13) . . . . ?
C14 Mo2 P3 C55B 61.8(13) . . . . ?
C12 Mo2 P3 C55B 132.4(17) . . . . ?
C9 Mo2 P3 C55B 123.1(13) . . . . ?
C10 Mo2 P3 C55B 152.0(13) . . . . ?
P4 Mo2 P3 C55B -115.5(13) . . . . ?
C18 Mo2 P3 C67 83.1(4) . . . . ?
C8 Mo2 P3 C67 -154.6(4) . . . . ?
C11 Mo2 P3 C67 -72.7(4) . . . . ?
C13 Mo2 P3 C67 165.9(4) . . . . ?
C14 Mo2 P3 C67 179.1(4) . . . . ?
C12 Mo2 P3 C67 -110.3(12) . . . . ?
C9 Mo2 P3 C67 -119.6(4) . . . . ?
C10 Mo2 P3 C67 -90.7(4) . . . . ?
P4 Mo2 P3 C67 1.8(3) . . . . ?
C18 Mo2 P3 C61 -159.1(3) . . . . ?
C8 Mo2 P3 C61 -36.7(3) . . . . ?
C11 Mo2 P3 C61 45.2(4) . . . . ?
C13 Mo2 P3 C61 -76.2(4) . . . . ?
C14 Mo2 P3 C61 -63.0(3) . . . . ?
C12 Mo2 P3 C61 7.6(13) . . . . ?
C9 Mo2 P3 C61 -1.7(4) . . . . ?
C10 Mo2 P3 C61 27.2(3) . . . . ?
P4 Mo2 P3 C61 119.7(2) . . . . ?
C18 Mo2 P3 C55 -40.8(10) . . . . ?
C8 Mo2 P3 C55 81.6(10) . . . . ?
C11 Mo2 P3 C55 163.5(10) . . . . ?
C13 Mo2 P3 C55 42.1(10) . . . . ?
C14 Mo2 P3 C55 55.3(10) . . . . ?
C12 Mo2 P3 C55 125.9(15) . . . . ?
C9 Mo2 P3 C55 116.6(10) . . . . ?
C10 Mo2 P3 C55 145.5(10) . . . . ?
P4 Mo2 P3 C55 -122.0(9) . . . . ?
C18 Mo2 P4 C75 177.4(8) . . . . ?
C8 Mo2 P4 C75 -31.5(9) . . . . ?
C11 Mo2 P4 C75 41.2(8) . . . . ?
C13 Mo2 P4 C75 94.1(8) . . . . ?
C14 Mo2 P4 C75 93.1(11) . . . . ?
C12 Mo2 P4 C75 72.8(8) . . . . ?
C9 Mo2 P4 C75 -17.1(8) . . . . ?
C10 Mo2 P4 C75 7.0(8) . . . . ?
P3 Mo2 P4 C75 -97.9(8) . . . . ?
C18 Mo2 P4 C69 46.5(2) . . . . ?
C8 Mo2 P4 C69 -162.5(4) . . . . ?
C11 Mo2 P4 C69 -89.7(3) . . . . ?
C13 Mo2 P4 C69 -36.9(3) . . . . ?
C14 Mo2 P4 C69 -37.8(9) . . . . ?
C12 Mo2 P4 C69 -58.1(3) . . . . ?
C9 Mo2 P4 C69 -148.0(3) . . . . ?
C10 Mo2 P4 C69 -123.9(3) . . . . ?
P3 Mo2 P4 C69 131.14(18) . . . . ?
C18 Mo2 P4 C68 -69.4(3) . . . . ?
C8 Mo2 P4 C68 81.6(5) . . . . ?
C11 Mo2 P4 C68 154.3(4) . . . . ?
C13 Mo2 P4 C68 -152.8(4) . . . . ?
C14 Mo2 P4 C68 -153.7(9) . . . . ?
C12 Mo2 P4 C68 -174.0(3) . . . . ?
C9 Mo2 P4 C68 96.1(4) . . . . ?
C10 Mo2 P4 C68 120.2(4) . . . . ?
P3 Mo2 P4 C68 15.2(3) . . . . ?
C18 Mo2 P4 C75B 161.7(6) . . . . ?
C8 Mo2 P4 C75B -47.3(7) . . . . ?
C11 Mo2 P4 C75B 25.4(6) . . . . ?
C13 Mo2 P4 C75B 78.3(6) . . . . ?
C14 Mo2 P4 C75B 77.4(10) . . . . ?
