# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_124_scale1
_database_code_depnum_ccdc_archive 'CCDC 2130783'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 As Co O2'
_chemical_formula_sum            'C30 H20 As Co O2'
_chemical_formula_weight         546.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 As1 Co1 O2'
_chemical_oxdiff_usercomment     'benzene/hexane at -20'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0514(4)
_cell_length_b                   10.5907(5)
_cell_length_c                   12.8357(6)
_cell_angle_alpha                76.116(4)
_cell_angle_beta                 84.418(4)
_cell_angle_gamma                78.076(4)
_cell_volume                     1167.24(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6567
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6920
_cell_measurement_theta_min      5.9740
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    7.541
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -8 0.0469
3 0 7 0.0524
-5 -4 -4 0.0575
5 4 3 0.0225
-2 6 2 0.1452
2 -6 -3 0.1401
-4 -3 4 0.0465
2 2 8 0.0721
4 4 -3 0.0300

_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.083
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
-2.4988 -0.7535 -7.6952 -0.1655 -0.0877 -0.9823
2.6677 -0.0087 7.3405 0.2712 0.1453 0.9515
-5.1196 -4.0151 -3.6197 0.4312 -0.6286 -0.6472
5.2255 4.0804 2.9845 -0.4606 0.6711 0.5810
-2.0942 5.7289 2.3905 -0.8130 -0.5595 0.1612
1.8665 -5.7923 -3.0437 0.7987 0.5494 -0.2453
-3.6189 -3.3820 4.4094 0.6144 -0.7190 0.3248
1.7310 2.3200 8.1421 -0.0658 -0.0895 0.9938
3.7377 4.2801 -3.2777 -0.7121 0.6750 -0.1932

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.772
_diffrn_reflns_theta_min         3.552
_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 0.994
_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 -35.00   1.00    1.00    --  -36.95 125.00-150.00   27
  2  ω     49.00  87.00   1.00    1.00    --   36.95-125.00 -90.00   38
  3  ω    -16.00  54.00   1.00    1.00    --   36.95 -57.00   0.00   70
  4  ω     19.00 105.00   1.00    1.00    --   36.95  38.00-180.00   86
  5  ω     46.00  72.00   1.00    1.00    --   36.95  57.00  30.00   26
  6  ω    -18.00  64.00   1.00    1.00    --   36.95 -77.00 -30.00   82
  7  ω     24.00  94.00   1.00    1.00    --   36.95  38.00-120.00   70
  8  ω     50.00  86.00   1.00    1.00    --   36.95-125.00 150.00   36
  9  ω     28.00  55.00   1.00    1.00    --   36.95  57.00 -60.00   27
 10  ω     43.00 103.00   1.00    1.00    --   36.95  57.00  90.00   60
 11  ω    -14.00  58.00   1.00    1.00    --   36.95 -77.00-120.00   72
 12  ω     58.00  92.00   1.00    1.00    --   36.95  57.00 -60.00   34
 13  ω     23.00  50.00   1.00    1.00    --   36.95 -57.00  90.00   27
 14  ω     56.00 103.00   1.00    3.00    --  111.00 -92.00   0.00   47
 15  ω     42.00 130.00   1.00    3.00    --  111.00 -38.00 150.00   88
 16  ω    125.00 152.00   1.00    3.00    --  111.00  77.00 -30.00   27
 17  ω     95.00 121.00   1.00    3.00    --  111.00 -64.00  60.00   26
 18  ω    101.00 137.00   1.00    3.00    --  111.00  50.00 -90.00   36
 19  ω     43.00  68.00   1.00    3.00    --  111.00 -92.00 -90.00   25
 20  ω     43.00 124.00   1.00    3.00    --  111.00 -50.00 -60.00   81
 21  ω    106.00 141.00   1.00    3.00    --  111.00  77.00-150.00   35
 22  ω     42.00 109.00   1.00    3.00    --  111.00-111.00 -30.00   67
 23  ω     90.00 128.00   1.00    3.00    --  111.00 -50.00 -30.00   38
 24  ω    106.00 153.00   1.00    3.00    --  111.00 111.00  90.00   47
 25  ω     64.00 157.00   1.00    3.00    --  111.00 -12.00   0.00   93
 26  ω     41.00  77.00   1.00    3.00    --  111.00-111.00-150.00   36
 27  ω     81.00 107.00   1.00    3.00    --  111.00-111.00 150.00   26
 28  ω     41.00  75.00   1.00    3.00    --  111.00-111.00 150.00   34
 29  ω     41.00  70.00   1.00    3.00    --  111.00 -25.00   0.00   29
 30  ω     81.00 106.00   1.00    3.00    --  111.00 -25.00   0.00   25
 31  ω    112.00 137.00   1.00    3.00    --  111.00 -77.00-150.00   25
 32  ω     94.00 123.00   1.00    3.00    --  111.00 -38.00  30.00   29
 33  ω    148.00 174.00   1.00    3.00    --  111.00  25.00  60.00   26
 34  ω     83.00 109.00   1.00    3.00    --  111.00-111.00-120.00   26
 35  ω     95.00 123.00   1.00    3.00    --  111.00  25.00  60.00   28
 36  ω     61.00  89.00   1.00    3.00    --  111.00 -77.00-150.00   28
 37  ω     96.00 122.00   1.00    3.00    --  111.00 -50.00   0.00   26
 38  ω     72.00  98.00   1.00    3.00    --  111.00 -64.00 -60.00   26
 39  ω     43.00 102.00   1.00    3.00    --  111.00 -92.00  90.00   59
 40  ω    103.00 158.00   1.00    3.00    --  111.00  77.00 -90.00   55
 41  ω     63.00  94.00   1.00    3.00    --  111.00 178.00 -60.00   31
 42  ω    100.00 126.00   1.00    3.00    --  111.00 -77.00 120.00   26
 43  ω     73.00 101.00   1.00    3.00    --  111.00 -92.00 -60.00   28
 44  ω     77.00 108.00   1.00    3.00    --  111.00-111.00  60.00   31
 45  ω     52.00  77.00   1.00    3.00    --  111.00-111.00-120.00   25
 46  ω     69.00 117.00   1.00    3.00    --  111.00  12.00-120.00   48
 47  ω     83.00 109.00   1.00    3.00    --  111.00-111.00  90.00   26
 48  ω    102.00 141.00   1.00    3.00    --  111.00  50.00   0.00   39
 49  ω     94.00 126.00   1.00    3.00    --  111.00 -64.00-180.00   32
 50  ω     42.00  67.00   1.00    3.00    --  111.00 -25.00 -60.00   25
 51  ω     60.00 109.00   1.00    3.00    --  111.00-114.00-156.31   49
;
_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      0.0114144000
_diffrn_orient_matrix_UB_12      -0.1513553000
_diffrn_orient_matrix_UB_13      0.0326203000
_diffrn_orient_matrix_UB_21      0.1670429000
_diffrn_orient_matrix_UB_22      -0.0195159000
_diffrn_orient_matrix_UB_23      -0.0409399000
_diffrn_orient_matrix_UB_31      0.0479941000
_diffrn_orient_matrix_UB_32      -0.0011339000
_diffrn_orient_matrix_UB_33      0.1121780000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4506
_reflns_number_total             4691
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.037
_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)+(0.0616P)²+0.2670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C18(H18), C30(H30), C12(H12), C27(H27), C24(H24), C9(H9), C8(H8),
 C20(H20), C21(H21), C29(H29), C14(H14), C28(H28), C22(H22), C15(H15), C10(H10),
  C26(H26), C17(H17), C23(H23), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.69904(3) 0.48361(2) 0.40389(2) 0.02094(9) Uani 1 1 d . . . . .
Co1 Co 0.54843(4) 0.70125(3) 0.33647(3) 0.01781(10) Uani 1 1 d . . . . .
O2 O 0.2807(2) 0.7203(2) 0.22348(15) 0.0376(4) Uani 1 1 d . . . . .
O1 O 0.3748(2) 0.8783(2) 0.46288(19) 0.0509(6) Uani 1 1 d . . . . .
C5 C 0.7446(2) 0.6998(2) 0.23333(15) 0.0170(4) Uani 1 1 d . . . . .
C6 C 0.6983(2) 0.5735(2) 0.25542(15) 0.0182(4) Uani 1 1 d . . . . .
C13 C 0.8193(2) 0.8637(2) 0.32724(15) 0.0175(4) Uani 1 1 d . . . . .
C25 C 0.6729(2) 0.5031(2) 0.17412(16) 0.0195(4) Uani 1 1 d . . . . .
C4 C 0.7702(2) 0.7379(2) 0.32846(15) 0.0174(4) Uani 1 1 d . . . . .
C11 C 0.7413(3) 0.7767(2) 0.67609(18) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.703231 0.853994 0.699914 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7689(2) 0.6549(2) 0.53598(15) 0.0195(4) Uani 1 1 d . . . . .
C19 C 0.7660(2) 0.7807(2) 0.12280(15) 0.0180(4) Uani 1 1 d . . . . .
C18 C 0.7339(3) 0.9871(2) 0.28259(18) 0.0250(4) Uani 1 1 d . . . . .
H18 H 0.643735 0.992203 0.251328 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5511(2) 0.4381(2) 0.18495(17) 0.0225(4) Uani 1 1 d . . . . .
H30 H 0.478137 0.446007 0.240481 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7477(2) 0.6410(2) 0.42603(16) 0.0195(4) Uani 1 1 d . . . . .
C12 C 0.7156(3) 0.7710(2) 0.57248(17) 0.0230(4) Uani 1 1 d . . . . .
H12 H 0.662583 0.845046 0.527072 0.028 Uiso 1 1 calc R U . . .
C27 C 0.7674(3) 0.4128(2) 0.01906(18) 0.0283(5) Uani 1 1 d . . . . .
H27 H 0.839918 0.404410 -0.036628 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6479(3) 0.8275(2) 0.05375(17) 0.0253(4) Uani 1 1 d . . . . .
H24 H 0.551432 0.812208 0.077655 0.030 Uiso 1 1 calc R U . . .
C9 C 0.8777(3) 0.5535(2) 0.70908(17) 0.0276(5) Uani 1 1 d . . . . .
H9 H 0.933247 0.480706 0.754207 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8499(3) 0.5459(2) 0.60580(17) 0.0244(4) Uani 1 1 d . . . . .
H8 H 0.885742 0.467448 0.583217 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9097(3) 0.8047(2) 0.08552(18) 0.0244(4) Uani 1 1 d . . . . .
H20 H 0.989310 0.775004 0.131436 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9353(3) 0.8724(2) -0.01957(19) 0.0306(5) Uani 1 1 d . . . . .
H21 H 1.032057 0.886379 -0.044127 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3881(3) 0.7105(2) 0.26735(18) 0.0256(4) Uani 1 1 d . . . . .
C29 C 0.5379(3) 0.3615(2) 0.11316(18) 0.0267(4) Uani 1 1 d . . . . .
H29 H 0.455818 0.319255 0.120465 0.032 Uiso 1 1 calc R U . . .
C14 C 0.9554(2) 0.8594(2) 0.37236(17) 0.0229(4) Uani 1 1 d . . . . .
H14 H 1.014701 0.778049 0.401650 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6468(3) 0.3483(2) 0.03101(18) 0.0284(5) Uani 1 1 d . . . . .
H28 H 0.638727 0.296028 -0.016160 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8166(3) 0.9193(2) -0.08777(18) 0.0321(5) Uani 1 1 d . . . . .
H22 H 0.833281 0.965375 -0.157913 0.038 Uiso 1 1 calc R U . . .
C15 C 1.0025(3) 0.9758(3) 0.37376(18) 0.0286(5) Uani 1 1 d . . . . .
H15 H 1.093035 0.971865 0.404157 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8231(3) 0.6682(3) 0.74451(17) 0.0278(5) Uani 1 1 d . . . . .
H10 H 0.840949 0.672901 0.813490 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7808(2) 0.4901(2) 0.08996(17) 0.0243(4) Uani 1 1 d . . . . .
H26 H 0.862216 0.533431 0.081270 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7827(3) 1.1022(2) 0.2845(2) 0.0314(5) Uani 1 1 d . . . . .
H17 H 0.724662 1.183995 0.254554 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6730(3) 0.8972(2) -0.05119(18) 0.0309(5) Uani 1 1 d . . . . .
H23 H 0.593123 0.928932 -0.096741 0.037 Uiso 1 1 calc R U . . .
C16 C 0.9160(3) 1.0972(2) 0.33034(19) 0.0304(5) Uani 1 1 d . . . . .
H16 H 0.947240 1.174978 0.331929 0.037 Uiso 1 1 calc R U . . .
C1 C 0.4448(3) 0.8070(3) 0.4142(2) 0.0296(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4277(4) . ?
As1 C6 1.915(2) . ?
As1 C3 1.900(2) . ?
Co1 C5 2.1087(19) . ?
Co1 C6 2.096(2) . ?
Co1 C4 2.111(2) . ?
Co1 C3 2.135(2) . ?
Co1 C2 1.748(2) . ?
Co1 C1 1.747(2) . ?
O2 C2 1.144(3) . ?
O1 C1 1.146(3) . ?
C5 C6 1.439(3) . ?
C5 C4 1.428(3) . ?
C5 C19 1.489(3) . ?
C6 C25 1.479(3) . ?
C13 C4 1.485(3) . ?
C13 C18 1.394(3) . ?
C13 C14 1.399(3) . ?
C25 C30 1.395(3) . ?
C25 C26 1.397(3) . ?
C4 C3 1.443(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(3) . ?
C11 C10 1.390(3) . ?
C7 C3 1.488(3) . ?
C7 C12 1.397(3) . ?
C7 C8 1.399(3) . ?
C19 C24 1.389(3) . ?
C19 C20 1.394(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.393(3) . ?
C12 H12 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C27 C26 1.391(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.394(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.397(3) . ?
C9 C10 1.378(3) . ?
C8 H8 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(3) . ?
C28 H28 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(4) . ?
C10 H10 0.9300 . ?
C26 H26 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.379(4) . ?
C23 H23 0.9300 . ?
C16 H16 0.9300 . ?

