#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306839.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_4306839
loop_
_publ_author_name
'Simon C. Drew'
'Jason P. Hill'
'Ian Lane'
'Graeme R. Hanson'
'Robert W. Gable'
'Charles G. Young'
_publ_section_title
;
Synthesis, Structural Characterization, and Multifrequency Electron
Paramagnetic Resonance Studies of Mononuclear Thiomolybdenyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2373
_journal_page_last               2387
_journal_paper_doi               10.1021/ic060585j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C33 H44 B Mo N6 O2 S'
_chemical_formula_sum            'C33 H44 B Mo N6 O2 S'
_chemical_formula_weight         695.55
_chemical_name_common            Tp*MoS(2-propylphenolate)2
_chemical_name_systematic
;
{hydrotris(3,5-dimethylpyrazol-1-yl)borato}bis{2-propylphenolato}sulfidomolybdenum(V)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.183(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0547(12)
_cell_length_b                   10.085(2)
_cell_length_c                   24.747(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      10.0
_cell_volume                     3507.7(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS_DATA (Gable et al., 1993)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4MachS diffractometer'
_diffrn_measurement_method       ω:2θ
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7824
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.7223
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Sheldrick, 1976)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6160
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0314
_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)+(0.0524P)²+1.2745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                5313
_reflns_number_total             6160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060585jsi20060406_102313_2.cif
_cod_data_source_block           cy_15
_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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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      'P 21/c'
_cod_database_code               4306839
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
Mo Mo 0.210913(13) 0.187959(19) 0.185773(8) 0.03483(8) Uani 1 1 d . . .
S1 S 0.18623(5) 0.39508(7) 0.19732(3) 0.05667(19) Uani 1 1 d . . .
N11 N 0.23876(14) -0.03439(19) 0.19253(7) 0.0372(4) Uani 1 1 d . . .
N12 N 0.26521(13) -0.08826(19) 0.24137(7) 0.0362(4) Uani 1 1 d . . .
C11 C 0.2185(2) -0.1126(3) 0.09765(11) 0.0607(8) Uani 1 1 d . . .
H11A H 0.1571 -0.0716 0.0946 0.144(19) Uiso 1 1 calc R . .
H11B H 0.2175 -0.1968 0.0796 0.108(14) Uiso 1 1 calc R . .
H11C H 0.2655 -0.0566 0.0813 0.110(15) Uiso 1 1 calc R . .
C12 C 0.24250(17) -0.1327(3) 0.15609(10) 0.0423(5) Uani 1 1 d . . .
C13 C 0.27090(18) -0.2489(3) 0.18136(11) 0.0473(6) Uani 1 1 d . . .
H13 H 0.2793 -0.3313 0.1652 0.051(8) Uiso 1 1 calc R . .
C14 C 0.28424(17) -0.2186(2) 0.23500(11) 0.0422(6) Uani 1 1 d . . .
C15 C 0.3131(2) -0.3069(3) 0.28086(13) 0.0619(8) Uani 1 1 d . . .
H15A H 0.3777 -0.2878 0.2910 0.16(2) Uiso 1 1 calc R . .
H15B H 0.3082 -0.3979 0.2698 0.111(14) Uiso 1 1 calc R . .
H15C H 0.2721 -0.2915 0.3111 0.125(18) Uiso 1 1 calc R . .
N21 N 0.33451(14) 0.19120(19) 0.24022(8) 0.0390(4) Uani 1 1 d . . .
N22 N 0.33398(13) 0.1129(2) 0.28569(7) 0.0364(4) Uani 1 1 d . . .
C21 C 0.4339(2) 0.3751(3) 0.20345(13) 0.0630(8) Uani 1 1 d . . .
H21A H 0.3787 0.4271 0.1950 0.121(16) Uiso 1 1 calc R . .
H21B H 0.4558 0.3312 0.1714 0.105(14) Uiso 1 1 calc R . .
H21C H 0.4833 0.4319 0.2171 0.109(14) Uiso 1 1 calc R . .
