#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306838.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_4306838
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         'C31 H40 B Mo N6 O3 S2'
_chemical_formula_sum            'C31 H40 B Mo N6 O3 S2'
_chemical_formula_weight         715.56
_chemical_name_common            Tp*MoO{2-(ethylthio)phenolate}2
_chemical_name_systematic
;
bis{2-(ethylthio)phenolato}{hydrotris(3,5-dimethylpyrazol-1-yl)borato}oxomolybdenum(V)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.347(10)
_cell_angle_beta                 96.032(10)
_cell_angle_gamma                110.426(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8664(15)
_cell_length_b                   11.4769(15)
_cell_length_c                   15.069(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      9.5
_cell_volume                     1686.9(4)
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6934
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Sheldrick, 1976)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0316
_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)+(0.0302P)²+0.8633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                5000
_reflns_number_total             5912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060585jsi20060406_102313_1.cif
_cod_data_source_block           cy_11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4306838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Mo Mo 0.33175(2) 0.24709(2) 0.287491(16) 0.03842(8) Uani 1 1 d . . .
O1 O 0.34422(19) 0.27970(19) 0.40260(13) 0.0517(5) Uani 1 1 d . . .
N11 N 0.2604(2) 0.1980(2) 0.13099(15) 0.0416(5) Uani 1 1 d . . .
N12 N 0.1433(2) 0.2084(2) 0.09579(14) 0.0416(5) Uani 1 1 d . . .
C11 C 0.4347(3) 0.1298(3) 0.0672(2) 0.0594(8) Uani 1 1 d . . .
H11A H 0.4589 0.1138 0.0076 0.093(13) Uiso 1 1 calc R . .
H11B H 0.4219 0.0561 0.0910 0.100(14) Uiso 1 1 calc R . .
H11C H 0.5049 0.2042 0.1089 0.129(18) Uiso 1 1 calc R . .
C12 C 0.3076(3) 0.1534(3) 0.05782(19) 0.0445(6) Uani 1 1 d . . .
C13 C 0.2213(3) 0.1352(3) -0.02293(19) 0.0508(7) Uani 1 1 d . . .
H13 H 0.2309 0.1052 -0.0832 0.066(10) Uiso 1 1 calc R . .
C14 C 0.1190(3) 0.1700(3) 0.00291(19) 0.0466(7) Uani 1 1 d . . .
C15 C -0.0022(3) 0.1659(4) -0.0562(2) 0.0651(9) Uani 1 1 d . . .
H15A H 0.0068 0.2522 -0.0561 0.107(15) Uiso 1 1 calc R . .
H15B H -0.0801 0.1262 -0.0321 0.110(15) Uiso 1 1 calc R . .
H15C H -0.0115 0.1167 -0.1184 0.099(13) Uiso 1 1 calc R . .
N21 N 0.1184(2) 0.1341(2) 0.27062(16) 0.0442(5) Uani 1 1 d . . .
N22 N 0.0249(2) 0.1684(2) 0.22588(15) 0.0439(5) Uani 1 1 d . . .
C21 C 0.1240(4) -0.0106(4) 0.3709(3) 0.0778(11) Uani 1 1 d . . .
H21A H 0.0636 -0.0588 0.4041 0.107(14) Uiso 1 1 calc R . .
H21B H 0.1997 0.0562 0.4141 0.105(15) Uiso 1 1 calc R . .
H21C H 0.1540 -0.0673 0.3304 0.119(18) Uiso 1 1 calc R . .
C22 C 0.0535(3) 0.0486(3) 0.3150(2) 0.0537(7) Uani 1 1 d . . .
C23 C -0.0805(3) 0.0295(3) 0.2996(2) 0.0613(8) Uani 1 1 d . . .
H23 H -0.1475 -0.0249 0.3224 0.062(9) Uiso 1 1 calc R . .
C24 C -0.0962(3) 0.1062(3) 0.2442(2) 0.0526(7) Uani 1 1 d . . .
C25 C -0.2184(3) 0.1291(4) 0.2108(3) 0.0702(10) Uani 1 1 d . . .
H25A H -0.2964 0.0640 0.2198 0.084(11) Uiso 1 1 calc R . .
H25B H -0.2255 0.1254 0.1461 0.080(12) Uiso 1 1 calc R . .
H25C H -0.2114 0.2127 0.2451 0.117(16) Uiso 1 1 calc R . .
