#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:16:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179053 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301537.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_4301537
loop_
_publ_author_name
'Charles G. Young'
'Michael S. Malarek'
'David J. Evans'
'Christian J. Doonan'
'Victor Wee Lin Ng'
'Jonathan M. White'
_publ_section_title
;
Synthesis and Characterization of TpiPrMoO(S2PR2) (R = Pri, Ph, OEt, OPri,
(-)-Mentholate) and {HB(OMe)(Pripz)2}MoO(S2PPri2), Including Isomers of
Known 1,2-Borotropically-Shifted Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1960
_journal_page_last               1966
_journal_paper_doi               10.1021/ic8015518
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C38 H66 B Mo N6 O3 P S2'
_chemical_formula_sum            'C38 H66 B Mo N6 O3 P S2'
_chemical_formula_weight         856.81
_chemical_name_systematic
;
{di{(-)-menthoxy}dithiophosphinato}{hydrotris(3-
isopropylpyrazol-1-yl)borato}oxomolybdenum(IV)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3832(6)
_cell_length_b                   17.4346(9)
_cell_length_c                   12.1272(6)
_cell_measurement_reflns_used    8481
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.29
_cell_volume                     2188.4(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.936
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12991
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.355
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.059(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8480
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0339P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                8116
_reflns_number_total             8480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8015518_si_001_3.cif
_cod_data_source_block           '[TpiPrMoO(S2P(menth)2]'
_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      'P 21'
_cod_database_code               4301537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.600380(17) 0.429910(10) 0.244390(14) 0.01512(5) Uani 1 1 d . . .
S1 S 0.55766(6) 0.30182(3) 0.15980(5) 0.01806(12) Uani 1 1 d . . .
P1 P 0.74889(6) 0.28576(4) 0.18314(5) 0.01659(13) Uani 1 1 d . . .
O1 O 0.60142(16) 0.40645(9) 0.37855(13) 0.0203(4) Uani 1 1 d . . .
B1 B 0.4607(3) 0.59647(17) 0.1655(2) 0.0222(6) Uani 1 1 d . . .
S2 S 0.82082(6) 0.39295(3) 0.20036(5) 0.01843(12) Uani 1 1 d . . .
O2 O 0.79197(16) 0.23228(10) 0.28504(13) 0.0205(4) Uani 1 1 d . . .
O3 O 0.79668(16) 0.23681(10) 0.08479(13) 0.0204(4) Uani 1 1 d . . .
N11 N 0.56833(19) 0.49012(12) 0.06340(16) 0.0198(4) Uani 1 1 d . . .
N12 N 0.5136(2) 0.56240(12) 0.06218(17) 0.0218(4) Uani 1 1 d . . .
C13 C 0.5147(3) 0.59355(16) -0.0389(2) 0.0268(6) Uani 1 1 d . . .
H13 H 0.4837 0.6432 -0.0597 0.032 Uiso 1 1 calc R . .
C14 C 0.5682(3) 0.54156(17) -0.1072(2) 0.0276(6) Uani 1 1 d . . .
H14 H 0.5810 0.5478 -0.1834 0.033 Uiso 1 1 calc R . .
C15 C 0.6002(2) 0.47716(16) -0.0407(2) 0.0218(5) Uani 1 1 d . . .
C16 C 0.6524(3) 0.40278(15) -0.0788(2) 0.0232(5) Uani 1 1 d . . .
H16 H 0.6772 0.3711 -0.0117 0.028 Uiso 1 1 calc R . .
C17 C 0.5492(3) 0.3593(2) -0.1489(3) 0.0523(9) Uani 1 1 d . . .
H17A H 0.4716 0.3545 -0.1084 0.078 Uiso 1 1 calc R . .
H17B H 0.5814 0.3080 -0.1655 0.078 Uiso 1 1 calc R . .
H17C H 0.5279 0.3872 -0.2181 0.078 Uiso 1 1 calc R . .