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
C6 As1 Co1 56.25(6) . . ?
C3 As1 Co1 57.59(6) . . ?
C3 As1 C6 84.52(9) . . ?
C5 Co1 As1 76.87(6) . . ?
C5 Co1 C4 39.56(7) . . ?
C5 Co1 C3 68.97(8) . . ?
C6 Co1 As1 49.42(6) . . ?
C6 Co1 C5 40.03(8) . . ?
C6 Co1 C4 69.19(8) . . ?
C6 Co1 C3 74.64(8) . . ?
C4 Co1 As1 76.47(6) . . ?
C4 Co1 C3 39.74(7) . . ?
C3 Co1 As1 48.70(6) . . ?
C2 Co1 As1 117.84(8) . . ?
C2 Co1 C5 111.62(9) . . ?
C2 Co1 C6 97.07(9) . . ?
C2 Co1 C4 147.32(9) . . ?
C2 Co1 C3 166.50(10) . . ?
C1 Co1 As1 126.15(9) . . ?
C1 Co1 C5 136.15(10) . . ?
C1 Co1 C6 172.10(9) . . ?
C1 Co1 C4 104.00(9) . . ?
C1 Co1 C3 97.59(9) . . ?
C1 Co1 C2 90.83(10) . . ?
C6 C5 Co1 69.52(11) . . ?
C6 C5 C19 123.44(17) . . ?
C4 C5 Co1 70.29(11) . . ?
C4 C5 C6 112.85(17) . . ?
C4 C5 C19 123.70(18) . . ?
C19 C5 Co1 129.23(14) . . ?
As1 C6 Co1 74.33(7) . . ?
C5 C6 As1 114.37(14) . . ?
C5 C6 Co1 70.45(11) . . ?
C5 C6 C25 125.82(17) . . ?
C25 C6 As1 119.19(15) . . ?
C25 C6 Co1 131.35(14) . . ?
C18 C13 C4 122.16(18) . . ?
C18 C13 C14 118.40(19) . . ?
C14 C13 C4 119.43(18) . . ?
C30 C25 C6 121.55(19) . . ?
C30 C25 C26 118.76(19) . . ?
C26 C25 C6 119.40(19) . . ?
C5 C4 Co1 70.15(11) . . ?
C5 C4 C13 123.30(17) . . ?
C5 C4 C3 113.64(18) . . ?
C13 C4 Co1 128.64(14) . . ?
C3 C4 Co1 71.04(11) . . ?
C3 C4 C13 123.05(17) . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C7 C3 123.91(19) . . ?
C12 C7 C8 118.30(18) . . ?
C8 C7 C3 117.77(19) . . ?
C24 C19 C5 121.68(18) . . ?
C24 C19 C20 119.0(2) . . ?
C20 C19 C5 119.28(18) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
As1 C3 Co1 73.72(7) . . ?
C4 C3 As1 114.32(14) . . ?
C4 C3 Co1 69.22(11) . . ?
C4 C3 C7 124.71(18) . . ?
C7 C3 As1 120.87(15) . . ?
C7 C3 Co1 128.94(14) . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C19 C24 H24 119.8 . . ?
C19 C24 C23 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
O2 C2 Co1 177.6(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.33(19) . . ?
C9 C10 H10 120.3 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.9(2) . . ?
C16 C17 H17 119.6 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.3 . . ?
O1 C1 Co1 178.2(2) . . ?

