#------------------------------------------------------------------------------
#$Date: 2022-05-05 01:17:46 +0300 (Thu, 05 May 2022) $
#$Revision: 274897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566915.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_1566915
loop_
_publ_author_name
'Kirk, Ryan M.'
'Hill, Anthony'
_publ_section_title
;
 Arsolyl-Supported Intermetallic Dative Bonding
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01200F
_journal_year                    2022
_chemical_formula_moiety         'C16 H33 As Co O4 P Si2'
_chemical_formula_sum            'C16 H33 As Co O4 P Si2'
_chemical_formula_weight         510.42
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-24 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.93850(10)
_cell_length_b                   19.9045(2)
_cell_length_c                   15.36370(10)
_cell_measurement_reflns_used    17302
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6610
_cell_measurement_theta_min      5.7250
_cell_volume                     2427.61(4)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  88.00   1.00    3.00    --   36.95  38.00  30.00   31
  2  ω     15.00  65.00   1.00    3.00    --   36.95 -99.00  60.00   50
  3  ω     21.00  66.00   1.00    3.00    --   36.95  38.00 -60.00   45
  4  ω      3.00  29.00   1.00    3.00    --   36.95 -57.00 150.00   26
  5  ω     20.00  46.00   1.00    3.00    --   36.95  38.00  30.00   26
  6  ω     53.00  98.00   1.00    3.00    --   36.95  57.00 120.00   45
  7  ω     81.00 106.00   1.00    3.00    --   36.95  38.00 -60.00   25
  8  ω     46.00 101.00   1.00    3.00    --   36.95  19.00-120.00   55
  9  ω      4.00 106.00   1.00    3.00    --   36.95   0.00  60.00  102
 10  ω    -17.00  16.00   1.00    3.00    --   36.95 -77.00 -60.00   33
 11  ω     28.00  89.00   1.00    3.00    --   36.95-125.00-150.00   61
 12  ω    -32.00  -6.00   1.00    3.00    --   36.95   0.00  60.00   26
 13  ω     24.00  53.00   1.00    3.00    --   36.95  57.00-180.00   29
 14  ω     22.00  50.00   1.00    3.00    --   36.95 -57.00  60.00   28
 15  ω     19.00  47.00   1.00    3.00    --   36.95  38.00   0.00   28
 16  ω    -14.00  13.00   1.00    3.00    --   36.95 -77.00 -90.00   27
 17  ω     21.00  46.00   1.00    3.00    --   36.95  57.00 120.00   25
 18  ω    -26.00  12.00   1.00    3.00    --   36.95 -57.00  60.00   38
 19  ω     40.00  92.00   1.00    3.00    --   36.95-128.00 -20.00   52
 20  ω    -22.00  48.00   1.00    3.00    --   36.95 -57.00-150.00   70
 21  ω      4.00  29.00   1.00    3.00    --   36.95  89.00 132.18   25
 22  ω     24.00  50.00   1.00    3.00    --   36.95 -77.00 -60.00   26
 23  ω     24.00  50.00   1.00    3.00    --   36.95 -77.00 -90.00   26
 24  ω      6.00  31.00   1.00    3.00    --   36.95  86.00  83.14   25
 25  ω      5.00  30.00   1.00    3.00    --   36.95  87.00-109.70   25
 26  ω      4.00  29.00   1.00    3.00    --   36.95  89.00  13.89   25
 27  ω     19.00  64.00   1.00    3.00    --   36.95  65.00-147.79   45
 28  ω      6.00  31.00   1.00    3.00    --   36.95  87.00 -67.26   25
 29  ω    -14.00  49.00   1.00    3.00    --   36.95 -57.00 -30.00   63
 30  ω      8.00  43.00   1.00    3.00    --   36.95  19.00-120.00   35
 31  ω     82.00 107.00   1.00    3.00    --   36.95  19.00  60.00   25
 32  ω     14.00  58.00   1.00    3.00    --   36.95  19.00  60.00   44
 33  ω     38.00  98.00   1.00    3.00    --   36.95  38.00  90.00   60