C18 C 0.7725(3) 0.41382(17) -0.1410(3) 0.0414(8) Uani 1 1 d . . .
H18A H 0.7507 0.4444 -0.2076 0.062 Uiso 1 1 calc R . .
H18B H 0.8055 0.3637 -0.1620 0.062 Uiso 1 1 calc R . .
H18C H 0.8388 0.4405 -0.0934 0.062 Uiso 1 1 calc R . .
N21 N 0.6492(2) 0.54835(12) 0.29133(16) 0.0194(4) Uani 1 1 d . . .
N22 N 0.5747(2) 0.60910(13) 0.25309(16) 0.0215(4) Uani 1 1 d . . .
C23 C 0.6201(3) 0.67411(15) 0.2998(2) 0.0244(6) Uani 1 1 d . . .
H23 H 0.5854 0.7239 0.2857 0.029 Uiso 1 1 calc R . .
C24 C 0.7254(3) 0.65693(16) 0.3717(2) 0.0257(6) Uani 1 1 d . . .
H24 H 0.7772 0.6918 0.4161 0.031 Uiso 1 1 calc R . .
C25 C 0.7399(2) 0.57795(15) 0.3658(2) 0.0199(5) Uani 1 1 d . . .
C26 C 0.8319(2) 0.52806(16) 0.4359(2) 0.0228(5) Uani 1 1 d . . .
H26 H 0.8376 0.4769 0.3994 0.027 Uiso 1 1 calc R . .
C27 C 0.9658(3) 0.56361(18) 0.4484(2) 0.0329(7) Uani 1 1 d . . .
H27A H 0.9947 0.5746 0.3751 0.049 Uiso 1 1 calc R . .
H27B H 1.0261 0.5278 0.4876 0.049 Uiso 1 1 calc R . .
H27C H 0.9628 0.6114 0.4907 0.049 Uiso 1 1 calc R . .
C28 C 0.7807(3) 0.51688(18) 0.5504(2) 0.0293(6) Uani 1 1 d . . .
H28A H 0.7727 0.5669 0.5861 0.044 Uiso 1 1 calc R . .
H28B H 0.8409 0.4846 0.5962 0.044 Uiso 1 1 calc R . .
H28C H 0.6958 0.4920 0.5419 0.044 Uiso 1 1 calc R . .
N31 N 0.39919(19) 0.46599(12) 0.24003(16) 0.0190(4) Uani 1 1 d . . .
N32 N 0.3636(2) 0.53932(12) 0.21043(17) 0.0211(5) Uani 1 1 d . . .
C33 C 0.2369(2) 0.54889(16) 0.2223(2) 0.0236(6) Uani 1 1 d . . .
H33 H 0.1892 0.5946 0.2062 0.028 Uiso 1 1 calc R . .
C34 C 0.1878(2) 0.48189(17) 0.2615(2) 0.0266(6) Uani 1 1 d . . .
H34 H 0.1012 0.4720 0.2773 0.032 Uiso 1 1 calc R . .
C35 C 0.2926(2) 0.43152(19) 0.27302(17) 0.0220(4) Uani 1 1 d . . .
C36 C 0.2963(2) 0.35210(15) 0.3211(2) 0.0242(6) Uani 1 1 d . . .
H36 H 0.3778 0.3268 0.3016 0.029 Uiso 1 1 calc R . .
C37 C 0.2981(4) 0.35555(19) 0.4472(2) 0.0440(8) Uani 1 1 d . . .
H37A H 0.3740 0.3846 0.4769 0.066 Uiso 1 1 calc R . .
H37B H 0.3021 0.3034 0.4773 0.066 Uiso 1 1 calc R . .
H37C H 0.2195 0.3809 0.4682 0.066 Uiso 1 1 calc R . .
C38 C 0.1820(3) 0.3033(2) 0.2737(3) 0.0452(8) Uani 1 1 d . . .
H38A H 0.1008 0.3282 0.2893 0.068 Uiso 1 1 calc R . .
