#------------------------------------------------------------------------------
#$Date: 2023-07-01 03:07:59 +0200 (Sat 01 de Jul de 2023) $
#$Revision: 284738 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/69/7246970.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_7246970
loop_
_publ_author_name
'Hanzl, Lukáš'
'Vinklárek, Jaromír'
'Dostál, Libor'
'Císařová, Ivana'
'Litecká, Miroslava'
'Honzíček, Jan'
_publ_section_title
;
 Stabilization of propene molybdenum and tungsten half--sandwich complexes
 by intramolecular coordination of a thioether function
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              19746
_journal_page_last               19756
_journal_paper_doi               10.1039/D3RA03383J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety
'C15 H21 Mo O3 S2, B F4, 0.785(Cl), C0.5 H Cl0.215'
_chemical_formula_sum            'C15.5 H22 B Cl F4 Mo O3 S2'
_chemical_formula_weight         538.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-01-25
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-02-24 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.40920(10)
_cell_length_b                   17.28130(10)
_cell_length_c                   16.20890(10)
_cell_measurement_reflns_used    43523
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.1740
_cell_measurement_theta_min      3.7370
_cell_volume                     2044.26(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  -5.00   0.50    0.30    --  -47.70  57.00 -60.00   98
  2  ω    -42.00 -16.00   0.50    0.30    --    6.00 125.00 -49.44   52
  3  ω     -9.00  21.00   0.50    0.30    --   22.00  96.00 -78.15   60
  4  ω     10.00  40.00   0.50    0.30    --   38.00  91.00 -26.31   60
  5  ω     30.00  55.00   0.50    0.30    --   54.00  79.00 -40.19   50
  6  ω     71.00  97.00   0.50    0.30    --   54.00  79.00 -40.19   52
  7  ω     63.00  90.00   0.50    0.30    --   50.00  77.00  17.08   54
  8  ω     98.00 123.00   0.50    0.30    --   54.00  79.00  73.40   50
  9  ω    121.00 146.00   0.50    0.30    --   74.00  77.00  52.31   50
 10  ω    106.00 178.00   0.50    1.20    --  107.74 103.00 -28.00  144
 11  ω    149.00 177.00   0.50    1.20    --  107.74  37.00  60.00   56
 12  ω    126.00 178.00   0.50    1.20    --  107.74   0.00  60.00  104
 13  ω    101.00 126.00   0.50    0.30    --   54.00  72.00 166.18   50
 14  ω     77.00 103.00   0.50    0.30    --   54.00  76.00 126.30   52
 15  ω     49.00  75.00   0.50    0.30    --   70.00  75.00 168.25   52
 16  ω     42.00  68.00   0.50    0.30    --   54.00  72.00 166.18   52
 17  ω     43.00  68.00   0.50    0.30    --   66.00  77.00 121.39   50
 18  ω     38.00  63.00   0.50    0.30    --   62.00  80.00  96.04   50
 19  ω     51.00  77.00   0.50    0.30    --   74.00  77.00  79.40   52
 20  ω     51.00  77.00   0.50    0.30    --   74.00  77.00  52.31   52
 21  ω     53.00  79.00   0.50    0.30    --   74.00  75.00  32.56   52
 22  ω     37.00  63.00   0.50    0.30    --   58.00  78.00 -43.12   52
 23  ω     27.00  57.00   0.50    0.30    --   50.00  77.00  17.08   60
 24  ω     31.00  57.00   0.50    0.30    --   54.00  77.00  44.93   52
 25  ω     30.00  57.00   0.50    0.30    --   54.00  79.00  73.40   54
