#------------------------------------------------------------------------------
#$Date: 2023-08-10 01:53:15 +0300 (Thu, 10 Aug 2023) $
#$Revision: 285607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713700.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_7713700
loop_
_publ_author_name
'Hill, Anthony'
'Kirk, Ryan M.'
_publ_section_title
;
 Free and Coordinated Biarsolyls
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02070C
_journal_year                    2023
_chemical_formula_moiety         'C25 H18 As Co3 Mo O11'
_chemical_formula_sum            'C25 H18 As Co3 Mo O11'
_chemical_formula_weight         842.04
_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_block_doi                 10.5517/ccdc.csd.cc2f0plr
_audit_creation_date             2023-01-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-08 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.0109(4)
_cell_length_b                   11.14800(10)
_cell_length_c                   17.8024(2)
_cell_measurement_reflns_used    9326
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6050
_cell_measurement_theta_min      4.2270
_cell_volume                     5855.98(12)
_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 2018/2 (Sheldrick, 2018)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  29.00   1.00    5.00    --  -36.95  57.00 150.00   41
  2  ω    -12.00  13.00   1.00    5.00    --   36.95 -77.00-180.00   25
  3  ω    -16.00  61.00   1.00    5.00    --   36.95 -77.00  90.00   77
  4  ω     15.00  41.00   1.00    5.00    --   36.95-107.00-100.00   26
  5  ω      2.00  53.00   1.00    5.00    --   36.95 -57.00-150.00   51
  6  ω      6.00  55.00   1.00    5.00    --   36.95 -77.00 150.00   49
  7  ω      9.00  34.00   1.00    5.00    --   36.95 -99.00   0.00   25
  8  ω     45.00  76.00   1.00    5.00    --   36.95 -99.00   0.00   31
  9  ω     49.00  77.00   1.00    5.00    --   36.95-107.00-100.00   28
 10  ω     32.00  59.00   1.00    5.00    --   36.95-125.00  60.00   27
 11  ω     24.00  58.00   1.00    5.00    --   36.95 -77.00-180.00   34
 12  ω     56.00 100.00   1.00    5.00    --   36.95  57.00 -60.00   44
 13  ω    147.00 178.00   1.00   25.00    --  111.00  50.00 -90.00   31
 14  ω    101.00 126.00   1.00   25.00    --  111.00 -42.00 118.00   25
 15  ω     94.00 144.00   1.00   25.00    --  111.00  50.00 -90.00   50
 16  ω     97.00 123.00   1.00   25.00    --  111.00 -77.00 -60.00   26
 17  ω    104.00 163.00   1.00   25.00    --  111.00  77.00   0.00   59
 18  ω    132.00 167.00   1.00   25.00    --  111.00  25.00 -30.00   35
 19  ω     67.00  95.00   1.00   25.00    --  111.00-111.00 -60.00   28
 20  ω     44.00 120.00   1.00   25.00    --  111.00 -50.00 -30.00   76
 21  ω     44.00 100.00   1.00   25.00    --  111.00 -50.00 120.00   56
 22  ω     94.00 142.00   1.00   25.00    --  111.00  25.00-150.00   48
 23  ω    113.00 142.00   1.00   25.00    --  111.00  77.00 -30.00   29
 24  ω     76.00 112.00   1.00   25.00    --  111.00 178.00  30.00   36
 25  ω     65.00  91.00   1.00   25.00    --  111.00 -77.00 -90.00   26
 26  ω    127.00 159.00   1.00   25.00    --  111.00 111.00 -90.00   32
 27  ω     46.00 106.00   1.00   25.00    --  111.00-111.00 120.00   60
 28  ω     44.00  69.00   1.00   25.00    --  111.00 -92.00-180.00   25
 29  ω     51.00  86.00   1.00   25.00    --  111.00 -92.00  60.00   35
 30  ω     62.00  88.00   1.00   25.00    --  111.00-111.00  30.00   26
 31  ω     45.00  71.00   1.00   25.00    --  111.00 -38.00  60.00   26