N31 N 0.2750(2) 0.4100(2) 0.28190(15) 0.0404(5) Uani 1 1 d . . .
N32 N 0.1586(2) 0.3943(2) 0.22554(15) 0.0419(5) Uani 1 1 d . . .
C31 C 0.4483(3) 0.5842(3) 0.4092(2) 0.0557(8) Uani 1 1 d . . .
H31A H 0.4828 0.6768 0.4256 0.106(14) Uiso 1 1 calc R . .
H31B H 0.5143 0.5546 0.3863 0.125(17) Uiso 1 1 calc R . .
H31C H 0.4272 0.5549 0.4629 0.128(17) Uiso 1 1 calc R . .
C32 C 0.3248(3) 0.5319(3) 0.33604(18) 0.0430(6) Uani 1 1 d . . .
C33 C 0.2422(3) 0.5935(3) 0.3142(2) 0.0516(7) Uani 1 1 d . . .
H33 H 0.2543 0.6785 0.3412 0.058(9) Uiso 1 1 calc R . .
C34 C 0.1386(3) 0.5054(3) 0.2449(2) 0.0480(7) Uani 1 1 d . . .
C35 C 0.0206(4) 0.5214(4) 0.1970(3) 0.0726(10) Uani 1 1 d . . .
H35A H -0.0584 0.4747 0.2174 0.106(15) Uiso 1 1 calc R . .
H35B H 0.0094 0.4885 0.1313 0.084(13) Uiso 1 1 calc R . .
H35C H 0.0347 0.6113 0.2116 0.109(15) Uiso 1 1 calc R . .
B B 0.0663(3) 0.2594(3) 0.1633(2) 0.0438(7) Uani 1 1 d . . .
H(B) H -0.019(2) 0.2641(3) 0.1263(10) 0.044(7) Uiso 1 1 calc R . .
S4 S 0.75870(9) 0.48613(10) 0.39653(8) 0.0811(3) Uani 1 1 d D . .
O4 O 0.51182(18) 0.33921(18) 0.26941(14) 0.0487(5) Uani 1 1 d . A .
C41 C 0.5799(3) 0.4459(3) 0.2440(2) 0.0481(7) Uani 1 1 d . . .
C42 C 0.7044(3) 0.5293(3) 0.2990(2) 0.0569(8) Uani 1 1 d D A .
C43 C 0.7760(4) 0.6391(3) 0.2739(3) 0.0754(11) Uani 1 1 d . . .
H43 H 0.8577 0.6966 0.3110 0.092(13) Uiso 1 1 calc R A .
C44 C 0.7286(4) 0.6650(4) 0.1951(3) 0.0794(11) Uani 1 1 d . A .
H44 H 0.7785 0.7385 0.1787 0.101(13) Uiso 1 1 calc R . .
C45 C 0.6078(4) 0.5819(3) 0.1409(3) 0.0683(9) Uani 1 1 d . . .
H45 H 0.5759 0.5986 0.0872 0.074(11) Uiso 1 1 calc R A .
C46 C 0.5331(3) 0.4737(3) 0.1655(2) 0.0558(8) Uani 1 1 d . A .
H46 H 0.4502 0.4187 0.1288 0.063(10) Uiso 1 1 calc R . .
C47A C 0.8680(8) 0.6421(8) 0.4777(5) 0.099(3) Uani 0.523(7) 1 d PDU A 1
H47A H 0.8436 0.7099 0.4620 0.128 Uiso 0.523(7) 1 calc PR A 1
H47B H 0.8534 0.6405 0.5400 0.128 Uiso 0.523(7) 1 calc PR A 1
C48A C 1.0079(8) 0.6718(9) 0.4764(7) 0.109(3) Uani 0.523(7) 1 d PDU A 1
H48A H 1.0234 0.6755 0.4153 0.163 Uiso 0.523(7) 1 calc PR A 1
H48B H 1.0331 0.6059 0.4931 0.163 Uiso 0.523(7) 1 calc PR A 1
H48C H 1.0604 0.7537 0.5198 0.163 Uiso 0.523(7) 1 calc PR A 1
C47B C 0.9052(10) 0.6344(9) 0.4576(6) 0.097(3) Uani 0.477(7) 1 d PDU A 2
H47C H 0.9789 0.6396 0.4254 0.126 Uiso 0.477(7) 1 calc PR A 2
H47D H 0.8831 0.7091 0.4565 0.126 Uiso 0.477(7) 1 calc PR A 2
C48B C 0.9462(9) 0.6372(9) 0.5514(5) 0.096(3) Uani 0.477(7) 1 d PDU A 2
H48D H 1.0337 0.7035 0.5762 0.145 Uiso 0.477(7) 1 calc PR A 2
H48E H 0.9487 0.5551 0.5537 0.145 Uiso 0.477(7) 1 calc PR A 2
H48F H 0.8837 0.6550 0.5873 0.145 Uiso 0.477(7) 1 calc PR A 2
S5 S 0.31144(9) -0.16621(8) 0.15994(6) 0.0650(2) Uani 1 1 d . . .