 34  ω     16.00  55.00   1.00    3.00    --   36.95  70.00  44.31   39
 35  ω     91.00 117.00   1.00   15.00    --  111.00  64.00 -60.00   26
 36  ω     53.00  79.00   1.00   15.00    --  111.00 -77.00 -90.00   26
 37  ω    139.00 173.00   1.00   15.00    --  111.00  64.00  30.00   34
 38  ω     44.00  70.00   1.00   15.00    --  111.00 -50.00-180.00   26
 39  ω     92.00 117.00   1.00   15.00    --  111.00  64.00  30.00   25
 40  ω     42.00 133.00   1.00   15.00    --  111.00 -25.00  90.00   91
 41  ω     95.00 121.00   1.00   15.00    --  111.00  50.00  30.00   26
 42  ω     42.00  88.00   1.00   15.00    --  111.00 -38.00-180.00   46
 43  ω     84.00 109.00   1.00   15.00    --  111.00-111.00  30.00   25
 44  ω     96.00 139.00   1.00   15.00    --  111.00  38.00-150.00   43
 45  ω     94.00 137.00   1.00   15.00    --  111.00  38.00  90.00   43
 46  ω     49.00  79.00   1.00   15.00    --  111.00 -64.00 150.00   30
 47  ω    103.00 137.00   1.00   15.00    --  111.00 -77.00  30.00   34
 48  ω     94.00 121.00   1.00   15.00    --  111.00  50.00-180.00   27
 49  ω     94.00 120.00   1.00   15.00    --  111.00  50.00 -30.00   26
 50  ω     44.00  71.00   1.00   15.00    --  111.00-111.00  30.00   27
 51  ω    141.00 167.00   1.00   15.00    --  111.00  64.00 -90.00   26
 52  ω     94.00 126.00   1.00   15.00    --  111.00  50.00-150.00   32
 53  ω     95.00 147.00   1.00   15.00    --  111.00  50.00 -90.00   52
 54  ω     94.00 133.00   1.00   15.00    --  111.00  50.00 150.00   39
 55  ω     95.00 126.00   1.00   15.00    --  111.00  38.00 120.00   31
 56  ω     95.00 127.00   1.00   15.00    --  111.00 -50.00-180.00   32
 57  ω     94.00 140.00   1.00   15.00    --  111.00  50.00-120.00   46
 58  ω     95.00 159.00   1.00   15.00    --  111.00  50.00   0.00   64
 59  ω     91.00 116.00   1.00   15.00    --  111.00  64.00 -90.00   25
 60  ω    118.00 144.00   1.00   15.00    --  111.00  64.00 120.00   26
 61  ω     92.00 118.00   1.00   15.00    --  111.00  64.00   0.00   26
 62  ω     91.00 117.00   1.00   15.00    --  111.00  64.00 120.00   26
 63  ω    141.00 167.00   1.00   15.00    --  111.00  50.00 120.00   26
 64  ω    139.00 173.00   1.00   15.00    --  111.00  38.00-180.00   34
 65  ω     93.00 118.00   1.00   15.00    --  111.00  38.00-180.00   25
 66  ω     94.00 126.00   1.00   15.00    --  111.00  50.00 120.00   32
 67  ω    145.00 178.00   1.00   15.00    --  111.00  50.00  60.00   33
 68  ω     86.00 131.00   1.00   15.00    --  111.00  25.00  60.00   45
 69  ω    137.00 163.00   1.00   15.00    --  111.00  25.00 -90.00   26
 70  ω     94.00 136.00   1.00   15.00    --  111.00  50.00  60.00   42
 71  ω     71.00 132.00   1.00   15.00    --  111.00 -32.00-138.15   61
 72  ω     94.00 172.00   1.00   15.00    --  111.00  50.00 -60.00   78
 73  ω     91.00 117.00   1.00   15.00    --  111.00  64.00 150.00   26
 74  ω     91.00 130.00   1.00   15.00    --  111.00  64.00  90.00   39
 75  ω    133.00 176.00   1.00   15.00    --  111.00  64.00-120.00   43
 76  ω     92.00 117.00   1.00   15.00    --  111.00  64.00-180.00   25
 77  ω    134.00 177.00   1.00   15.00    --  111.00  64.00 150.00   43
 78  ω     87.00 121.00   1.00   15.00    --  111.00  25.00 -90.00   34
 79  ω     94.00 119.00   1.00   15.00    --  111.00  38.00 -60.00   25
 80  ω     91.00 117.00   1.00   15.00    --  111.00  64.00-120.00   26
 81  ω    134.00 159.00   1.00   15.00    --  111.00  25.00  60.00   25
 82  ω     61.00 133.00   1.00   15.00    --  111.00 -25.00 -60.00   72
