#------------------------------------------------------------------------------
#$Date: 2022-03-08 01:50:30 +0200 (Tue, 08 Mar 2022) $
#$Revision: 273513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709676.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_7709676
loop_
_publ_author_name
'Saha, Suvam'
'Haridas, Anagha'
'Assanar, Faneesha'
'Bansal, Charu'
'Sudhadevi Antharjanam, P. K.'
'Ghosh, Sundargopal'
_publ_section_title
;
 Cooperative B--H activation by Cp* based κ2-N,S-chelated Ru(ii) and
 Mo(ii) complexes (Cp* = η5-C5Me5)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00242F
_journal_year                    2022
_chemical_formula_moiety         'C28 H32 B Mo N O2 S2'
_chemical_formula_sum            'C28 H32 B Mo N O2 S2'
_chemical_formula_weight         585.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.114(2)
_cell_angle_beta                 100.910(2)
_cell_angle_gamma                104.039(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9288(3)
_cell_length_b                   11.4436(5)
_cell_length_c                   16.2874(8)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      3.08
_cell_volume                     1341.06(11)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/3 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0617
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.357
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0117(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0143P)²+10.8106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3966
_reflns_number_total             4723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00242f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1341.06(10)
_cod_database_code               7709676
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5849(9) 0.6183(6) 0.7057(4) 0.0344(14) Uani 1 1 d . . . . .
H1 H 0.494639 0.558739 0.656269 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6783(9) 0.7346(7) 0.7018(5) 0.0422(16) Uani 1 1 d . . . . .
H2 H 0.651266 0.755121 0.648674 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8113(10) 0.8229(6) 0.7739(5) 0.0444(17) Uani 1 1 d . . . . .
H3 H 0.874461 0.901716 0.768997 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8520(9) 0.7964(6) 0.8526(5) 0.0429(17) Uani 1 1 d . . . . .
H4 H 0.941156 0.856772 0.902068 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7599(8) 0.6800(6) 0.8575(4) 0.0298(13) Uani 1 1 d . . . . .
C6 C 0.6273(8) 0.5908(6) 0.7846(4) 0.0281(13) Uani 1 1 d . . . . .
C7 C 0.6189(8) 0.4787(5) 0.8824(4) 0.0276(13) Uani 1 1 d . . . . .
C8 C 0.2253(8) 0.3912(6) 0.6812(4) 0.0277(13) Uani 1 1 d . . . . .
C9 C 0.1448(8) 0.3286(6) 0.5898(4) 0.0330(14) Uani 1 1 d . . . . .
C10 C -0.0071(9) 0.3541(6) 0.5477(4) 0.0377(15) Uani 1 1 d . . . . .
H10 H -0.058922 0.312037 0.486761 0.045 Uiso 1 1 calc R U . . .
C11 C -0.0846(8) 0.4370(6) 0.5904(5) 0.0370(15) Uani 1 1 d . . . . .
C12 C -0.0098(8) 0.4951(6) 0.6797(5) 0.0362(15) Uani 1 1 d . . . . .
H12 H -0.063729 0.550835 0.710822 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1430(8) 0.4742(5) 0.7257(4) 0.0284(13) Uani 1 1 d . . . . .
C14 C 0.2101(8) 0.5382(6) 0.8238(4) 0.0347(14) Uani 1 1 d . . . . .
H14A H 0.240930 0.477980 0.853067 0.052 Uiso 1 1 calc R U . . .
H14B H 0.115467 0.567364 0.845291 0.052 Uiso 1 1 calc R U . . .
H14C H 0.317200 0.610704 0.836515 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2153(10) 0.2337(7) 0.5365(4) 0.0452(17) Uani 1 1 d . . . . .
H15A H 0.136434 0.197497 0.476665 0.068 Uiso 1 1 calc R U . . .
H15B H 0.218072 0.166102 0.563469 0.068 Uiso 1 1 calc R U . . .
H15C H 0.337490 0.275570 0.534798 0.068 Uiso 1 1 calc R U . . .
C16 C -0.2555(11) 0.4533(8) 0.5409(6) 0.057(2) Uani 1 1 d . . . . .
H16A H -0.246529 0.543345 0.556259 0.086 Uiso 1 1 calc R U . . .
