#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:58:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178732 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/43/4084383.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_4084383
loop_
_publ_author_name
'Townsend, Erik M.'
'Hyvl, Jakub'
'Forrest, William P.'
'Schrock, Richard R.'
'Müller, Peter'
'Hoveyda, Amir H.'
_publ_section_title
;
 Synthesis of Molybdenum and Tungsten Alkylidene Complexes That Contain
 Sterically Demanding Arenethiolate Ligands.
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5334
_journal_page_last               5341
_journal_paper_doi               10.1021/om500655n
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C61 H61 Mo N2 S'
_chemical_formula_weight         950.11
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                109.152(5)
_cell_angle_beta                 103.201(6)
_cell_angle_gamma                100.459(5)
_cell_formula_units_Z            2
_cell_length_a                   10.842(2)
_cell_length_b                   14.437(3)
_cell_length_c                   17.924(4)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.60
_cell_measurement_theta_min      2.50
_cell_volume                     2477.9(9)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14892
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.265
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.746251
_exptl_absorpt_correction_T_min  0.677014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         14892
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0342
_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)+(0.0480P)²+1.8151P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14212
_reflns_number_total             14892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om500655n_si_001.cif
_cod_data_source_block           X8_13174_t5
_cod_depositor_comments
'Adding full bibliography for 4084383--4084386.cif.'
_cod_database_code               4084383
#BEGIN Tags that were not found in dictionaries:
_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   0.934
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
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
Mo1 Mo 0.00191(2) 0.27753(2) 0.22469(2) 0.01034(4) Uani 1 1 d . . . . .
C1 C 0.1382(2) 0.36703(17) 0.32066(13) 0.0149(4) Uani 1 1 d D . . . .
H1 H 0.099(3) 0.4205(18) 0.3360(19) 0.018 Uiso 1 1 d D U . . .
C2 C 0.2784(2) 0.39159(17) 0.37540(13) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.3476(2) 0.31456(18) 0.33398(15) 0.0196(4) Uani 1 1 d . . . . .
H3A H 0.3055 0.2467 0.3308 0.029 Uiso 1 1 calc R U . . .
H3B H 0.4409 0.3358 0.3669 0.029 Uiso 1 1 calc R U . . .
H3C H 0.3406 0.3121 0.2778 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2754(3) 0.3825(2) 0.45884(15) 0.0245(5) Uani 1 1 d . . . . .
H4A H 0.2208 0.4234 0.4828 0.037 Uiso 1 1 calc R U . . .
H4B H 0.3653 0.4075 0.4975 0.037 Uiso 1 1 calc R U . . .
H4C H 0.2382 0.3109 0.4490 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3460(2) 0.50112(17) 0.38866(13) 0.0163(4) Uani 1 1 d . . . . .
C6 C 0.3454(3) 0.5848(2) 0.45502(17) 0.0285(5) Uani 1 1 d . . . . .
H6 H 0.3038 0.5737 0.4938 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4047(3) 0.6844(2) 0.46588(18) 0.0327(6) Uani 1 1 d . . . . .
H7 H 0.4029 0.7402 0.5117 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4656(3) 0.7024(2) 0.41068(17) 0.0297(6) Uani 1 1 d . . . . .
H8 H 0.5070 0.7702 0.4183 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4657(3) 0.6202(2) 0.34377(18) 0.0324(6) Uani 1 1 d . . . . .
H9 H 0.5071 0.6319 0.3050 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4061(3) 0.5204(2) 0.33234(16) 0.0259(5) Uani 1 1 d . . . . .
H10 H 0.4065 0.4650 0.2857 0.031 Uiso 1 1 calc R U . . .
N1 N 0.06624(17) 0.17571(14) 0.19251(11) 0.0123(3) Uani 1 1 d . . . . .
C11 C 0.11660(19) 0.09171(15) 0.17403(12) 0.0120(3) Uani 1 1 d . . . . .
C12 C 0.2027(2) 0.08523(15) 0.12512(13) 0.0124(3) Uani 1 1 d . . . . .
C17 C 0.2286(2) 0.16313(16) 0.08691(13) 0.0144(4) Uani 1 1 d . . . . .
H17 H 0.2354 0.2315 0.1285 0.017 Uiso 1 1 calc R U . . .
C18 C 0.1109(3) 0.13795(19) 0.00998(14) 0.0217(4) Uani 1 1 d . . . . .
