#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:52:27 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/64/7716435.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_7716435
loop_
_publ_author_name
'Kirk, Ryan M.'
'HIll, Anthony F'
_publ_section_title
;
 σ-Arsolido complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11809
_journal_page_last               11829
_journal_paper_doi               10.1039/d4dt01308e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C16 H17 As Mo O3'
_chemical_formula_sum            'C16 H17 As Mo O3'
_chemical_formula_weight         428.15
_chemical_properties_physical    Air-sensitive
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-29 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                78.829(3)
_cell_angle_beta                 88.971(3)
_cell_angle_gamma                72.297(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6134(2)
_cell_length_b                   7.7893(2)
_cell_length_c                   14.8554(6)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9290
_cell_measurement_theta_min      6.0660
_cell_volume                     822.56(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_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    -62.00  32.00   1.00    2.00    --  -36.63  19.00 -30.00   94
  2  ω    -55.00  33.00   1.00    2.00    --  -36.63  38.00-150.00   88
  3  ω    -53.00  31.00   1.00    2.00    --  -36.63  38.00 120.00   84
  4  ω    -54.00 -12.00   1.00    2.00    --  -36.63 125.00 -51.00   42
  5  ω     24.00  58.00   1.00    2.00    --   36.63  57.00  90.00   34
  6  ω      7.00 104.00   1.00    2.00    --   36.63  19.00-120.00   97
  7  ω     14.00  51.00   1.00    2.00    --   36.63  70.00 124.52   37
  8  ω     19.00  62.00   1.00    2.00    --   36.63  38.00-180.00   43
  9  ω     24.00  99.00   1.00    2.00    --   36.63  64.00 -41.73   75
 10  ω     28.00  57.00   1.00    2.00    --   36.63 -77.00-180.00   29
 11  ω     65.00  91.00   1.00    2.00    --   36.63  73.00-112.13   26
 12  ω     21.00  46.00   1.00    2.00    --   36.63  57.00 -60.00   25
 13  ω     21.00  47.00   1.00    2.00    --   36.63  57.00  60.00   26
 14  ω     20.00  87.00   1.00    2.00    --   36.63  38.00  90.00   67
 15  ω     20.00  46.00   1.00    2.00    --   36.63  57.00  30.00   26
 16  ω     69.00  94.00   1.00    2.00    --   36.63  57.00  90.00   25
 17  ω     14.00  53.00   1.00    2.00    --   36.63  73.00-112.13   39
 18  ω     40.00  72.00   1.00    2.00    --   36.63-125.00 -30.00   32
 19  ω     13.00  62.00   1.00    2.00    --   36.63  72.00-168.61   49
 20  ω     51.00  87.00   1.00    2.00    --   36.63-125.00 120.00   36
 21  ω     92.00 133.00   1.00    5.00    --  109.00  61.00  60.00   41
 22  ω     41.00 126.00   1.00    5.00    --  109.00 -45.00-180.00   85
 23  ω     40.00  67.00   1.00    5.00    --  109.00-111.00 -60.00   27
 24  ω     92.00 118.00   1.00    5.00    --  109.00  45.00-150.00   26
 25  ω    139.00 166.00   1.00    5.00    --  109.00  61.00  90.00   27
 26  ω    153.00 178.00   1.00    5.00    --  109.00  30.00-180.00   25
 27  ω    124.00 149.00   1.00    5.00    --  109.00  45.00-150.00   25
 28  ω     55.00  81.00   1.00    5.00    --  109.00 -95.00-180.00   26
 29  ω     93.00 139.00   1.00    5.00    --  109.00  45.00 -90.00   46
 30  ω    139.00 165.00   1.00    5.00    --  109.00  61.00  60.00   26
 31  ω     91.00 117.00   1.00    5.00    --  109.00  61.00  90.00   26
 32  ω    124.00 151.00   1.00    5.00    --  109.00  45.00 150.00   27
 33  ω     92.00 117.00   1.00    5.00    --  109.00  45.00 150.00   25
 34  ω     93.00 152.00   1.00    5.00    --  109.00  45.00  30.00   59