 83  ω     48.00  98.00   1.00   15.00    --  111.00 -92.00 -90.00   50
 84  ω    145.00 174.00   1.00   15.00    --  111.00  38.00 -30.00   29
 85  ω     92.00 118.00   1.00   15.00    --  111.00  38.00   0.00   26
 86  ω     97.00 148.00   1.00   15.00    --  111.00  38.00 150.00   51
 87  ω     96.00 122.00   1.00   15.00    --  111.00 -77.00 -60.00   26
 88  ω     91.00 118.00   1.00   15.00    --  111.00  64.00  60.00   27
 89  ω     54.00  94.00   1.00   15.00    --  111.00 -77.00 -60.00   40
 90  ω    127.00 162.00   1.00   15.00    --  111.00  25.00 120.00   35
 91  ω     46.00  73.00   1.00   15.00    --  111.00-111.00-180.00   27
 92  ω     77.00 108.00   1.00   15.00    --  111.00-111.00-180.00   31
 93  ω     88.00 115.00   1.00   15.00    --  111.00  25.00-150.00   27
 94  ω     44.00  75.00   1.00   15.00    --  111.00 -77.00  30.00   31
 95  ω     86.00 112.00   1.00   15.00    --  111.00  25.00 -60.00   26
 96  ω     49.00 105.00   1.00   15.00    --  111.00 -92.00  90.00   56
 97  ω     93.00 119.00   1.00   15.00    --  111.00 -64.00 150.00   26
 98  ω     87.00 112.00   1.00   15.00    --  111.00  25.00 120.00   25
 99  ω     73.00 124.00   1.00   15.00    --  111.00 -77.00 150.00   51
100  ω     55.00 102.00   1.00   15.00    --  111.00-111.00  90.00   47
101  ω     68.00 110.00   1.00   15.00    --  111.00 -50.00  30.00   42
102  ω     96.00 138.00   1.00   15.00    --  111.00  38.00 -30.00   42
103  ω     92.00 117.00   1.00   15.00    --  111.00  64.00 -30.00   25
104  ω    142.00 167.00   1.00   15.00    --  111.00  50.00  90.00   25
105  ω     98.00 126.00   1.00   15.00    --  111.00 143.00-134.00   28
106  ω     94.00 121.00   1.00   15.00    --  111.00  50.00  90.00   27
107  ω    110.00 136.00   1.00   15.00    --  111.00 -77.00 -90.00   26
108  ω     91.00 175.00   1.00   15.00    --  111.00  64.00-150.00   84
109  ω     43.00 101.00   1.00   15.00    --  111.00 -92.00-150.00   58
110  ω     43.00  69.00   1.00   15.00    --  111.00 -32.00-138.15   26
;
_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      -0.0156389000
_diffrn_orient_matrix_UB_12      -0.0736178000
_diffrn_orient_matrix_UB_13      -0.0298871000
_diffrn_orient_matrix_UB_21      0.0166338000
_diffrn_orient_matrix_UB_22      -0.0235415000
_diffrn_orient_matrix_UB_23      0.0951882000
_diffrn_orient_matrix_UB_31      -0.1927158000
_diffrn_orient_matrix_UB_32      0.0039527000
_diffrn_orient_matrix_UB_33      0.0101317000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23360
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.759
_diffrn_reflns_theta_min         4.443
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.764
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetramethylsilane'
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.021(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0219
_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)+(0.0395P)²+1.0157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0564
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.731
_reflns_Friedel_fraction_max     0.718
_reflns_number_gt                4167
_reflns_number_total             4232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01200f2.cif
_cod_data_source_block           rmk_217_b_scale_2
_cod_database_code               1566915
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C16H33As1Co1O4P1Si2
_chemical_oxdiff_usercomment     'SiMe4 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.