 32  ω     94.00 162.00   1.00   25.00    --  111.00  25.00-120.00   68
 33  ω     94.00 119.00   1.00   25.00    --  111.00  25.00 -30.00   25
 34  ω     51.00  90.00   1.00   25.00    --  111.00 -45.00 -68.64   39
;
_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      0.0310805000
_diffrn_orient_matrix_UB_12      0.0703325000
_diffrn_orient_matrix_UB_13      -0.0443137000
_diffrn_orient_matrix_UB_21      -0.0400258000
_diffrn_orient_matrix_UB_22      0.0176989000
_diffrn_orient_matrix_UB_23      -0.0667455000
_diffrn_orient_matrix_UB_31      -0.0125161000
_diffrn_orient_matrix_UB_32      0.1176399000
_diffrn_orient_matrix_UB_33      0.0364689000
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17415
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.828
_diffrn_reflns_theta_min         4.239
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.264
_exptl_absorpt_correction_T_max  0.17627
_exptl_absorpt_correction_T_min  0.07636
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       prism
_exptl_crystal_F_000             3296
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.115
_exptl_crystal_size_rad          0.107
_refine_diff_density_max         0.504
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0340
_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)+(0.0548P)²+6.1070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5676
_reflns_number_total             5839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02070c2.cif
_cod_data_source_block           rmk_247_a_scale
_cod_database_code               7713700
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C25H18As1Mo1O11Co3
_chemical_oxdiff_usercomment     'DCM/hexane evap -20 '
_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 97.59
_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.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C25(H25), C24(H24), C22(H22)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_ins_header
;
TITL RMK_247_A_scale in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  30.010917  11.147985  17.802448  90.0000 100.5149  90.0000
ZERR    8.00   0.000364   0.000125   0.000229   0.0000   0.0012   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Co As Mo
UNIT 200.00 144.00 88.00 24.00 8.00 8.00
TREF
HKLF 4
END
;
_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 1.610
_oxdiff_exptl_absorpt_empirical_full_min 0.585
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 0.67694(2) 0.84471(2) 0.76963(2) 0.03087(8) Uani 1 1 d . . . . .
As1 As 0.62675(2) 0.81729(2) 0.63010(2) 0.02465(8) Uani 1 1 d . . . . .
Co1 Co 0.65081(2) 0.72597(4) 0.52155(3) 0.02803(11) Uani 1 1 d . . . . .
Co3 Co 0.64640(2) 0.50465(5) 0.50826(3) 0.04018(13) Uani 1 1 d . . . . .
Co2 Co 0.58985(2) 0.62965(6) 0.42846(3) 0.04118(14) Uani 1 1 d . . . . .
O5 O 0.71252(8) 0.5951(2) 0.64049(14) 0.0436(5) Uani 1 1 d . . . . .
O11 O 0.58413(8) 0.8950(2) 0.43746(14) 0.0427(5) Uani 1 1 d . . . . .
O4 O 0.72675(8) 0.8749(2) 0.49930(15) 0.0430(5) Uani 1 1 d . . . . .
O3 O 0.65695(10) 0.5677(2) 0.76808(17) 0.0530(6) Uani 1 1 d . . . . .
O9 O 0.49978(9) 0.6313(2) 0.4732(2) 0.0591(8) Uani 1 1 d . . . . .
O1 O 0.74397(9) 0.9274(3) 0.66348(16) 0.0613(8) Uani 1 1 d . . . . .
O7 O 0.71900(10) 0.3590(3) 0.46837(19) 0.0621(8) Uani 1 1 d . . . . .
O2 O 0.77209(10) 0.7404(4) 0.8397(2) 0.0778(11) Uani 1 1 d . . . . .
C16 C 0.60534(9) 0.9780(2) 0.60383(16) 0.0294(5) Uani 1 1 d . . . . .
C5 C 0.68465(10) 0.6108(3) 0.58695(18) 0.0336(6) Uani 1 1 d . . . . .
C13 C 0.56585(9) 0.7773(3) 0.64334(16) 0.0294(5) Uani 1 1 d . . . . .