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
As1 C6 C25 C30 50.7(3) . . . . ?
As1 C6 C25 C26 -123.02(19) . . . . ?
Co1 As1 C3 C4 -57.48(13) . . . . ?
Co1 As1 C3 C7 126.03(18) . . . . ?
Co1 C5 C6 As1 -61.61(10) . . . . ?
Co1 C5 C6 C25 127.5(2) . . . . ?
Co1 C5 C4 C13 -123.86(19) . . . . ?
Co1 C5 C4 C3 57.65(15) . . . . ?
Co1 C5 C19 C24 -29.0(3) . . . . ?
Co1 C5 C19 C20 154.35(16) . . . . ?
Co1 C6 C25 C30 -43.9(3) . . . . ?
Co1 C6 C25 C26 142.41(18) . . . . ?
Co1 C4 C3 As1 59.96(11) . . . . ?
Co1 C4 C3 C7 -123.7(2) . . . . ?
C5 C6 C25 C30 -138.8(2) . . . . ?
C5 C6 C25 C26 47.5(3) . . . . ?
C5 C4 C3 As1 2.8(2) . . . . ?
C5 C4 C3 Co1 -57.16(14) . . . . ?
C5 C4 C3 C7 179.14(18) . . . . ?
C5 C19 C24 C23 -176.6(2) . . . . ?
C5 C19 C20 C21 175.8(2) . . . . ?
C6 As1 C3 Co1 53.11(7) . . . . ?
C6 As1 C3 C4 -4.37(15) . . . . ?
C6 As1 C3 C7 179.14(17) . . . . ?
C6 C5 C4 Co1 -56.35(14) . . . . ?
C6 C5 C4 C13 179.79(18) . . . . ?
C6 C5 C4 C3 1.3(2) . . . . ?
C6 C5 C19 C24 60.9(3) . . . . ?
C6 C5 C19 C20 -115.8(2) . . . . ?
C6 C25 C30 C29 -173.6(2) . . . . ?
C6 C25 C26 C27 173.3(2) . . . . ?
C13 C4 C3 As1 -175.69(15) . . . . ?
C13 C4 C3 Co1 124.35(19) . . . . ?
C13 C4 C3 C7 0.6(3) . . . . ?
C13 C18 C17 C16 0.1(4) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C25 C30 C29 C28 0.6(3) . . . . ?
C4 C5 C6 As1 -4.8(2) . . . . ?
C4 C5 C6 Co1 56.77(14) . . . . ?
C4 C5 C6 C25 -175.76(18) . . . . ?
C4 C5 C19 C24 -120.2(2) . . . . ?
C4 C5 C19 C20 63.1(3) . . . . ?
C4 C13 C18 C17 179.0(2) . . . . ?
C4 C13 C14 C15 -178.96(19) . . . . ?
C19 C5 C6 As1 174.17(15) . . . . ?
C19 C5 C6 Co1 -124.22(19) . . . . ?
C19 C5 C6 C25 3.2(3) . . . . ?
C19 C5 C4 Co1 124.65(19) . . . . ?
C19 C5 C4 C13 0.8(3) . . . . ?
C19 C5 C4 C3 -177.69(18) . . . . ?
C19 C24 C23 C22 0.6(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C18 C13 C4 Co1 -30.7(3) . . . . ?
C18 C13 C4 C5 59.6(3) . . . . ?
C18 C13 C4 C3 -122.0(2) . . . . ?
C18 C13 C14 C15 0.9(3) . . . . ?
C18 C17 C16 C15 0.7(4) . . . . ?
C30 C25 C26 C27 -0.6(3) . . . . ?
C30 C29 C28 C27 -1.0(4) . . . . ?
C3 C7 C12 C11 -179.3(2) . . . . ?
C3 C7 C8 C9 178.1(2) . . . . ?
C12 C11 C10 C9 -0.7(4) . . . . ?
C12 C7 C3 As1 -139.38(18) . . . . ?
C12 C7 C3 Co1 -45.8(3) . . . . ?
C12 C7 C3 C4 44.5(3) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
C24 C19 C20 C21 -1.0(3) . . . . ?
C8 C7 C3 As1 42.1(2) . . . . ?
C8 C7 C3 Co1 135.76(18) . . . . ?
C8 C7 C3 C4 -134.0(2) . . . . ?
C8 C7 C12 C11 -0.8(3) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C14 C13 C4 Co1 149.18(16) . . . . ?
C14 C13 C4 C5 -120.5(2) . . . . ?
C14 C13 C4 C3 57.8(3) . . . . ?
C14 C13 C18 C17 -0.8(3) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C28 C27 C26 C25 0.2(4) . . . . ?
C10 C11 C12 C7 1.4(3) . . . . ?
C10 C9 C8 C7 1.1(4) . . . . ?
C26 C25 C30 C29 0.2(3) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?



_ins_header                      
;
TITL RMK_124_scale1 in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.051355  10.590676  12.835658  76.1159  84.4183  78.0764
ZERR    2.00   0.000409   0.000501   0.000571   0.0039   0.0037   0.0039
LATT  1
SFAC C H O Co As
UNIT 60.00 40.00 4.00 2.00 2.00
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 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.706
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/n-hexane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_129_b_scale
_database_code_depnum_ccdc_archive 'CCDC 2130784'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 As Co O2'
_chemical_formula_sum            'C18 H12 As Co O2'
_chemical_formula_weight         394.13
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   11.23470(10)
_cell_length_b                   17.27710(10)
_cell_length_c                   7.83560(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1520.91(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11011
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.6750
_cell_measurement_theta_min      4.6800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 1 0 0.0228
-7 -1 -1 0.0247
-1 0 5 0.0623
2 0 -5 0.0428
-1 11 0 0.0110
1 -11 0 0.0184