C12 Mo2 P4 C75B 57.1(6) . . . . ?
C9 Mo2 P4 C75B -32.9(6) . . . . ?
C10 Mo2 P4 C75B -8.7(6) . . . . ?
P3 Mo2 P4 C75B -113.7(6) . . . . ?
C15 Mo1 C1 C7 -78.7(5) . . . . ?
C2 Mo1 C1 C7 142.1(8) . . . . ?
C5 Mo1 C1 C7 52.6(5) . . . . ?
C6 Mo1 C1 C7 22.7(4) . . . . ?
C3 Mo1 C1 C7 117.9(5) . . . . ?
C4 Mo1 C1 C7 87.5(5) . . . . ?
P2 Mo1 C1 C7 -164.6(4) . . . . ?
P1 Mo1 C1 C7 8.5(14) . . . . ?
C15 Mo1 C1 C2 139.3(5) . . . . ?
C7 Mo1 C1 C2 -142.1(8) . . . . ?
C5 Mo1 C1 C2 -89.5(5) . . . . ?
C6 Mo1 C1 C2 -119.4(5) . . . . ?
C3 Mo1 C1 C2 -24.2(5) . . . . ?
C4 Mo1 C1 C2 -54.6(5) . . . . ?
P2 Mo1 C1 C2 53.3(5) . . . . ?
P1 Mo1 C1 C2 -133.6(10) . . . . ?
C7 C1 C2 C3 4.3(13) . . . . ?
Mo1 C1 C2 C3 52.1(7) . . . . ?
C7 C1 C2 Mo1 -47.8(8) . . . . ?
C15 Mo1 C2 C1 -50.0(6) . . . . ?
C7 Mo1 C2 C1 22.6(5) . . . . ?
C5 Mo1 C2 C1 87.7(5) . . . . ?
C6 Mo1 C2 C1 52.6(5) . . . . ?
C3 Mo1 C2 C1 140.4(8) . . . . ?
C4 Mo1 C2 C1 117.4(6) . . . . ?
P2 Mo1 C2 C1 -131.6(5) . . . . ?
P1 Mo1 C2 C1 161.3(5) . . . . ?
C15 Mo1 C2 C3 169.7(4) . . . . ?
C7 Mo1 C2 C3 -117.8(5) . . . . ?
C5 Mo1 C2 C3 -52.6(5) . . . . ?
C1 Mo1 C2 C3 -140.4(8) . . . . ?
C6 Mo1 C2 C3 -87.8(5) . . . . ?
C4 Mo1 C2 C3 -23.0(4) . . . . ?
P2 Mo1 C2 C3 88.0(5) . . . . ?
P1 Mo1 C2 C3 20.9(8) . . . . ?
C1 C2 C3 C4 -2.8(12) . . . . ?
Mo1 C2 C3 C4 49.2(6) . . . . ?
C1 C2 C3 Mo1 -52.1(7) . . . . ?
C15 Mo1 C3 C4 -164.1(6) . . . . ?
C2 Mo1 C3 C4 -141.1(7) . . . . ?
C7 Mo1 C3 C4 -87.1(5) . . . . ?
C5 Mo1 C3 C4 -21.7(4) . . . . ?
C1 Mo1 C3 C4 -117.4(5) . . . . ?
C6 Mo1 C3 C4 -52.1(4) . . . . ?
P2 Mo1 C3 C4 128.1(4) . . . . ?
P1 Mo1 C3 C4 49.8(5) . . . . ?
C15 Mo1 C3 C2 -23.0(9) . . . . ?
C7 Mo1 C3 C2 54.0(5) . . . . ?
C5 Mo1 C3 C2 119.4(5) . . . . ?
C1 Mo1 C3 C2 23.6(5) . . . . ?
C6 Mo1 C3 C2 88.9(5) . . . . ?
C4 Mo1 C3 C2 141.1(7) . . . . ?
P2 Mo1 C3 C2 -90.8(5) . . . . ?
P1 Mo1 C3 C2 -169.1(4) . . . . ?
C2 C3 C4 C5 -2.5(11) . . . . ?
Mo1 C3 C4 C5 45.4(6) . . . . ?
C2 C3 C4 Mo1 -47.9(6) . . . . ?
C15 Mo1 C4 C5 9.8(11) . . . . ?
C2 Mo1 C4 C5 -120.0(5) . . . . ?
C7 Mo1 C4 C5 -54.2(5) . . . . ?