 26  ω     33.00  59.00   0.50    0.30    --   54.00  76.00 126.30   52
 27  ω     17.00  42.00   0.50    0.30    --   46.00  90.00 126.35   50
 28  ω      8.00  33.00   0.50    0.30    --   38.00  93.00 178.85   50
 29  ω     -8.00  17.00   0.50    0.30    --   26.00 100.00 111.87   50
 30  ω     13.00  38.00   0.50    0.30    --   42.00  90.00  39.87   50
 31  ω     30.00  56.00   0.50    0.30    --   54.00  80.00 -99.61   52
 32  ω     47.00  75.00   0.50    0.30    --   70.00  78.00-122.44   56
 33  ω     31.00  80.00   0.50    0.30    --   54.00  78.00-126.67   98
 34  ω    111.00 136.00   0.50    0.30    --   70.00  78.00-122.44   50
 35  ω     92.00 176.00   0.50    1.20    --  107.74  77.00-180.00  168
 36  ω    115.00 174.00   0.50    1.20    --  107.74 125.00 -90.00  118
 37  ω    108.00 160.00   0.50    1.20    --  107.74  37.00 -90.00  104
 38  ω     98.00 156.00   0.50    1.20    --  107.74  37.00-120.00  116
 39  ω     86.00 153.00   0.50    1.20    --  107.74  77.00 -90.00  134
 40  ω    116.00 176.00   0.50    1.20    --  107.74 125.00 -60.00  120
 41  ω     97.00 144.00   0.50    1.20    --  107.74  37.00  60.00   94
 42  ω     95.00 174.00   0.50    1.20    --  107.74  57.00 150.00  158
 43  ω     95.00 172.00   0.50    1.20    --  107.74  57.00  90.00  154
 44  ω     80.00 113.00   0.50    1.20    --  107.74   0.00  60.00   66
 45  ω     85.00 178.00   0.50    1.20    --  107.74  77.00 120.00  186
 46  ω     87.00 166.00   0.50    1.20    --  107.74  77.00 -60.00  158
 47  ω     94.00 178.00   0.50    1.20    --  107.74  57.00-120.00  168
 48  ω     77.00 106.00   0.50    1.20    --  107.74 -99.00   0.00   58
 49  ω     49.00  75.00   0.50    1.20    --  107.74 -57.00 -30.00   52
 50  ω     47.00  74.00   0.50    1.20    --  107.74 -57.00  30.00   54
 51  ω     39.00  69.00   0.50    1.20    --  107.74 -99.00   0.00   60
 52  ω     39.00  65.00   0.50    1.20    --  107.74 -57.00  60.00   52
 53  ω     76.00 106.00   0.50    1.20    --  107.74 -99.00 120.00   60
 54  ω     48.00  74.00   0.50    1.20    --  107.74 -99.00 120.00   52
 55  ω     35.00 101.00   0.50    1.20    --  107.74 -99.00  60.00  132
 56  ω     35.00 105.00   0.50    1.20    --  107.74 -99.00 -60.00  140
 57  ω     69.00 105.00   0.50    1.20    --  107.74 -99.00-120.00   72
 58  ω     79.00 111.00   0.50    1.20    --  107.74-125.00-180.00   64
 59  ω     41.00  67.00   0.50    1.20    --  107.74 -57.00-150.00   52
 60  ω     37.00  68.00   0.50    1.20    --  107.74 -57.00 -90.00   62
 61  ω     35.00 106.00   0.50    1.20    --  107.74-103.00-130.00  142
 62  ω     35.00  62.00   0.50    1.20    --  107.74 -99.00-120.00   54
 63  ω     35.00  70.00   0.50    1.20    --  107.74-125.00-180.00   70
 64  ω     15.00  83.00   0.50    0.30    --   47.70-103.00-130.00  136
 65  ω     53.00  79.00   0.50    1.20    --  107.74   0.00  60.00   52
 66  ω     38.00  67.00   0.50    0.30    --   58.00  75.00-158.43   58
 67  ω    -66.00 -40.00   0.50    0.30    --  -62.00 -75.00 -19.81   52
 68  ω    -71.00 -45.00   0.50    0.30    --  -66.00 -72.00 -29.04   52
 69  ω    -72.00 -45.00   0.50    0.30    --  -66.00 -72.00 -84.53   54
 70  ω    -78.00 -53.00   0.50    1.20    --  -74.00 -73.00-127.54   50