H18A H 0.1022 0.0713 -0.0319 0.033 Uiso 1 1 calc R U . . .
H18B H 0.1253 0.1904 -0.0130 0.033 Uiso 1 1 calc R U . . .
H18C H 0.0300 0.1361 0.0258 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3564(2) 0.1706(2) 0.06391(17) 0.0243(5) Uani 1 1 d . . . . .
H19A H 0.4304 0.1838 0.1128 0.036 Uiso 1 1 calc R U . . .
H19B H 0.3717 0.2265 0.0446 0.036 Uiso 1 1 calc R U . . .
H19C H 0.3492 0.1062 0.0196 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2543(2) 0.00125(17) 0.10945(15) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.3133 -0.0049 0.0774 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2205(2) -0.07319(19) 0.14007(16) 0.0214(4) Uani 1 1 d . . . . .
H14 H 0.2570 -0.1294 0.1292 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1339(2) -0.06598(18) 0.18633(15) 0.0202(4) Uani 1 1 d . . . . .
H15 H 0.1106 -0.1183 0.2059 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0802(2) 0.01589(17) 0.20490(13) 0.0166(4) Uani 1 1 d D . . . .
C20 C -0.0148(3) 0.02314(19) 0.25508(17) 0.0244(5) Uani 1 1 d D U . . .
H20A H -0.0370 0.0894 0.2636 0.029 Uiso 0.569(8) 1 calc R U P A 1
H20B H -0.0680 0.0675 0.2395 0.029 Uiso 0.431(8) 1 calc R U P A 2
C21 C -0.1415(5) -0.0616(6) 0.2135(5) 0.0417(17) Uani 0.569(8) 1 d D U P A 1
H21A H -0.1986 -0.0524 0.2490 0.063 Uiso 0.569(8) 1 calc R U P A 1
H21B H -0.1221 -0.1274 0.2043 0.063 Uiso 0.569(8) 1 calc R U P A 1
H21C H -0.1863 -0.0601 0.1600 0.063 Uiso 0.569(8) 1 calc R U P A 1
C22 C 0.0543(6) 0.0245(6) 0.3420(3) 0.0362(12) Uani 0.569(8) 1 d D U P A 1
H22A H -0.0069 0.0297 0.3749 0.054 Uiso 0.569(8) 1 calc R U P A 1
H22B H 0.1328 0.0833 0.3708 0.054 Uiso 0.569(8) 1 calc R U P A 1
H22C H 0.0803 -0.0386 0.3351 0.054 Uiso 0.569(8) 1 calc R U P A 1
C21A C -0.1133(8) -0.0818(6) 0.2282(7) 0.0417(17) Uani 0.431(8) 1 d D U P A 2
H21D H -0.1519 -0.1114 0.1676 0.063 Uiso 0.431(8) 1 calc R U P A 2
H21E H -0.1835 -0.0737 0.2538 0.063 Uiso 0.431(8) 1 calc R U P A 2
H21F H -0.0674 -0.1271 0.2460 0.063 Uiso 0.431(8) 1 calc R U P A 2
C22A C 0.0472(8) 0.0726(7) 0.3454(3) 0.0362(12) Uani 0.431(8) 1 d D U P A 2
H22D H -0.0214 0.0744 0.3729 0.054 Uiso 0.431(8) 1 calc R U P A 2
H22E H 0.0996 0.1425 0.3599 0.054 Uiso 0.431(8) 1 calc R U P A 2
H22F H 0.1047 0.0341 0.3638 0.054 Uiso 0.431(8) 1 calc R U P A 2
S1 S 0.00351(5) 0.34821(4) 0.12264(3) 0.01353(9) Uani 1 1 d . . . . .
C31 C 0.0568(2) 0.48450(15) 0.16628(12) 0.0123(3) Uani 1 1 d . . . . .
C32 C 0.1571(2) 0.53238(16) 0.14252(12) 0.0122(3) Uani 1 1 d . . . . .
C33 C 0.2093(2) 0.63980(16) 0.18065(13) 0.0127(4) Uani 1 1 d . . . . .
C34 C 0.1592(2) 0.69495(16) 0.24129(12) 0.0134(4) Uani 1 1 d . . . . .
H34 H 0.1985 0.7664 0.2698 0.016 Uiso 1 1 calc R U . . .
