#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:06:24 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717281.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_7717281
loop_
_publ_author_name
'Clausen, Kai Uwe'
'Meng, Xiangzhi'
'Reisig, Katrin'
'Näther, Christian'
'Strunskus, Thomas'
'Berndt, Richard'
'Tuczek, Felix'
_publ_section_title
;
 Monolayers of a thiacalix[3]pyridine-supported molybdenum(0) tricarbonyl
 complex on Au(111): characterisation with surface spectroscopy and
 scanning tunneling microscopy.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18304
_journal_page_last               18312
_journal_paper_doi               10.1039/d4dt02521k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H9 Mo N3 O3 S3, C H3 O0.5 S0.5'
_chemical_formula_sum            'C19 H12 Mo N3 O3.5 S3.5'
_chemical_formula_weight         546.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-16
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.4270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.1665(2)
_cell_length_b                   10.32120(10)
_cell_length_c                   12.45270(10)
_cell_measurement_reflns_used    46113
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7880
_cell_measurement_theta_min      2.8160
_cell_volume                     4020.09(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -35.00   0.50    3.00    --  -47.79 -38.00  90.00   74
  2  ω    -68.00 -25.00   0.50    3.00    --  -47.79 -77.00  30.00   86
  3  ω    -67.00 -35.00   0.50    3.00    --  -47.79 -38.00   0.00   64
  4  ω   -117.00 -91.00   0.50    3.00    --  -47.79 -38.00   0.00   52
  5  ω    -66.00 -25.00   0.50    3.00    --  -47.79 -77.00-180.00   82
  6  ω    -80.00 -25.00   0.50    3.00    --  -47.79 -77.00-120.00  110
  7  ω    -62.00  24.00   0.50    3.00    --  -47.79  57.00-180.00  172
  8  ω    -68.00 -26.00   0.50    3.00    --  -47.79 -77.00 -60.00   84
  9  ω   -106.00 -81.00   0.50    3.00    --  -47.79 -77.00 120.00   50
 10  ω    -95.00 -69.00   0.50    3.00    --  -47.79 -77.00-180.00   52
 11  ω    -93.00 -37.00   0.50    3.00    --  -47.79 -38.00-180.00  112
 12  ω   -120.00 -40.00   0.50    3.00    --  -47.79 -38.00  60.00  160
 13  ω    -62.00 -26.00   0.50    3.00    --  -47.79 -77.00  90.00   72
 14  ω    -81.00 -25.00   0.50    3.00    --  -47.79 -77.00 -30.00  112
 15  ω   -117.00 -76.00   0.50    3.00    --  -47.79 -38.00  90.00   82
 16  ω    -55.00 -25.00   0.50    3.00    --  -47.79 -77.00 120.00   60
 17  ω     35.00  93.00   0.50    3.00    --   47.79-125.00  60.00  116
 18  ω     37.00  62.00   0.50    3.00    --   47.79  38.00   0.00   50
 19  ω     33.00  59.00   0.50    3.00    --   47.79  57.00 120.00   52
 20  ω     39.00 109.00   0.50    3.00    --   47.79  19.00-120.00  140
 21  ω     33.00  68.00   0.50    3.00    --   47.79  57.00-120.00   70
 22  ω     85.00 121.00   0.50    3.00    --   47.79  38.00   0.00   72
 23  ω     32.00  89.00   0.50    3.00    --   47.79-122.00 -28.00  114
 24  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00  30.00   52
 25  ω   -160.00-134.00   0.50    9.00    --  -91.75 -68.00-151.52   52
 26  ω    -97.00 -71.00   0.50    9.00    --  -91.75 -71.00  66.16   52
 27  ω   -155.00-129.00   0.50    9.00    --  -91.75 -71.00  66.16   52
 28  ω    -96.00 -70.00   0.50    9.00    --  -91.75 -77.00   0.00   52
 29  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00 150.00   52
 30  ω   -120.00 -69.00   0.50    9.00    --  -91.75 -77.00 -90.00  102
 31  ω   -100.00 -74.00   0.50    9.00    --  -91.75 -63.00  79.73   52
 32  ω    -96.00 -70.00   0.50    9.00    --  -91.75 -75.00 164.70   52
 33  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00  90.00   52
 34  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00  60.00   52