C22 C 0.40921(17) 0.2741(3) 0.24516(11) 0.0448(6) Uani 1 1 d . . .
C23 C 0.45519(18) 0.2491(3) 0.29324(11) 0.0511(7) Uani 1 1 d . . .
H23 H 0.5093 0.2917 0.3062 0.062(9) Uiso 1 1 calc R . .
C24 C 0.40639(17) 0.1498(3) 0.31840(10) 0.0428(6) Uani 1 1 d . . .
C25 C 0.4223(2) 0.0905(4) 0.37301(11) 0.0650(8) Uani 1 1 d . . .
H25A H 0.4819 0.1211 0.3873 0.099(12) Uiso 1 1 calc R . .
H25B H 0.4235 -0.0044 0.3701 0.115(15) Uiso 1 1 calc R . .
H25C H 0.3717 0.1166 0.3967 0.126(16) Uiso 1 1 calc R . .
N31 N 0.12452(13) 0.1379(2) 0.25602(8) 0.0387(4) Uani 1 1 d . . .
N32 N 0.16094(13) 0.05900(19) 0.29635(7) 0.0373(4) Uani 1 1 d . . .
C31 C -0.0261(2) 0.2625(4) 0.23864(14) 0.0668(9) Uani 1 1 d . . .
H31A H -0.0907 0.2536 0.2506 0.107(13) Uiso 1 1 calc R . .
H31B H -0.0220 0.2386 0.2012 0.110(14) Uiso 1 1 calc R . .
H31C H -0.0057 0.3527 0.2432 0.129(17) Uiso 1 1 calc R . .
C32 C 0.03646(18) 0.1731(3) 0.27124(11) 0.0457(6) Uani 1 1 d . . .
C33 C 0.01700(18) 0.1165(3) 0.32100(11) 0.0499(6) Uani 1 1 d . . .
H33 H -0.0390 0.1251 0.3406 0.057(8) Uiso 1 1 calc R . .
C34 C 0.09573(17) 0.0458(3) 0.33578(10) 0.0441(6) Uani 1 1 d . . .
C35 C 0.1134(2) -0.0341(4) 0.38555(11) 0.0656(8) Uani 1 1 d . . .
H35A H 0.1621 0.0076 0.4069 0.095(12) Uiso 1 1 calc R . .
H35B H 0.1336 -0.1217 0.3756 0.115(15) Uiso 1 1 calc R . .
H35C H 0.0558 -0.0397 0.4062 0.101(13) Uiso 1 1 calc R . .
B B 0.26146(19) -0.0002(3) 0.29193(10) 0.0389(6) Uani 1 1 d . . .
H(B) H 0.2777(4) -0.0581(14) 0.3275(8) 0.046(7) Uiso 1 1 calc R . .
O4 O 0.10074(11) 0.13852(18) 0.14195(7) 0.0440(4) Uani 1 1 d . . .
C41 C 0.06344(18) 0.1820(3) 0.09460(10) 0.0428(6) Uani 1 1 d . A .
C42 C -0.0166(2) 0.1158(3) 0.07421(11) 0.0536(7) Uani 1 1 d D . .
C43 C -0.0553(3) 0.1625(4) 0.02592(13) 0.0736(10) Uani 1 1 d . A .
H43 H -0.1083 0.1201 0.0115 0.087(11) Uiso 1 1 calc R . .
C44 C -0.0177(3) 0.2690(4) -0.00118(12) 0.0705(9) Uani 1 1 d . . .
H44 H -0.0454 0.2979 -0.0333 0.090(12) Uiso 1 1 calc R A .
C45 C 0.0606(2) 0.3324(3) 0.01922(12) 0.0609(8) Uani 1 1 d . A .
H45 H 0.0865 0.4045 0.0010 0.066(9) Uiso 1 1 calc R . .
C46 C 0.1011(2) 0.2893(3) 0.06681(11) 0.0514(7) Uani 1 1 d . . .