C35 C 0.0537(2) 0.64865(15) 0.26126(13) 0.0132(4) Uani 1 1 d . . . . .
C36 C 0.00020(19) 0.54179(15) 0.22261(14) 0.0128(3) Uani 1 1 d . . . . .
C37 C 0.2082(2) 0.47162(16) 0.07680(13) 0.0128(4) Uani 1 1 d . . . . .
C38 C 0.1232(2) 0.41572(17) -0.00435(13) 0.0150(4) Uani 1 1 d . . . . .
H38 H 0.0323 0.4128 -0.0165 0.018 Uiso 1 1 calc R U . . .
C39 C 0.1703(2) 0.36442(18) -0.06735(14) 0.0195(4) Uani 1 1 d . . . . .
H39 H 0.1114 0.3261 -0.1220 0.023 Uiso 1 1 calc R U . . .
C40 C 0.3039(3) 0.36924(19) -0.05034(15) 0.0214(4) Uani 1 1 d . . . . .
H40 H 0.3368 0.3355 -0.0934 0.026 Uiso 1 1 calc R U . . .
C41 C 0.3888(2) 0.42408(18) 0.03048(15) 0.0198(4) Uani 1 1 d . . . . .
H41 H 0.4798 0.4270 0.0425 0.024 Uiso 1 1 calc R U . . .
C42 C 0.3413(2) 0.47462(17) 0.09375(14) 0.0162(4) Uani 1 1 d . . . . .
H42 H 0.3998 0.5113 0.1487 0.019 Uiso 1 1 calc R U . . .
C43 C 0.3130(2) 0.69896(16) 0.15885(13) 0.0135(4) Uani 1 1 d . . . . .
C44 C 0.3056(2) 0.68343(16) 0.07610(14) 0.0153(4) Uani 1 1 d . . . . .
H44 H 0.2350 0.6311 0.0320 0.018 Uiso 1 1 calc R U . . .
C45 C 0.4005(2) 0.74385(18) 0.05799(14) 0.0186(4) Uani 1 1 d . . . . .
H45 H 0.3945 0.7325 0.0018 0.022 Uiso 1 1 calc R U . . .
C46 C 0.5042(2) 0.82104(19) 0.12215(16) 0.0216(4) Uani 1 1 d . . . . .
H46 H 0.5695 0.8619 0.1099 0.026 Uiso 1 1 calc R U . . .
C47 C 0.5117(2) 0.83787(19) 0.20420(16) 0.0224(5) Uani 1 1 d . . . . .
H47 H 0.5817 0.8910 0.2480 0.027 Uiso 1 1 calc R U . . .
C48 C 0.4175(2) 0.77749(17) 0.22271(16) 0.0177(4) Uani 1 1 d . . . . .
H48 H 0.4239 0.7895 0.2790 0.021 Uiso 1 1 calc R U . . .
C49 C -0.0005(2) 0.71598(16) 0.32045(13) 0.0155(4) Uani 1 1 d . . . . .
C50 C 0.0832(2) 0.78527(18) 0.39803(14) 0.0214(4) Uani 1 1 d . . . . .
H50 H 0.1744 0.7889 0.4131 0.026 Uiso 1 1 calc R U . . .
C51 C 0.0347(3) 0.8493(2) 0.45371(16) 0.0293(6) Uani 1 1 d . . . . .
H51 H 0.0927 0.8954 0.5068 0.035 Uiso 1 1 calc R U . . .
C52 C -0.0976(3) 0.8464(2) 0.43226(17) 0.0273(5) Uani 1 1 d . . . . .
H52 H -0.1304 0.8905 0.4702 0.033 Uiso 1 1 calc R U . . .
C53 C -0.1817(3) 0.7784(2) 0.35476(17) 0.0251(5) Uani 1 1 d . . . . .
H53 H -0.2723 0.7765 0.3397 0.030 Uiso 1 1 calc R U . . .
C54 C -0.1347(2) 0.71270(18) 0.29865(15) 0.0202(4) Uani 1 1 d . . . . .
H54 H -0.1933 0.6660 0.2460 0.024 Uiso 1 1 calc R U . . .
C55 C -0.1162(2) 0.49161(16) 0.24048(13) 0.0152(4) Uani 1 1 d . . . . .
C56 C -0.1129(3) 0.50170(18) 0.32124(15) 0.0202(4) Uani 1 1 d . . . . .