O5 O 0.36104(18) 0.08588(17) 0.26146(13) 0.0471(5) Uani 1 1 d . . .
C51 C 0.4473(3) 0.0433(3) 0.30232(19) 0.0432(6) Uani 1 1 d . . .
C52 C 0.4360(3) -0.0824(3) 0.2607(2) 0.0474(7) Uani 1 1 d . . .
C53 C 0.5183(3) -0.1333(3) 0.3026(2) 0.0568(8) Uani 1 1 d . . .
H53 H 0.5122 -0.2164 0.2754 0.067(10) Uiso 1 1 calc R . .
C54 C 0.6081(3) -0.0615(4) 0.3836(2) 0.0635(9) Uani 1 1 d . . .
H54 H 0.6612 -0.0970 0.4118 0.061(9) Uiso 1 1 calc R . .
C55 C 0.6203(3) 0.0620(4) 0.4234(2) 0.0645(9) Uani 1 1 d . . .
H55 H 0.6820 0.1104 0.4780 0.084(12) Uiso 1 1 calc R . .
C56 C 0.5408(3) 0.1149(3) 0.3822(2) 0.0569(8) Uani 1 1 d . . .
H56 H 0.5506 0.1994 0.4086 0.065(10) Uiso 1 1 calc R . .
C57 C 0.3505(4) -0.3026(3) 0.1111(3) 0.0709(10) Uani 1 1 d . . .
H57A H 0.4418 -0.2739 0.1011 0.086(12) Uiso 1 1 calc R . .
H57B H 0.3420 -0.3571 0.1530 0.069(10) Uiso 1 1 calc R . .
C58 C 0.2539(5) -0.3772(5) 0.0199(3) 0.1035(15) Uani 1 1 d . . .
H58A H 0.2750 -0.4493 -0.0084 0.140(19) Uiso 1 1 calc R . .
H58B H 0.2612 -0.3218 -0.0205 0.16(3) Uiso 1 1 calc R . .
H58C H 0.1640 -0.4079 0.0308 0.121(18) 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
O1 Mo O5 100.91(9) . . ?
O1 Mo O4 104.90(9) . . ?
O5 Mo O4 90.15(8) . . ?
O1 Mo N31 91.74(9) . . ?
O5 Mo N31 166.27(8) . . ?
O4 Mo N31 91.74(8) . . ?
O1 Mo N21 89.20(9) . . ?
O5 Mo N21 88.51(8) . . ?
O4 Mo N21 165.84(8) . . ?
N31 Mo N21 86.34(8) . . ?
O1 Mo N11 165.53(9) . . ?
O5 Mo N11 85.50(8) . . ?
O4 Mo N11 87.90(8) . . ?
N31 Mo N11 80.98(8) . . ?
N21 Mo N11 77.93(8) . . ?
C12 N11 N12 106.5(2) . . ?
C12 N11 Mo 133.20(18) . . ?
N12 N11 Mo 120.27(16) . . ?
C14 N12 N11 109.7(2) . . ?
C14 N12 B 131.4(2) . . ?
N11 N12 B 118.9(2) . . ?
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 109.2(2) . . ?
N11 C12 C11 122.9(3) . . ?
C13 C12 C11 127.9(3) . . ?
C14 C13 C12 106.9(3) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
N12 C14 C13 107.6(2) . . ?
N12 C14 C15 123.1(3) . . ?
C13 C14 C15 129.3(3) . . ?
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 107.3(2) . . ?
C22 N21 Mo 130.42(19) . . ?
N22 N21 Mo 120.44(16) . . ?
C24 N22 N21 109.1(2) . . ?
C24 N22 B 130.8(2) . . ?
N21 N22 B 120.0(2) . . ?
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 108.9(3) . . ?
N21 C22 C21 122.2(3) . . ?