_exptl_crystal_recrystallization_method 'Benzene/hexane at -20'
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27398
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.954
_diffrn_reflns_theta_min         4.695
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -18.00   1.00    5.00    --   16.00 134.00 115.30   25
  2  ω    -45.00 -20.00   1.00    5.00    --   24.00 150.00 -44.84   25
  3  ω    -97.00 -52.00   1.00    5.00    --  -36.95 -38.00-180.00   45
  4  ω    -68.00 -20.00   1.00    5.00    --  -36.95 -38.00 -30.00   48
  5  ω    -46.00  12.00   1.00    5.00    --  -36.95  57.00   0.00   58
  6  ω   -104.00 -73.00   1.00    5.00    --  -36.95 -38.00 -30.00   31
  7  ω    -49.00 -19.00   1.00    5.00    --  -36.95 -38.00-180.00   30
  8  ω     38.00  73.00   1.00    5.00    --   36.95 -99.00-180.00   35
  9  ω      6.00  71.00   1.00    5.00    --   36.95 -99.00  90.00   65
 10  ω      6.00  34.00   1.00    5.00    --   36.95 -99.00-180.00   28
 11  ω      5.00  30.00   1.00    5.00    --   36.95  87.00 145.01   25
 12  ω      3.00  28.00   1.00    5.00    --   36.95  90.00  43.98   25
 13  ω    -20.00  64.00   1.00    5.00    --   36.95 -77.00-180.00   84
 14  ω      6.00  38.00   1.00    5.00    --   36.95 -99.00  30.00   32
 15  ω     11.00  74.00   1.00    5.00    --   36.95 -99.00 -60.00   63
 16  ω     10.00  60.00   1.00    5.00    --   36.95 -99.00  60.00   50
 17  ω     10.00  35.00   1.00    5.00    --   40.00  82.00 -44.08   25
 18  ω     16.00  41.00   1.00    5.00    --   44.00  79.00  52.18   25
 19  ω     16.00  41.00   1.00    5.00    --   44.00  79.00-130.10   25
 20  ω     16.00  41.00   1.00    5.00    --   44.00  79.00 149.66   25
 21  ω     16.00  41.00   1.00    5.00    --   44.00  79.00   8.36   25
 22  ω     84.00 115.00   1.00    5.00    --   48.00  74.00 -96.83   31
 23  ω     28.00  55.00   1.00    5.00    --   48.00  74.00 -96.83   27
 24  ω     85.00 112.00   1.00    5.00    --   52.00  72.00  26.32   27
 25  ω     28.00  53.00   1.00    5.00    --   52.00  74.00-170.90   25
 26  ω     27.00  72.00   1.00    5.00    --   52.00  74.00 -26.88   45
 27  ω     29.00  67.00   1.00    5.00    --   52.00  72.00  26.32   38
 28  ω     29.00  54.00   1.00    5.00    --   52.00  72.00 122.36   25
 29  ω     92.00 117.00   1.00    5.00    --   52.00  72.00-137.72   25
 30  ω     65.00 119.00   1.00    5.00    --   52.00  74.00  83.78   54
 31  ω     27.00  53.00   1.00    5.00    --   52.00  74.00  83.78   26
 32  ω     93.00 119.00   1.00    5.00    --   52.00  72.00 122.36   26
 33  ω     92.00 118.00   1.00    5.00    --   52.00  74.00-170.90   26
 34  ω     28.00  77.00   1.00    5.00    --   52.00  72.00-137.72   49
 35  ω     82.00 108.00   1.00    5.00    --   52.00  74.00 -26.88   26
 36  ω     32.00  70.00   1.00    5.00    --   56.00  72.00 -81.01   38
 37  ω     97.00 123.00   1.00    5.00    --   56.00  72.00 -81.01   26
 38  ω     82.00 122.00   1.00    5.00    --   56.00  74.00 149.86   40
 39  ω     31.00  78.00   1.00    5.00    --   56.00  74.00 149.86   47
 40  ω     55.00  87.00   1.00   18.00    --   80.00  73.00  25.68   32
 41  ω    113.00 146.00   1.00   18.00    --   80.00  73.00  25.68   33
 42  ω     94.00 128.00   1.00   18.00    --  111.00  50.00 150.00   34
 43  ω     94.00 134.00   1.00   18.00    --  111.00  50.00-120.00   40
 44  ω    141.00 167.00   1.00   18.00    --  111.00  38.00 -30.00   26
 45  ω     92.00 118.00   1.00   18.00    --  111.00  38.00 -30.00   26
 46  ω     94.00 124.00   1.00   18.00    --  111.00  50.00 -30.00   30
 47  ω     94.00 157.00   1.00   18.00    --  111.00  50.00  60.00   63
 48  ω     91.00 170.00   1.00   18.00    --  111.00  64.00  90.00   79
 49  ω     45.00 103.00   1.00   18.00    --  111.00 -92.00  60.00   58
 50  ω     93.00 120.00   1.00   18.00    --  111.00  64.00   0.00   27
 51  ω     79.00 127.00   1.00   18.00    --  111.00 -50.00 -60.00   48
 52  ω    111.00 136.00   1.00   18.00    --  111.00 -25.00 -30.00   25
 53  ω    123.00 155.00   1.00   18.00    --  111.00  64.00   0.00   32
 54  ω     80.00 106.00   1.00   18.00    --  111.00 -25.00 -30.00   26
 55  ω     46.00  75.00   1.00   18.00    --  111.00 -25.00 -30.00   29
 56  ω     86.00 160.00   1.00   18.00    --  111.00  25.00-120.00   74
 57  ω     81.00 107.00   1.00   18.00    --  111.00-123.00 176.00   26
 58  ω     94.00 153.00   1.00   18.00    --  111.00  50.00 -90.00   59
 59  ω    135.00 161.00   1.00   18.00    --  111.00  38.00 150.00   26
 60  ω    137.00 163.00   1.00   18.00    --  111.00  50.00-180.00   26
 61  ω     92.00 118.00   1.00   18.00    --  111.00  38.00 150.00   26
 62  ω     91.00 123.00   1.00   18.00    --  111.00  64.00  30.00   32
 63  ω     95.00 120.00   1.00   18.00    --  111.00  50.00-180.00   25
 64  ω    144.00 177.00   1.00   18.00    --  111.00  50.00 -60.00   33
 65  ω    108.00 156.00   1.00   18.00    --  111.00 111.00 -90.00   48
 66  ω     94.00 130.00   1.00   18.00    --  111.00  50.00 -60.00   36
 67  ω     67.00 121.00   1.00   18.00    --  111.00 -64.00  60.00   54
 68  ω     91.00 176.00   1.00   18.00    --  111.00  64.00-120.00   85
 69  ω     94.00 133.00   1.00   18.00    --  111.00  50.00   0.00   39
 70  ω    137.00 177.00   1.00   18.00    --  111.00  50.00 120.00   40
 71  ω     70.00 109.00   1.00   18.00    --  111.00-111.00-150.00   39
 72  ω     92.00 124.00   1.00   18.00    --  111.00  64.00 -30.00   32
 73  ω     94.00 138.00   1.00   18.00    --  111.00  50.00  90.00   44
 74  ω     42.00  68.00   1.00   18.00    --  111.00-111.00-150.00   26
 75  ω     94.00 120.00   1.00   18.00    --  111.00  50.00 120.00   26
 76  ω     88.00 113.00   1.00   18.00    --  111.00 -50.00  60.00   25
 77  ω     91.00 125.00   1.00   18.00    --  111.00  64.00-150.00   34
 78  ω     44.00  95.00   1.00   18.00    --  111.00 -92.00   0.00   51
 79  ω     44.00  85.00   1.00   18.00    --  111.00 -50.00  60.00   41
 80  ω    140.00 166.00   1.00   18.00    --  111.00  50.00  30.00   26
 81  ω    148.00 175.00   1.00   18.00    --  111.00  64.00 -30.00   27
 82  ω     91.00 117.00   1.00   18.00    --  111.00  64.00  60.00   26
 83  ω     96.00 122.00   1.00   18.00    --  111.00  50.00  30.00   26
 84  ω     74.00 109.00   1.00   18.00    --  111.00-111.00  60.00   35
 85  ω     90.00 131.00   1.00   18.00    --  111.00 178.00  90.00   41
 86  ω     87.00 129.00   1.00   18.00    --  111.00-150.00  14.00   42
 87  ω     92.00 117.00   1.00   18.00    --  111.00  64.00 -90.00   25
 88  ω     46.00  96.00   1.00   18.00    --  111.00 -50.00   0.00   50
 89  ω     91.00 117.00   1.00   18.00    --  111.00  64.00-180.00   26
 90  ω     50.00 130.00   1.00   18.00    --  111.00 -38.00-180.00   80
 91  ω     86.00 113.00   1.00   18.00    --  111.00  25.00 -60.00   27
 92  ω     45.00 133.00   1.00   18.00    --  111.00 -25.00 150.00   88
 93  ω     96.00 136.00   1.00   18.00    --  111.00  38.00 -60.00   40
 94  ω     97.00 129.00   1.00   18.00    --  111.00  38.00  60.00   32
 95  ω     82.00 107.00   1.00   18.00    --  111.00-111.00   0.00   25
 96  ω    125.00 173.00   1.00   18.00    --  111.00  64.00 150.00   48
 97  ω     71.00 123.00   1.00   18.00    --  111.00 -81.00-179.65   52
 98  ω     42.00  77.00   1.00   18.00    --  111.00-111.00   0.00   35
 99  ω     47.00 124.00   1.00   18.00    --  111.00 -64.00-180.00   77
100  ω     91.00 117.00   1.00   18.00    --  111.00  64.00 150.00   26
101  ω     97.00 124.00   1.00   18.00    --  111.00  50.00-150.00   27
102  ω     87.00 114.00   1.00   18.00    --  111.00  25.00 120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                2974
_reflns_number_total             3057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_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)'
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 1259 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+3.8902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C5)
3.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C18(H18), C9(H9), C17(H17), C11(H11), C12(H12), C16(H16),
 C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.05288(5) 0.46395(3) 0.38977(10) 0.02818(18) Uani 1 1 d . . . . .
Co1 Co 0.26149(8) 0.47542(5) 0.44551(14) 0.0237(2) Uani 1 1 d . . . . .
O1 O 0.2296(6) 0.4519(4) 0.8067(8) 0.0503(15) Uani 1 1 d . . . . .
O2 O 0.5063(5) 0.5209(4) 0.4869(10) 0.0558(17) Uani 1 1 d . . . . .
C6 C 0.1449(6) 0.5444(4) 0.2863(8) 0.0262(13) Uani 1 1 d . . . . .
C7 C 0.1540(6) 0.3063(4) 0.3052(7) 0.0250(13) Uani 1 1 d . . . . .
C4 C 0.2499(7) 0.4291(4) 0.1950(8) 0.0328(11) Uani 1 1 d . . . . .
H4 H 0.315483 0.403170 0.135453 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1632(6) 0.3912(4) 0.2893(8) 0.0269(13) Uani 1 1 d . . . . .
C5 C 0.2299(7) 0.5077(4) 0.1924(8) 0.0328(11) Uani 1 1 d . . . . .
H5 H 0.290015 0.540174 0.136751 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0568(6) 0.2719(3) 0.3853(13) 0.0315(12) Uani 1 1 d . . . . .
H8 H -0.000628 0.302857 0.436598 0.038 Uiso 1 1 calc R U . . .
C1 C 0.2397(6) 0.4607(4) 0.6618(10) 0.0326(15) Uani 1 1 d . . . . .
C10 C 0.1300(7) 0.1451(4) 0.3173(9) 0.0365(16) Uani 1 1 d . . . . .
H10 H 0.121892 0.091579 0.321746 0.044 Uiso 1 1 calc R U . . .
C18 C 0.0216(5) 0.6564(4) 0.3865(13) 0.0370(14) Uani 1 1 d . . . . .
H18 H -0.031239 0.621696 0.436377 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1200(6) 0.6283(4) 0.3010(8) 0.0262(13) Uani 1 1 d . . . . .
C9 C 0.0446(6) 0.1920(3) 0.3895(14) 0.0375(13) Uani 1 1 d . . . . .
H9 H -0.021645 0.169917 0.441419 0.045 Uiso 1 1 calc R U . . .
C17 C -0.0005(6) 0.7349(4) 0.3999(12) 0.0416(16) Uani 1 1 d . . . . .
H17 H -0.066681 0.752366 0.459830 0.050 Uiso 1 1 calc R U . . .
C11 C 0.2275(7) 0.1777(4) 0.2384(10) 0.0381(16) Uani 1 1 d . . . . .
H11 H 0.284450 0.146166 0.187441 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2406(6) 0.2578(4) 0.2349(10) 0.0359(15) Uani 1 1 d . . . . .
H12 H 0.308042 0.279311 0.185073 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0762(7) 0.7875(4) 0.3238(10) 0.0381(16) Uani 1 1 d . . . . .
H16 H 0.061329 0.840284 0.332012 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1959(6) 0.6826(4) 0.2245(10) 0.0355(16) Uani 1 1 d . . . . .
H14 H 0.262192 0.665190 0.164687 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1750(7) 0.7611(4) 0.2355(11) 0.0419(17) Uani 1 1 d . . . . .
H15 H 0.226853 0.795977 0.184081 0.050 Uiso 1 1 calc R U . . .
C2 C 0.4090(7) 0.5032(4) 0.4673(11) 0.0375(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3922(11) . ?
As1 C6 1.913(6) . ?
As1 C3 1.932(7) . ?
Co1 C6 2.166(6) . ?
Co1 C4 2.124(6) . ?
Co1 C3 2.199(6) . ?
Co1 C5 2.091(6) . ?
Co1 C1 1.731(8) . ?
Co1 C2 1.734(8) . ?
O1 C1 1.152(10) . ?
O2 C2 1.145(9) . ?
C6 C5 1.361(9) . ?
C6 C13 1.480(9) . ?
C7 C3 1.476(9) . ?
C7 C8 1.393(9) . ?
C7 C12 1.397(10) . ?
C4 H4 0.9800 . ?
C4 C3 1.387(10) . ?
C4 C5 1.378(10) . ?
C5 H5 0.9800 . ?
C8 H8 0.9300 . ?
C8 C9 1.388(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.377(10) . ?
C10 C11 1.378(11) . ?
C18 H18 0.9300 . ?
C18 C13 1.381(10) . ?
C18 C17 1.381(10) . ?
C13 C14 1.403(9) . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.387(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(11) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.386(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(10) . ?
C15 H15 0.9300 . ?