H56 H -0.0343 0.5397 0.3662 0.024 Uiso 1 1 calc R U . . .
C57 C -0.2246(3) 0.4561(2) 0.33582(18) 0.0287(6) Uani 1 1 d . . . . .
H57 H -0.2214 0.4621 0.3907 0.034 Uiso 1 1 calc R U . . .
C58 C -0.3399(3) 0.4022(2) 0.2711(2) 0.0317(6) Uani 1 1 d . . . . .
H58 H -0.4155 0.3707 0.2815 0.038 Uiso 1 1 calc R U . . .
C59 C -0.3456(3) 0.3937(2) 0.1909(2) 0.0278(5) Uani 1 1 d . . . . .
H59 H -0.4255 0.3578 0.1466 0.033 Uiso 1 1 calc R U . . .
C60 C -0.2344(2) 0.43791(18) 0.17559(15) 0.0206(4) Uani 1 1 d . . . . .
H60 H -0.2384 0.4317 0.1206 0.025 Uiso 1 1 calc R U . . .
N2 N -0.15690(18) 0.23105(14) 0.26087(12) 0.0162(3) Uani 1 1 d . . . . .
C61 C -0.2821(2) 0.1320(2) 0.10820(16) 0.0230(5) Uani 1 1 d . . . . .
H61A H -0.3692 0.0845 0.0741 0.034 Uiso 1 1 calc R U . . .
H61B H -0.2135 0.0989 0.0966 0.034 Uiso 1 1 calc R U . . .
H61C H -0.2708 0.1931 0.0950 0.034 Uiso 1 1 calc R U . . .
C62 C -0.2714(2) 0.16198(18) 0.19848(15) 0.0193(4) Uani 1 1 d . . . . .
C63 C -0.3607(2) 0.1307(2) 0.23411(19) 0.0277(5) Uani 1 1 d . . . . .
H63 H -0.4464 0.0845 0.2058 0.033 Uiso 1 1 calc R U . . .
C64 C -0.3010(3) 0.1806(2) 0.32213(19) 0.0291(6) Uani 1 1 d . . . . .
H64 H -0.3402 0.1734 0.3630 0.035 Uiso 1 1 calc R U . . .
C65 C -0.1773(2) 0.24055(19) 0.33724(15) 0.0205(4) Uani 1 1 d . . . . .
C66 C -0.0760(3) 0.3056(2) 0.41933(16) 0.0271(5) Uani 1 1 d . . . . .
H66A H -0.1154 0.3089 0.4639 0.041 Uiso 1 1 calc R U . . .
H66B H -0.0444 0.3746 0.4211 0.041 Uiso 1 1 calc R U . . .
H66C H -0.0019 0.2760 0.4268 0.041 Uiso 1 1 calc R U . . .
C1S C 0.5785(5) 1.0088(3) 0.4509(3) 0.0566(10) Uani 1 1 d . . . . .
H1S H 0.6337 1.0152 0.4177 0.068 Uiso 1 1 calc R U . . .
C2S C 0.4492(5) 1.0073(3) 0.4244(3) 0.0608(11) Uani 1 1 d . . . . .
H2S H 0.4142 1.0120 0.3725 0.073 Uiso 1 1 calc R U . . .
C3S C 0.3704(4) 0.9992(3) 0.4733(3) 0.0604(12) Uani 1 1 d . . . . .
H3S H 0.2808 0.9989 0.4554 0.072 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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
N1 Mo1 C1 101.36(9) . .
N1 Mo1 N2 108.21(8) . .
C1 Mo1 N2 107.43(9) . .
N1 Mo1 S1 103.46(6) . .
C1 Mo1 S1 106.65(7) . .
N2 Mo1 S1 126.91(6) . .
C2 C1 Mo1 147.74(16) . .
C2 C1 H1 113.7(19) . .
Mo1 C1 H1 98.3(19) . .
C1 C2 C5 106.04(18) . .
C1 C2 C3 110.37(18) . .
C5 C2 C3 112.36(18) . .
C1 C2 C4 109.03(18) . .
C5 C2 C4 111.30(18) . .
C3 C2 C4 107.72(19) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C10 117.6(2) . .
C6 C5 C2 121.6(2) . .
C10 C5 C2 120.7(2) . .
C5 C6 C7 121.5(2) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C8 C7 C6 120.4(2) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 118.9(3) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
C8 C9 C10 121.0(3) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C5 C10 C9 120.6(2) . .