 35  ω     90.00 115.00   1.00    5.00    --  109.00  30.00-180.00   25
 36  ω     44.00  73.00   1.00    5.00    --  109.00 -77.00-180.00   29
 37  ω     93.00 123.00   1.00    5.00    --  109.00  45.00 120.00   30
 38  ω     92.00 156.00   1.00    5.00    --  109.00  45.00 -30.00   64
 39  ω    137.00 175.00   1.00    5.00    --  109.00  61.00-150.00   38
 40  ω     92.00 117.00   1.00    5.00    --  109.00  61.00-150.00   25
 41  ω    148.00 173.00   1.00    5.00    --  109.00  61.00 120.00   25
 42  ω    151.00 176.00   1.00    5.00    --  109.00  61.00 -30.00   25
 43  ω    132.00 169.00   1.00    5.00    --  109.00 111.00   0.00   37
 44  ω    125.00 164.00   1.00    5.00    --  109.00  45.00 120.00   39
 45  ω     91.00 117.00   1.00    5.00    --  109.00  61.00 -30.00   26
 46  ω     85.00 111.00   1.00    5.00    --  109.00 -77.00-180.00   26
 47  ω     91.00 118.00   1.00    5.00    --  109.00  61.00 120.00   27
 48  ω     94.00 144.00   1.00    5.00    --  109.00  45.00   0.00   50
 49  ω     93.00 120.00   1.00    5.00    --  109.00  45.00  60.00   27
 50  ω     92.00 117.00   1.00    5.00    --  109.00  61.00   0.00   25
 51  ω    133.00 158.00   1.00    5.00    --  109.00  61.00   0.00   25
 52  ω     92.00 117.00   1.00    5.00    --  109.00  61.00-180.00   25
 53  ω    134.00 176.00   1.00    5.00    --  109.00  61.00-180.00   42
 54  ω     93.00 134.00   1.00    5.00    --  109.00  45.00  90.00   41
 55  ω    138.00 164.00   1.00    5.00    --  109.00  45.00 -60.00   26
 56  ω     91.00 166.00   1.00    5.00    --  109.00  61.00  30.00   75
 57  ω     40.00  73.00   1.00    5.00    --  109.00-111.00-180.00   33
 58  ω     84.00 109.00   1.00    5.00    --  109.00-111.00-180.00   25
 59  ω     84.00 109.00   1.00    5.00    --  109.00-111.00  90.00   25
 60  ω     92.00 123.00   1.00    5.00    --  109.00  61.00 -60.00   31
 61  ω     93.00 125.00   1.00    5.00    --  109.00  45.00 -60.00   32
 62  ω     91.00 173.00   1.00    5.00    --  109.00  61.00 -90.00   82
 63  ω     93.00 119.00   1.00    5.00    --  109.00  45.00-180.00   26
 64  ω     41.00  75.00   1.00    5.00    --  109.00-111.00  90.00   34
 65  ω     43.00  94.00   1.00    5.00    --  109.00 -61.00 -60.00   51
 66  ω     89.00 115.00   1.00    5.00    --  109.00  30.00 120.00   26
 67  ω     92.00 129.00   1.00    5.00    --  109.00  30.00  30.00   37
 68  ω     92.00 124.00   1.00    5.00    --  109.00  30.00-120.00   32
 69  ω     92.00 118.00   1.00    5.00    --  109.00  61.00-120.00   26
 70  ω     58.00 106.00   1.00    5.00    --  109.00 -95.00-150.00   48
 71  ω     39.00  86.00   1.00    5.00    --  109.00 -30.00 120.00   47
 72  ω     46.00  72.00   1.00    5.00    --  109.00-111.00  60.00   26
 73  ω     73.00 109.00   1.00    5.00    --  109.00-111.00  60.00   36
 74  ω     39.00 107.00   1.00    5.00    --  109.00-111.00 150.00   68
 75  ω     91.00 152.00   1.00    5.00    --  109.00  30.00 -30.00   61
 76  ω     77.00 102.00   1.00    5.00    --  109.00  15.00-120.00   25
 77  ω     88.00 115.00   1.00    5.00    --  109.00  30.00   0.00   27
 78  ω     45.00  90.00   1.00    5.00    --  109.00-111.00   0.00   45
 79  ω     47.00  97.00   1.00    5.00    --  109.00-111.00  30.00   50
 80  ω    141.00 171.00   1.00    5.00    --  109.00  45.00-120.00   30
 81  ω     91.00 118.00   1.00    5.00    --  109.00  61.00 150.00   27
 82  ω    143.00 173.00   1.00    5.00    --  109.00  61.00 150.00   30
 83  ω     46.00  78.00   1.00    5.00    --  109.00-111.00 120.00   32
 84  ω     84.00 109.00   1.00    5.00    --  109.00-111.00 120.00   25
 85  ω    112.00 139.00   1.00    5.00    --  109.00 111.00  60.00   27