H46 H 0.1544 0.3326 0.0805 0.060(9) Uiso 1 1 calc R A .
C47A C -0.0598(2) 0.0013(4) 0.10435(14) 0.0709(9) Uani 0.651(14) 1 d PD A 1
H47A H -0.0223 -0.0772 0.0968 0.092 Uiso 0.651(14) 1 calc PR A 1
H47B H -0.0540 0.0192 0.1427 0.092 Uiso 0.651(14) 1 calc PR A 1
C48A C -0.1608(3) -0.0294(7) 0.0924(4) 0.077(2) Uani 0.651(14) 1 d PDU A 1
H48A H -0.1660 -0.0549 0.0547 0.101 Uiso 0.651(14) 1 calc PR A 1
H48B H -0.1980 0.0507 0.0973 0.101 Uiso 0.651(14) 1 calc PR A 1
C49A C -0.2035(5) -0.1379(10) 0.1266(5) 0.090(3) Uani 0.651(14) 1 d PDU A 1
H49A H -0.2714 -0.1379 0.1222 0.136 Uiso 0.651(14) 1 calc PR A 1
H49B H -0.1878 -0.1228 0.1638 0.136 Uiso 0.651(14) 1 calc PR A 1
H49C H -0.1784 -0.2221 0.1154 0.136 Uiso 0.651(14) 1 calc PR A 1
C47B C -0.0598(2) 0.0013(4) 0.10435(14) 0.0709(9) Uani 0.349(14) 1 d PD A 2
H47C H -0.0540 -0.0767 0.0816 0.092 Uiso 0.349(14) 1 calc PR A 2
H47D H -0.0209 -0.0142 0.1362 0.092 Uiso 0.349(14) 1 calc PR A 2
C48B C -0.1577(7) 0.0095(12) 0.1218(8) 0.090(4) Uani 0.349(14) 1 d PDU A 2
H48C H -0.1960 0.0365 0.0910 0.117 Uiso 0.349(14) 1 calc PR A 2
H48D H -0.1621 0.0795 0.1486 0.117 Uiso 0.349(14) 1 calc PR A 2
C49B C -0.2016(8) -0.1138(15) 0.1454(7) 0.075(4) Uani 0.349(14) 1 d PDU A 2
H49D H -0.2221 -0.1712 0.1167 0.112 Uiso 0.349(14) 1 calc PR A 2
H49E H -0.2553 -0.0898 0.1672 0.112 Uiso 0.349(14) 1 calc PR A 2
H49F H -0.1554 -0.1590 0.1673 0.112 Uiso 0.349(14) 1 calc PR A 2
O5 O 0.29328(12) 0.18156(18) 0.12274(7) 0.0473(4) Uani 1 1 d . . .
C51 C 0.38154(18) 0.1490(3) 0.10572(10) 0.0467(6) Uani 1 1 d . . .
C52 C 0.4125(2) 0.2036(3) 0.05642(12) 0.0602(8) Uani 1 1 d . . .
C53 C 0.5030(3) 0.1695(5) 0.03896(16) 0.0899(12) Uani 1 1 d . . .
H53 H 0.5248 0.2046 0.0065 0.096(13) Uiso 1 1 calc R . .
C54 C 0.5615(3) 0.0862(5) 0.06748(17) 0.0955(13) Uani 1 1 d . . .
H54 H 0.6218 0.0657 0.0546 0.108(14) Uiso 1 1 calc R . .
C55 C 0.5303(2) 0.0336(4) 0.11506(14) 0.0717(9) Uani 1 1 d . . .
H55 H 0.5696 -0.0229 0.1347 0.069(9) Uiso 1 1 calc R . .
C56 C 0.44079(19) 0.0638(3) 0.13415(11) 0.0536(7) Uani 1 1 d . . .
H56 H 0.4200 0.0267 0.1664 0.051(8) Uiso 1 1 calc R . .