 35  ω    -97.00 -72.00   0.50    9.00    --  -91.75 -70.00-115.05   50
 36  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00 -60.00   52
 37  ω   -154.00-128.00   0.50    9.00    --  -91.75 -70.00-115.05   52
 38  ω    -97.00 -71.00   0.50    9.00    --  -91.75 -74.00 -25.00   52
 39  ω   -163.00-138.00   0.50    9.00    --  -91.75 -68.00 179.11   50
 40  ω    -98.00 -73.00   0.50    9.00    --  -91.75 -67.00  93.02   50
 41  ω   -162.00-136.00   0.50    9.00    --  -91.75 -74.00 -25.00   52
 42  ω    -95.00 -70.00   0.50    9.00    --  -91.75 -74.00 128.33   50
 43  ω    -98.00 -72.00   0.50    9.00    --  -91.75 -73.00  13.28   52
 44  ω    -99.00 -73.00   0.50    9.00    --  -91.75 -68.00 179.11   52
 45  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00 -37.61   52
 46  ω    -95.00 -70.00   0.50    9.00    --  -91.75 -74.00 115.26   50
 47  ω    -99.00 -73.00   0.50    9.00    --  -91.75 -68.00-170.50   52
 48  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00-150.00   52
 49  ω   -162.00-134.00   0.50    9.00    --  -91.75 -65.00  -6.09   56
 50  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00-120.00   52
 51  ω   -104.00 -78.00   0.50    9.00    --  -91.75 -60.00  21.19   52
 52  ω   -100.00 -74.00   0.50    9.00    --  -91.75 -65.00  -6.09   52
 53  ω   -100.00 -71.00   0.50    9.00    --  -91.75 -73.00 -80.47   58
 54  ω    -94.00 -69.00   0.50    9.00    --  -91.75 -77.00-180.00   50
 55  ω   -101.00 -75.00   0.50    9.00    --  -91.75 -61.00 -33.88   52
 56  ω   -157.00-131.00   0.50    9.00    --  -91.75 -73.00 -80.47   52
 57  ω    -96.00 -70.00   0.50    9.00    --  -91.75 -74.00 154.60   52
 58  ω   -101.00 -70.00   0.50    9.00    --  -91.75 -74.00 -70.92   62
 59  ω   -152.00-126.00   0.50    9.00    --  -91.75 -70.00 -54.72   52
 60  ω    -96.00 -71.00   0.50    9.00    --  -91.75 -73.00-136.02   50
 61  ω    -98.00 -73.00   0.50    9.00    --  -91.75 -68.00-151.52   50
 62  ω   -163.00-124.00   0.50    9.00    --  -91.75 -63.00  79.73   78
 63  ω    -97.00 -72.00   0.50    9.00    --  -91.75 -70.00 -54.72   50
 64  ω   -116.00 -72.00   0.50    9.00    --  -91.75 -69.00  37.53   88
 65  ω    -97.00 -71.00   0.50    9.00    --  -91.75 -72.00 116.73   52
 66  ω   -162.00-124.00   0.50    9.00    --  -91.75 -74.00 115.26   76
 67  ω     94.00 124.00   0.50    9.00    --  113.25  77.00 -30.00   60
 68  ω    100.00 152.00   0.50    9.00    --  113.25  61.00 150.00  104
 69  ω    100.00 166.00   0.50    9.00    --  113.25  61.00  60.00  132
 70  ω    128.00 161.00   0.50    9.00    --  113.25 125.00 -60.00   66
 71  ω     98.00 125.00   0.50    9.00    --  113.25 125.00 -60.00   54
 72  ω     81.00 106.00   0.50    9.00    --  113.25-102.00-107.92   50
 73  ω     42.00 106.00   0.50    9.00    --  113.25 -95.00  90.00  128
 74  ω    136.00 170.00   0.50    9.00    --  113.25  61.00-180.00   68
 75  ω     45.00  74.00   0.50    9.00    --  113.25-102.00-107.92   58
 76  ω     98.00 132.00   0.50    9.00    --  113.25  61.00-180.00   68
 77  ω    100.00 159.00   0.50    9.00    --  113.25  61.00 -60.00  118
 78  ω     99.00 169.00   0.50    9.00    --  113.25  61.00-150.68  140
 79  ω     48.00 108.00   0.50    9.00    --  113.25-125.00   0.00  120
 80  ω     92.00 176.00   0.50    9.00    --  113.25  77.00  30.00  168
 81  ω     66.00 106.00   0.50    9.00    --  113.25 -98.00 -17.25   80
 82  ω     98.00 177.00   0.50    9.00    --  113.25  61.00   0.00  158
 83  ω    139.00 168.00   0.50    9.00    --  113.25  61.00-120.00   58
 84  ω     99.00 135.00   0.50    9.00    --  113.25  61.00-120.00   72
 85  ω     81.00 106.00   0.50    9.00    --  113.25 -95.00 150.00   50
 86  ω     42.00  69.00   0.50    9.00    --  113.25 -95.00 150.00   54