 86  ω    148.00 173.00   1.00    5.00    --  109.00 111.00  60.00   25
 87  ω     92.00 118.00   1.00    5.00    --  109.00  45.00-120.00   26
 88  ω     89.00 122.00   1.00    5.00    --  109.00  30.00 -90.00   33
 89  ω     76.00 107.00   1.00    5.00    --  109.00-111.00 -60.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2107083000
_diffrn_orient_matrix_UB_12      -0.0383228000
_diffrn_orient_matrix_UB_13      -0.0017596000
_diffrn_orient_matrix_UB_21      -0.0107632000
_diffrn_orient_matrix_UB_22      0.0266768000
_diffrn_orient_matrix_UB_23      -0.1054680000
_diffrn_orient_matrix_UB_31      -0.0263318000
_diffrn_orient_matrix_UB_32      0.2065858000
_diffrn_orient_matrix_UB_33      -0.0081263000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.152
_diffrn_reflns_theta_min         6.079
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-pentane'
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         9139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0391
_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)+(0.0779P)²+0.6294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8625
_reflns_number_total             9139
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9961° 
around [0.00 -0.00 1.00] (reciprocal) or [0.08 -0.37 0.93] (direct)
;
_cod_data_source_file            d4dt01308e2.cif
_cod_data_source_block           rmk_219_a_scale_twin_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7716434--7716441.cif.'
_cod_database_code               7716435
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C16 H17 As1 Mo1 O3 '
_chemical_oxdiff_usercomment     'pentane evap at -30'
_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   0.488
_shelx_estimated_absorpt_t_min   0.281
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6737(10)
 0.3263(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C12(H12), C14(H14), C15(H15)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C)
;
_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.852
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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 0.23518(5) 0.80507(5) 0.82511(2) 0.01833(13) Uani 1 1 d . . . . .
As1 As 0.32589(6) 0.55573(7) 0.71274(3) 0.02058(15) Uani 1 1 d . . . . .
O2 O -0.0917(6) 0.8759(7) 0.9580(3) 0.0466(11) Uani 1 1 d . . . . .
O3 O -0.1095(5) 0.8894(7) 0.6923(3) 0.0437(11) Uani 1 1 d . . . . .
C3 C 0.0172(7) 0.8546(8) 0.7403(3) 0.0272(10) Uani 1 1 d . . . . .
C7 C 0.5914(7) 0.4509(8) 0.7320(4) 0.0308(11) Uani 1 1 d . . . . .
C1 C 0.2686(8) 0.5586(8) 0.9019(3) 0.0320(11) Uani 1 1 d . . . . .
C13 C 0.5315(7) 0.8187(8) 0.8512(3) 0.0291(11) Uani 1 1 d . . . . .
H13 H 0.627422 0.713005 0.874646 0.035 Uiso 1 1 calc R U . . .
O1 O 0.2896(8) 0.4184(7) 0.9496(3) 0.0528(13) Uani 1 1 d . . . . .
C16 C 0.3318(7) 1.0549(7) 0.7509(3) 0.0267(10) Uani 1 1 d . . . . .
H16 H 0.273539 1.132322 0.696971 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6747(7) 0.5055(8) 0.6557(4) 0.0346(12) Uani 1 1 d . . . . .
C12 C 0.4833(7) 0.8951(8) 0.7565(3) 0.0259(10) Uani 1 1 d . . . . .
H12 H 0.541686 0.847660 0.707169 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4075(7) 0.9323(8) 0.9032(3) 0.0297(11) Uani 1 1 d . . . . .
H14 H 0.407617 0.914554 0.966949 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2194(9) 0.8329(9) 0.5360(4) 0.0393(13) Uani 1 1 d . . . . .
H8A H 0.119261 0.782890 0.533723 0.059 Uiso 1 1 calc R U . . .
H8B H 0.263626 0.857708 0.475421 0.059 Uiso 1 1 calc R U . . .
H8C H 0.177288 0.945001 0.558892 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2831(7) 1.0778(8) 0.8411(4) 0.0297(10) Uani 1 1 d . . . . .