C57 C 0.3512(3) 0.3003(4) 0.02546(12) 0.0701(9) Uani 1 1 d . . .
H57A H 0.2856 0.2705 0.0265 0.062(9) Uiso 1 1 calc R . .
H57B H 0.3711 0.3015 -0.0120 0.091(12) Uiso 1 1 calc R . .
C58 C 0.3570(3) 0.4402(4) 0.04819(17) 0.0949(12) Uani 1 1 d . . .
H58A H 0.3321 0.4395 0.0847 0.132(18) Uiso 1 1 calc R . .
H58B H 0.4234 0.4659 0.0503 0.140(19) Uiso 1 1 calc R . .
C59 C 0.3039(4) 0.5433(5) 0.01587(19) 0.1114(15) Uani 1 1 d . . .
H59A H 0.3133 0.6289 0.0320 0.167 Uiso 1 1 calc R . .
H59B H 0.2373 0.5224 0.0156 0.167 Uiso 1 1 calc R . .
H59C H 0.3274 0.5442 -0.0205 0.167 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
O5 Mo O4 91.09(7) . . ?
O5 Mo S1 103.70(6) . . ?
O4 Mo S1 101.25(6) . . ?
O5 Mo N31 164.64(8) . . ?
O4 Mo N31 86.62(7) . . ?
S1 Mo N31 91.64(6) . . ?
O5 Mo N21 91.20(8) . . ?
O4 Mo N21 165.78(7) . . ?
S1 Mo N21 91.83(6) . . ?
N31 Mo N21 87.46(7) . . ?
O5 Mo N11 85.63(7) . . ?
O4 Mo N11 85.72(7) . . ?
S1 Mo N11 168.11(5) . . ?
N31 Mo N11 79.06(7) . . ?
N21 Mo N11 80.47(7) . . ?
C12 N11 N12 106.72(19) . . ?
C12 N11 Mo 133.16(15) . . ?
N12 N11 Mo 119.89(14) . . ?
C14 N12 N11 109.57(19) . . ?
C14 N12 B 131.7(2) . . ?
N11 N12 B 118.54(18) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C12 C13 109.5(2) . . ?
N11 C12 C11 122.7(2) . . ?
C13 C12 C11 127.8(2) . . ?
C14 C13 C12 106.6(2) . . ?
C14 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
N12 C14 C13 107.6(2) . . ?
N12 C14 C15 122.9(2) . . ?
C13 C14 C15 129.5(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 N21 N22 106.75(19) . . ?
C22 N21 Mo 132.83(17) . . ?
N22 N21 Mo 119.18(13) . . ?
C24 N22 N21 109.06(19) . . ?
C24 N22 B 130.0(2) . . ?
N21 N22 B 120.89(17) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N21 C22 C23 109.2(2) . . ?
N21 C22 C21 123.0(2) . . ?
C23 C22 C21 127.9(2) . . ?
C24 C23 C22 107.1(2) . . ?
C24 C23 H23 126.5 . . ?
C22 C23 H23 126.5 . . ?
N22 C24 C23 107.9(2) . . ?
N22 C24 C25 122.8(3) . . ?
C23 C24 C25 129.2(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 N31 N32 106.91(19) . . ?
C32 N31 Mo 132.68(17) . . ?
N32 N31 Mo 120.37(14) . . ?
C34 N32 N31 109.31(19) . . ?
C34 N32 B 129.8(2) . . ?
N31 N32 B 120.88(18) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N31 C32 C33 109.0(2) . . ?
N31 C32 C31 123.3(2) . . ?
C33 C32 C31 127.7(2) . . ?
C34 C33 C32 106.9(2) . . ?
C34 C33 H33 126.5 . . ?
C32 C33 H33 126.5 . . ?
N32 C34 C33 107.9(2) . . ?
N32 C34 C35 122.7(2) . . ?
C33 C34 C35 129.5(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N12 B N32 108.45(18) . . ?
N12 B N22 108.84(19) . . ?