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
C6 As1 Co1 59.18(19) . . ?
C6 As1 C3 87.3(3) . . ?
C3 As1 Co1 60.00(19) . . ?
C6 Co1 As1 49.31(17) . . ?
C6 Co1 C3 74.9(3) . . ?
C4 Co1 As1 74.9(2) . . ?
C4 Co1 C6 68.8(2) . . ?
C4 Co1 C3 37.4(3) . . ?
C3 Co1 As1 49.56(17) . . ?
C5 Co1 As1 71.5(2) . . ?
C5 Co1 C6 37.3(3) . . ?
C5 Co1 C4 38.2(3) . . ?
C5 Co1 C3 64.1(3) . . ?
C1 Co1 As1 91.6(2) . . ?
C1 Co1 C6 124.0(3) . . ?
C1 Co1 C4 147.2(3) . . ?
C1 Co1 C3 112.1(3) . . ?
C1 Co1 C5 160.7(3) . . ?
C1 Co1 C2 94.5(4) . . ?
C2 Co1 As1 167.8(2) . . ?
C2 Co1 C6 118.8(3) . . ?
C2 Co1 C4 104.7(3) . . ?
C2 Co1 C3 135.9(3) . . ?
C2 Co1 C5 100.5(4) . . ?
As1 C6 Co1 71.5(2) . . ?
C5 C6 As1 105.7(5) . . ?
C5 C6 Co1 68.4(4) . . ?
C5 C6 C13 129.1(6) . . ?
C13 C6 As1 125.2(5) . . ?
C13 C6 Co1 127.5(4) . . ?
C8 C7 C3 121.1(6) . . ?
C8 C7 C12 117.8(6) . . ?
C12 C7 C3 121.0(6) . . ?
Co1 C4 H4 124.5 . . ?
C3 C4 Co1 74.2(4) . . ?
C3 C4 H4 124.5 . . ?
C5 C4 Co1 69.6(4) . . ?
C5 C4 H4 124.5 . . ?
C5 C4 C3 111.0(6) . . ?
As1 C3 Co1 70.4(2) . . ?
C7 C3 As1 124.5(5) . . ?
C7 C3 Co1 130.2(4) . . ?
C4 C3 As1 111.2(5) . . ?
C4 C3 Co1 68.4(4) . . ?
C4 C3 C7 124.2(6) . . ?
Co1 C5 H5 117.3 . . ?
C6 C5 Co1 74.4(4) . . ?
C6 C5 C4 124.4(7) . . ?
C6 C5 H5 117.3 . . ?
C4 C5 Co1 72.2(4) . . ?
C4 C5 H5 117.3 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(7) . . ?
C9 C8 H8 119.6 . . ?
O1 C1 Co1 177.4(7) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(7) . . ?
C11 C10 H10 120.1 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C13 121.7(7) . . ?
C18 C13 C6 122.3(6) . . ?
C18 C13 C14 117.3(6) . . ?
C14 C13 C6 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(7) . . ?
C10 C9 H9 119.8 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 119.9(7) . . ?
C16 C17 H17 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(7) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(7) . . ?
C11 C12 H12 119.5 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(7) . . ?
C15 C14 H14 119.1 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.4(7) . . ?
C14 C15 H15 120.3 . . ?
O2 C2 Co1 177.9(8) . . ?

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
As1 C6 C5 Co1 -62.2(3) . . . . ?
As1 C6 C5 C4 -7.4(9) . . . . ?
As1 C6 C13 C18 -3.4(10) . . . . ?
As1 C6 C13 C14 177.8(5) . . . . ?
Co1 C6 C5 C4 54.8(7) . . . . ?
Co1 C6 C13 C18 -96.3(8) . . . . ?
Co1 C6 C13 C14 84.8(8) . . . . ?
Co1 C4 C3 As1 57.3(3) . . . . ?
Co1 C4 C3 C7 -124.8(6) . . . . ?
Co1 C4 C5 C6 -55.8(7) . . . . ?
C6 C13 C14 C15 179.9(7) . . . . ?
C7 C8 C9 C10 1.3(14) . . . . ?
C3 C7 C8 C9 175.5(8) . . . . ?
C3 C7 C12 C11 -175.0(7) . . . . ?
C3 C4 C5 Co1 63.1(5) . . . . ?
C3 C4 C5 C6 7.3(10) . . . . ?
C5 C6 C13 C18 172.4(7) . . . . ?
C5 C6 C13 C14 -6.5(11) . . . . ?
C5 C4 C3 As1 -3.0(7) . . . . ?
C5 C4 C3 Co1 -60.3(5) . . . . ?
C5 C4 C3 C7 175.0(6) . . . . ?
C8 C7 C3 As1 5.2(9) . . . . ?
C8 C7 C3 Co1 98.1(8) . . . . ?
C8 C7 C3 C4 -172.4(7) . . . . ?
C8 C7 C12 C11 2.7(11) . . . . ?
C10 C11 C12 C7 -2.3(12) . . . . ?
C18 C13 C14 C15 0.9(12) . . . . ?
C18 C17 C16 C15 -0.4(12) . . . . ?
C13 C6 C5 Co1 121.4(7) . . . . ?
C13 C6 C5 C4 176.2(7) . . . . ?
C13 C18 C17 C16 1.1(13) . . . . ?
C13 C14 C15 C16 -0.3(13) . . . . ?
C9 C10 C11 C12 1.3(12) . . . . ?
C17 C18 C13 C6 179.7(7) . . . . ?
C17 C18 C13 C14 -1.3(12) . . . . ?
C17 C16 C15 C14 0.0(12) . . . . ?
C11 C10 C9 C8 -0.8(14) . . . . ?
C12 C7 C3 As1 -177.1(5) . . . . ?
C12 C7 C3 Co1 -84.3(8) . . . . ?
C12 C7 C3 C4 5.3(10) . . . . ?
C12 C7 C8 C9 -2.2(12) . . . . ?