H16B H -0.359256 0.407242 0.556911 0.086 Uiso 1 1 calc R U . . .
H16C H -0.271084 0.419988 0.477639 0.086 Uiso 1 1 calc R U . . .
C17 C 0.7100(8) 0.1620(6) 0.7990(4) 0.0297(13) Uani 1 1 d . . . . .
C18 C 0.6083(8) 0.1094(6) 0.7111(4) 0.0320(14) Uani 1 1 d . . . . .
C19 C 0.4676(9) 0.0005(6) 0.7052(4) 0.0376(15) Uani 1 1 d . . . . .
C20 C 0.4855(9) -0.0179(6) 0.7898(5) 0.0357(15) Uani 1 1 d . . . . .
C21 C 0.6333(9) 0.0844(6) 0.8483(4) 0.0310(13) Uani 1 1 d . . . . .
C22 C 0.7181(11) 0.1020(8) 0.9433(5) 0.052(2) Uani 1 1 d . . . . .
H22A H 0.631209 0.052545 0.966995 0.077 Uiso 1 1 calc R U . . .
H22B H 0.752768 0.191677 0.976921 0.077 Uiso 1 1 calc R U . . .
H22C H 0.825235 0.073180 0.947843 0.077 Uiso 1 1 calc R U . . .
C23 C 0.8788(9) 0.2722(7) 0.8343(5) 0.0476(18) Uani 1 1 d . . . . .
H23A H 0.983964 0.241235 0.836287 0.071 Uiso 1 1 calc R U . . .
H23B H 0.883170 0.320898 0.893567 0.071 Uiso 1 1 calc R U . . .
H23C H 0.879524 0.326314 0.796008 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6525(11) 0.1491(8) 0.6346(5) 0.0498(19) Uani 1 1 d . . . . .
H24A H 0.718047 0.239605 0.654191 0.075 Uiso 1 1 calc R U . . .
H24B H 0.540747 0.132351 0.589704 0.075 Uiso 1 1 calc R U . . .
H24C H 0.727629 0.101104 0.609786 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3377(11) -0.0919(8) 0.6212(6) 0.065(2) Uani 1 1 d . . . . .
H25A H 0.298090 -0.045306 0.582058 0.097 Uiso 1 1 calc R U . . .
H25B H 0.232857 -0.141245 0.634740 0.097 Uiso 1 1 calc R U . . .
H25C H 0.397755 -0.148949 0.592375 0.097 Uiso 1 1 calc R U . . .
C26 C 0.3814(12) -0.1290(7) 0.8115(6) 0.061(2) Uani 1 1 d . . . . .
H26A H 0.441052 -0.195055 0.803237 0.091 Uiso 1 1 calc R U . . .
H26B H 0.258765 -0.162171 0.772689 0.091 Uiso 1 1 calc R U . . .
H26C H 0.376355 -0.102578 0.872664 0.091 Uiso 1 1 calc R U . . .
C27 C 0.1606(9) 0.0903(6) 0.7239(4) 0.0346(15) Uani 1 1 d . . . . .
C28 C 0.2683(8) 0.1267(6) 0.8807(4) 0.0336(14) Uani 1 1 d . . . . .
B1 B 0.3997(9) 0.3614(6) 0.7290(5) 0.0282(15) Uani 1 1 d . . . . .
N1 N 0.5496(6) 0.4775(4) 0.8009(3) 0.0260(11) Uani 1 1 d . . . . .
O1 O 0.0130(6) 0.0437(5) 0.6815(4) 0.0498(13) Uani 1 1 d . . . . .
O2 O 0.1837(7) 0.0905(4) 0.9260(3) 0.0466(12) Uani 1 1 d . . . . .
S1 S 0.5564(2) 0.36077(14) 0.92772(10) 0.0313(4) Uani 1 1 d . . . . .
S2 S 0.7828(2) 0.61846(15) 0.94491(11) 0.0348(4) Uani 1 1 d . . . . .
Mo1 Mo 0.40766(7) 0.16615(5) 0.80047(3) 0.0260(2) Uani 1 1 d . . . . .
H1A H 0.466(7) 0.312(5) 0.687(4) 0.017(14) Uiso 1 1 d . . . . .