 87  ω     42.00  90.00   0.50    9.00    --  113.25 -77.00 -90.00   96
 88  ω    103.00 148.00   0.50    9.00    --  113.25  61.00  30.00   90
 89  ω     46.00  71.00   0.50    9.00    --  113.25 -61.00 120.00   50
 90  ω    101.00 168.00   0.50    9.00    --  113.25  61.00 120.00  134
 91  ω    126.00 177.00   0.50    9.00    --  113.25  77.00 150.00  102
 92  ω     93.00 119.00   0.50    9.00    --  113.25  77.00 150.00   52
 93  ω     97.00 171.00   0.50    9.00    --  113.25  61.00 -90.00  148
 94  ω     92.00 148.00   0.50    9.00    --  113.25  77.00  90.00  112
 95  ω     92.00 170.00   0.50    9.00    --  113.25  77.00 -60.00  156
 96  ω     80.00 106.00   0.50    9.00    --  113.25 -95.00  60.00   52
 97  ω    139.00 178.00   0.50    9.00    --  113.25  77.00-180.00   78
 98  ω     43.00  74.00   0.50    9.00    --  113.25 -95.00  60.00   62
 99  ω     94.00 123.00   0.50    9.00    --  113.25  77.00-180.00   58
100  ω     79.00 106.00   0.50    9.00    --  113.25 -95.00-180.00   54
101  ω     93.00 133.00   0.50    9.00    --  113.25  77.00  60.00   80
102  ω    152.00 178.00   0.50    9.00    --  113.25  77.00  60.00   52
103  ω     51.00  76.00   0.50    9.00    --  113.25 -95.00-180.00   50
104  ω     95.00 136.00   0.50    9.00    --  113.25  77.00 -90.00   82
105  ω     42.00  68.00   0.50    9.00    --  113.25-125.00 -60.00   52
106  ω     63.00 106.00   0.50    9.00    --  113.25 -95.00  30.00   86
107  ω    136.00 178.00   0.50    9.00    --  113.25  61.00  90.00   84
108  ω     42.00  94.00   0.50    9.00    --  113.25 -95.00-120.00  104
109  ω    105.00 130.00   0.50    9.00    --  113.25  61.00 -30.00   50
110  ω     97.00 131.00   0.50    9.00    --  113.25  61.00  90.00   68
111  ω     92.00 144.00   0.50    9.00    --  113.25  77.00   0.00  104
112  ω    142.00 177.00   0.50    9.00    --  113.25  77.00-150.00   70
113  ω     91.00 127.00   0.50    9.00    --  113.25  77.00-150.00   72
114  ω    131.00 177.00   0.50    9.00    --  113.25  77.00 120.00   92
115  ω     92.00 126.00   0.50    9.00    --  113.25  77.00 120.00   68
116  ω     46.00  71.00   0.50    9.00    --  113.25 -77.00   0.00   50
117  ω     56.00 103.00   0.50    9.00    --  113.25 -95.00-150.00   94
118  ω     43.00 105.00   0.50    9.00    --  113.25 -95.00 -90.00  124
119  ω     77.00 104.00   0.50    9.00    --  113.25 -95.00   0.00   54
120  ω     78.00 106.00   0.50    9.00    --  113.25 -95.00 120.00   56
121  ω     42.00  73.00   0.50    9.00    --  113.25 -95.00   0.00   62
122  ω     96.00 177.00   0.50    9.00    --  113.25  77.00-120.00  162
123  ω     42.00  72.00   0.50    9.00    --  113.25 -95.00 120.00   60
124  ω    144.00 176.00   0.50    9.00    --  113.25  77.00 -30.00   64
;
_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      0.0232003000
_diffrn_orient_matrix_UB_12      0.0055968000
_diffrn_orient_matrix_UB_13      -0.0478702000
_diffrn_orient_matrix_UB_21      -0.1166772000
_diffrn_orient_matrix_UB_22      0.0432136000
_diffrn_orient_matrix_UB_23      -0.0104102000
_diffrn_orient_matrix_UB_31      0.0344631000
_diffrn_orient_matrix_UB_32      0.1427702000
_diffrn_orient_matrix_UB_33      0.0050163000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.032
_diffrn_reflns_theta_min         2.825
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       needle
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.000091(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0270P)²+8.7791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4324
_reflns_number_total             4358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02521k2.cif
_cod_data_source_block           felix218
_cod_depositor_comments          'Adding full bibliography for 7717281.cif.'