N32 B N22 109.2(2) . . ?
N12 B H(B) 110.1 . . ?
N32 B H(B) 110.1 . . ?
N22 B H(B) 110.1 . . ?
C41 O4 Mo 134.55(16) . . ?
O4 C41 C46 122.3(2) . . ?
O4 C41 C42 117.7(2) . . ?
C46 C41 C42 120.0(2) . . ?
C43 C42 C41 117.2(3) . . ?
C43 C42 C47A 121.9(3) . . ?
C41 C42 C47A 120.8(2) . . ?
C44 C43 C42 122.3(3) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 120.9(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C48A C47A C42 116.7(3) . . ?
C48A C47A H47A 108.1 . . ?
C42 C47A H47A 108.1 . . ?
C48A C47A H47B 108.1 . . ?
C42 C47A H47B 108.1 . . ?
H47A C47A H47B 107.3 . . ?
C47A C48A C49A 114.9(4) . . ?
C47A C48A H48A 108.5 . . ?
C49A C48A H48A 108.5 . . ?
C47A C48A H48B 108.5 . . ?
C49A C48A H48B 108.5 . . ?
H48A C48A H48B 107.5 . . ?
C49B C48B H48C 108.0 . . ?
C49B C48B H48D 108.0 . . ?
H48C C48B H48D 107.2 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C51 O5 Mo 143.76(16) . . ?
O5 C51 C56 122.8(2) . . ?
O5 C51 C52 117.5(2) . . ?
C56 C51 C52 119.7(3) . . ?
C53 C52 C51 117.3(3) . . ?
C53 C52 C57 121.7(3) . . ?
C51 C52 C57 121.0(3) . . ?
C54 C53 C52 122.8(3) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C55 C54 C53 119.3(3) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C52 C57 C58 112.4(3) . . ?
C52 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C52 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C59 C58 C57 114.7(3) . . ?
C59 C58 H58A 108.6 . . ?
C57 C58 H58A 108.6 . . ?
C59 C58 H58B 108.6 . . ?
C57 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
Mo O5 1.9465(17) . ?
Mo O4 1.9523(16) . ?
Mo S1 2.1368(8) . ?
Mo N31 2.1829(19) . ?
Mo N21 2.195(2) . ?
Mo N11 2.282(2) . ?
N11 C12 1.341(3) . ?
N11 N12 1.375(2) . ?
N12 C14 1.351(3) . ?
N12 B 1.535(3) . ?
C11 C12 1.498(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.386(4) . ?
C13 C14 1.374(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.497(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N21 C22 1.347(3) . ?
N21 N22 1.375(3) . ?
N22 C24 1.350(3) . ?
N22 B 1.538(3) . ?
C21 C22 1.492(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.376(4) . ?
C23 C24 1.365(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.494(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N31 C32 1.343(3) . ?
N31 N32 1.374(3) . ?
N32 C34 1.347(3) . ?
N32 B 1.538(3) . ?
C31 C32 1.494(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.385(4) . ?
C33 C34 1.366(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.492(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
B H(B) 1.0807 . ?
O4 C41 1.355(3) . ?
C41 C46 1.388(4) . ?
C41 C42 1.401(4) . ?
C42 C43 1.393(4) . ?
C42 C47A 1.503(4) . ?
C43 C44 1.373(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.368(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.377(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47A C48A 1.482(5) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C48A C49A 1.509(6) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C48B C49B 1.507(8) . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
O5 C51 1.352(3) . ?
C51 C56 1.387(4) . ?
C51 C52 1.409(4) . ?
C52 C53 1.387(5) . ?
C52 C57 1.509(5) . ?
C53 C54 1.370(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.365(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.379(4) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.521(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.508(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
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
O5 Mo N11 C12 -42.6(2) . . . . ?
O4 Mo N11 C12 48.9(2) . . . . ?
S1 Mo N11 C12 175.29(19) . . . . ?
N31 Mo N11 C12 136.3(2) . . . . ?