H38B H 0.1866 0.2523 0.3079 0.068 Uiso 1 1 calc R . .
H38C H 0.1856 0.2981 0.1935 0.068 Uiso 1 1 calc R . .
C39 C 0.7618(2) 0.24955(15) 0.39902(19) 0.0195(5) Uani 1 1 d . . .
H39 H 0.6877 0.2862 0.3978 0.023 Uiso 1 1 calc R . .
C40 C 0.7263(3) 0.17519(15) 0.4549(2) 0.0234(5) Uani 1 1 d . . .
H40 H 0.8046 0.1416 0.4593 0.028 Uiso 1 1 calc R . .
C41 C 0.6978(3) 0.19522(17) 0.5742(2) 0.0285(6) Uani 1 1 d . . .
H41A H 0.6238 0.2311 0.5727 0.034 Uiso 1 1 calc R . .
H41B H 0.6737 0.1480 0.6130 0.034 Uiso 1 1 calc R . .
C42 C 0.8156(3) 0.23211(17) 0.6377(2) 0.0289(6) Uani 1 1 d . . .
H42A H 0.7934 0.2455 0.7132 0.035 Uiso 1 1 calc R . .
H42B H 0.8873 0.1945 0.6445 0.035 Uiso 1 1 calc R . .
C43 C 0.8605(3) 0.30428(16) 0.5804(2) 0.0254(6) Uani 1 1 d . . .
H43 H 0.7918 0.3443 0.5823 0.031 Uiso 1 1 calc R . .
C44 C 0.8807(3) 0.28568(16) 0.4584(2) 0.0236(5) Uani 1 1 d . . .
H44A H 0.9020 0.3335 0.4198 0.028 Uiso 1 1 calc R . .
H44B H 0.9547 0.2502 0.4556 0.028 Uiso 1 1 calc R . .
C45 C 0.6152(3) 0.13003(16) 0.3908(2) 0.0260(6) Uani 1 1 d . . .
H45 H 0.6366 0.1261 0.3120 0.031 Uiso 1 1 calc R . .
C46 C 0.4845(3) 0.16977(19) 0.3914(2) 0.0328(7) Uani 1 1 d . . .
H46A H 0.4219 0.1440 0.3391 0.049 Uiso 1 1 calc R . .
H46B H 0.4931 0.2235 0.3695 0.049 Uiso 1 1 calc R . .
H46C H 0.4545 0.1674 0.4659 0.049 Uiso 1 1 calc R . .
C47 C 0.6073(3) 0.04830(17) 0.4361(3) 0.0383(7) Uani 1 1 d . . .
H47A H 0.5842 0.0502 0.5128 0.057 Uiso 1 1 calc R . .
H47B H 0.6912 0.0230 0.4333 0.057 Uiso 1 1 calc R . .
H47C H 0.5413 0.0194 0.3911 0.057 Uiso 1 1 calc R . .
C48 C 0.9851(3) 0.33554(19) 0.6383(2) 0.0334(7) Uani 1 1 d . . .
H48A H 0.9716 0.3470 0.7157 0.050 Uiso 1 1 calc R . .
H48B H 1.0101 0.3825 0.6012 0.050 Uiso 1 1 calc R . .
H48C H 1.0538 0.2972 0.6354 0.050 Uiso 1 1 calc R . .
C49 C 0.9261(2) 0.20181(15) 0.0836(2) 0.0202(5) Uani 1 1 d . . .
H49 H 0.9711 0.2032 0.1595 0.024 Uiso 1 1 calc R . .
C50 C 0.9056(2) 0.11864(16) 0.0463(2) 0.0236(6) Uani 1 1 d . . .
H50 H 0.8474 0.1198 -0.0235 0.028 Uiso 1 1 calc R . .
C51 C 1.0342(3) 0.08274(17) 0.0174(2) 0.0303(6) Uani 1 1 d . . .
H51A H 1.0900 0.0748 0.0865 0.036 Uiso 1 1 calc R . .