H1B H 0.335(8) 0.296(6) 0.772(4) 0.030(16) 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'
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
C2 C1 C6 117.9(6) . . ?
C2 C1 H1 121.1 . . ?
C6 C1 H1 121.1 . . ?
C1 C2 C3 121.6(6) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 S2 129.4(5) . . ?
C6 C5 S2 109.8(4) . . ?
C1 C6 N1 126.2(6) . . ?
C1 C6 C5 120.6(6) . . ?
N1 C6 C5 113.2(5) . . ?
N1 C7 S1 126.5(5) . . ?
N1 C7 S2 113.4(4) . . ?
S1 C7 S2 120.0(3) . . ?
C13 C8 C9 117.6(5) . . ?
C13 C8 B1 123.4(5) . . ?
C9 C8 B1 119.1(5) . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 C15 118.3(6) . . ?
C8 C9 C15 122.3(6) . . ?
C11 C10 C9 123.1(6) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 117.7(6) . . ?
C10 C11 C16 119.6(7) . . ?
C12 C11 C16 122.6(6) . . ?
C11 C12 C13 122.1(6) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 120.2(6) . . ?
C12 C13 C14 118.0(5) . . ?
C8 C13 C14 121.7(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C21 108.0(5) . . ?
C18 C17 C23 126.2(6) . . ?
C21 C17 C23 125.6(6) . . ?
C18 C17 Mo1 74.5(3) . . ?
C21 C17 Mo1 68.3(3) . . ?
C23 C17 Mo1 127.0(4) . . ?
C17 C18 C19 107.8(6) . . ?
C17 C18 C24 126.4(6) . . ?
C19 C18 C24 125.3(6) . . ?
C17 C18 Mo1 71.9(3) . . ?
C19 C18 Mo1 68.9(3) . . ?
C24 C18 Mo1 130.8(4) . . ?
C18 C19 C20 109.1(6) . . ?
C18 C19 C25 125.5(7) . . ?
C20 C19 C25 124.9(7) . . ?
C18 C19 Mo1 76.6(4) . . ?
C20 C19 Mo1 70.7(3) . . ?
C25 C19 Mo1 125.7(5) . . ?
C21 C20 C19 106.5(5) . . ?
C21 C20 C26 126.3(7) . . ?
C19 C20 C26 127.0(7) . . ?
C21 C20 Mo1 71.9(3) . . ?
C19 C20 Mo1 73.5(4) . . ?
C26 C20 Mo1 124.0(5) . . ?
C20 C21 C17 108.6(5) . . ?
C20 C21 C22 127.2(6) . . ?
C17 C21 C22 123.6(6) . . ?
C20 C21 Mo1 72.2(3) . . ?
C17 C21 Mo1 76.3(3) . . ?
C22 C21 Mo1 124.6(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 Mo1 177.2(6) . . ?
O2 C28 Mo1 173.3(5) . . ?
N1 B1 C8 116.1(5) . . ?
N1 B1 H1A 108(3) . . ?
C8 B1 H1A 117(3) . . ?
N1 B1 H1B 104(3) . . ?
C8 B1 H1B 101(3) . . ?
H1A B1 H1B 111(4) . . ?
C7 N1 C6 112.5(5) . . ?
C7 N1 B1 124.4(5) . . ?
C6 N1 B1 123.1(5) . . ?
C7 S1 Mo1 105.0(2) . . ?
C7 S2 C5 91.1(3) . . ?
C28 Mo1 C27 77.2(3) . . ?
C28 Mo1 C21 96.2(2) . . ?
C27 Mo1 C21 133.8(2) . . ?
C28 Mo1 C20 89.9(2) . . ?
C27 Mo1 C20 98.0(2) . . ?
C21 Mo1 C20 35.9(2) . . ?
C28 Mo1 C19 118.5(3) . . ?
C27 Mo1 C19 84.0(2) . . ?
C21 Mo1 C19 58.8(2) . . ?
C20 Mo1 C19 35.7(2) . . ?
C28 Mo1 C17 130.0(2) . . ?
C27 Mo1 C17 139.4(2) . . ?
C21 Mo1 C17 35.5(2) . . ?