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C13(H13A,H13B,
 H13C), C9(H9A,H9B,H9C), C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C4(H4A,H4B,H4C),
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C2(H2A,H2B,H2C)
;
_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 1.317
_oxdiff_exptl_absorpt_empirical_full_min 0.694
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'
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
As1 As 0.65444(4) 0.69670(2) 0.44551(2) 0.02219(8) Uani 1 1 d . . . . .
Co1 Co 0.44559(6) 0.65597(2) 0.54437(3) 0.02467(12) Uani 1 1 d . . . . .
P1 P 0.59474(12) 0.65319(4) 0.65713(5) 0.02849(18) Uani 1 1 d . . . . .
Si2 Si 0.52900(12) 0.55886(4) 0.34819(6) 0.02864(18) Uani 1 1 d . . . . .
Si1 Si 0.53629(12) 0.83946(4) 0.53674(5) 0.02790(19) Uani 1 1 d . . . . .
O3 O 0.6940(4) 0.58602(13) 0.68090(16) 0.0431(7) Uani 1 1 d . . . . .
O4 O 0.7334(4) 0.71032(14) 0.66418(18) 0.0478(8) Uani 1 1 d . . . . .
C8 C 0.4801(4) 0.63889(14) 0.40695(18) 0.0253(6) Uani 1 1 d . . . . .
O2 O 0.5039(5) 0.6550(2) 0.75026(19) 0.0672(11) Uani 1 1 d . . . . .
O1 O 0.2186(5) 0.5570(3) 0.6128(3) 0.0905(16) Uani 1 1 d . . . . .
C7 C 0.3188(4) 0.66613(16) 0.4265(2) 0.0281(6) Uani 1 1 d . . . . .
C14 C 0.7614(5) 0.54921(16) 0.3435(2) 0.0319(7) Uani 1 1 d . . . . .
H14A H 0.809710 0.587850 0.315769 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.788868 0.509621 0.310820 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.805910 0.545169 0.401492 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.3184(4) 0.73049(16) 0.4708(2) 0.0286(6) Uani 1 1 d . . . . .
C12 C 0.1582(5) 0.7669(2) 0.4915(3) 0.0418(8) Uani 1 1 d . . . . .
H12A H 0.076200 0.735449 0.512488 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.115940 0.788444 0.439958 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.179892 0.800146 0.535472 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.4561(6) 0.85354(19) 0.6497(2) 0.0438(9) Uani 1 1 d . . . . .
H10A H 0.335355 0.850650 0.649585 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.489982 0.897265 0.669522 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.501751 0.819936 0.687935 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.4801(4) 0.75531(14) 0.49083(18) 0.0254(6) Uani 1 1 d . . . . .
C13 C 0.1556(5) 0.6326(2) 0.4000(3) 0.0421(8) Uani 1 1 d . . . . .
H13A H 0.173518 0.585091 0.394085 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.117627 0.650722 0.345480 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.071937 0.640554 0.443747 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.7698(5) 0.84840(16) 0.5386(2) 0.0347(7) Uani 1 1 d . . . . .
H9A H 0.799408 0.891917 0.560909 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.812677 0.843601 0.480655 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.817803 0.814289 0.575340 0.052 Uiso 1 1 calc GR . . . .
C3 C 0.7855(7) 0.5513(2) 0.6148(3) 0.0617(14) Uani 1 1 d . . . . .
H3A H 0.711714 0.541757 0.566617 0.093 Uiso 1 1 calc GR . . . .
H3B H 0.828944 0.509972 0.637976 0.093 Uiso 1 1 calc GR . . . .