C1 Mo1 C4 C5 -89.0(5) . . . . ?
C6 Mo1 C4 C5 -24.0(4) . . . . ?
C3 Mo1 C4 C5 -143.9(6) . . . . ?
P2 Mo1 C4 C5 160.2(3) . . . . ?
P1 Mo1 C4 C5 79.1(4) . . . . ?
C15 Mo1 C4 C3 153.7(9) . . . . ?
C2 Mo1 C4 C3 23.9(5) . . . . ?
C7 Mo1 C4 C3 89.7(5) . . . . ?
C5 Mo1 C4 C3 143.9(6) . . . . ?
C1 Mo1 C4 C3 54.8(5) . . . . ?
C6 Mo1 C4 C3 119.9(5) . . . . ?
P2 Mo1 C4 C3 -56.0(4) . . . . ?
P1 Mo1 C4 C3 -137.0(4) . . . . ?
C3 C4 C5 C6 6.6(11) . . . . ?
Mo1 C4 C5 C6 52.3(6) . . . . ?
C3 C4 C5 Mo1 -45.7(6) . . . . ?
C15 Mo1 C5 C4 -176.9(4) . . . . ?
C2 Mo1 C5 C4 52.6(4) . . . . ?
C7 Mo1 C5 C4 117.7(5) . . . . ?
C1 Mo1 C5 C4 88.0(5) . . . . ?
C6 Mo1 C5 C4 140.0(6) . . . . ?
C3 Mo1 C5 C4 21.6(4) . . . . ?
P2 Mo1 C5 C4 -30.2(5) . . . . ?
P1 Mo1 C5 C4 -100.4(4) . . . . ?
C15 Mo1 C5 C6 43.1(5) . . . . ?
C2 Mo1 C5 C6 -87.4(5) . . . . ?
C7 Mo1 C5 C6 -22.3(4) . . . . ?
C1 Mo1 C5 C6 -52.1(5) . . . . ?
C3 Mo1 C5 C6 -118.4(5) . . . . ?
C4 Mo1 C5 C6 -140.0(6) . . . . ?
P2 Mo1 C5 C6 -170.2(3) . . . . ?
P1 Mo1 C5 C6 119.6(4) . . . . ?
C4 C5 C6 C7 -5.8(11) . . . . ?
Mo1 C5 C6 C7 47.0(6) . . . . ?
C4 C5 C6 Mo1 -52.8(6) . . . . ?
C15 Mo1 C6 C7 69.0(5) . . . . ?
C2 Mo1 C6 C7 -53.0(5) . . . . ?
C5 Mo1 C6 C7 -142.7(7) . . . . ?
C1 Mo1 C6 C7 -22.6(5) . . . . ?
C3 Mo1 C6 C7 -89.2(5) . . . . ?
C4 Mo1 C6 C7 -118.9(5) . . . . ?
P2 Mo1 C6 C7 -87.3(18) . . . . ?
P1 Mo1 C6 C7 154.3(4) . . . . ?
C15 Mo1 C6 C5 -148.3(4) . . . . ?
C2 Mo1 C6 C5 89.8(4) . . . . ?
C7 Mo1 C6 C5 142.7(7) . . . . ?
C1 Mo1 C6 C5 120.1(5) . . . . ?
C3 Mo1 C6 C5 53.5(4) . . . . ?
C4 Mo1 C6 C5 23.8(4) . . . . ?
P2 Mo1 C6 C5 55.4(19) . . . . ?
P1 Mo1 C6 C5 -63.0(4) . . . . ?
C2 C1 C7 C6 -2.8(14) . . . . ?
Mo1 C1 C7 C6 -50.2(8) . . . . ?
C2 C1 C7 Mo1 47.4(8) . . . . ?
C5 C6 C7 C1 2.9(13) . . . . ?
Mo1 C6 C7 C1 50.0(8) . . . . ?
C5 C6 C7 Mo1 -47.0(6) . . . . ?
C15 Mo1 C7 C1 103.3(5) . . . . ?
C2 Mo1 C7 C1 -22.9(5) . . . . ?
C5 Mo1 C7 C1 -119.7(5) . . . . ?
C6 Mo1 C7 C1 -142.1(7) . . . . ?
C3 Mo1 C7 C1 -54.5(5) . . . . ?
C4 Mo1 C7 C1 -89.2(5) . . . . ?
P2 Mo1 C7 C1 25.0(7) . . . . ?
P1 Mo1 C7 C1 -177.6(4) . . . . ?