C5 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C11 N1 Mo1 173.87(15) . .
N1 C11 C16 118.96(18) . .
N1 C11 C12 118.83(18) . .
C16 C11 C12 122.21(19) . .
C13 C12 C11 117.43(19) . .
C13 C12 C17 122.27(18) . .
C11 C12 C17 120.16(18) . .
C12 C17 C19 113.51(19) . .
C12 C17 C18 109.39(18) . .
C19 C17 C18 110.09(19) . .
C12 C17 H17 107.9 . .
C19 C17 H17 107.9 . .
C18 C17 H17 107.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C14 C13 C12 120.9(2) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C15 C14 C13 120.4(2) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 121.6(2) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C15 C16 C11 117.4(2) . .
C15 C16 C20 121.4(2) . .
C11 C16 C20 121.21(19) . .
C22A C20 C16 115.0(4) . .
C21 C20 C16 113.5(4) . .
C22A C20 C21A 112.7(5) . .
C16 C20 C21A 110.5(4) . .
C21 C20 C22 109.9(4) . .
C16 C20 C22 109.2(3) . .
C21 C20 H20A 108.0 . .
C16 C20 H20A 108.0 . .
C22 C20 H20A 108.0 . .
C22A C20 H20B 106.0 . .
C16 C20 H20B 106.0 . .
C21A C20 H20B 106.0 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C21A H21D 109.5 . .
C20 C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C20 C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C20 C22A H22D 109.5 . .
C20 C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C20 C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C31 S1 Mo1 112.66(7) . .
C32 C31 C36 121.42(18) . .
C32 C31 S1 117.39(15) . .
C36 C31 S1 121.19(15) . .
C31 C32 C33 119.08(18) . .
C31 C32 C37 121.13(18) . .
C33 C32 C37 119.79(18) . .
C34 C33 C32 118.75(19) . .
C34 C33 C43 117.46(18) . .
C32 C33 C43 123.78(18) . .
C35 C34 C33 122.42(19) . .
C35 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
C34 C35 C36 118.93(18) . .
C34 C35 C49 117.92(18) . .
C36 C35 C49 123.10(19) . .
C35 C36 C31 119.07(18) . .
C35 C36 C55 119.60(18) . .
C31 C36 C55 121.32(18) . .
C42 C37 C38 118.83(19) . .
C42 C37 C32 121.09(19) . .
C38 C37 C32 119.96(18) . .
C39 C38 C37 120.9(2) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C38 C39 C40 120.0(2) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C41 119.4(2) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C42 C41 C40 120.6(2) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C37 120.3(2) . .
C41 C42 H42 119.8 . .
C37 C42 H42 119.8 . .
C48 C43 C44 118.4(2) . .
C48 C43 C33 119.20(19) . .
C44 C43 C33 122.23(19) . .
C45 C44 C43 120.8(2) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 120.1(2) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 119.6(2) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C46 C47 C48 120.5(2) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C47 C48 C43 120.5(2) . .
C47 C48 H48 119.7 . .
C43 C48 H48 119.7 . .
C50 C49 C54 118.9(2) . .
C50 C49 C35 119.9(2) . .
C54 C49 C35 121.2(2) . .
C51 C50 C49 120.7(2) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C52 C51 C50 120.5(2) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C51 C52 C53 119.3(2) . .
C51 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C52 C53 C54 120.8(2) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C53 C54 C49 119.8(2) . .
C53 C54 H54 120.1 . .
C49 C54 H54 120.1 . .
C56 C55 C60 118.9(2) . .
C56 C55 C36 121.6(2) . .
C60 C55 C36 119.33(19) . .
C57 C56 C55 120.0(2) . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C58 C57 C56 120.5(2) . .
C58 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
C57 C58 C59 120.1(2) . .
C57 C58 H58 119.9 . .
C59 C58 H58 119.9 . .
C60 C59 C58 119.9(3) . .
C60 C59 H59 120.1 . .
C58 C59 H59 120.1 . .
C59 C60 C55 120.6(2) . .
C59 C60 H60 119.7 . .
C55 C60 H60 119.7 . .
C65 N2 C62 106.92(19) . .
C65 N2 Mo1 134.99(16) . .
C62 N2 Mo1 117.45(15) . .
C62 C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C63 C62 N2 109.5(2) . .
C63 C62 C61 129.4(2) . .