C20 Mo1 C17 58.9(2) . . ?
C19 Mo1 C17 57.4(2) . . ?
C28 Mo1 C18 148.3(2) . . ?
C27 Mo1 C18 106.7(2) . . ?
C21 Mo1 C18 57.8(2) . . ?
C20 Mo1 C18 58.5(2) . . ?
C19 Mo1 C18 34.5(2) . . ?
C17 Mo1 C18 33.6(2) . . ?
C28 Mo1 S1 80.59(19) . . ?
C27 Mo1 S1 133.34(18) . . ?
C21 Mo1 S1 88.82(16) . . ?
C20 Mo1 S1 122.58(19) . . ?
C19 Mo1 S1 142.42(17) . . ?
C17 Mo1 S1 85.29(15) . . ?
C18 Mo1 S1 113.61(16) . . ?
C28 Mo1 H1B 102.7(19) . . ?
C27 Mo1 H1B 73.2(19) . . ?
C21 Mo1 H1B 150.5(19) . . ?
C20 Mo1 H1B 162.3(19) . . ?
C19 Mo1 H1B 126.7(19) . . ?
C17 Mo1 H1B 118.1(19) . . ?
C18 Mo1 H1B 108.5(19) . . ?
S1 Mo1 H1B 72.5(19) . . ?
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
C1 C2 1.381(9) . ?
C1 C6 1.396(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(8) . ?
C5 S2 1.734(6) . ?
C6 N1 1.404(7) . ?
C7 N1 1.334(8) . ?
C7 S1 1.706(6) . ?
C7 S2 1.726(6) . ?
C8 C13 1.414(8) . ?
C8 C9 1.427(8) . ?
C8 B1 1.607(9) . ?
C9 C10 1.401(9) . ?
C9 C15 1.504(9) . ?
C10 C11 1.373(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(9) . ?
C11 C16 1.518(9) . ?
C12 C13 1.404(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.514(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.403(9) . ?
C17 C21 1.441(9) . ?
C17 C23 1.499(9) . ?
C17 Mo1 2.414(6) . ?
C18 C19 1.427(9) . ?
C18 C24 1.498(9) . ?
C18 Mo1 2.447(6) . ?
C19 C20 1.430(10) . ?
C19 C25 1.511(9) . ?
C19 Mo1 2.347(6) . ?
C20 C21 1.421(9) . ?
C20 C26 1.497(9) . ?
C20 Mo1 2.311(6) . ?
C21 C22 1.508(9) . ?
C21 Mo1 2.308(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O1 1.158(8) . ?
C27 Mo1 1.967(7) . ?
C28 O2 1.169(8) . ?
C28 Mo1 1.931(7) . ?
B1 N1 1.581(8) . ?
B1 H1A 1.07(5) . ?
B1 H1B 1.23(6) . ?
S1 Mo1 2.4891(16) . ?
Mo1 H1B 1.84(6) . ?
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
C6 C1 C2 C3 0.1(10) . . . . ?
C1 C2 C3 C4 -0.9(11) . . . . ?
C2 C3 C4 C5 1.0(10) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C3 C4 C5 S2 178.7(5) . . . . ?
C2 C1 C6 N1 -178.9(6) . . . . ?
C2 C1 C6 C5 0.6(9) . . . . ?
C4 C5 C6 C1 -0.4(9) . . . . ?
S2 C5 C6 C1 -179.7(5) . . . . ?
C4 C5 C6 N1 179.1(6) . . . . ?
S2 C5 C6 N1 -0.1(6) . . . . ?
C13 C8 C9 C10 1.8(9) . . . . ?
B1 C8 C9 C10 -180.0(6) . . . . ?
C13 C8 C9 C15 -177.2(6) . . . . ?
B1 C8 C9 C15 1.1(9) . . . . ?
C8 C9 C10 C11 -0.3(10) . . . . ?
C15 C9 C10 C11 178.7(6) . . . . ?
C9 C10 C11 C12 -1.5(10) . . . . ?
C9 C10 C11 C16 -176.4(6) . . . . ?
C10 C11 C12 C13 1.9(10) . . . . ?
C16 C11 C12 C13 176.7(6) . . . . ?