C15 Mo1 C7 C6 -114.6(5) . . . . ?
C2 Mo1 C7 C6 119.2(5) . . . . ?
C5 Mo1 C7 C6 22.4(4) . . . . ?
C1 Mo1 C7 C6 142.1(7) . . . . ?
C3 Mo1 C7 C6 87.6(5) . . . . ?
C4 Mo1 C7 C6 52.9(5) . . . . ?
P2 Mo1 C7 C6 167.0(3) . . . . ?
P1 Mo1 C7 C6 -35.5(5) . . . . ?
C18 Mo2 C8 C14 -53.0(5) . . . . ?
C11 Mo2 C8 C14 88.4(5) . . . . ?
C13 Mo2 C8 C14 22.9(4) . . . . ?
C12 Mo2 C8 C14 52.9(5) . . . . ?
C9 Mo2 C8 C14 139.1(7) . . . . ?
C10 Mo2 C8 C14 118.1(5) . . . . ?
P4 Mo2 C8 C14 161.2(4) . . . . ?
P3 Mo2 C8 C14 -133.9(4) . . . . ?
C18 Mo2 C8 C9 167.9(4) . . . . ?
C11 Mo2 C8 C9 -50.7(5) . . . . ?
C13 Mo2 C8 C9 -116.2(5) . . . . ?
C14 Mo2 C8 C9 -139.1(7) . . . . ?
C12 Mo2 C8 C9 -86.1(5) . . . . ?
C10 Mo2 C8 C9 -21.0(4) . . . . ?
P4 Mo2 C8 C9 22.1(7) . . . . ?
P3 Mo2 C8 C9 87.1(5) . . . . ?
C14 C8 C9 C10 -6.1(13) . . . . ?
Mo2 C8 C9 C10 47.1(8) . . . . ?
C14 C8 C9 Mo2 -53.2(7) . . . . ?
C18 Mo2 C9 C10 -169.8(5) . . . . ?
C8 Mo2 C9 C10 -144.6(7) . . . . ?
C11 Mo2 C9 C10 -22.8(4) . . . . ?
C13 Mo2 C9 C10 -89.2(5) . . . . ?
C14 Mo2 C9 C10 -120.2(5) . . . . ?
C12 Mo2 C9 C10 -54.3(5) . . . . ?
P4 Mo2 C9 C10 46.4(5) . . . . ?
P3 Mo2 C9 C10 124.1(5) . . . . ?
C18 Mo2 C9 C8 -25.1(8) . . . . ?
C11 Mo2 C9 C8 121.8(5) . . . . ?
C13 Mo2 C9 C8 55.4(5) . . . . ?
C14 Mo2 C9 C8 24.5(4) . . . . ?
C12 Mo2 C9 C8 90.3(5) . . . . ?
C10 Mo2 C9 C8 144.6(7) . . . . ?
P4 Mo2 C9 C8 -169.0(4) . . . . ?
P3 Mo2 C9 C8 -91.3(4) . . . . ?
C8 C9 C10 C11 -0.5(13) . . . . ?
Mo2 C9 C10 C11 45.4(7) . . . . ?
C8 C9 C10 Mo2 -45.9(7) . . . . ?
C18 Mo2 C10 C9 156.4(12) . . . . ?
C8 Mo2 C10 C9 21.4(5) . . . . ?
C11 Mo2 C10 C9 142.3(7) . . . . ?
C13 Mo2 C10 C9 87.3(5) . . . . ?
C14 Mo2 C10 C9 51.8(5) . . . . ?
C12 Mo2 C10 C9 117.4(5) . . . . ?
P4 Mo2 C10 C9 -141.2(5) . . . . ?
P3 Mo2 C10 C9 -59.1(5) . . . . ?
C18 Mo2 C10 C11 14.0(16) . . . . ?
C8 Mo2 C10 C11 -121.0(5) . . . . ?
C13 Mo2 C10 C11 -55.0(5) . . . . ?
C14 Mo2 C10 C11 -90.5(5) . . . . ?
C12 Mo2 C10 C11 -25.0(4) . . . . ?
C9 Mo2 C10 C11 -142.3(7) . . . . ?
P4 Mo2 C10 C11 76.5(5) . . . . ?
P3 Mo2 C10 C11 158.6(4) . . . . ?
C9 C10 C11 C12 7.6(12) . . . . ?
Mo2 C10 C11 C12 53.7(6) . . . . ?
C9 C10 C11 Mo2 -46.1(7) . . . . ?