 71  ω    -80.00 -54.00   0.50    1.20    --  -78.00 -79.00-100.38   52
 72  ω    -82.00 -55.00   0.50    1.20    --  -78.00 -76.00 -55.24   54
 73  ω    -80.00 -54.00   0.50    1.20    --  -74.00 -74.00 -12.86   52
 74  ω    -87.00 -61.00   0.50    1.20    --  -82.00 -72.00 -17.35   52
 75  ω    -90.00 -63.00   0.50    1.20    --  -86.25 -77.00 -60.00   54
 76  ω    -89.00 -63.00   0.50    1.20    --  -86.25 -77.00 -30.00   52
 77  ω    -94.00 -66.00   0.50    1.20    --  -86.25 -71.00   3.24   56
 78  ω    -97.00 -64.00   0.50    1.20    --  -86.00 -74.00 -20.28   66
 79  ω   -102.00 -63.00   0.50    1.20    --  -86.25 -78.00  58.73   78
 80  ω    -83.00 -57.00   0.50    1.20    --  -78.00 -78.00  96.51   52
 81  ω    -82.00 -56.00   0.50    1.20    --  -74.00 -66.00 132.57   52
 82  ω    -82.00 -56.00   0.50    1.20    --  -78.00 -75.00 133.57   52
 83  ω    -87.00 -62.00   0.50    1.20    --  -86.25 -80.00 162.46   50
 84  ω    -91.00 -63.00   0.50    1.20    --  -86.25 -77.00 120.00   56
 85  ω    -93.00 -66.00   0.50    1.20    --  -86.25 -74.00 102.79   54
 86  ω    -95.00 -64.00   0.50    1.20    --  -86.00 -77.00  70.90   62
 87  ω    -87.00 -36.00   0.50    0.30    --  -47.70 -19.00 150.00  102
 88  ω   -102.00 -66.00   0.50    1.20    --  -86.25 -70.00  77.44   72
 89  ω   -110.00 -67.00   0.50    1.20    --  -86.25 -77.00 150.00   86
 90  ω   -122.00 -96.00   0.50    0.30    --  -47.70 -19.00 150.00   52
 91  ω   -112.00 -63.00   0.50    1.20    --  -86.25 -77.00  43.39   98
 92  ω   -121.00 -38.00   0.50    0.30    --  -47.70 -19.00 -30.00  166
 93  ω    -92.00 -66.00   0.50    1.20    --  -86.25 -73.00-144.69   52
 94  ω    -82.00 -56.00   0.50    1.20    --  -78.00 -74.00-166.33   52
 95  ω    -96.00 -63.00   0.50    1.20    --  -86.25 -77.00-180.00   66
 96  ω    -91.00 -63.00   0.50    1.20    --  -86.25 -77.00-120.00   56
 97  ω    -97.00 -63.00   0.50    1.20    --  -86.25 -77.00 -90.00   68
 98  ω   -103.00 -67.00   0.50    1.20    --  -86.25 -67.00-174.92   72
 99  ω   -122.00 -44.00   0.50    0.30    --  -47.70 -19.00-120.00  156
100  ω    -81.00   7.00   0.50    0.30    --  -47.70 103.00 -28.00  176
101  ω    -81.00 -13.00   0.50    1.20    --  -86.25 103.00 -28.00  136
102  ω   -142.00-116.00   0.50    1.20    --  -86.25 -73.00-144.69   52
103  ω   -144.00-118.00   0.50    1.20    --  -86.25 -77.00-120.00   52
104  ω   -159.00 -84.00   0.50    1.20    --  -86.25-103.00-130.00  150
105  ω   -152.00-125.00   0.50    1.20    --  -86.25 -77.00 -60.00   54
106  ω   -145.00 -64.00   0.50    1.20    --  -86.25 -80.00  29.48  162
107  ω   -153.00-128.00   0.50    1.20    --  -86.25 -80.00 162.46   50
108  ω   -157.00-127.00   0.50    1.20    --  -86.25 -70.00  77.44   60
109  ω   -158.00-127.00   0.50    1.20    --  -86.25 -67.00-174.92   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0146588000
_diffrn_orient_matrix_UB_12      0.0158628000
_diffrn_orient_matrix_UB_13      -0.0921623000
_diffrn_orient_matrix_UB_21      0.0617148000
_diffrn_orient_matrix_UB_22      -0.0841978000
_diffrn_orient_matrix_UB_23      -0.0093853000
_diffrn_orient_matrix_UB_31      -0.2012271000
_diffrn_orient_matrix_UB_32      -0.0247219000
_diffrn_orient_matrix_UB_33      -0.0270566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.373