H3C H 0.877101 0.578853 0.595338 0.093 Uiso 1 1 calc GR . . . .
C17 C 0.4467(6) 0.5657(2) 0.2343(3) 0.0522(11) Uani 1 1 d . . . . .
H17A H 0.326882 0.572104 0.235448 0.078 Uiso 1 1 calc GR . . . .
H17B H 0.472299 0.525226 0.203015 0.078 Uiso 1 1 calc GR . . . .
H17C H 0.498683 0.603250 0.205855 0.078 Uiso 1 1 calc GR . . . .
C1 C 0.3115(6) 0.5971(2) 0.5864(3) 0.0511(11) Uani 1 1 d . . . . .
C4 C 0.8473(7) 0.7152(3) 0.7378(3) 0.0636(14) Uani 1 1 d . . . . .
H4A H 0.916397 0.675632 0.740539 0.095 Uiso 1 1 calc GR . . . .
H4B H 0.783420 0.719023 0.790483 0.095 Uiso 1 1 calc GR . . . .
H4C H 0.917625 0.754068 0.731334 0.095 Uiso 1 1 calc GR . . . .
C15 C 0.4400(6) 0.48310(18) 0.4032(3) 0.0515(10) Uani 1 1 d . . . . .
H15A H 0.475493 0.482498 0.463030 0.077 Uiso 1 1 calc GR . . . .
H15B H 0.479607 0.443288 0.374573 0.077 Uiso 1 1 calc GR . . . .
H15C H 0.319250 0.484596 0.400263 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.4480(6) 0.90544(18) 0.4627(3) 0.0473(10) Uani 1 1 d . . . . .
H11A H 0.327628 0.901122 0.459907 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.494053 0.899940 0.405450 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.476973 0.949116 0.484618 0.071 Uiso 1 1 calc GR . . . .
C2 C 0.3582(9) 0.6890(3) 0.7676(3) 0.0724(18) Uani 1 1 d . . . . .
H2A H 0.305947 0.702524 0.713912 0.109 Uiso 1 1 calc GR . . . .
H2B H 0.383313 0.727997 0.802011 0.109 Uiso 1 1 calc GR . . . .
H2C H 0.282868 0.660217 0.799086 0.109 Uiso 1 1 calc GR . . . .
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'
Co Co -2.3653 3.6143 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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 -7 9 0.0148
-5 1 1 0.1255
5 -1 -1 0.4107
0 -10 -6 0.0500
0 10 6 0.0242
0 8 -8 0.0203
0 -13 0 0.0368
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
C8 As1 Co1 59.03(9) . . ?
C8 As1 C5 87.49(14) . . ?
C5 As1 Co1 58.60(9) . . ?
P1 Co1 As1 98.24(3) . . ?
P1 Co1 C8 136.99(10) . . ?
P1 Co1 C6 136.56(9) . . ?
P1 Co1 C5 105.49(9) . . ?
C8 Co1 As1 48.77(9) . . ?
C8 Co1 C5 75.79(11) . . ?
C7 Co1 As1 75.42(10) . . ?
C7 Co1 P1 173.32(10) . . ?
C7 Co1 C8 39.26(13) . . ?
C7 Co1 C6 40.44(12) . . ?
C7 Co1 C5 68.94(12) . . ?
C6 Co1 As1 75.77(10) . . ?
C6 Co1 C8 69.56(12) . . ?
C6 Co1 C5 38.41(13) . . ?
C5 Co1 As1 50.15(8) . . ?
C1 Co1 As1 154.73(18) . . ?
C1 Co1 P1 91.15(15) . . ?
C1 Co1 C8 110.08(19) . . ?
C1 Co1 C7 95.49(17) . . ?
C1 Co1 C6 112.66(18) . . ?
C1 Co1 C5 148.31(19) . . ?
O3 P1 Co1 119.26(11) . . ?
O3 P1 O2 92.21(18) . . ?
O4 P1 Co1 115.26(10) . . ?
O4 P1 O3 104.11(17) . . ?