N21 Mo N11 C12 -134.5(2) . . . . ?
O5 Mo N11 N12 131.19(16) . . . . ?
O4 Mo N11 N12 -137.38(16) . . . . ?
S1 Mo N11 N12 -11.0(4) . . . . ?
N31 Mo N11 N12 -50.00(15) . . . . ?
N21 Mo N11 N12 39.24(15) . . . . ?
C12 N11 N12 C14 -0.5(2) . . . . ?
Mo N11 N12 C14 -175.73(15) . . . . ?
C12 N11 N12 B -176.14(19) . . . . ?
Mo N11 N12 B 8.6(2) . . . . ?
N12 N11 C12 C13 0.1(3) . . . . ?
Mo N11 C12 C13 174.49(17) . . . . ?
N12 N11 C12 C11 -179.9(2) . . . . ?
Mo N11 C12 C11 -5.6(4) . . . . ?
N11 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C14 -179.7(3) . . . . ?
N11 N12 C14 C13 0.6(3) . . . . ?
B N12 C14 C13 175.5(2) . . . . ?
N11 N12 C14 C15 -178.7(2) . . . . ?
B N12 C14 C15 -3.8(4) . . . . ?
C12 C13 C14 N12 -0.5(3) . . . . ?
C12 C13 C14 C15 178.8(3) . . . . ?
O5 Mo N21 C22 58.2(2) . . . . ?
O4 Mo N21 C22 157.4(3) . . . . ?
S1 Mo N21 C22 -45.5(2) . . . . ?
N31 Mo N21 C22 -137.1(2) . . . . ?
N11 Mo N21 C22 143.6(2) . . . . ?
O5 Mo N21 N22 -136.36(16) . . . . ?
O4 Mo N21 N22 -37.1(4) . . . . ?
S1 Mo N21 N22 119.89(15) . . . . ?
N31 Mo N21 N22 28.34(16) . . . . ?
N11 Mo N21 N22 -50.99(16) . . . . ?
C22 N21 N22 C24 1.3(2) . . . . ?
Mo N21 N22 C24 -167.63(15) . . . . ?
C22 N21 N22 B -176.0(2) . . . . ?
Mo N21 N22 B 15.2(3) . . . . ?
N22 N21 C22 C23 -0.2(3) . . . . ?
Mo N21 C22 C23 166.49(18) . . . . ?
N22 N21 C22 C21 179.9(2) . . . . ?
Mo N21 C22 C21 -13.4(4) . . . . ?
N21 C22 C23 C24 -0.8(3) . . . . ?
C21 C22 C23 C24 179.0(3) . . . . ?
N21 N22 C24 C23 -1.8(3) . . . . ?
B N22 C24 C23 175.1(2) . . . . ?
N21 N22 C24 C25 175.9(2) . . . . ?
B N22 C24 C25 -7.2(4) . . . . ?
C22 C23 C24 N22 1.6(3) . . . . ?
C22 C23 C24 C25 -175.9(3) . . . . ?
O5 Mo N31 C32 -132.3(3) . . . . ?
O4 Mo N31 C32 -50.5(2) . . . . ?
S1 Mo N31 C32 50.7(2) . . . . ?
N21 Mo N31 C32 142.5(2) . . . . ?
N11 Mo N31 C32 -136.8(2) . . . . ?
O5 Mo N31 N32 50.4(3) . . . . ?
O4 Mo N31 N32 132.17(17) . . . . ?
S1 Mo N31 N32 -126.65(16) . . . . ?
N21 Mo N31 N32 -34.90(17) . . . . ?
N11 Mo N31 N32 45.89(16) . . . . ?
C32 N31 N32 C34 0.1(3) . . . . ?
Mo N31 N32 C34 178.12(15) . . . . ?
C32 N31 N32 B 179.6(2) . . . . ?
Mo N31 N32 B -2.5(3) . . . . ?
N32 N31 C32 C33 -0.1(3) . . . . ?