_diffrn_reflns_theta_min         3.769
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.831
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0363
_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)+8.6075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4222
_reflns_number_total             4295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra03383j2.cif
_cod_data_source_block           jv210503mo_01_cu_100k-gg
_cod_original_formula_sum        'C15.50 H22 B Cl F4 Mo O3 S2'
_cod_database_code               7246970
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C15 H21 S2 O3 Mo B F4'
_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_max   0.843
_shelx_estimated_absorpt_t_min   0.271
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl2)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
 Fixed Sof: C16(0.5) H16a(0.5) H16b(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C9(H9a,H9b), C15(H15a,H15b), C13(H13a,H13b), C12(H12a,H12b),
 C14(H14a,H14b), C8(H8a,H8b), C16(H16a,H16b)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C7(H7)
3.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.707
loop_
_space_group_symop_operation_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_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
Mo Mo 0.41867(4) 0.34735(2) 0.86737(2) 0.01634(8) Uani 1 1 d . . . . .
S1 S 0.19100(12) 0.38925(5) 0.95705(5) 0.01846(18) Uani 1 1 d . . . . .
S2 S 0.18328(13) 0.42590(5) 0.77249(5) 0.02113(19) Uani 1 1 d . . . . .
O2 O 0.7068(4) 0.43215(17) 0.99920(18) 0.0288(6) Uani 1 1 d . . . . .
O1 O 0.6778(4) 0.43756(17) 0.76558(19) 0.0314(7) Uani 1 1 d . . . . .
C2 C 0.5959(5) 0.4024(2) 0.9511(2) 0.0216(8) Uani 1 1 d . . . . .
C1 C 0.5822(5) 0.4028(2) 0.8003(2) 0.0230(8) Uani 1 1 d . . . . .
C6 C 0.5709(5) 0.2342(2) 0.8604(3) 0.0240(8) Uani 1 1 d . . . . .
H6 H 0.699265 0.234849 0.860931 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4319(5) 0.2384(2) 0.7882(2) 0.0219(8) Uani 1 1 d . . . . .
H5 H 0.451205 0.242771 0.732001 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2598(5) 0.2349(2) 0.8146(2) 0.0207(7) Uani 1 1 d . . . . .
H4 H 0.143308 0.236089 0.779261 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2962(5) 0.3845(2) 1.0671(2) 0.0232(8) Uani 1 1 d . . . . .
H10A H 0.350053 0.332512 1.079496 0.028 Uiso 1 1 calc R U . . .
H10B H 0.396690 0.422918 1.078159 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0387(5) 0.3058(2) 0.9457(2) 0.0241(8) Uani 1 1 d . . . . .
H9A H -0.043393 0.309006 0.987682 0.029 Uiso 1 1 calc R U . . .
H9B H -0.038393 0.306719 0.889355 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1588(6) 0.4005(3) 1.1245(2) 0.0289(9) Uani 1 1 d . . . . .
H11A H 0.096330 0.449668 1.108630 0.043 Uiso 1 1 calc R U . . .
H11B H 0.222846 0.403572 1.182545 0.043 Uiso 1 1 calc R U . . .
H11C H 0.068377 0.358609 1.119245 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2924(5) 0.2291(2) 0.9036(2) 0.0209(7) Uani 1 1 d . . . . .
C7 C 0.4838(5) 0.2290(2) 0.9316(2) 0.0229(8) Uani 1 1 d . . . . .
H7 H 0.543800 0.226050 0.988298 0.027 Uiso 1 1 calc R U . . .
F3 F 0.5994(3) 0.30735(15) 0.63179(14) 0.0335(6) Uani 1 1 d . . . . .
O3 O 0.1155(5) 0.5383(2) 0.6196(2) 0.0509(10) Uani 1 1 d . . . . .