_cod_original_formula_sum        'C19 H12 Mo N3 O3.50 S3.50'
_cod_database_code               7717281
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C18H9N3S3MoO3
_chemical_oxdiff_usercomment     'KU Clausen  KR019'
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 S51, C51, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S51', C51', C52'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Same fragment restrains
{S51, C51, C52} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S51', C51', C52'}
4. Others
 Fixed Sof: S51(0.25) C51(0.25) H51A(0.25) H51B(0.25) H51C(0.25) C52(0.25)
 H52A(0.25) H52B(0.25) H52C(0.25) S51'(0.25) C51'(0.25) H51D(0.25) H51E(0.25)
 H51F(0.25) C52'(0.25) H52D(0.25) H52E(0.25) H52F(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14)
5.b Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C51'(H51D,H51E,H51F), C52'(H52D,
 H52E,H52F)
;
_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 1.614
_oxdiff_exptl_absorpt_empirical_full_min 0.785
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Mo1 Mo 0.63143(2) 0.36303(2) 0.90416(2) 0.01219(6) Uani 1 1 d . . . . .
S1 S 0.66811(2) 0.15441(4) 0.73798(4) 0.02044(10) Uani 1 1 d . . . . .
S2 S 0.71064(2) 0.59437(4) 0.98539(4) 0.01982(10) Uani 1 1 d . . . . .
S3 S 0.54843(2) 0.52015(4) 0.70802(3) 0.01643(9) Uani 1 1 d . . . . .
N1 N 0.60526(4) 0.33135(14) 0.71268(12) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.69408(5) 0.37062(14) 0.86585(12) 0.0150(3) Uani 1 1 d . . . . .
N3 N 0.62878(5) 0.57284(14) 0.84594(12) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.57023(5) 0.39524(16) 0.64679(14) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.54828(6) 0.36271(17) 0.53396(15) 0.0178(3) Uani 1 1 d . . . . .
H2 H 0.524007 0.408560 0.492052 0.021 Uiso 1 1 calc R U . . .
C3 C 0.56316(6) 0.26106(18) 0.48521(15) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.548014 0.233446 0.411735 0.024 Uiso 1 1 calc R U . . .
C4 C 0.60108(6) 0.20111(18) 0.54798(15) 0.0194(3) Uani 1 1 d . . . . .
H4 H 0.612810 0.136114 0.515844 0.023 Uiso 1 1 calc R U . . .
C5 C 0.62123(5) 0.24014(17) 0.65996(15) 0.0161(3) Uani 1 1 d . . . . .
C6 C 0.70491(5) 0.27869(17) 0.80334(14) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.74512(6) 0.26940(19) 0.79171(16) 0.0210(4) Uani 1 1 d . . . . .
H7 H 0.751333 0.202862 0.749332 0.025 Uiso 1 1 calc R U . . .
C8 C 0.77560(6) 0.36117(19) 0.84447(17) 0.0228(4) Uani 1 1 d . . . . .
H8 H 0.803229 0.354983 0.841832 0.027 Uiso 1 1 calc R U . . .
C9 C 0.76420(6) 0.46249(19) 0.90132(15) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.783568 0.528246 0.934000 0.025 Uiso 1 1 calc R U . . .
C10 C 0.72328(5) 0.46423(17) 0.90872(14) 0.0170(3) Uani 1 1 d . . . . .
C11 C 0.66239(6) 0.65349(17) 0.88529(15) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.66108(6) 0.78368(18) 0.85507(16) 0.0227(4) Uani 1 1 d . . . . .