C23 C22 C21 128.9(3) . . ?
C24 C23 C22 107.0(3) . . ?
C24 C23 H23 126.5 . . ?
C22 C23 H23 126.5 . . ?
N22 C24 C23 107.7(3) . . ?
N22 C24 C25 122.5(3) . . ?
C23 C24 C25 129.7(3) . . ?
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 106.8(2) . . ?
C32 N31 Mo 130.91(18) . . ?
N32 N31 Mo 121.53(15) . . ?
C34 N32 N31 109.2(2) . . ?
C34 N32 B 130.3(2) . . ?
N31 N32 B 120.0(2) . . ?
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 109.2(2) . . ?
N31 C32 C31 122.8(3) . . ?
C33 C32 C31 127.9(3) . . ?
C34 C33 C32 107.0(3) . . ?
C34 C33 H33 126.5 . . ?
C32 C33 H33 126.5 . . ?
N32 C34 C33 107.8(2) . . ?
N32 C34 C35 123.1(3) . . ?
C33 C34 C35 129.1(3) . . ?
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 N22 108.6(2) . . ?
N12 B N32 109.5(2) . . ?
N22 B N32 108.0(2) . . ?
N12 B H(B) 110.2 . . ?
N22 B H(B) 110.2 . . ?
N32 B H(B) 110.2 . . ?
C42 S4 C47A 103.5(3) . . ?
C42 S4 C47B 101.2(3) . . ?
C41 O4 Mo 139.21(17) . . ?
O4 C41 C46 122.8(3) . . ?
O4 C41 C42 117.9(3) . . ?
C46 C41 C42 119.3(3) . . ?
C43 C42 C41 118.7(3) . . ?
C43 C42 S4 124.6(3) . . ?
C41 C42 S4 116.7(2) . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C48A C47A S4 112.7(6) . . ?
C48A C47A H47A 109.0 . . ?
S4 C47A H47A 109.0 . . ?
C48A C47A H47B 109.0 . . ?
S4 C47A H47B 109.0 . . ?
H47A C47A H47B 107.8 . . ?
C48B C47B S4 111.9(6) . . ?
C48B C47B H47C 109.2 . . ?
S4 C47B H47C 109.2 . . ?
C48B C47B H47D 109.2 . . ?
S4 C47B H47D 109.2 . . ?
H47C C47B H47D 107.9 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C52 S5 C57 103.84(15) . . ?
C51 O5 Mo 134.33(17) . . ?
O5 C51 C56 123.7(3) . . ?
O5 C51 C52 116.7(2) . . ?
C56 C51 C52 119.7(3) . . ?
C53 C52 C51 119.0(3) . . ?
C53 C52 S5 125.1(2) . . ?
C51 C52 S5 115.9(2) . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.5(3) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 S5 108.2(3) . . ?
C58 C57 H57A 110.1 . . ?
S5 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
S5 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 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
Mo O1 1.6748(19) . ?
Mo O5 1.9508(18) . ?
Mo O4 1.9525(19) . ?
Mo N31 2.179(2) . ?
Mo N21 2.181(2) . ?
Mo N11 2.285(2) . ?
N11 C12 1.342(3) . ?
N11 N12 1.380(3) . ?
N12 C14 1.342(3) . ?
N12 B 1.531(4) . ?
C11 C12 1.496(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.385(4) . ?
C13 C14 1.371(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.491(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N21 C22 1.343(3) . ?
N21 N22 1.375(3) . ?
N22 C24 1.349(3) . ?
N22 B 1.538(4) . ?
C21 C22 1.494(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.382(4) . ?
C23 C24 1.374(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.498(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N31 C32 1.344(3) . ?
N31 N32 1.380(3) . ?
N32 C34 1.344(3) . ?
N32 B 1.543(4) . ?
C31 C32 1.490(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.376(4) . ?
C33 C34 1.374(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.491(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
B H(B) 1.0589 . ?
S4 C42 1.756(3) . ?
S4 C47A 1.840(6) . ?
S4 C47B 1.846(7) . ?
O4 C41 1.349(3) . ?
C41 C46 1.382(4) . ?
C41 C42 1.399(4) . ?
C42 C43 1.385(4) . ?
C43 C44 1.375(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.366(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47A C48A 1.441(9) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C47B C48B 1.427(9) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
S5 C52 1.760(3) . ?
S5 C57 1.791(3) . ?