C15 C 0.1938(7) 0.4051(3) 0.6638(2) 0.0385(11) Uani 1 1 d . . . . .
H15A H 0.320182 0.413012 0.653217 0.046 Uiso 1 1 calc R U . . .
H15B H 0.159168 0.350493 0.650896 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1016(7) 0.5669(3) 0.7009(3) 0.0372(11) Uani 1 1 d . . . . .
H13A H -0.024426 0.557994 0.711555 0.045 Uiso 1 1 calc R U . . .
H13B H 0.124003 0.623365 0.702638 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2378(6) 0.5279(2) 0.7700(3) 0.0296(9) Uani 1 1 d . . . . .
H12A H 0.230370 0.551881 0.824759 0.036 Uiso 1 1 calc R U . . .
H12B H 0.364100 0.534648 0.758875 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0628(8) 0.4586(3) 0.6085(3) 0.0506(15) Uani 1 1 d . . . . .
H14A H 0.058811 0.444083 0.549103 0.061 Uiso 1 1 calc R U . . .
H14B H -0.061874 0.452024 0.621593 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3920(8) 0.0392(3) 0.9338(9) 0.060(2) Uani 0.79(3) 1 d . . P A 2
F1 F 0.8468(3) 0.27833(16) 0.73105(15) 0.0359(6) Uani 1 1 d . . . . .
F4 F 0.8744(4) 0.2824(2) 0.59410(19) 0.0621(10) Uani 1 1 d . . . . .
F2 F 0.7141(4) 0.18704(17) 0.6419(2) 0.0625(10) Uani 1 1 d . . . . .
B1 B 0.7596(7) 0.2638(3) 0.6498(3) 0.0280(10) Uani 1 1 d . . . . .
C8 C 0.1448(6) 0.2298(2) 0.9571(2) 0.0254(8) Uani 1 1 d . . . . .
H8A H 0.201063 0.223459 1.016730 0.031 Uiso 1 1 calc R U . . .
H8B H 0.059817 0.185995 0.941221 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5821(13) 0.0455(5) 1.0013(6) 0.036(2) Uani 0.5 1 d . . P A 1
H16A H 0.561088 0.097440 1.023653 0.043 Uiso 0.5 1 calc R U P A 1
H16B H 0.707614 0.045583 0.988027 0.043 Uiso 0.5 1 calc R U P A 1
Cl2 Cl 0.4220(19) 0.0341(6) 0.9021(12) 0.037(3) Uani 0.21(3) 1 d . . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -1 0.0268
0 -2 1 0.0074
-2 0 -1 0.1062
0 -1 -1 0.0222
0 1 1 0.0021
1 0 -1 0.0919
-1 0 1 0.0927
0 0 -1 0.0308
0 0 1 0.0058
0 1 -1 0.0294
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
S2 Mo S1 74.61(3) . . ?
C2 Mo S1 84.03(11) . . ?
C2 Mo S2 118.15(11) . . ?
C2 Mo C1 75.46(15) . . ?
C2 Mo C6 99.95(15) . . ?
C2 Mo C5 134.22(15) . . ?
C2 Mo C4 152.04(14) . . ?
C2 Mo C3 119.55(14) . . ?
C2 Mo C7 93.10(14) . . ?
C1 Mo S1 134.71(11) . . ?
C1 Mo S2 80.25(11) . . ?
C1 Mo C6 91.89(15) . . ?
C1 Mo C5 90.07(15) . . ?
C1 Mo C4 120.55(14) . . ?
C1 Mo C3 148.21(14) . . ?
C1 Mo C7 124.70(15) . . ?
C6 Mo S1 131.69(11) . . ?
C6 Mo S2 137.12(10) . . ?
C6 Mo C5 36.32(14) . . ?
C6 Mo C4 59.51(13) . . ?
C6 Mo C3 59.27(14) . . ?
C6 Mo C7 36.11(14) . . ?
C5 Mo S1 131.15(10) . . ?
C5 Mo S2 101.15(10) . . ?
C5 Mo C4 35.41(13) . . ?
C5 Mo C3 59.01(13) . . ?
C5 Mo C7 59.90(13) . . ?