H12 H 0.684822 0.836630 0.885877 0.027 Uiso 1 1 calc R U . . .
C13 C 0.62388(7) 0.83263(19) 0.77852(18) 0.0263(4) Uani 1 1 d . . . . .
H13 H 0.621668 0.920107 0.759520 0.032 Uiso 1 1 calc R U . . .
C14 C 0.58995(6) 0.74960(18) 0.73052(16) 0.0223(4) Uani 1 1 d . . . . .
H14 H 0.565107 0.779070 0.675540 0.027 Uiso 1 1 calc R U . . .
C15 C 0.59370(6) 0.62125(16) 0.76606(15) 0.0163(3) Uani 1 1 d . . . . .
C21 C 0.57672(6) 0.35293(17) 0.92979(15) 0.0186(4) Uani 1 1 d . . . . .
O21 O 0.54487(4) 0.33708(15) 0.94809(12) 0.0275(3) Uani 1 1 d . . . . .
C31 C 0.65604(5) 0.39825(17) 1.06658(15) 0.0174(3) Uani 1 1 d . . . . .
O31 O 0.67028(4) 0.41732(14) 1.16446(11) 0.0240(3) Uani 1 1 d . . . . .
C41 C 0.63314(6) 0.18160(19) 0.94555(15) 0.0198(3) Uani 1 1 d . . . . .
O41 O 0.63195(5) 0.07407(14) 0.97364(13) 0.0304(3) Uani 1 1 d . . . . .
O51 O 0.500000 0.1222(2) 0.250000 0.0300(4) Uani 1 2 d S T P . .
S51 S 0.51453(7) -0.00319(19) 0.3029(2) 0.0238(4) Uani 0.25 1 d D . P A -1
C51 C 0.5266(10) -0.093(3) 0.190(2) 0.085(10) Uani 0.25 1 d D . P A -1
H51A H 0.501515 -0.095997 0.122930 0.127 Uiso 0.25 1 calc R U P A -1
H51B H 0.535362 -0.179297 0.214993 0.127 Uiso 0.25 1 calc R U P A -1
H51C H 0.549188 -0.049737 0.171463 0.127 Uiso 0.25 1 calc R U P A -1
C52 C 0.4665(6) -0.0885(19) 0.287(2) 0.039(3) Uani 0.25 1 d D . P A -1
H52A H 0.455366 -0.061710 0.345890 0.059 Uiso 0.25 1 calc R U P A -1
H52B H 0.472234 -0.179834 0.293991 0.059 Uiso 0.25 1 calc R U P A -1
H52C H 0.445939 -0.070038 0.214088 0.059 Uiso 0.25 1 calc R U P A -1
S51' S 0.51406(8) -0.0157(2) 0.2331(3) 0.0328(5) Uani 0.25 1 d D . P A -2
C51' C 0.4814(4) -0.1292(13) 0.2769(10) 0.039(3) Uani 0.25 1 d D . P A -2
H51D H 0.488503 -0.125746 0.358108 0.059 Uiso 0.25 1 calc R U P A -2
H51E H 0.486437 -0.215106 0.254612 0.059 Uiso 0.25 1 calc R U P A -2
H51F H 0.451787 -0.107372 0.241252 0.059 Uiso 0.25 1 calc R U P A -2
C52' C 0.4923(4) -0.0446(10) 0.0835(8) 0.042(2) Uani 0.25 1 d D . P A -2
H52D H 0.462540 -0.021535 0.056718 0.064 Uiso 0.25 1 calc R U P A -2
H52E H 0.495269 -0.134665 0.068438 0.064 Uiso 0.25 1 calc R U P A -2
H52F H 0.507295 0.006869 0.044819 0.064 Uiso 0.25 1 calc R U P A -2
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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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_
_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
N1 Mo1 N2 80.93(5) . . ?
N1 Mo1 N3 80.90(5) . . ?
N3 Mo1 N2 80.92(5) . . ?
C21 Mo1 N1 96.47(6) . . ?
C21 Mo1 N2 177.30(6) . . ?
C21 Mo1 N3 99.43(6) . . ?
C21 Mo1 C31 86.06(7) . . ?
C31 Mo1 N1 176.57(6) . . ?
C31 Mo1 N2 96.57(6) . . ?