H15 H 0.186513 1.171831 0.856884 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3728(7) 0.6973(8) 0.5984(3) 0.0267(10) Uani 1 1 d . . . . .
C5 C 0.5547(8) 0.6418(8) 0.5819(3) 0.0324(12) Uani 1 1 d . . . . .
C10 C 0.8802(9) 0.4321(12) 0.6446(6) 0.0553(19) Uani 1 1 d . . . . .
H10A H 0.927904 0.532757 0.622855 0.083 Uiso 1 1 calc R U . . .
H10B H 0.903425 0.352024 0.601181 0.083 Uiso 1 1 calc R U . . .
H10C H 0.939863 0.364954 0.702815 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6781(8) 0.3120(9) 0.8164(5) 0.0458(15) Uani 1 1 d . . . . .
H11A H 0.651910 0.368068 0.869251 0.069 Uiso 1 1 calc R U . . .
H11B H 0.809214 0.268289 0.810557 0.069 Uiso 1 1 calc R U . . .
H11C H 0.628701 0.210774 0.823329 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6371(10) 0.7127(11) 0.4949(4) 0.0488(17) Uani 1 1 d . . . . .
H9A H 0.718284 0.777930 0.508969 0.073 Uiso 1 1 calc R U . . .
H9B H 0.540078 0.794007 0.452477 0.073 Uiso 1 1 calc R U . . .
H9C H 0.705246 0.611117 0.467923 0.073 Uiso 1 1 calc R U . . .
C2 C 0.0275(8) 0.8515(8) 0.9097(3) 0.0313(11) Uani 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 0.0181 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'
As As -0.9300 1.0051 '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'
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
C3 Mo1 As1 72.34(15) . . ?
C3 Mo1 C13 150.12(18) . . ?
C3 Mo1 C16 96.32(19) . . ?
C3 Mo1 C12 114.78(18) . . ?
C3 Mo1 C14 145.9(2) . . ?
C3 Mo1 C15 110.6(2) . . ?
C1 Mo1 As1 72.26(15) . . ?
C1 Mo1 C3 106.0(2) . . ?
C1 Mo1 C13 97.1(2) . . ?
C1 Mo1 C16 155.2(2) . . ?
C1 Mo1 C12 122.5(2) . . ?
C1 Mo1 C14 104.1(2) . . ?
C1 Mo1 C15 137.3(2) . . ?
C1 Mo1 C2 77.2(2) . . ?
C13 Mo1 As1 97.66(14) . . ?
C13 Mo1 C16 58.39(18) . . ?
C13 Mo1 C12 35.34(17) . . ?
C16 Mo1 As1 105.39(13) . . ?
C16 Mo1 C12 34.70(18) . . ?
C12 Mo1 As1 83.19(13) . . ?
C14 Mo1 As1 133.09(14) . . ?
C14 Mo1 C13 35.48(19) . . ?
C14 Mo1 C16 58.73(18) . . ?
C14 Mo1 C12 58.86(17) . . ?
C14 Mo1 C15 35.6(2) . . ?
C15 Mo1 As1 139.76(12) . . ?
C15 Mo1 C13 59.0(2) . . ?
C15 Mo1 C16 35.22(17) . . ?
C15 Mo1 C12 58.58(18) . . ?
C2 Mo1 As1 128.89(16) . . ?
C2 Mo1 C3 78.1(2) . . ?
C2 Mo1 C13 126.3(2) . . ?
C2 Mo1 C16 118.7(2) . . ?
C2 Mo1 C12 147.8(2) . . ?
C2 Mo1 C14 93.37(19) . . ?
C2 Mo1 C15 89.4(2) . . ?
C7 As1 Mo1 103.52(16) . . ?
C4 As1 Mo1 103.32(16) . . ?
C4 As1 C7 87.0(2) . . ?
O3 C3 Mo1 177.5(5) . . ?
C6 C7 As1 109.6(4) . . ?
C6 C7 C11 128.0(5) . . ?
C11 C7 As1 122.0(4) . . ?
O1 C1 Mo1 177.1(5) . . ?
Mo1 C13 H13 121.0 . . ?
C12 C13 Mo1 73.3(3) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 Mo1 71.4(3) . . ?
C14 C13 H13 126.1 . . ?
C14 C13 C12 107.8(5) . . ?
Mo1 C16 H16 122.3 . . ?
C12 C16 Mo1 72.7(3) . . ?