C4 Mo S1 96.00(10) . . ?
C4 Mo S2 88.45(9) . . ?
C4 Mo C3 35.14(12) . . ?
C3 Mo S1 76.80(9) . . ?
C3 Mo S2 110.86(10) . . ?
C7 Mo S1 95.91(10) . . ?
C7 Mo S2 145.42(10) . . ?
C7 Mo C4 59.02(13) . . ?
C7 Mo C3 35.19(13) . . ?
C10 S1 Mo 109.66(13) . . ?
C10 S1 C9 102.53(18) . . ?
C9 S1 Mo 100.31(13) . . ?
C15 S2 Mo 110.22(14) . . ?
C12 S2 Mo 113.92(14) . . ?
C12 S2 C15 97.1(2) . . ?
O2 C2 Mo 176.4(3) . . ?
O1 C1 Mo 176.1(3) . . ?
Mo C6 H6 119.7 . . ?
C5 C6 Mo 72.6(2) . . ?
C5 C6 H6 126.1 . . ?
C7 C6 Mo 73.4(2) . . ?
C7 C6 H6 126.1 . . ?
C7 C6 C5 107.8(3) . . ?
Mo C5 H5 120.0 . . ?
C6 C5 Mo 71.0(2) . . ?
C6 C5 H5 125.9 . . ?
C4 C5 Mo 74.8(2) . . ?
C4 C5 C6 108.2(3) . . ?
C4 C5 H5 125.9 . . ?
Mo C4 H4 123.0 . . ?
C5 C4 Mo 69.8(2) . . ?
C5 C4 H4 126.1 . . ?
C5 C4 C3 107.7(3) . . ?
C3 C4 Mo 72.7(2) . . ?
C3 C4 H4 126.1 . . ?
S1 C10 H10A 109.2 . . ?
S1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 S1 111.9(3) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
S1 C9 H9A 109.2 . . ?
S1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 S1 111.9(3) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C3 Mo 72.1(2) . . ?
C4 C3 C8 124.7(3) . . ?
C7 C3 Mo 70.2(2) . . ?
C7 C3 C4 108.1(3) . . ?
C7 C3 C8 127.0(3) . . ?
C8 C3 Mo 119.6(2) . . ?
Mo C7 H7 120.7 . . ?
C6 C7 Mo 70.5(2) . . ?
C6 C7 H7 126.0 . . ?
C3 C7 Mo 74.6(2) . . ?
C3 C7 C6 108.1(3) . . ?
C3 C7 H7 126.0 . . ?
C13 O3 C14 112.7(4) . . ?
S2 C15 H15A 109.9 . . ?
S2 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C14 C15 S2 108.8(3) . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
O3 C13 H13A 109.1 . . ?
O3 C13 H13B 109.1 . . ?
O3 C13 C12 112.3(4) . . ?
H13A C13 H13B 107.9 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
S2 C12 H12A 109.9 . . ?
S2 C12 H12B 109.9 . . ?
C13 C12 S2 108.9(3) . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O3 C14 C15 112.3(5) . . ?
O3 C14 H14A 109.1 . . ?
O3 C14 H14B 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
F1 B1 F3 110.0(3) . . ?
F4 B1 F3 109.7(4) . . ?
F4 B1 F1 109.9(4) . . ?
F2 B1 F3 108.4(4) . . ?
F2 B1 F1 109.3(4) . . ?
F2 B1 F4 109.5(4) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C3 C8 C9 110.3(3) . . ?
C3 C8 H8A 109.6 . . ?
C3 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
H16A C16 H16B 106.9 . . ?
Cl2 C16 H16A 107.4 . . ?
Cl2 C16 H16A 107.4 3_657 . ?
Cl2 C16 H16B 107.4 3_657 . ?
Cl2 C16 H16B 107.4 . . ?
Cl2 C16 Cl2 119.6(7) . 3_657 ?
C16 Cl2 C16 60.4(7) . 3_657 ?
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 S1 2.5156(9) . ?
Mo S2 2.5147(9) . ?
Mo C2 1.964(4) . ?
Mo C1 2.006(4) . ?
Mo C6 2.269(4) . ?