O5 C51 1.350(3) . ?
C51 C56 1.375(4) . ?
C51 C52 1.402(4) . ?
C52 C53 1.393(4) . ?
C53 C54 1.372(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(4) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.514(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 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
O1 Mo N11 C12 -161.1(3) . . . . ?
O5 Mo N11 C12 -44.0(2) . . . . ?
O4 Mo N11 C12 46.3(2) . . . . ?
N31 Mo N11 C12 138.4(3) . . . . ?
N21 Mo N11 C12 -133.4(3) . . . . ?
O1 Mo N11 N12 16.4(4) . . . . ?
O5 Mo N11 N12 133.43(18) . . . . ?
O4 Mo N11 N12 -136.26(18) . . . . ?
N31 Mo N11 N12 -44.16(18) . . . . ?
N21 Mo N11 N12 44.00(18) . . . . ?
C12 N11 N12 C14 0.4(3) . . . . ?
Mo N11 N12 C14 -177.61(17) . . . . ?
C12 N11 N12 B -179.1(2) . . . . ?
Mo N11 N12 B 2.9(3) . . . . ?
N12 N11 C12 C13 -0.2(3) . . . . ?
Mo N11 C12 C13 177.46(19) . . . . ?
N12 N11 C12 C11 179.6(3) . . . . ?
Mo N11 C12 C11 -2.8(4) . . . . ?
N11 C12 C13 C14 -0.1(3) . . . . ?
C11 C12 C13 C14 -179.8(3) . . . . ?
N11 N12 C14 C13 -0.5(3) . . . . ?
B N12 C14 C13 178.9(3) . . . . ?
N11 N12 C14 C15 178.1(3) . . . . ?
B N12 C14 C15 -2.5(5) . . . . ?
C12 C13 C14 N12 0.3(3) . . . . ?
C12 C13 C14 C15 -178.2(3) . . . . ?
O1 Mo N21 C22 -43.4(3) . . . . ?
O5 Mo N21 C22 57.6(3) . . . . ?
O4 Mo N21 C22 142.2(3) . . . . ?
N31 Mo N21 C22 -135.2(3) . . . . ?
N11 Mo N21 C22 143.3(3) . . . . ?
O1 Mo N21 N22 118.88(19) . . . . ?
O5 Mo N21 N22 -140.18(19) . . . . ?
O4 Mo N21 N22 -55.5(4) . . . . ?
N31 Mo N21 N22 27.08(19) . . . . ?
N11 Mo N21 N22 -54.46(19) . . . . ?
C22 N21 N22 C24 1.2(3) . . . . ?
Mo N21 N22 C24 -164.74(18) . . . . ?
C22 N21 N22 B -176.1(2) . . . . ?
Mo N21 N22 B 17.9(3) . . . . ?
N22 N21 C22 C23 -0.7(3) . . . . ?
Mo N21 C22 C23 163.3(2) . . . . ?
N22 N21 C22 C21 179.6(3) . . . . ?
Mo N21 C22 C21 -16.3(5) . . . . ?
N21 C22 C23 C24 0.0(4) . . . . ?
C21 C22 C23 C24 179.6(4) . . . . ?
N21 N22 C24 C23 -1.2(3) . . . . ?
B N22 C24 C23 175.7(3) . . . . ?
N21 N22 C24 C25 175.9(3) . . . . ?
B N22 C24 C25 -7.1(5) . . . . ?
C22 C23 C24 N22 0.7(4) . . . . ?
C22 C23 C24 C25 -176.1(3) . . . . ?
O1 Mo N31 C32 43.9(2) . . . . ?
O5 Mo N31 C32 -158.8(3) . . . . ?
O4 Mo N31 C32 -61.1(2) . . . . ?
N21 Mo N31 C32 133.0(2) . . . . ?
N11 Mo N31 C32 -148.7(2) . . . . ?
O1 Mo N31 N32 -124.83(19) . . . . ?
O5 Mo N31 N32 32.4(4) . . . . ?
O4 Mo N31 N32 130.20(19) . . . . ?
N21 Mo N31 N32 -35.75(19) . . . . ?
N11 Mo N31 N32 42.60(18) . . . . ?
C32 N31 N32 C34 0.3(3) . . . . ?
Mo N31 N32 C34 171.44(18) . . . . ?
C32 N31 N32 B -172.2(2) . . . . ?
Mo N31 N32 B -1.0(3) . . . . ?