H51B H 1.0166 0.0318 -0.0167 0.036 Uiso 1 1 calc R . .
C52 C 1.1074(3) 0.13205(18) -0.0621(2) 0.0314(7) Uani 1 1 d . . .
H52A H 1.0561 0.1364 -0.1341 0.038 Uiso 1 1 calc R . .
H52B H 1.1909 0.1074 -0.0748 0.038 Uiso 1 1 calc R . .
C53 C 1.1318(3) 0.21233(17) -0.0122(2) 0.0296(6) Uani 1 1 d . . .
H53 H 1.1802 0.2063 0.0620 0.036 Uiso 1 1 calc R . .
C54 C 1.0012(3) 0.24958(16) 0.0044(2) 0.0252(6) Uani 1 1 d . . .
H54A H 1.0152 0.3019 0.0348 0.030 Uiso 1 1 calc R . .
H54B H 0.9502 0.2540 -0.0678 0.030 Uiso 1 1 calc R . .
C55 C 0.8369(3) 0.06978(16) 0.1307(2) 0.0253(6) Uani 1 1 d . . .
H55 H 0.7581 0.0988 0.1487 0.030 Uiso 1 1 calc R . .
C56 C 0.9176(3) 0.05594(18) 0.2399(2) 0.0335(7) Uani 1 1 d . . .
H56A H 0.8633 0.0325 0.2932 0.050 Uiso 1 1 calc R . .
H56B H 0.9515 0.1049 0.2693 0.050 Uiso 1 1 calc R . .
H56C H 0.9896 0.0216 0.2272 0.050 Uiso 1 1 calc R . .
C57 C 0.7907(3) -0.00730(17) 0.0808(3) 0.0360(7) Uani 1 1 d . . .
H57A H 0.8657 -0.0395 0.0688 0.054 Uiso 1 1 calc R . .
H57B H 0.7407 0.0016 0.0101 0.054 Uiso 1 1 calc R . .
H57C H 0.7364 -0.0333 0.1318 0.054 Uiso 1 1 calc R . .
C58 C 1.2123(3) 0.2621(2) -0.0838(3) 0.0446(8) Uani 1 1 d . . .
H58A H 1.1687 0.2662 -0.1582 0.067 Uiso 1 1 calc R . .
H58B H 1.2976 0.2388 -0.0881 0.067 Uiso 1 1 calc R . .
H58C H 1.2222 0.3134 -0.0510 0.067 Uiso 1 1 calc R . .
H1 H 0.420(3) 0.6461(18) 0.151(2) 0.024(7) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
P P 0.1023 0.0942 '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
O1 Mo1 N31 91.51(8) . . ?
O1 Mo1 N21 89.67(8) . . ?
N31 Mo1 N21 86.32(8) . . ?
O1 Mo1 N11 166.14(7) . . ?
N31 Mo1 N11 77.94(7) . . ?
N21 Mo1 N11 80.79(7) . . ?
O1 Mo1 S2 102.17(6) . . ?
N31 Mo1 S2 166.14(5) . . ?
N21 Mo1 S2 95.88(6) . . ?
N11 Mo1 S2 88.88(5) . . ?
O1 Mo1 S1 99.71(6) . . ?
N31 Mo1 S1 96.32(6) . . ?
N21 Mo1 S1 170.16(5) . . ?
N11 Mo1 S1 90.47(5) . . ?
S2 Mo1 S1 79.32(2) . . ?
P1 S1 Mo1 85.68(3) . . ?
O3 P1 O2 100.66(9) . . ?
O3 P1 S1 109.66(7) . . ?
O2 P1 S1 114.08(7) . . ?
O3 P1 S2 116.31(7) . . ?
O2 P1 S2 112.66(7) . . ?
S1 P1 S2 103.88(4) . . ?
N12 B1 N22 108.3(2) . . ?
N12 B1 N32 109.0(2) . . ?