C18 Mo2 C11 C12 45.1(6) . . . . ?
C8 Mo2 C11 C12 -87.0(5) . . . . ?
C13 Mo2 C11 C12 -21.7(4) . . . . ?
C14 Mo2 C11 C12 -52.1(5) . . . . ?
C9 Mo2 C11 C12 -116.2(5) . . . . ?
C10 Mo2 C11 C12 -138.5(7) . . . . ?
P4 Mo2 C11 C12 117.7(4) . . . . ?
P3 Mo2 C11 C12 -169.7(3) . . . . ?
C18 Mo2 C11 C10 -176.4(4) . . . . ?
C8 Mo2 C11 C10 51.4(5) . . . . ?
C13 Mo2 C11 C10 116.8(5) . . . . ?
C14 Mo2 C11 C10 86.4(5) . . . . ?
C12 Mo2 C11 C10 138.5(7) . . . . ?
C9 Mo2 C11 C10 22.2(5) . . . . ?
P4 Mo2 C11 C10 -103.8(5) . . . . ?
P3 Mo2 C11 C10 -31.3(6) . . . . ?
C10 C11 C12 C13 -7.8(12) . . . . ?
Mo2 C11 C12 C13 46.8(7) . . . . ?
C10 C11 C12 Mo2 -54.6(7) . . . . ?
C18 Mo2 C12 C13 68.2(4) . . . . ?
C8 Mo2 C12 C13 -53.5(5) . . . . ?
C11 Mo2 C12 C13 -143.6(7) . . . . ?
C14 Mo2 C12 C13 -23.4(4) . . . . ?
C9 Mo2 C12 C13 -88.6(5) . . . . ?
C10 Mo2 C12 C13 -118.8(5) . . . . ?
P4 Mo2 C12 C13 151.7(4) . . . . ?
P3 Mo2 C12 C13 -98.0(13) . . . . ?
C18 Mo2 C12 C11 -148.2(5) . . . . ?
C8 Mo2 C12 C11 90.1(5) . . . . ?
C13 Mo2 C12 C11 143.6(7) . . . . ?
C14 Mo2 C12 C11 120.2(5) . . . . ?
C9 Mo2 C12 C11 55.0(5) . . . . ?
C10 Mo2 C12 C11 24.8(5) . . . . ?
P4 Mo2 C12 C11 -64.7(5) . . . . ?
P3 Mo2 C12 C11 45.6(14) . . . . ?
C11 C12 C13 C14 3.4(12) . . . . ?
Mo2 C12 C13 C14 49.9(6) . . . . ?
C11 C12 C13 Mo2 -46.6(7) . . . . ?
C18 Mo2 C13 C12 -116.8(4) . . . . ?
C8 Mo2 C13 C12 118.6(5) . . . . ?
C11 Mo2 C13 C12 22.1(4) . . . . ?
C14 Mo2 C13 C12 141.2(6) . . . . ?
C9 Mo2 C13 C12 87.5(5) . . . . ?
C10 Mo2 C13 C12 53.2(5) . . . . ?
P4 Mo2 C13 C12 -38.4(5) . . . . ?
P3 Mo2 C13 C12 162.8(3) . . . . ?
C18 Mo2 C13 C14 101.9(4) . . . . ?
C8 Mo2 C13 C14 -22.6(4) . . . . ?
C11 Mo2 C13 C14 -119.2(5) . . . . ?
C12 Mo2 C13 C14 -141.2(6) . . . . ?
C9 Mo2 C13 C14 -53.7(5) . . . . ?
C10 Mo2 C13 C14 -88.1(5) . . . . ?
P4 Mo2 C13 C14 -179.6(3) . . . . ?
P3 Mo2 C13 C14 21.6(6) . . . . ?
C9 C8 C14 C13 5.7(12) . . . . ?
Mo2 C8 C14 C13 -47.9(6) . . . . ?
C9 C8 C14 Mo2 53.6(7) . . . . ?
C12 C13 C14 C8 -2.4(11) . . . . ?
Mo2 C13 C14 C8 47.7(6) . . . . ?
C12 C13 C14 Mo2 -50.1(6) . . . . ?
C18 Mo2 C14 C8 136.7(5) . . . . ?
C11 Mo2 C14 C8 -89.0(5) . . . . ?
C13 Mo2 C14 C8 -142.2(7) . . . . ?
C12 Mo2 C14 C8 -119.1(5) . . . . ?