_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
;
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_209_c_orange_scale
_database_code_depnum_ccdc_archive 'CCDC 2130788'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H12 As Cl2 Co Hg O2'
_chemical_formula_sum            'C10 H12 As Cl2 Co Hg O2'
_chemical_formula_weight         569.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H24As2Cl4Co2Hg2O4
_chemical_oxdiff_usercomment     'acetone-d6 at -20 '
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'
Cl Cl 0.3639 0.7018 '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'
Hg Hg -4.2923 7.6849 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   14.1928(3)
_cell_length_b                   14.4745(3)
_cell_length_c                   14.7169(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.340(2)
_cell_angle_gamma                90
_cell_volume                     2983.26(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5362
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.7590
_cell_measurement_theta_min      4.3660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    32.578
_exptl_absorpt_correction_T_max  0.10591
_exptl_absorpt_correction_T_min  0.02226
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 7 5 0.0572
6 -6 -4 0.0723
3 -7 -6 0.0765
0 7 6 0.1067
-7 -2 -4 0.1825
4 5 6 0.1527
-6 -5 6 0.0336
5 7 -5 0.0630

_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.118
_exptl_crystal_size_rad          0.099
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
-4.9412 6.8648 4.8051 -0.0148 -0.0720 -0.9973
6.2215 -6.3223 -3.8864 0.0590 0.2567 0.9647
3.1510 -7.1798 -5.6761 -0.0392 -0.1544 0.9872
0.2106 6.8265 6.4311 0.1244 0.5120 -0.8499
-7.1757 -2.1393 -4.3086 -0.2320 -0.9702 0.0696
4.0650 5.0920 6.0575 0.1989 0.8270 -0.5258
-5.9021 -4.9592 6.2546 -0.9818 -0.0779 -0.1733
4.7153 6.9829 -4.8596 0.9910 0.0793 -0.1079

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8233
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.861
_diffrn_reflns_theta_min         4.393
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  76.00   1.00    1.00    --   36.95 -99.00  60.00   25
  2  ω      8.00  49.00   1.00    1.00    --   36.95 -99.00 -60.00   41
  3  ω     28.00  89.00   1.00    1.00    --   36.95-125.00-120.00   61
  4  ω     51.00  77.00   1.00    1.00    --   36.95-125.00-180.00   26
  5  ω     16.00  64.00   1.00    1.00    --   36.95 -77.00 -60.00   48
  6  ω     26.00  68.00   1.00    1.00    --   36.95  57.00  60.00   42
  7  ω    -14.00  12.00   1.00    1.00    --   36.95 -77.00 -60.00   26
  8  ω     59.00  97.00   1.00    1.00    --   36.95  57.00 -90.00   38
  9  ω     21.00  92.00   1.00    1.00    --   36.95  57.00 120.00   71
 10  ω     43.00 106.00   1.00    4.00    --  111.00 -92.00 120.00   63
 11  ω    113.00 139.00   1.00    4.00    --  111.00  25.00  90.00   26
 12  ω     91.00 162.00   1.00    4.00    --  111.00  64.00-180.00   71
 13  ω     47.00  78.00   1.00    4.00    --  111.00 -77.00 -30.00   31
 14  ω     42.00  85.00   1.00    4.00    --  111.00 -38.00-150.00   43
 15  ω     43.00 125.00   1.00    4.00    --  111.00 -50.00 -30.00   82
 16  ω     97.00 124.00   1.00    4.00    --  111.00  50.00   0.00   27
 17  ω     73.00 100.00   1.00    4.00    --  111.00 -92.00  30.00   27
 18  ω     89.00 114.00   1.00    4.00    --  111.00 -77.00-120.00   25
 19  ω     44.00  78.00   1.00    4.00    --  111.00 -77.00-120.00   34
 20  ω    106.00 158.00   1.00    4.00    --  111.00  77.00 150.00   52
 21  ω     59.00  89.00   1.00    4.00    --  111.00-111.00-120.00   30
 22  ω     72.00  98.00   1.00    4.00    --  111.00-111.00-150.00   26
 23  ω    140.00 177.00   1.00    4.00    --  111.00  55.00  73.00   37
 24  ω    112.00 178.00   1.00    4.00    --  111.00 111.00   0.00   66
 25  ω     87.00 119.00   1.00    4.00    --  111.00 -38.00-150.00   32
 26  ω     59.00  95.00   1.00    4.00    --  111.00 -92.00 -60.00   36
 27  ω     77.00 107.00   1.00    4.00    --  111.00-111.00 -60.00   30
 28  ω    106.00 133.00   1.00    4.00    --  111.00  77.00  60.00   27
 29  ω    106.00 131.00   1.00    4.00    --  111.00  38.00 150.00   25
 30  ω     99.00 150.00   1.00    4.00    --  111.00  38.00 120.00   51
;
_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      0.0457088000
_diffrn_orient_matrix_UB_12      0.0710111000
_diffrn_orient_matrix_UB_13      -0.0575346000
_diffrn_orient_matrix_UB_21      0.0899502000
_diffrn_orient_matrix_UB_22      0.0022842000
_diffrn_orient_matrix_UB_23      0.0742415000
_diffrn_orient_matrix_UB_31      0.0436097000
_diffrn_orient_matrix_UB_32      -0.0792930000
_diffrn_orient_matrix_UB_33      -0.0494204000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2887
_reflns_number_total             3020
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         4.249
_refine_diff_density_min         -2.610
_refine_diff_density_rms         0.452
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.109
_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)+(0.1383P)²+5.1383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1782
_refine_special_details          ?
_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:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.63163(2) 0.30207(2) 0.30365(2) 0.0368(2) Uani 1 1 d . . . . .
As1 As 0.73133(7) 0.36720(7) 0.46494(6) 0.0382(3) Uani 1 1 d . . . . .
Co1 Co 0.74194(9) 0.44817(8) 0.31642(9) 0.0310(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53869(15) 0.31432(14) 0.13679(13) 0.0371(4) Uani 1 1 d . . . . .
Cl1 Cl 0.66461(16) 0.13368(13) 0.32387(14) 0.0422(5) Uani 1 1 d . . . . .
O2 O 0.8268(6) 0.3811(6) 0.1628(5) 0.0599(19) Uani 1 1 d . . . . .
O1 O 0.5967(6) 0.5609(6) 0.2051(6) 0.0576(18) Uani 1 1 d . . . . .
C2 C 0.7918(6) 0.4064(6) 0.2215(6) 0.0392(17) Uani 1 1 d . . . . .
C6 C 0.8462(7) 0.3904(6) 0.4163(6) 0.0423(18) Uani 1 1 d . . . . .
C3 C 0.7081(7) 0.4952(6) 0.4411(5) 0.0383(17) Uani 1 1 d . . . . .
C1 C 0.6522(8) 0.5157(6) 0.2480(7) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.8659(6) 0.4869(6) 0.4059(5) 0.0379(17) Uani 1 1 d . . . . .
C4 C 0.7898(7) 0.5444(6) 0.4217(5) 0.0380(17) Uani 1 1 d . . . . .
C8 C 0.7933(9) 0.6471(7) 0.4170(7) 0.048(2) Uani 1 1 d . . . . .
H8A H 0.844725 0.665562 0.385935 0.073 Uiso 1 1 calc R U . . .
H8B H 0.803318 0.672049 0.478215 0.073 Uiso 1 1 calc R U . . .
H8C H 0.734010 0.669829 0.383748 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6158(8) 0.5399(8) 0.4568(8) 0.055(2) Uani 1 1 d . . . . .
H7A H 0.565916 0.494463 0.449962 0.082 Uiso 1 1 calc R U . . .
H7B H 0.599173 0.588420 0.412673 0.082 Uiso 1 1 calc R U . . .
H7C H 0.623804 0.565236 0.517906 0.082 Uiso 1 1 calc R U . . .
C9 C 0.9566(7) 0.5231(8) 0.3816(7) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.996121 0.472456 0.368969 0.073 Uiso 1 1 calc R U . . .
H9B H 0.989397 0.558699 0.432035 0.073 Uiso 1 1 calc R U . . .
H9C H 0.942706 0.561659 0.327958 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9138(8) 0.3136(9) 0.4042(10) 0.054(3) Uani 1 1 d . . . . .
H10A H 0.958899 0.306108 0.459872 0.082 Uiso 1 1 calc R U . . .
H10B H 0.947296 0.328152 0.354350 0.082 Uiso 1 1 calc R U . . .
H10C H 0.878670 0.257227 0.390685 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Hg1 As1 2.7266(10) . ?
Hg1 Co1 2.6197(13) . ?
Hg1 Cl2 2.598(2) . ?
Hg1 Cl2 2.708(2) 2_655 ?
Hg1 Cl1 2.4907(19) . ?
As1 Co1 2.5062(15) . ?
As1 C6 1.914(10) . ?
As1 C3 1.905(9) . ?
Co1 C2 1.772(8) . ?
Co1 C6 2.084(10) . ?
Co1 C3 2.085(8) . ?
Co1 C1 1.782(11) . ?
Co1 C5 2.096(9) . ?
Co1 C4 2.112(8) . ?
O2 C2 1.125(12) . ?
O1 C1 1.133(14) . ?
C6 C5 1.438(12) . ?
C6 C10 1.498(15) . ?
C3 C4 1.429(12) . ?
C3 C7 1.512(14) . ?
C5 C4 1.412(13) . ?
C5 C9 1.486(12) . ?
C4 C8 1.489(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
Co1 Hg1 As1 55.86(3) . . ?
Co1 Hg1 Cl2 118.59(5) . 2_655 ?
Cl2 Hg1 As1 155.69(5) . . ?
Cl2 Hg1 As1 93.44(5) 2_655 . ?
Cl2 Hg1 Co1 102.62(5) . . ?
Cl2 Hg1 Cl2 87.62(6) . 2_655 ?
Cl1 Hg1 As1 99.99(5) . . ?
Cl1 Hg1 Co1 133.07(6) . . ?
Cl1 Hg1 Cl2 103.67(7) . . ?
Cl1 Hg1 Cl2 100.71(7) . 2_655 ?
Co1 As1 Hg1 59.91(4) . . ?
C6 As1 Hg1 95.0(3) . . ?
C6 As1 Co1 54.3(3) . . ?
C3 As1 Hg1 97.2(3) . . ?
C3 As1 Co1 54.4(2) . . ?
C3 As1 C6 83.9(4) . . ?
As1 Co1 Hg1 64.23(4) . . ?
C2 Co1 Hg1 88.8(3) . . ?
C2 Co1 As1 128.1(3) . . ?
C2 Co1 C6 95.2(4) . . ?
C2 Co1 C3 169.7(4) . . ?
C2 Co1 C1 94.7(4) . . ?
C2 Co1 C5 100.7(4) . . ?
C2 Co1 C4 132.9(4) . . ?
C6 Co1 Hg1 94.3(3) . . ?
C6 Co1 As1 48.2(3) . . ?
C6 Co1 C3 75.5(4) . . ?
C6 Co1 C5 40.2(3) . . ?
C6 Co1 C4 68.9(4) . . ?
C3 Co1 Hg1 96.1(2) . . ?
C3 Co1 As1 47.9(2) . . ?
C3 Co1 C5 69.5(3) . . ?
C3 Co1 C4 39.8(3) . . ?
C1 Co1 Hg1 92.2(3) . . ?
C1 Co1 As1 127.6(3) . . ?
C1 Co1 C6 168.3(4) . . ?
C1 Co1 C3 94.1(4) . . ?
C1 Co1 C5 131.2(4) . . ?
C1 Co1 C4 99.7(4) . . ?
C5 Co1 Hg1 133.8(2) . . ?
C5 Co1 As1 74.9(2) . . ?
C5 Co1 C4 39.2(4) . . ?
C4 Co1 Hg1 134.6(2) . . ?
C4 Co1 As1 74.1(2) . . ?
Hg1 Cl2 Hg1 91.86(6) . 2_655 ?
O2 C2 Co1 177.3(9) . . ?
As1 C6 Co1 77.5(4) . . ?
C5 C6 As1 113.7(7) . . ?
C5 C6 Co1 70.3(5) . . ?
C5 C6 C10 124.7(9) . . ?
C10 C6 As1 121.0(7) . . ?
C10 C6 Co1 127.6(7) . . ?
As1 C3 Co1 77.7(3) . . ?
C4 C3 As1 113.6(7) . . ?
C4 C3 Co1 71.1(4) . . ?
C4 C3 C7 124.7(8) . . ?
C7 C3 As1 121.1(7) . . ?
C7 C3 Co1 127.1(7) . . ?
O1 C1 Co1 178.0(9) . . ?
C6 C5 Co1 69.4(5) . . ?
C6 C5 C9 124.0(9) . . ?
C4 C5 Co1 71.0(5) . . ?
C4 C5 C6 112.9(8) . . ?
C4 C5 C9 123.1(9) . . ?
C9 C5 Co1 127.9(6) . . ?
C3 C4 Co1 69.1(5) . . ?
C3 C4 C8 122.7(9) . . ?
C5 C4 Co1 69.8(5) . . ?
C5 C4 C3 114.0(8) . . ?
C5 C4 C8 123.3(8) . . ?
C8 C4 Co1 129.3(6) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 . . ?
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 . . ?