C11 C12 C13 C8 -0.4(9) . . . . ?
C11 C12 C13 C14 -177.7(6) . . . . ?
C9 C8 C13 C12 -1.5(9) . . . . ?
B1 C8 C13 C12 -179.6(6) . . . . ?
C9 C8 C13 C14 175.7(5) . . . . ?
B1 C8 C13 C14 -2.4(9) . . . . ?
C21 C17 C18 C19 0.6(7) . . . . ?
C23 C17 C18 C19 175.4(6) . . . . ?
Mo1 C17 C18 C19 -59.8(4) . . . . ?
C21 C17 C18 C24 -171.8(6) . . . . ?
C23 C17 C18 C24 2.9(10) . . . . ?
Mo1 C17 C18 C24 127.8(6) . . . . ?
C21 C17 C18 Mo1 60.4(4) . . . . ?
C23 C17 C18 Mo1 -124.8(6) . . . . ?
C17 C18 C19 C20 -2.1(7) . . . . ?
C24 C18 C19 C20 170.5(6) . . . . ?
Mo1 C18 C19 C20 -63.8(4) . . . . ?
C17 C18 C19 C25 -173.7(6) . . . . ?
C24 C18 C19 C25 -1.2(11) . . . . ?
Mo1 C18 C19 C25 124.6(7) . . . . ?
C17 C18 C19 Mo1 61.7(4) . . . . ?
C24 C18 C19 Mo1 -125.7(6) . . . . ?
C18 C19 C20 C21 2.7(7) . . . . ?
C25 C19 C20 C21 174.4(6) . . . . ?
Mo1 C19 C20 C21 -64.9(4) . . . . ?
C18 C19 C20 C26 -171.9(6) . . . . ?
C25 C19 C20 C26 -0.2(11) . . . . ?
Mo1 C19 C20 C26 120.5(7) . . . . ?
C18 C19 C20 Mo1 67.6(5) . . . . ?
C25 C19 C20 Mo1 -120.7(7) . . . . ?
C19 C20 C21 C17 -2.3(7) . . . . ?
C26 C20 C21 C17 172.3(6) . . . . ?
Mo1 C20 C21 C17 -68.2(4) . . . . ?
C19 C20 C21 C22 -173.7(6) . . . . ?
C26 C20 C21 C22 0.9(11) . . . . ?
Mo1 C20 C21 C22 120.3(7) . . . . ?
C19 C20 C21 Mo1 65.9(4) . . . . ?
C26 C20 C21 Mo1 -119.4(7) . . . . ?
C18 C17 C21 C20 1.1(7) . . . . ?
C23 C17 C21 C20 -173.7(6) . . . . ?
Mo1 C17 C21 C20 65.5(4) . . . . ?
C18 C17 C21 C22 172.8(6) . . . . ?
C23 C17 C21 C22 -1.9(10) . . . . ?
Mo1 C17 C21 C22 -122.7(6) . . . . ?
C18 C17 C21 Mo1 -64.5(4) . . . . ?
C23 C17 C21 Mo1 120.7(6) . . . . ?
C13 C8 B1 N1 -39.8(8) . . . . ?
C9 C8 B1 N1 142.1(6) . . . . ?
S1 C7 N1 C6 178.4(4) . . . . ?
S2 C7 N1 C6 0.3(6) . . . . ?
S1 C7 N1 B1 -2.9(8) . . . . ?
S2 C7 N1 B1 179.1(4) . . . . ?
C1 C6 N1 C7 179.4(6) . . . . ?
C5 C6 N1 C7 -0.1(7) . . . . ?
C1 C6 N1 B1 0.6(9) . . . . ?
C5 C6 N1 B1 -178.9(5) . . . . ?
C8 B1 N1 C7 127.9(6) . . . . ?
C8 B1 N1 C6 -53.4(8) . . . . ?
N1 C7 S1 Mo1 21.4(6) . . . . ?
S2 C7 S1 Mo1 -160.7(3) . . . . ?
N1 C7 S2 C5 -0.3(5) . . . . ?
S1 C7 S2 C5 -178.5(4) . . . . ?
C4 C5 S2 C7 -178.9(6) . . . . ?
C6 C5 S2 C7 0.2(5) . . . . ?