C9 Mo2 C14 C8 -24.5(5) . . . . ?
C10 Mo2 C14 C8 -53.7(5) . . . . ?
P4 Mo2 C14 C8 -141.0(7) . . . . ?
P3 Mo2 C14 C8 50.8(5) . . . . ?
C18 Mo2 C14 C13 -81.1(4) . . . . ?
C8 Mo2 C14 C13 142.2(7) . . . . ?
C11 Mo2 C14 C13 53.2(5) . . . . ?
C12 Mo2 C14 C13 23.0(4) . . . . ?
C9 Mo2 C14 C13 117.7(5) . . . . ?
C10 Mo2 C14 C13 88.4(5) . . . . ?
P4 Mo2 C14 C13 1.2(11) . . . . ?
P3 Mo2 C14 C13 -167.0(4) . . . . ?
C2 Mo1 C15 C16 38(33) . . . . ?
C7 Mo1 C15 C16 -22(33) . . . . ?
C5 Mo1 C15 C16 -78(33) . . . . ?
C1 Mo1 C15 C16 12(33) . . . . ?
C6 Mo1 C15 C16 -55(33) . . . . ?
C3 Mo1 C15 C16 54(33) . . . . ?
C4 Mo1 C15 C16 -86(33) . . . . ?
P2 Mo1 C15 C16 122(33) . . . . ?
P1 Mo1 C15 C16 -156(100) . . . . ?
Mo1 C15 C16 C24 -166(100) . . . . ?
Mo1 C15 C16 C17 14(33) . . . . ?
C15 C16 C17 C18 140.2(6) . . . . ?
C24 C16 C17 C18 -39.8(8) . . . . ?
C15 C16 C17 C19 -44.6(8) . . . . ?
C24 C16 C17 C19 135.4(6) . . . . ?
C19 C17 C18 Mo2 -95(16) . . . . ?
C16 C17 C18 Mo2 80(16) . . . . ?
C8 Mo2 C18 C17 -27(16) . . . . ?
C11 Mo2 C18 C17 -146(15) . . . . ?
C13 Mo2 C18 C17 -89(16) . . . . ?
C14 Mo2 C18 C17 -54(16) . . . . ?
C12 Mo2 C18 C17 -121(16) . . . . ?
C9 Mo2 C18 C17 -10(16) . . . . ?
C10 Mo2 C18 C17 -158(15) . . . . ?
P4 Mo2 C18 C17 139(16) . . . . ?
P3 Mo2 C18 C17 57(16) . . . . ?
C18 C17 C19 C20 62(14) . . . . ?
C16 C17 C19 C20 -113(14) . . . . ?
C17 C19 C20 Si1 47(16) . . . . ?
C17 C19 C20 Si1B -119(14) . . . . ?
C23 Si1 C20 C19 21(3) . . . . ?
C21 Si1 C20 C19 144(3) . . . . ?
C22 Si1 C20 C19 -101(3) . . . . ?
C23 Si1 C20 Si1B -169.1(6) . . . . ?
C21 Si1 C20 Si1B -45.4(4) . . . . ?
C22 Si1 C20 Si1B 69.5(6) . . . . ?
C21B Si1B C20 C19 -132.5(15) . . . . ?
C22B Si1B C20 C19 114.6(17) . . . . ?
C23B Si1B C20 C19 -10.1(17) . . . . ?
C21B Si1B C20 Si1 52.3(8) . . . . ?
C22B Si1B C20 Si1 -60.7(10) . . . . ?
C23B Si1B C20 Si1 174.6(9) . . . . ?
C15 C16 C24 C25 96(15) . . . . ?
C17 C16 C24 C25 -84(15) . . . . ?
C16 C24 C25 Si2B 11(18) . . . . ?
C16 C24 C25 Si2 -129(14) . . . . ?
C26B Si2B C25 C24 -94(4) . . . . ?
C27B Si2B C25 C24 26(4) . . . . ?
C28B Si2B C25 C24 150(4) . . . . ?
C26B Si2B C25 Si2 61.2(11) . . . . ?
C27B Si2B C25 Si2 -179.2(14) . . . . ?
C28B Si2B C25 Si2 -55.1(10) . . . . ?
C26 Si2 C25 C24 71(3) . . . . ?
C27 Si2 C25 C24 -171(2) . . . . ?
C28 Si2 C25 C24 -52(3) . . . . ?
C26 Si2 C25 Si2B -93.9(14) . . . . ?