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
As1 C6 C5 Co1 -65.9(5) . . . . ?
As1 C6 C5 C4 -8.3(9) . . . . ?
As1 C6 C5 C9 171.5(7) . . . . ?
As1 C3 C4 Co1 66.7(4) . . . . ?
As1 C3 C4 C5 11.8(9) . . . . ?
As1 C3 C4 C8 -169.2(7) . . . . ?
Co1 C6 C5 C4 57.6(6) . . . . ?
Co1 C6 C5 C9 -122.6(8) . . . . ?
Co1 C3 C4 C5 -54.9(6) . . . . ?
Co1 C3 C4 C8 124.1(8) . . . . ?
Co1 C5 C4 C3 54.6(6) . . . . ?
Co1 C5 C4 C8 -124.5(8) . . . . ?
C6 C5 C4 Co1 -56.8(6) . . . . ?
C6 C5 C4 C3 -2.2(10) . . . . ?
C6 C5 C4 C8 178.8(8) . . . . ?
C7 C3 C4 Co1 -122.6(9) . . . . ?
C7 C3 C4 C5 -177.5(9) . . . . ?
C7 C3 C4 C8 1.5(14) . . . . ?
C9 C5 C4 Co1 123.4(8) . . . . ?
C9 C5 C4 C3 178.0(8) . . . . ?
C9 C5 C4 C8 -1.0(13) . . . . ?
C10 C6 C5 Co1 122.7(10) . . . . ?
C10 C6 C5 C4 -179.7(9) . . . . ?
C10 C6 C5 C9 0.1(15) . . . . ?


_ins_header                      
;
TITL RMK_209_C_orange_scale in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  14.192832  14.474476  14.716885  90.0000  99.3401  90.0000
ZERR    4.00   0.000298   0.000294   0.000292   0.0000   0.0019   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Cl Co As Hg
UNIT 80.00 96.00 16.00 16.00 8.00 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 3.396
_oxdiff_exptl_absorpt_empirical_full_min 0.481
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_209_f_scale
_database_code_depnum_ccdc_archive 'CCDC 2130787'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H12 As Co F10 O3 Pt'
_chemical_formula_sum            'C23 H12 As Co F10 O3 Pt'
_chemical_formula_weight         855.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H12As1Co1O3Pt1F10
_chemical_oxdiff_usercomment     'Et2O evap at -30'
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'
F F 0.0727 0.0534 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.18910(10)
_cell_length_b                   12.75590(10)
_cell_length_c                   21.0227(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2464.18(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6805
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.7250
_cell_measurement_theta_min      5.9050
_shelx_estimated_absorpt_T_max   0.375
_shelx_estimated_absorpt_T_min   0.086
_exptl_absorpt_coefficient_mu    18.190
_exptl_absorpt_correction_T_max  0.23775
_exptl_absorpt_correction_T_min  0.14128
_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_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 12 0.0644
6 0 1 0.1362
-6 0 -1 0.1105
0 -4 -12 0.0552
0 -7 6 0.0336
0 7 -6 0.0336

_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.067
_exptl_crystal_size_rad          0.078
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
-0.1678 3.8027 12.1101 0.1295 0.9915 0.0091
5.9454 -0.3081 1.1099 0.0021 0.0362 -0.9993
-5.9432 0.2841 -1.1860 -0.0029 -0.0424 0.9991
0.1678 -3.8027 -12.1101 -0.1295 -0.9915 -0.0091
0.4970 -7.3263 6.2458 0.9796 -0.1275 -0.1555
-0.4970 7.3263 -6.2458 -0.9796 0.1275 0.1555