O8 O 0.57484(11) 0.3723(3) 0.4052(3) 0.0914(15) Uani 1 1 d . . . . .
O6 O 0.61571(17) 0.3673(3) 0.6304(3) 0.0853(13) Uani 1 1 d . . . . .
C4 C 0.69639(10) 0.8193(3) 0.50942(17) 0.0321(6) Uani 1 1 d . . . . .
C14 C 0.53927(9) 0.8750(3) 0.62887(17) 0.0306(5) Uani 1 1 d . . . . .
C3 C 0.66431(11) 0.6680(3) 0.76497(19) 0.0394(7) Uani 1 1 d . . . . .
C11 C 0.60147(10) 0.8062(3) 0.45886(17) 0.0352(6) Uani 1 1 d . . . . .
C15 C 0.56089(10) 0.9860(3) 0.60685(17) 0.0319(6) Uani 1 1 d . . . . .
C20 C 0.63527(11) 1.0715(3) 0.5790(2) 0.0386(6) Uani 1 1 d . . . . .
H20A H 0.651634 1.112218 0.622991 0.058 Uiso 1 1 calc R U . . .
H20B H 0.617071 1.128243 0.546238 0.058 Uiso 1 1 calc R U . . .
H20C H 0.656313 1.034047 0.551642 0.058 Uiso 1 1 calc R U . . .
C12 C 0.65391(11) 0.6263(3) 0.43622(19) 0.0397(7) Uani 1 1 d . . . . .
H12 H 0.673058 0.630036 0.397192 0.048 Uiso 1 1 calc R U . . .
C17 C 0.55310(11) 0.6554(3) 0.6681(2) 0.0382(6) Uani 1 1 d . . . . .
H17A H 0.568342 0.595126 0.643760 0.057 Uiso 1 1 calc R U . . .
H17B H 0.520924 0.644747 0.653908 0.057 Uiso 1 1 calc R U . . .
H17C H 0.561876 0.648400 0.722559 0.057 Uiso 1 1 calc R U . . .
C7 C 0.69046(13) 0.4152(3) 0.4841(2) 0.0475(8) Uani 1 1 d . . . . .
C9 C 0.53453(12) 0.6313(3) 0.4563(2) 0.0452(8) Uani 1 1 d . . . . .
C2 C 0.73752(12) 0.7764(4) 0.8155(2) 0.0523(9) Uani 1 1 d . . . . .
C18 C 0.49015(10) 0.8773(3) 0.6360(2) 0.0426(7) Uani 1 1 d . . . . .
H18A H 0.481751 0.800756 0.653778 0.064 Uiso 1 1 calc R U . . .
H18B H 0.471879 0.894253 0.587032 0.064 Uiso 1 1 calc R U . . .
H18C H 0.485439 0.938448 0.671724 0.064 Uiso 1 1 calc R U . . .
C1 C 0.71825(10) 0.8955(3) 0.69907(19) 0.0412(7) Uani 1 1 d . . . . .
C23 C 0.68263(13) 1.0177(4) 0.8433(2) 0.0561(10) Uani 1 1 d . . . . .
H23 H 0.708794 1.064130 0.849937 0.067 Uiso 1 1 calc R U . . .
C21 C 0.61318(11) 0.9460(4) 0.7960(2) 0.0470(8) Uani 1 1 d . . . . .
H21 H 0.585014 0.936201 0.764666 0.056 Uiso 1 1 calc R U . . .
O10 O 0.56766(18) 0.6723(6) 0.2645(2) 0.1135(19) Uani 1 1 d . . . . .
C25 C 0.62998(13) 0.8763(4) 0.8603(2) 0.0485(8) Uani 1 1 d . . . . .
H25 H 0.615149 0.813554 0.879892 0.058 Uiso 1 1 calc R U . . .
C8 C 0.59316(13) 0.4569(4) 0.4321(3) 0.0616(12) Uani 1 1 d . . . . .
C19 C 0.53339(11) 1.0988(3) 0.5893(2) 0.0439(7) Uani 1 1 d . . . . .