Mo C5 2.290(4) . ?
Mo C4 2.356(4) . ?
Mo C3 2.363(4) . ?
Mo C7 2.308(4) . ?
S1 C10 1.821(4) . ?
S1 C9 1.821(4) . ?
S2 C15 1.814(4) . ?
S2 C12 1.810(4) . ?
O2 C2 1.151(5) . ?
O1 C1 1.147(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.421(5) . ?
C6 C7 1.419(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.414(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.424(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.525(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 C7 1.413(5) . ?
C3 C8 1.509(5) . ?
C7 H7 0.9500 . ?
F3 B1 1.393(5) . ?
O3 C13 1.428(6) . ?
O3 C14 1.434(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.517(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.528(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
F1 B1 1.387(5) . ?
F4 B1 1.381(6) . ?
F2 B1 1.369(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 Cl2 1.836(15) . ?
C16 Cl2 2.09(2) 3_657 ?
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
Mo S1 C10 C11 -173.6(3) . . . . ?
Mo S1 C9 C8 46.6(3) . . . . ?
Mo S2 C15 C14 -174.8(4) . . . . ?
Mo S2 C12 C13 171.5(2) . . . . ?
Mo C6 C5 C4 -66.2(3) . . . . ?
Mo C6 C7 C3 65.6(3) . . . . ?
Mo C5 C4 C3 -63.2(3) . . . . ?
Mo C4 C3 C7 -61.4(3) . . . . ?
Mo C4 C3 C8 114.0(4) . . . . ?
Mo C3 C7 C6 -62.9(3) . . . . ?
Mo C3 C8 C9 26.9(4) . . . . ?
S1 C9 C8 C3 -49.8(4) . . . . ?
S2 C15 C14 O3 64.4(5) . . . . ?
C6 C5 C4 Mo 63.7(3) . . . . ?
C6 C5 C4 C3 0.5(4) . . . . ?
C5 C6 C7 Mo -65.0(3) . . . . ?
C5 C6 C7 C3 0.6(4) . . . . ?
C5 C4 C3 Mo 61.3(3) . . . . ?
C5 C4 C3 C7 -0.1(4) . . . . ?
C5 C4 C3 C8 175.3(3) . . . . ?
C4 C3 C7 Mo 62.6(3) . . . . ?
C4 C3 C7 C6 -0.4(4) . . . . ?
C4 C3 C8 C9 -61.0(5) . . . . ?
C10 S1 C9 C8 -66.4(3) . . . . ?
C9 S1 C10 C11 -67.7(3) . . . . ?
C7 C6 C5 Mo 65.5(3) . . . . ?
C7 C6 C5 C4 -0.7(4) . . . . ?
C7 C3 C8 C9 113.5(4) . . . . ?
O3 C13 C12 S2 -63.8(5) . . . . ?
C15 S2 C12 C13 55.6(3) . . . . ?
C13 O3 C14 C15 -66.5(5) . . . . ?
C12 S2 C15 C14 -56.0(4) . . . . ?
C14 O3 C13 C12 66.0(5) . . . . ?
C8 C3 C7 Mo -112.7(4) . . . . ?
C8 C3 C7 C6 -175.6(4) . . . . ?
Cl2 C16 Cl2 C16 0.000(1) 3_657 . . 3_657 ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 1.9997 -0.9989 0.1238 -0.1590 -0.0223
0.0005 -1.9997 0.9989 -0.1238 0.1590 0.0223
-1.9996 0.0000 -0.9996 0.0628 -0.1140 0.4294
-0.0000 -0.9993 -1.0002 0.0763 0.0935 0.0518
0.0000 0.9993 1.0002 -0.0763 -0.0935 -0.0518
0.9996 0.0005 -0.9999 0.1068 0.0710 -0.1741
-0.9996 -0.0005 0.9999 -0.1068 -0.0710 0.1741
-0.0002 0.0004 -0.9998 0.0921 0.0093 0.0271
0.0002 -0.0004 0.9998 -0.0921 -0.0093 -0.0271
-0.0003 1.0000 -0.9994 0.1080 -0.0748 0.0024