N2 C62 C61 121.2(2) . .
C62 C63 C64 107.1(2) . .
C62 C63 H63 126.5 . .
C64 C63 H63 126.5 . .
C65 C64 C63 108.0(2) . .
C65 C64 H64 126.0 . .
C63 C64 H64 126.0 . .
C64 C65 N2 108.6(2) . .
C64 C65 C66 128.0(2) . .
N2 C65 C66 123.4(2) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C2S C1S C3S 120.3(4) . 2_676
C2S C1S H1S 119.9 . .
C3S C1S H1S 119.9 2_676 .
C1S C2S C3S 119.5(5) . .
C1S C2S H2S 120.3 . .
C3S C2S H2S 120.3 . .
C2S C3S C1S 120.2(4) . 2_676
C2S C3S H3S 119.9 . .
C1S C3S H3S 119.9 2_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 1.7262(18) .
Mo1 C1 1.871(2) .
Mo1 N2 2.0522(18) .
Mo1 S1 2.3708(7) .
C1 C2 1.515(3) .
C1 H1 0.944(17) .
C2 C5 1.532(3) .
C2 C3 1.539(3) .
C2 C4 1.551(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.392(3) .
C5 C10 1.393(3) .
C6 C7 1.395(4) .
C6 H6 0.9500 .
C7 C8 1.374(4) .
C7 H7 0.9500 .
C8 C9 1.384(4) .
C8 H8 0.9500 .
C9 C10 1.394(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
N1 C11 1.392(3) .
C11 C16 1.414(3) .
C11 C12 1.415(3) .
C12 C13 1.398(3) .
C12 C17 1.514(3) .
C17 C19 1.529(3) .
C17 C18 1.537(3) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C13 C14 1.388(3) .
C13 H13 0.9500 .
C14 C15 1.383(3) .
C14 H14 0.9500 .
C15 C16 1.388(3) .
C15 H15 0.9500 .
C16 C20 1.510(3) .
C20 C22A 1.467(6) .
C20 C21 1.504(5) .
C20 C21A 1.538(6) .
C20 C22 1.559(5) .
C20 H20A 1.0000 .
C20 H20B 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
S1 C31 1.786(2) .
C31 C32 1.405(3) .
C31 C36 1.414(3) .
C32 C33 1.415(3) .
C32 C37 1.503(3) .
C33 C34 1.403(3) .
C33 C43 1.489(3) .
C34 C35 1.396(3) .
C34 H34 0.9500 .
C35 C36 1.410(3) .
C35 C49 1.494(3) .
C36 C55 1.492(3) .
C37 C42 1.395(3) .
C37 C38 1.401(3) .
C38 C39 1.391(3) .
C38 H38 0.9500 .
C39 C40 1.394(3) .
C39 H39 0.9500 .
C40 C41 1.395(4) .
C40 H40 0.9500 .
C41 C42 1.395(3) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.403(3) .
C43 C44 1.406(3) .
C44 C45 1.392(3) .
C44 H44 0.9500 .
C45 C46 1.394(3) .
C45 H45 0.9500 .
C46 C47 1.390(4) .
C46 H46 0.9500 .
C47 C48 1.391(3) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.392(3) .
C49 C54 1.405(3) .
C50 C51 1.392(3) .
C50 H50 0.9500 .
C51 C52 1.387(4) .
C51 H51 0.9500 .
C52 C53 1.388(4) .
C52 H52 0.9500 .
C53 C54 1.398(3) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.398(3) .
C55 C60 1.401(3) .
C56 C57 1.392(3) .
C56 H56 0.9500 .
C57 C58 1.381(4) .
C57 H57 0.9500 .
C58 C59 1.389(4) .
C58 H58 0.9500 .
C59 C60 1.386(3) .
C59 H59 0.9500 .
C60 H60 0.9500 .
N2 C65 1.402(3) .
N2 C62 1.404(3) .
C61 C62 1.502(3) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.365(3) .
C63 C64 1.430(4) .
C63 H63 0.9500 .
C64 C65 1.372(3) .
C64 H64 0.9500 .
C65 C66 1.494(4) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C1S C2S 1.367(7) .
C1S C3S 1.395(7) 2_676
C1S H1S 0.9500 .
C2S C3S 1.373(7) .
C2S H2S 0.9500 .
C3S C1S 1.395(7) 2_676
C3S H3S 0.9500 .