H19A H 0.523342 1.125924 0.634639 0.066 Uiso 1 1 calc R U . . .
H19B H 0.507571 1.082700 0.550172 0.066 Uiso 1 1 calc R U . . .
H19C H 0.551730 1.159771 0.572018 0.066 Uiso 1 1 calc R U . . .
C24 C 0.67440(13) 0.9204(4) 0.8900(2) 0.0536(9) Uani 1 1 d . . . . .
H24 H 0.694240 0.890635 0.932119 0.064 Uiso 1 1 calc R U . . .
C22 C 0.64500(14) 1.0318(4) 0.7862(2) 0.0529(9) Uani 1 1 d . . . . .
H22 H 0.641650 1.089278 0.747684 0.063 Uiso 1 1 calc R U . . .
C6 C 0.62701(15) 0.4217(3) 0.5830(3) 0.0569(10) Uani 1 1 d . . . . .
C10 C 0.57627(16) 0.6556(6) 0.3280(3) 0.0701(14) 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'
Co Co -2.3653 3.6143 '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_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01364B 2023
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -3 -10 0.1102
-1 -6 7 0.1073
-3 7 -1 0.0965
-7 3 10 0.1181
-19 1 -1 0.0576
19 -1 1 0.0576
7 7 -1 0.0755
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 77.25(9) . . ?
C3 Mo1 C23 146.46(14) . . ?
C3 Mo1 C21 109.07(14) . . ?
C3 Mo1 C25 92.45(13) . . ?
C3 Mo1 C24 110.99(16) . . ?
C3 Mo1 C22 143.47(14) . . ?
C2 Mo1 As1 130.57(12) . . ?
C2 Mo1 C3 78.11(16) . . ?
C2 Mo1 C23 96.76(18) . . ?
C2 Mo1 C21 144.66(14) . . ?
C2 Mo1 C25 112.91(16) . . ?
C2 Mo1 C24 86.66(15) . . ?
C2 Mo1 C22 130.60(17) . . ?
C1 Mo1 As1 76.00(9) . . ?
C1 Mo1 C3 112.70(14) . . ?
C1 Mo1 C2 75.13(15) . . ?
C1 Mo1 C23 97.46(14) . . ?
C1 Mo1 C21 127.74(15) . . ?
C1 Mo1 C25 154.82(14) . . ?
C1 Mo1 C24 127.33(15) . . ?
C1 Mo1 C22 98.18(15) . . ?
C23 Mo1 As1 126.17(13) . . ?
C23 Mo1 C21 57.64(13) . . ?
C23 Mo1 C25 58.66(13) . . ?
C23 Mo1 C22 34.57(16) . . ?
C21 Mo1 As1 84.20(8) . . ?
C21 Mo1 C25 34.68(15) . . ?
C25 Mo1 As1 110.32(11) . . ?
C24 Mo1 As1 142.35(9) . . ?
C24 Mo1 C23 35.53(16) . . ?
C24 Mo1 C21 58.21(12) . . ?
C24 Mo1 C25 35.60(14) . . ?
C24 Mo1 C22 58.32(15) . . ?
C22 Mo1 As1 92.56(11) . . ?
C22 Mo1 C21 34.45(14) . . ?
C22 Mo1 C25 57.97(14) . . ?
Co1 As1 Mo1 126.330(15) . . ?
C16 As1 Mo1 102.99(9) . . ?
C16 As1 Co1 109.44(9) . . ?
C16 As1 C13 87.91(12) . . ?
C13 As1 Mo1 107.28(9) . . ?
C13 As1 Co1 115.33(8) . . ?
As1 Co1 Co3 118.58(2) . . ?
As1 Co1 Co2 115.28(2) . . ?
Co2 Co1 Co3 59.00(2) . . ?
C5 Co1 As1 89.94(9) . . ?
C5 Co1 Co3 53.04(10) . . ?
C5 Co1 Co2 111.35(10) . . ?
C5 Co1 C11 161.39(14) . . ?