Mo N31 C32 C33 -177.71(17) . . . . ?
N32 N31 C32 C31 178.3(3) . . . . ?
Mo N31 C32 C31 0.7(4) . . . . ?
N31 C32 C33 C34 0.0(3) . . . . ?
C31 C32 C33 C34 -178.3(3) . . . . ?
N31 N32 C34 C33 -0.1(3) . . . . ?
B N32 C34 C33 -179.5(2) . . . . ?
N31 N32 C34 C35 -179.9(2) . . . . ?
B N32 C34 C35 0.7(4) . . . . ?
C32 C33 C34 N32 0.1(3) . . . . ?
C32 C33 C34 C35 179.8(3) . . . . ?
C14 N12 B N32 -120.3(3) . . . . ?
N11 N12 B N32 54.2(3) . . . . ?
C14 N12 B N22 121.0(3) . . . . ?
N11 N12 B N22 -64.5(2) . . . . ?
C34 N32 B N12 119.2(2) . . . . ?
N31 N32 B N12 -60.1(3) . . . . ?
C34 N32 B N22 -122.4(2) . . . . ?
N31 N32 B N22 58.3(3) . . . . ?
C24 N22 B N12 -124.7(2) . . . . ?
N21 N22 B N12 51.9(3) . . . . ?
C24 N22 B N32 117.1(2) . . . . ?
N21 N22 B N32 -66.3(3) . . . . ?
O5 Mo O4 C41 -49.1(2) . . . . ?
S1 Mo O4 C41 55.1(2) . . . . ?
N31 Mo O4 C41 146.1(2) . . . . ?
N21 Mo O4 C41 -148.4(3) . . . . ?
N11 Mo O4 C41 -134.7(2) . . . . ?
Mo O4 C41 C46 -3.6(4) . . . . ?
Mo O4 C41 C42 177.21(19) . . . . ?
O4 C41 C42 C43 179.1(3) . . . . ?
C46 C41 C42 C43 -0.1(4) . . . . ?
O4 C41 C42 C47A 0.6(4) . . . . ?
C46 C41 C42 C47A -178.6(3) . . . . ?
C41 C42 C43 C44 -0.1(5) . . . . ?
C47A C42 C43 C44 178.4(3) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C44 C45 C46 C41 -0.1(5) . . . . ?
O4 C41 C46 C45 -178.9(3) . . . . ?
C42 C41 C46 C45 0.2(4) . . . . ?
C43 C42 C47A C48A -20.9(7) . . . . ?
C41 C42 C47A C48A 157.6(5) . . . . ?
C42 C47A C48A C49A -175.4(6) . . . . ?
O4 Mo O5 C51 -143.7(3) . . . . ?
S1 Mo O5 C51 114.4(3) . . . . ?
N31 Mo O5 C51 -62.5(4) . . . . ?
N21 Mo O5 C51 22.2(3) . . . . ?
N11 Mo O5 C51 -58.1(3) . . . . ?
Mo O5 C51 C56 20.3(5) . . . . ?
Mo O5 C51 C52 -160.7(2) . . . . ?
O5 C51 C52 C53 -179.7(3) . . . . ?
C56 C51 C52 C53 -0.7(5) . . . . ?
O5 C51 C52 C57 3.1(4) . . . . ?
C56 C51 C52 C57 -177.9(3) . . . . ?
C51 C52 C53 C54 0.1(6) . . . . ?
C57 C52 C53 C54 177.3(4) . . . . ?
C52 C53 C54 C55 0.2(7) . . . . ?
C53 C54 C55 C56 0.1(7) . . . . ?
C54 C55 C56 C51 -0.7(5) . . . . ?
O5 C51 C56 C55 180.0(3) . . . . ?
C52 C51 C56 C55 1.0(4) . . . . ?
C53 C52 C57 C58 -97.1(4) . . . . ?
C51 C52 C57 C58 80.0(4) . . . . ?
C52 C57 C58 C59 174.9(4) . . . . ?