N32 N31 C32 C33 -0.4(3) . . . . ?
Mo N31 C32 C33 -170.41(19) . . . . ?
N32 N31 C32 C31 177.6(3) . . . . ?
Mo N31 C32 C31 7.6(4) . . . . ?
N31 C32 C33 C34 0.4(3) . . . . ?
C31 C32 C33 C34 -177.5(3) . . . . ?
N31 N32 C34 C33 -0.1(3) . . . . ?
B N32 C34 C33 171.4(3) . . . . ?
N31 N32 C34 C35 -179.3(3) . . . . ?
B N32 C34 C35 -7.9(5) . . . . ?
C32 C33 C34 N32 -0.2(3) . . . . ?
C32 C33 C34 C35 179.0(3) . . . . ?
C14 N12 B N22 120.1(3) . . . . ?
N11 N12 B N22 -60.6(3) . . . . ?
C14 N12 B N32 -122.2(3) . . . . ?
N11 N12 B N32 57.2(3) . . . . ?
C24 N22 B N12 -126.4(3) . . . . ?
N21 N22 B N12 50.3(3) . . . . ?
C24 N22 B N32 114.9(3) . . . . ?
N21 N22 B N32 -68.4(3) . . . . ?
C34 N32 B N12 129.1(3) . . . . ?
N31 N32 B N12 -60.3(3) . . . . ?
C34 N32 B N22 -112.8(3) . . . . ?
N31 N32 B N22 57.9(3) . . . . ?
O1 Mo O4 C41 -105.1(3) . . . . ?
O5 Mo O4 C41 153.5(3) . . . . ?
N31 Mo O4 C41 -12.9(3) . . . . ?
N21 Mo O4 C41 69.1(5) . . . . ?
N11 Mo O4 C41 68.0(3) . . . . ?
Mo O4 C41 C46 -49.8(4) . . . . ?
Mo O4 C41 C42 131.8(3) . . . . ?
O4 C41 C42 C43 179.8(3) . . . . ?
C46 C41 C42 C43 1.3(5) . . . . ?
O4 C41 C42 S4 -0.4(4) . . . . ?
C46 C41 C42 S4 -178.8(2) . . . . ?
C47A S4 C42 C43 27.6(5) . . . . ?
C47B S4 C42 C43 10.2(6) . . . . ?
C47A S4 C42 C41 -152.2(4) . . . . ?
C47B S4 C42 C41 -169.6(5) . . . . ?
C41 C42 C43 C44 -1.9(5) . . . . ?
S4 C42 C43 C44 178.3(3) . . . . ?
C42 C43 C44 C45 0.9(6) . . . . ?
C43 C44 C45 C46 0.7(6) . . . . ?
C44 C45 C46 C41 -1.3(5) . . . . ?
O4 C41 C46 C45 -178.1(3) . . . . ?
C42 C41 C46 C45 0.2(5) . . . . ?
C42 S4 C47A C48A -98.1(7) . . . . ?
C47B S4 C47A C48A -13.8(11) . . . . ?
C42 S4 C47B C48B 164.2(8) . . . . ?
C47A S4 C47B C48B 64.7(14) . . . . ?
O1 Mo O5 C51 -42.8(2) . . . . ?
O4 Mo O5 C51 62.4(2) . . . . ?
N31 Mo O5 C51 160.3(3) . . . . ?
N21 Mo O5 C51 -131.7(2) . . . . ?
N11 Mo O5 C51 150.2(2) . . . . ?
Mo O5 C51 C56 2.0(4) . . . . ?
Mo O5 C51 C52 -179.71(19) . . . . ?
O5 C51 C52 C53 -176.9(2) . . . . ?
C56 C51 C52 C53 1.4(4) . . . . ?
O5 C51 C52 S5 0.7(3) . . . . ?
C56 C51 C52 S5 179.0(2) . . . . ?
C57 S5 C52 C53 -15.8(3) . . . . ?
C57 S5 C52 C51 166.7(2) . . . . ?
C51 C52 C53 C54 0.5(4) . . . . ?
S5 C52 C53 C54 -176.9(2) . . . . ?
C52 C53 C54 C55 -1.5(5) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
O5 C51 C56 C55 175.9(3) . . . . ?
C52 C51 C56 C55 -2.3(4) . . . . ?
C54 C55 C56 C51 1.3(5) . . . . ?
C52 S5 C57 C58 -176.3(3) . . . . ?