C4 Co1 As1 101.64(10) . . ?
C4 Co1 Co3 127.21(9) . . ?
C4 Co1 Co2 131.95(10) . . ?
C4 Co1 C5 97.71(13) . . ?
C4 Co1 C11 100.86(13) . . ?
C4 Co1 C12 95.45(15) . . ?
C11 Co1 As1 87.53(9) . . ?
C11 Co1 Co3 112.88(10) . . ?
C11 Co1 Co2 53.99(10) . . ?
C12 Co1 As1 162.79(11) . . ?
C12 Co1 Co3 49.51(11) . . ?
C12 Co1 Co2 49.39(10) . . ?
C12 Co1 C5 89.77(14) . . ?
C12 Co1 C11 87.27(14) . . ?
Co2 Co3 Co1 60.46(2) . . ?
C5 Co3 Co1 48.58(8) . . ?
C5 Co3 Co2 108.39(8) . . ?
C12 Co3 Co1 49.17(10) . . ?
C12 Co3 Co2 50.05(10) . . ?
C12 Co3 C5 85.87(13) . . ?
C12 Co3 C8 84.84(19) . . ?
C7 Co3 Co1 123.65(14) . . ?
C7 Co3 Co2 130.58(13) . . ?
C7 Co3 C5 98.22(15) . . ?
C7 Co3 C12 92.96(17) . . ?
C7 Co3 C8 103.18(16) . . ?
C7 Co3 C6 104.27(19) . . ?
C8 Co3 Co1 110.92(14) . . ?
C8 Co3 Co2 50.49(14) . . ?
C8 Co3 C5 157.04(14) . . ?
C6 Co3 Co1 117.33(12) . . ?
C6 Co3 Co2 116.04(15) . . ?
C6 Co3 C5 90.44(17) . . ?
C6 Co3 C12 162.73(15) . . ?
C6 Co3 C8 92.2(2) . . ?
Co3 Co2 Co1 60.54(2) . . ?
C11 Co2 Co1 48.65(9) . . ?
C11 Co2 Co3 109.09(9) . . ?
C12 Co2 Co1 49.23(10) . . ?
C12 Co2 Co3 50.26(11) . . ?
C12 Co2 C11 83.05(13) . . ?
C12 Co2 C8 86.15(16) . . ?
C9 Co2 Co1 114.39(12) . . ?
C9 Co2 Co3 114.81(13) . . ?
C9 Co2 C11 92.19(14) . . ?
C9 Co2 C12 160.35(16) . . ?
C9 Co2 C8 92.57(16) . . ?
C8 Co2 Co1 112.52(13) . . ?
C8 Co2 Co3 52.01(13) . . ?
C8 Co2 C11 160.49(16) . . ?
C10 Co2 Co1 127.31(19) . . ?
C10 Co2 Co3 133.10(16) . . ?
C10 Co2 C11 96.1(2) . . ?
C10 Co2 C12 96.83(19) . . ?
C10 Co2 C9 102.6(2) . . ?
C10 Co2 C8 101.3(2) . . ?
C15 C16 As1 109.8(2) . . ?
C15 C16 C20 128.2(3) . . ?
C20 C16 As1 121.8(2) . . ?
Co1 C5 Co3 78.38(12) . . ?
O5 C5 Co1 146.1(3) . . ?
O5 C5 Co3 135.5(2) . . ?
C14 C13 As1 109.2(2) . . ?
C14 C13 C17 128.0(3) . . ?
C17 C13 As1 122.8(2) . . ?
O4 C4 Co1 176.2(3) . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 C18 123.6(3) . . ?
C15 C14 C18 119.4(3) . . ?
O3 C3 Mo1 174.8(3) . . ?
Co1 C11 Co2 77.35(12) . . ?
O11 C11 Co1 148.6(3) . . ?
O11 C11 Co2 133.8(3) . . ?
C16 C15 C14 116.1(3) . . ?
C16 C15 C19 123.8(3) . . ?
C14 C15 C19 120.1(3) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Co1 C12 Co3 81.32(13) . . ?