C12 C16 H16 125.8 . . ?
C12 C16 C15 108.4(4) . . ?
C15 C16 Mo1 70.9(3) . . ?
C15 C16 H16 125.8 . . ?
C7 C6 C5 116.5(5) . . ?
C7 C6 C10 122.8(6) . . ?
C5 C6 C10 120.7(6) . . ?
Mo1 C12 H12 121.7 . . ?
C13 C12 Mo1 71.4(3) . . ?
C13 C12 H12 126.1 . . ?
C16 C12 Mo1 72.6(3) . . ?
C16 C12 C13 107.9(4) . . ?
C16 C12 H12 126.1 . . ?
Mo1 C14 H14 120.2 . . ?
C13 C14 Mo1 73.1(3) . . ?
C13 C14 H14 126.0 . . ?
C13 C14 C15 108.0(4) . . ?
C15 C14 Mo1 72.5(3) . . ?
C15 C14 H14 126.0 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
Mo1 C15 H15 120.0 . . ?
C16 C15 Mo1 73.9(3) . . ?
C16 C15 C14 107.9(5) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 Mo1 71.9(3) . . ?
C14 C15 H15 126.0 . . ?
C8 C4 As1 122.0(4) . . ?
C5 C4 As1 110.1(4) . . ?
C5 C4 C8 127.6(5) . . ?
C6 C5 C9 119.9(5) . . ?
C4 C5 C6 116.0(5) . . ?
C4 C5 C9 124.1(6) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C2 Mo1 179.1(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 As1 2.7267(6) . ?
Mo1 C3 1.997(5) . ?
Mo1 C1 1.979(6) . ?
Mo1 C13 2.333(5) . ?
Mo1 C16 2.357(5) . ?
Mo1 C12 2.358(4) . ?
Mo1 C14 2.311(5) . ?
Mo1 C15 2.318(5) . ?
Mo1 C2 1.992(5) . ?
As1 C7 1.939(5) . ?
As1 C4 1.929(5) . ?
O2 C2 1.140(7) . ?
O3 C3 1.142(6) . ?
C7 C6 1.350(8) . ?
C7 C11 1.499(8) . ?
C1 O1 1.148(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.424(7) . ?
C13 C14 1.415(8) . ?
C16 H16 0.9300 . ?
C16 C12 1.406(7) . ?
C16 C15 1.415(7) . ?
C6 C5 1.469(8) . ?
C6 C10 1.512(8) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.416(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C4 1.499(8) . ?
C15 H15 0.9300 . ?
C4 C5 1.353(8) . ?
C5 C9 1.508(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 C13 C12 C16 63.9(3) . . . . ?
Mo1 C13 C14 C15 -64.6(3) . . . . ?
Mo1 C16 C12 C13 -63.1(3) . . . . ?
Mo1 C16 C15 C14 64.3(3) . . . . ?
Mo1 C14 C15 C16 -65.6(4) . . . . ?
As1 C7 C6 C5 6.4(6) . . . . ?
As1 C7 C6 C10 -173.5(5) . . . . ?
As1 C4 C5 C6 -5.9(6) . . . . ?
As1 C4 C5 C9 174.9(5) . . . . ?
C7 C6 C5 C4 -0.4(8) . . . . ?
C7 C6 C5 C9 178.9(5) . . . . ?
C13 C14 C15 Mo1 65.0(4) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C12 C13 C14 Mo1 64.7(3) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C12 C16 C15 Mo1 -63.4(4) . . . . ?
C12 C16 C15 C14 0.9(6) . . . . ?
C14 C13 C12 Mo1 -63.5(3) . . . . ?
C14 C13 C12 C16 0.4(6) . . . . ?
C8 C4 C5 C6 -179.6(5) . . . . ?
C8 C4 C5 C9 1.1(9) . . . . ?
C15 C16 C12 Mo1 62.3(3) . . . . ?
C15 C16 C12 C13 -0.8(6) . . . . ?
C10 C6 C5 C4 179.5(5) . . . . ?
C10 C6 C5 C9 -1.2(8) . . . . ?
C11 C7 C6 C5 178.6(6) . . . . ?
C11 C7 C6 C10 -1.3(10) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6737(10) 6826 6993 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3263(10) 6787 6993 nmt -0.9999 0.0004 -0.0001 0.0001 -1.0000 -0.0001 0.1771
-0.7912 0.9999