N22 B1 N32 109.6(2) . . ?
N12 B1 H1 112.1(16) . . ?
N22 B1 H1 107.0(16) . . ?
N32 B1 H1 110.8(17) . . ?
P1 S2 Mo1 85.55(3) . . ?
C39 O2 P1 122.97(15) . . ?
C49 O3 P1 124.88(15) . . ?
C15 N11 N12 105.89(19) . . ?
C15 N11 Mo1 138.25(17) . . ?
N12 N11 Mo1 115.47(14) . . ?
C13 N12 N11 110.2(2) . . ?
C13 N12 B1 128.4(2) . . ?
N11 N12 B1 121.3(2) . . ?
N12 C13 C14 108.5(2) . . ?
N12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
C13 C14 C15 105.6(2) . . ?
C13 C14 H14 127.2 . . ?
C15 C14 H14 127.2 . . ?
N11 C15 C14 109.8(2) . . ?
N11 C15 C16 123.8(2) . . ?
C14 C15 C16 126.3(2) . . ?
C15 C16 C17 110.5(2) . . ?
C15 C16 C18 112.1(2) . . ?
C17 C16 C18 110.8(2) . . ?
C15 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 N21 N22 106.0(2) . . ?
C25 N21 Mo1 131.83(17) . . ?
N22 N21 Mo1 121.83(15) . . ?
C23 N22 N21 109.9(2) . . ?
C23 N22 B1 129.7(2) . . ?
N21 N22 B1 120.3(2) . . ?
N22 C23 C24 108.7(2) . . ?
N22 C23 H23 125.7 . . ?
C24 C23 H23 125.7 . . ?
C23 C24 C25 105.5(2) . . ?
C23 C24 H24 127.2 . . ?
C25 C24 H24 127.2 . . ?
N21 C25 C24 109.9(2) . . ?
N21 C25 C26 122.2(2) . . ?
C24 C25 C26 127.7(2) . . ?
C25 C26 C27 110.8(2) . . ?
C25 C26 C28 109.5(2) . . ?
C27 C26 C28 109.9(2) . . ?
C25 C26 H26 108.8 . . ?
C27 C26 H26 108.8 . . ?
C28 C26 H26 108.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 N31 N32 106.4(2) . . ?
C35 N31 Mo1 132.26(19) . . ?
N32 N31 Mo1 120.93(15) . . ?
C33 N32 N31 109.5(2) . . ?
C33 N32 B1 128.9(2) . . ?
N31 N32 B1 121.5(2) . . ?
N32 C33 C34 108.9(2) . . ?
N32 C33 H33 125.5 . . ?
C34 C33 H33 125.5 . . ?
C33 C34 C35 105.1(2) . . ?
C33 C34 H34 127.4 . . ?
C35 C34 H34 127.4 . . ?
N31 C35 C34 110.0(3) . . ?
N31 C35 C36 122.0(2) . . ?
C34 C35 C36 127.9(2) . . ?
C35 C36 C37 110.5(2) . . ?
C35 C36 C38 111.8(2) . . ?
C37 C36 C38 110.2(2) . . ?
C35 C36 H36 108.1 . . ?
C37 C36 H36 108.1 . . ?
C38 C36 H36 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 C44 107.79(19) . . ?
O2 C39 C40 108.7(2) . . ?
C44 C39 C40 111.1(2) . . ?
O2 C39 H39 109.7 . . ?
C44 C39 H39 109.7 . . ?
C40 C39 H39 109.7 . . ?
C39 C40 C41 107.3(2) . . ?
C39 C40 C45 113.9(2) . . ?
C41 C40 C45 113.3(2) . . ?
C39 C40 H40 107.3 . . ?
C41 C40 H40 107.3 . . ?
C45 C40 H40 107.3 . . ?
C42 C41 C40 111.2(2) . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 112.1(2) . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C48 C43 C42 111.3(2) . . ?
C48 C43 C44 110.0(2) . . ?