Co1 C12 Co2 81.38(12) . . ?
Co1 C12 H12 131.5 . . ?
Co3 C12 H12 131.5 . . ?
Co2 C12 Co3 79.69(14) . . ?
Co2 C12 H12 131.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C7 Co3 179.2(4) . . ?
O9 C9 Co2 179.3(4) . . ?
O2 C2 Mo1 177.7(4) . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C1 Mo1 174.9(3) . . ?
Mo1 C23 H23 120.5 . . ?
C24 C23 Mo1 72.1(2) . . ?
C24 C23 H23 125.9 . . ?
C22 C23 Mo1 73.3(2) . . ?
C22 C23 H23 125.9 . . ?
C22 C23 C24 108.2(3) . . ?
Mo1 C21 H21 120.7 . . ?
C25 C21 Mo1 73.18(19) . . ?
C25 C21 H21 125.3 . . ?
C22 C21 Mo1 72.6(2) . . ?
C22 C21 H21 125.3 . . ?
C22 C21 C25 109.4(3) . . ?
Mo1 C25 H25 122.1 . . ?
C21 C25 Mo1 72.15(18) . . ?
C21 C25 H25 126.8 . . ?
C21 C25 C24 106.5(3) . . ?
C24 C25 Mo1 70.72(19) . . ?
C24 C25 H25 126.8 . . ?
Co2 C8 Co3 77.50(15) . . ?
O8 C8 Co3 140.7(4) . . ?
O8 C8 Co2 141.8(4) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Mo1 C24 H24 119.5 . . ?
C23 C24 Mo1 72.4(2) . . ?
C23 C24 C25 107.4(4) . . ?
C23 C24 H24 126.3 . . ?
C25 C24 Mo1 73.68(19) . . ?
C25 C24 H24 126.3 . . ?
Mo1 C22 H22 120.9 . . ?
C23 C22 Mo1 72.1(2) . . ?
C23 C22 C21 108.5(4) . . ?
C23 C22 H22 125.7 . . ?
C21 C22 Mo1 73.0(2) . . ?
C21 C22 H22 125.7 . . ?
O6 C6 Co3 178.2(4) . . ?
O10 C10 Co2 179.8(7) . . ?
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 2.6770(4) . ?
Mo1 C3 2.005(4) . ?
Mo1 C2 2.003(4) . ?
Mo1 C1 2.001(3) . ?
Mo1 C23 2.321(4) . ?
Mo1 C21 2.342(3) . ?
Mo1 C25 2.355(3) . ?
Mo1 C24 2.316(3) . ?
Mo1 C22 2.337(4) . ?
As1 Co1 2.4086(5) . ?
As1 C16 1.932(3) . ?
As1 C13 1.937(3) . ?
Co1 Co3 2.4799(7) . ?
Co1 Co2 2.4778(7) . ?
Co1 C5 1.899(3) . ?
Co1 C4 1.763(3) . ?
Co1 C11 1.906(3) . ?
Co1 C12 1.898(3) . ?
Co3 Co2 2.4413(8) . ?
Co3 C5 2.023(3) . ?
Co3 C12 1.908(4) . ?
Co3 C7 1.771(4) . ?
Co3 C8 1.971(4) . ?
Co3 C6 1.802(4) . ?
Co2 C11 2.054(3) . ?
Co2 C12 1.902(3) . ?
Co2 C9 1.818(4) . ?
Co2 C8 1.929(5) . ?
Co2 C10 1.784(5) . ?
O5 C5 1.161(4) . ?
O11 C11 1.151(4) . ?
O4 C4 1.143(4) . ?
O3 C3 1.144(5) . ?
O9 C9 1.137(5) . ?
O1 C1 1.141(4) . ?
O7 C7 1.136(5) . ?
O2 C2 1.122(5) . ?
C16 C15 1.348(4) . ?
C16 C20 1.495(4) . ?
C13 C14 1.347(4) . ?
C13 C17 1.499(4) . ?
O8 C8 1.150(5) . ?