C31 Mo1 N3 96.41(6) . . ?
C41 Mo1 N1 96.15(6) . . ?
C41 Mo1 N2 98.09(6) . . ?
C41 Mo1 N3 177.00(6) . . ?
C41 Mo1 C21 81.43(7) . . ?
C41 Mo1 C31 86.51(8) . . ?
C6 S1 C5 103.61(8) . . ?
C10 S2 C11 101.59(8) . . ?
C1 S3 C15 101.09(8) . . ?
C1 N1 Mo1 121.21(11) . . ?
C1 N1 C5 116.21(14) . . ?
C5 N1 Mo1 122.32(11) . . ?
C6 N2 Mo1 122.13(11) . . ?
C10 N2 Mo1 121.77(11) . . ?
C10 N2 C6 116.04(15) . . ?
C11 N3 Mo1 122.19(12) . . ?
C11 N3 C15 116.47(15) . . ?
C15 N3 Mo1 121.29(11) . . ?
N1 C1 S3 119.08(13) . . ?
N1 C1 C2 123.44(16) . . ?
C2 C1 S3 117.34(13) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.89(16) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.72(16) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.64(16) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 S1 119.69(13) . . ?
N1 C5 C4 123.60(16) . . ?
C4 C5 S1 116.52(13) . . ?
N2 C6 S1 119.96(13) . . ?
N2 C6 C7 123.82(16) . . ?
C7 C6 S1 116.10(14) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.56(17) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.69(17) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.83(17) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 S2 119.24(13) . . ?
N2 C10 C9 123.62(17) . . ?
C9 C10 S2 117.07(14) . . ?
N3 C11 S2 119.10(13) . . ?
N3 C11 C12 123.42(17) . . ?
C12 C11 S2 117.44(14) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.72(18) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.95(18) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.67(18) . . ?
C15 C14 H14 120.7 . . ?
N3 C15 S3 119.20(13) . . ?
N3 C15 C14 123.48(17) . . ?
C14 C15 S3 117.22(14) . . ?
O21 C21 Mo1 174.67(16) . . ?
O31 C31 Mo1 178.56(16) . . ?
O41 C41 Mo1 175.29(17) . . ?
O51 S51 C51 102.9(12) . . ?
O51 S51 C52 104.0(7) . . ?
C52 S51 C51 94.8(8) . . ?
S51 C51 H51A 109.5 . . ?
S51 C51 H51B 109.5 . . ?
S51 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S51 C52 H52A 109.5 . . ?
S51 C52 H52B 109.5 . . ?
S51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O51 S51' C51' 108.7(5) . . ?
O51 S51' C52' 105.2(4) . . ?
C52' S51' C51' 97.6(5) . . ?
S51' C51' H51D 109.5 . . ?
S51' C51' H51E 109.5 . . ?
S51' C51' H51F 109.5 . . ?
H51D C51' H51E 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
S51' C52' H52D 109.5 . . ?
S51' C52' H52E 109.5 . . ?
S51' C52' H52F 109.5 . . ?
H52D C52' H52E 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.2736(14) . ?
Mo1 N2 2.2826(14) . ?
Mo1 N3 2.2760(14) . ?
Mo1 C21 1.9471(19) . ?
Mo1 C31 1.9470(18) . ?
Mo1 C41 1.9381(19) . ?
S1 C5 1.7719(18) . ?
S1 C6 1.7711(18) . ?
S2 C10 1.7770(18) . ?
S2 C11 1.7777(19) . ?
S3 C1 1.7700(17) . ?
S3 C15 1.7731(18) . ?
N1 C1 1.350(2) . ?
N1 C5 1.352(2) . ?
N2 C6 1.349(2) . ?
N2 C10 1.346(2) . ?
N3 C11 1.346(2) . ?
N3 C15 1.350(2) . ?
C1 C2 1.392(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(2) . ?
C6 C7 1.392(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(2) . ?
C11 C12 1.392(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(2) . ?
C21 O21 1.164(2) . ?
C31 O31 1.168(2) . ?
C41 O41 1.168(2) . ?
O51 S51 1.459(3) . ?
O51 S51' 1.533(3) . ?
S51 C51 1.840(18) . ?
S51 C52 1.773(14) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
S51' C51' 1.800(11) . ?
S51' C52' 1.785(10) . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?