C27 Si2 C25 Si2B 24.1(11) . . . . ?
C28 Si2 C25 Si2B 143.7(15) . . . . ?
C41 P1 C29 C30 133.5(3) . . . . ?
C35 P1 C29 C30 -116.0(3) . . . . ?
Mo1 P1 C29 C30 14.6(3) . . . . ?
C41 P1 C29 C34 -47.5(3) . . . . ?
C35 P1 C29 C34 63.0(3) . . . . ?
Mo1 P1 C29 C34 -166.27(19) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
P1 C29 C30 C31 179.1(3) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
P1 C29 C34 C33 -179.1(3) . . . . ?
C29 P1 C35 C36 47.8(3) . . . . ?
C41 P1 C35 C36 155.4(3) . . . . ?
Mo1 P1 C35 C36 -84.1(2) . . . . ?
C29 P1 C35 C40 -136.2(2) . . . . ?
C41 P1 C35 C40 -28.7(3) . . . . ?
Mo1 P1 C35 C40 91.9(2) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
P1 C35 C36 C37 176.0(3) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
P1 C35 C40 C39 -175.9(3) . . . . ?
C29 P1 C41 C42 -166.3(5) . . . . ?
C35 P1 C41 C42 87.2(6) . . . . ?
Mo1 P1 C41 C42 -39.5(6) . . . . ?
P1 C41 C42 P2 45.2(8) . . . . ?
C43 P2 C42 C41 -162.7(9) . . . . ?
C49 P2 C42 C41 99.4(6) . . . . ?
C43B P2 C42 C41 -150.5(6) . . . . ?
Mo1 P2 C42 C41 -28.6(7) . . . . ?
C49 P2 C43 C44 161.4(8) . . . . ?
C42 P2 C43 C44 52.6(9) . . . . ?
C43B P2 C43 C44 -59(4) . . . . ?
Mo1 P2 C43 C44 -70.9(11) . . . . ?
C49 P2 C43 C48 -15.3(15) . . . . ?
C42 P2 C43 C48 -124.2(14) . . . . ?
C43B P2 C43 C48 124(5) . . . . ?
Mo1 P2 C43 C48 112.4(14) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
P2 C43 C44 C45 -177.1(15) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
P2 C43 C48 C47 176.5(18) . . . . ?
C43 P2 C43B C44B 93(4) . . . . ?
C49 P2 C43B C44B 134.3(4) . . . . ?
C42 P2 C43B C44B 21.3(5) . . . . ?
Mo1 P2 C43B C44B -97.8(4) . . . . ?
C43 P2 C43B C48B -89(4) . . . . ?
C49 P2 C43B C48B -47.4(5) . . . . ?
C42 P2 C43B C48B -160.4(4) . . . . ?
Mo1 P2 C43B C48B 80.5(4) . . . . ?
C48B C43B C44B C45B 0.0 . . . . ?
P2 C43B C44B C45B 178.2(6) . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C43B 0.0 . . . . ?
C44B C43B C48B C47B 0.0 . . . . ?
P2 C43B C48B C47B -178.4(5) . . . . ?
C43 P2 C49 C50 -72.3(8) . . . . ?
C42 P2 C49 C50 31.0(4) . . . . ?
C43B P2 C49 C50 -80.6(4) . . . . ?
Mo1 P2 C49 C50 154.1(2) . . . . ?
C43 P2 C49 C54 101.1(8) . . . . ?
C42 P2 C49 C54 -155.6(3) . . . . ?
C43B P2 C49 C54 92.7(4) . . . . ?
Mo1 P2 C49 C54 -32.6(3) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
P2 C49 C50 C51 173.3(3) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
P2 C49 C54 C53 -173.4(3) . . . . ?
C55B P3 C55 C56 -176(11) . . . . ?
C67 P3 C55 C56 -147.7(12) . . . . ?
C61 P3 C55 C56 101.3(13) . . . . ?
Mo2 P3 C55 C56 -24.2(16) . . . . ?
C55B P3 C55 C60 8(9) . . . . ?
C67 P3 C55 C60 36.0(16) . . . . ?
C61 P3 C55 C60 -75.1(14) . . . . ?
Mo2 P3 C55 C60 159.5(11) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
P3 C55 C56 C57 -176(2) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
P3 C55 C60 C59 176(2) . . . . ?
C67 P3 C55B C56B -148.3(13) . . . . ?
C61 P3 C55B C56B 104.5(13) . . . . ?
C55 P3 C55B C56B 5(9) . . . . ?