O6 C6 1.140(6) . ?
C14 C15 1.482(4) . ?
C14 C18 1.503(4) . ?
C15 C19 1.506(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C12 H12 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.415(6) . ?
C23 C22 1.384(6) . ?
C21 H21 0.9300 . ?
C21 C25 1.400(6) . ?
C21 C22 1.385(6) . ?
O10 C10 1.128(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.428(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
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 C23 C24 C25 -65.9(3) . . . . ?
Mo1 C23 C22 C21 64.4(3) . . . . ?
Mo1 C21 C25 C24 62.8(2) . . . . ?
Mo1 C21 C22 C23 -63.8(3) . . . . ?
Mo1 C25 C24 C23 65.1(3) . . . . ?
As1 Co1 C5 Co3 126.83(7) . . . . ?
As1 Co1 C5 O5 -55.3(4) . . . . ?
As1 Co1 C12 Co3 -51.0(4) . . . . ?
As1 Co1 C12 Co2 29.8(4) . . . . ?
As1 C16 C15 C14 0.2(3) . . . . ?
As1 C16 C15 C19 -179.8(3) . . . . ?
As1 C13 C14 C15 0.2(3) . . . . ?
As1 C13 C14 C18 -178.1(2) . . . . ?
Co3 Co1 C5 O5 177.9(5) . . . . ?
Co3 Co1 C12 Co2 80.79(12) . . . . ?
Co2 Co1 C5 Co3 9.57(10) . . . . ?
Co2 Co1 C5 O5 -172.5(4) . . . . ?
Co2 Co1 C12 Co3 -80.79(12) . . . . ?
C5 Co1 C12 Co3 38.09(12) . . . . ?
C5 Co1 C12 Co2 118.88(13) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 C19 179.6(3) . . . . ?
C4 Co1 C5 Co3 -131.43(11) . . . . ?
C4 Co1 C5 O5 46.5(4) . . . . ?
C4 Co1 C12 Co3 135.82(12) . . . . ?
C4 Co1 C12 Co2 -143.39(13) . . . . ?
C11 Co1 C5 Co3 44.8(4) . . . . ?
C11 Co1 C5 O5 -137.3(5) . . . . ?
C11 Co1 C12 Co3 -123.53(13) . . . . ?
C11 Co1 C12 Co2 -42.74(13) . . . . ?
C20 C16 C15 C14 175.8(3) . . . . ?
C20 C16 C15 C19 -4.1(5) . . . . ?
C12 Co1 C5 Co3 -35.96(12) . . . . ?
C12 Co1 C5 O5 141.9(4) . . . . ?
C17 C13 C14 C15 178.6(3) . . . . ?
C17 C13 C14 C18 0.2(5) . . . . ?
C18 C14 C15 C16 178.1(3) . . . . ?
C18 C14 C15 C19 -2.0(4) . . . . ?
C21 C25 C24 Mo1 -63.8(2) . . . . ?
C21 C25 C24 C23 1.3(4) . . . . ?
C25 C21 C22 Mo1 64.4(2) . . . . ?
C25 C21 C22 C23 0.6(4) . . . . ?
C24 C23 C22 Mo1 -64.1(3) . . . . ?
C24 C23 C22 C21 0.3(4) . . . . ?
C22 C23 C24 Mo1 64.9(3) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C21 C25 Mo1 -64.0(2) . . . . ?
C22 C21 C25 C24 -1.2(4) . . . . ?
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
7.4700 -3.1320 -10.0814 0.4586 0.3185 -0.8296
-1.4234 -5.6564 7.1833 -0.7604 -0.5226 -0.3856
-2.7918 7.0957 -1.2184 0.4663 0.3187 0.8253
-7.4495 2.6809 10.4262 -0.5050 -0.3503 0.7888
-18.5155 0.9272 -1.2251 -0.4560 0.8393 0.2961
18.5155 -0.9272 1.2251 0.4560 -0.8393 -0.2961
6.8919 6.7648 -0.9334 0.7314 -0.0938 0.6755