C42 C43 C44 109.4(2) . . ?
C48 C43 H43 108.7 . . ?
C42 C43 H43 108.7 . . ?
C44 C43 H43 108.7 . . ?
C39 C44 C43 112.0(2) . . ?
C39 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C39 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C47 110.4(2) . . ?
C46 C45 C40 113.1(2) . . ?
C47 C45 C40 110.5(2) . . ?
C46 C45 H45 107.5 . . ?
C47 C45 H45 107.5 . . ?
C40 C45 H45 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O3 C49 C50 106.8(2) . . ?
O3 C49 C54 106.9(2) . . ?
C50 C49 C54 113.4(2) . . ?
O3 C49 H49 109.9 . . ?
C50 C49 H49 109.9 . . ?
C54 C49 H49 109.9 . . ?
C49 C50 C51 110.5(2) . . ?
C49 C50 C55 112.7(2) . . ?
C51 C50 C55 112.3(2) . . ?
C49 C50 H50 107.0 . . ?
C51 C50 H50 107.0 . . ?
C55 C50 H50 107.0 . . ?
C52 C51 C50 113.3(2) . . ?
C52 C51 H51A 108.9 . . ?
C50 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 C53 109.7(2) . . ?
C51 C52 H52A 109.7 . . ?
C53 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
C53 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C58 C53 C54 111.4(3) . . ?
C58 C53 C52 112.0(2) . . ?
C54 C53 C52 108.5(2) . . ?
C58 C53 H53 108.3 . . ?
C54 C53 H53 108.3 . . ?
C52 C53 H53 108.3 . . ?
C49 C54 C53 110.6(2) . . ?
C49 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C57 109.6(2) . . ?
C56 C55 C50 114.2(2) . . ?
C57 C55 C50 111.5(2) . . ?
C56 C55 H55 107.1 . . ?
C57 C55 H55 107.1 . . ?
C50 C55 H55 107.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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 O1 1.6768(16) . ?
Mo1 N31 2.178(2) . ?
Mo1 N21 2.191(2) . ?
Mo1 N11 2.432(2) . ?
Mo1 S2 2.4765(6) . ?
Mo1 S1 2.4828(6) . ?
S1 P1 2.0030(9) . ?
P1 O3 1.5783(17) . ?
P1 O2 1.5839(17) . ?
P1 S2 2.0172(9) . ?
B1 N12 1.528(3) . ?
B1 N22 1.542(4) . ?
B1 N32 1.547(4) . ?
B1 H1 0.97(3) . ?
O2 C39 1.472(3) . ?
O3 C49 1.477(3) . ?
N11 C15 1.349(3) . ?
N11 N12 1.382(3) . ?
N12 C13 1.341(3) . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.493(4) . ?
C16 C17 1.518(4) . ?
C16 C18 1.520(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N21 C25 1.354(3) . ?
N21 N22 1.371(3) . ?
N22 C23 1.336(3) . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.505(3) . ?
C26 C27 1.518(4) . ?
C26 C28 1.538(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N31 C35 1.347(3) . ?
N31 N32 1.371(3) . ?
N32 C33 1.345(3) . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.502(4) . ?
C36 C37 1.529(4) . ?
C36 C38 1.535(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.516(4) . ?
C39 C40 1.522(4) . ?
C39 H39 1.0000 . ?
C40 C41 1.540(3) . ?
C40 C45 1.553(4) . ?
C40 H40 1.0000 . ?
C41 C42 1.534(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.528(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.524(4) . ?
C43 C44 1.545(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.524(4) . ?
C45 C47 1.532(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.529(4) . ?
C49 C54 1.530(4) . ?
C49 H49 1.0000 . ?
C50 C51 1.541(4) . ?
C50 C55 1.549(4) . ?
C50 H50 1.0000 . ?
C51 C52 1.536(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.538(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C58 1.524(4) . ?
C53 C54 1.531(4) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.529(4) . ?
C55 C57 1.535(4) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