Mo2 P3 C55B C56B -26.5(19) . . . . ?
C67 P3 C55B C60B 32.0(17) . . . . ?
C61 P3 C55B C60B -75.2(16) . . . . ?
C55 P3 C55B C60B -175(11) . . . . ?
Mo2 P3 C55B C60B 153.8(12) . . . . ?
C60B C55B C56B C57B 0.0 . . . . ?
P3 C55B C56B C57B -180(2) . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C59B C60B C55B 0.0 . . . . ?
C56B C55B C60B C59B 0.0 . . . . ?
P3 C55B C60B C59B 180(2) . . . . ?
C55B P3 C61 C62 -41.3(10) . . . . ?
C67 P3 C61 C62 -145.0(4) . . . . ?
C55 P3 C61 C62 -29.7(7) . . . . ?
Mo2 P3 C61 C62 94.3(3) . . . . ?
C55B P3 C61 C66 148.4(10) . . . . ?
C67 P3 C61 C66 44.7(4) . . . . ?
C55 P3 C61 C66 160.0(7) . . . . ?
Mo2 P3 C61 C66 -76.0(3) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
P3 C61 C62 C63 -170.3(3) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
P3 C61 C66 C65 170.2(3) . . . . ?
C55B P3 C67 C68 107.5(13) . . . . ?
C61 P3 C67 C68 -148.1(6) . . . . ?
C55 P3 C67 C68 102.0(11) . . . . ?
Mo2 P3 C67 C68 -23.5(8) . . . . ?
P3 C67 C68 P4 39.0(9) . . . . ?
C75 P4 C68 C67 87.3(9) . . . . ?
C69 P4 C68 C67 -161.3(6) . . . . ?
C75B P4 C68 C67 96.7(9) . . . . ?
Mo2 P4 C68 C67 -35.2(7) . . . . ?
C75 P4 C69 C70 70.6(7) . . . . ?
C68 P4 C69 C70 -36.2(4) . . . . ?
C75B P4 C69 C70 78.6(6) . . . . ?
Mo2 P4 C69 C70 -154.91(19) . . . . ?
C75 P4 C69 C74 -103.8(7) . . . . ?
C68 P4 C69 C74 149.4(3) . . . . ?
C75B P4 C69 C74 -95.8(6) . . . . ?
Mo2 P4 C69 C74 30.7(3) . . . . ?
C74 C69 C70 C71 0.0 . . . . ?
P4 C69 C70 C71 -174.3(3) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C69 0.0 . . . . ?
C70 C69 C74 C73 0.0 . . . . ?
P4 C69 C74 C73 174.4(3) . . . . ?
C69 P4 C75 C76 -137.2(8) . . . . ?
C68 P4 C75 C76 -29.8(9) . . . . ?
C75B P4 C75 C76 -172(5) . . . . ?
Mo2 P4 C75 C76 86.9(8) . . . . ?
C69 P4 C75 C80 49.7(10) . . . . ?
C68 P4 C75 C80 157.2(8) . . . . ?
C75B P4 C75 C80 15(4) . . . . ?
Mo2 P4 C75 C80 -86.1(8) . . . . ?
C80 C75 C76 C77 0.0 . . . . ?
P4 C75 C76 C77 -172.9(12) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C79 C80 C75 0.0 . . . . ?
C76 C75 C80 C79 0.0 . . . . ?
P4 C75 C80 C79 173.1(12) . . . . ?
C75 P4 C75B C76B -10(4) . . . . ?
C69 P4 C75B C76B -157.2(10) . . . . ?
C68 P4 C75B C76B -50.8(12) . . . . ?
Mo2 P4 C75B C76B 75.8(11) . . . . ?
C75 P4 C75B C80B 178(5) . . . . ?
C69 P4 C75B C80B 31.0(10) . . . . ?
C68 P4 C75B C80B 137.4(9) . . . . ?
Mo2 P4 C75B C80B -96.0(9) . . . . ?
C80B C75B C76B C77B 0.0 . . . . ?
P4 C75B C76B C77B -171.8(13) . . . . ?
C75B C76B C77B C78B 0.0 . . . . ?
C76B C77B C78B C79B 0.0 . . . . ?
C77B C78B C79B C80B 0.0 . . . . ?
C78B C79B C80B C75B 0.0 . . . . ?
C76B C75B C80B C79B 0.0 . . . . ?
P4 C75B C80B C79B 171.7(14) . . . . ?