O4 P1 O2 103.7(2) . . ?
O2 P1 Co1 118.81(15) . . ?
C14 Si2 C8 108.37(15) . . ?
C14 Si2 C17 108.3(2) . . ?
C14 Si2 C15 108.18(19) . . ?
C17 Si2 C8 108.49(16) . . ?
C15 Si2 C8 112.86(17) . . ?
C15 Si2 C17 110.5(2) . . ?
C5 Si1 C10 113.69(16) . . ?
C5 Si1 C11 108.13(16) . . ?
C9 Si1 C10 108.32(19) . . ?
C9 Si1 C5 109.09(15) . . ?
C9 Si1 C11 108.2(2) . . ?
C11 Si1 C10 109.3(2) . . ?
C3 O3 P1 119.7(2) . . ?
C4 O4 P1 122.1(3) . . ?
As1 C8 Co1 72.20(10) . . ?
Si2 C8 As1 121.01(18) . . ?
Si2 C8 Co1 129.32(15) . . ?
C7 C8 As1 111.0(2) . . ?
C7 C8 Co1 67.30(17) . . ?
C7 C8 Si2 127.9(2) . . ?
C2 O2 P1 124.7(3) . . ?
C8 C7 Co1 73.44(17) . . ?
C8 C7 C6 116.1(3) . . ?
C8 C7 C13 123.0(3) . . ?
C6 C7 Co1 71.32(17) . . ?
C6 C7 C13 120.8(3) . . ?
C13 C7 Co1 127.1(2) . . ?
C7 C6 Co1 68.24(17) . . ?
C7 C6 C12 122.0(3) . . ?
C12 C6 Co1 128.9(3) . . ?
C5 C6 Co1 72.39(17) . . ?
C5 C6 C7 114.1(3) . . ?
C5 C6 C12 123.9(3) . . ?
As1 C5 Co1 71.25(9) . . ?
Si1 C5 As1 120.26(18) . . ?
Si1 C5 Co1 134.97(15) . . ?
C6 C5 As1 111.2(2) . . ?
C6 C5 Co1 69.19(17) . . ?
C6 C5 Si1 127.7(2) . . ?
O1 C1 Co1 178.3(4) . . ?
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
As1 Co1 2.3956(6) . ?
As1 C8 1.892(3) . ?
As1 C5 1.942(3) . ?
Co1 P1 2.0940(9) . ?
Co1 C8 2.157(3) . ?
Co1 C7 2.076(3) . ?
Co1 C6 2.118(3) . ?
Co1 C5 2.159(3) . ?
Co1 C1 1.712(4) . ?
P1 O3 1.593(2) . ?
P1 O4 1.586(3) . ?
P1 O2 1.606(3) . ?
Si2 C8 1.873(3) . ?
Si2 C14 1.857(4) . ?
Si2 C17 1.870(4) . ?
Si2 C15 1.869(4) . ?
Si1 C10 1.873(4) . ?
Si1 C5 1.870(3) . ?
Si1 C9 1.863(4) . ?
Si1 C11 1.872(4) . ?
O3 C3 1.430(5) . ?
O4 C4 1.448(5) . ?
C8 C7 1.424(5) . ?
O2 C2 1.367(6) . ?
O1 C1 1.161(5) . ?
C7 C6 1.450(4) . ?
C7 C13 1.512(5) . ?
C6 C12 1.500(5) . ?
C6 C5 1.408(5) . ?
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
-0.2799 -6.5559 8.5783 0.2306 0.9662 0.1149
-5.1281 1.1112 0.5207 -0.0172 -0.0619 0.9979
5.1259 -0.8918 -0.8035 0.0095 0.0298 -0.9995
-0.0013 -10.2989 -6.0228 0.9382 -0.3309 -0.1015
-0.2148 10.2743 6.0355 -0.9334 0.3291 0.1432
0.2541 7.6947 -7.9979 -0.3314 -0.9382 -0.0996
-0.3185 -12.8954 -0.1396 0.9585 0.2850 0.0090