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8725
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.745
_diffrn_reflns_theta_min         4.054
_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 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 104.00   1.00    1.00    --   36.98  57.00  30.00   72
  2  ω     36.00  74.00   1.00    1.00    --   36.98 -99.00  90.00   38
  3  ω     26.00  87.00   1.00    1.00    --   36.98  38.00  90.00   61
  4  ω    -22.00  35.00   1.00    1.00    --   36.98 -38.00  90.00   57
  5  ω    103.00 147.00   1.00    4.00    --  111.00  77.00  30.00   44
  6  ω     74.00 125.00   1.00    4.00    --  111.00 -50.00-180.00   51
  7  ω    109.00 137.00   1.00    4.00    --  111.00 -77.00 -60.00   28
  8  ω     93.00 175.00   1.00    4.00    --  111.00  38.00-180.00   82
  9  ω     41.00 109.00   1.00    4.00    --  111.00-111.00  30.00   68
 10  ω     66.00 101.00   1.00    4.00    --  111.00-111.00   0.00   35
 11  ω     96.00 145.00   1.00    4.00    --  111.00  50.00 120.00   49
 12  ω    114.00 160.00   1.00    4.00    --  111.00 111.00-150.00   46
 13  ω     79.00 120.00   1.00    4.00    --  111.00 -50.00  30.00   41
 14  ω     50.00  80.00   1.00    4.00    --  111.00 -64.00-180.00   30
 15  ω     63.00  95.00   1.00    4.00    --  111.00 -77.00 -60.00   32
;
_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      -0.0125492000
_diffrn_orient_matrix_UB_12      -0.0990677000
_diffrn_orient_matrix_UB_13      0.0416279000
_diffrn_orient_matrix_UB_21      -0.0016129000
_diffrn_orient_matrix_UB_22      0.0686914000
_diffrn_orient_matrix_UB_23      0.0602847000
_diffrn_orient_matrix_UB_31      -0.1670502000
_diffrn_orient_matrix_UB_32      0.0067559000
_diffrn_orient_matrix_UB_33      -0.0036834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.628
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.820
_reflns_number_gt                4529
_reflns_number_total             4597
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Flack x determined using 1703 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.056
_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)+(0.0516P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_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:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.59211(3) 0.55756(2) 0.42209(2) 0.02485(9) Uani 1 1 d . . . . .
As1 As 0.80561(8) 0.65835(6) 0.37847(3) 0.02560(16) Uani 1 1 d . . . . .
Co1 Co 0.72422(12) 0.53652(8) 0.29245(5) 0.0250(2) Uani 1 1 d . . . . .
F4 F 0.4331(5) 0.9548(4) 0.4768(3) 0.0428(11) Uani 1 1 d . . . . .
F10 F 0.4315(5) 0.6194(4) 0.5544(2) 0.0370(10) Uani 1 1 d . . . . .
F5 F 0.6050(6) 0.7864(4) 0.4865(2) 0.0381(9) Uani 1 1 d . . . . .
F6 F 0.3876(6) 0.3614(4) 0.3940(2) 0.0404(10) Uani 1 1 d . . . . .
F9 F 0.2086(6) 0.5323(4) 0.6167(2) 0.0437(11) Uani 1 1 d . . . . .
F1 F 0.3062(5) 0.6080(4) 0.3386(2) 0.0402(10) Uani 1 1 d . . . . .
F8 F 0.0735(6) 0.3578(4) 0.5694(2) 0.0469(11) Uani 1 1 d . . . . .
F3 F 0.2013(6) 0.9550(4) 0.3973(3) 0.0513(13) Uani 1 1 d . . . . .
F7 F 0.1621(6) 0.2773(4) 0.4562(2) 0.0425(11) Uani 1 1 d . . . . .
F2 F 0.1345(6) 0.7773(5) 0.3301(3) 0.0487(12) Uani 1 1 d . . . . .
O3 O 0.7551(8) 0.3561(5) 0.4479(4) 0.0522(17) Uani 1 1 d . . . . .
O1 O 0.4519(7) 0.5506(8) 0.2225(3) 0.0590(19) Uani 1 1 d . . . . .
C18 C 0.4183(8) 0.4934(5) 0.4718(3) 0.0270(12) Uani 1 1 d . . . . .
C23 C 0.3705(8) 0.5330(5) 0.5290(3) 0.0277(13) Uani 1 1 d . . . . .
C6 C 0.9440(8) 0.5735(5) 0.2703(3) 0.0307(14) Uani 1 1 d . . . . .
C17 C 0.4890(8) 0.7810(6) 0.4468(3) 0.0286(13) Uani 1 1 d . . . . .
C8 C 0.6469(9) 0.7816(6) 0.2766(4) 0.0330(15) Uani 1 1 d . . . . .
H8A H 0.575305 0.785361 0.309726 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.600138 0.765302 0.236960 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.695878 0.847838 0.273036 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.7245(10) 0.3986(6) 0.2946(4) 0.0357(16) Uani 1 1 d . . . . .
O2 O 0.7228(10) 0.3079(5) 0.2961(4) 0.0561(18) Uani 1 1 d . . . . .
C22 C 0.2544(9) 0.4892(6) 0.5620(3) 0.0306(14) Uani 1 1 d . . . . .
C14 C 0.2526(8) 0.7794(7) 0.3684(4) 0.0352(16) Uani 1 1 d . . . . .
C5 C 0.8502(8) 0.6535(6) 0.2466(3) 0.0299(14) Uani 1 1 d . . . . .
C13 C 0.3422(8) 0.6922(6) 0.3741(3) 0.0292(14) Uani 1 1 d . . . . .
C3 C 0.6962(8) 0.4325(7) 0.4378(4) 0.0353(15) Uani 1 1 d . . . . .
C21 C 0.1863(8) 0.4011(6) 0.5383(4) 0.0329(14) Uani 1 1 d . . . . .
C19 C 0.3474(8) 0.4062(6) 0.4495(3) 0.0278(13) Uani 1 1 d . . . . .
C4 C 0.7556(8) 0.6977(5) 0.2922(4) 0.0281(13) Uani 1 1 d . . . . .
C16 C 0.4019(9) 0.8686(5) 0.4423(4) 0.0322(14) Uani 1 1 d . . . . .
C7 C 0.9257(7) 0.5548(6) 0.3367(3) 0.0293(13) Uani 1 1 d . . . . .
C12 C 0.4661(8) 0.6894(6) 0.4119(3) 0.0282(13) Uani 1 1 d . . . . .
C1 C 0.5566(9) 0.5438(6) 0.2512(4) 0.0361(16) Uani 1 1 d . . . . .
C15 C 0.2836(9) 0.8687(6) 0.4029(4) 0.0348(15) Uani 1 1 d . . . . .
C11 C 1.0165(9) 0.4772(8) 0.3727(4) 0.0428(19) Uani 1 1 d . . . . .
H11A H 1.116644 0.484607 0.360444 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.983984 0.407470 0.363222 0.064 Uiso 1 1 calc GR . . . .
H11C H 1.007141 0.490017 0.417532 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.2318(8) 0.3609(6) 0.4812(3) 0.0318(14) Uani 1 1 d . . . . .
C9 C 0.8537(10) 0.6874(7) 0.1781(4) 0.0405(17) Uani 1 1 d . . . . .
H9A H 0.816501 0.632034 0.151808 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.952106 0.702835 0.166017 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.794710 0.748891 0.172843 0.061 Uiso 1 1 calc GR . . . .
C10 C 1.0530(9) 0.5171(7) 0.2298(4) 0.0396(17) Uani 1 1 d . . . . .
H10A H 1.069374 0.448201 0.246684 0.059 Uiso 1 1 calc GR . . . .
H10B H 1.142896 0.555441 0.229541 0.059 Uiso 1 1 calc GR . . . .
H10C H 1.016497 0.511570 0.187118 0.059 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pt1 As1 2.5184(8) . ?
Pt1 Co1 2.9956(11) . ?
Pt1 C18 2.077(7) . ?
Pt1 C3 1.890(8) . ?
Pt1 C12 2.053(7) . ?
As1 Co1 2.4989(13) . ?
As1 C4 1.938(7) . ?
As1 C7 1.932(7) . ?
Co1 C6 2.126(7) . ?
Co1 C2 1.759(8) . ?
Co1 C5 2.120(7) . ?
Co1 C4 2.076(7) . ?
Co1 C7 2.085(7) . ?
Co1 C1 1.770(8) . ?
F4 C16 1.347(8) . ?
F10 C23 1.347(8) . ?
F5 C17 1.356(9) . ?
F6 C19 1.352(8) . ?
F9 C22 1.342(8) . ?
F1 C13 1.349(9) . ?
F8 C21 1.344(8) . ?
F3 C15 1.341(9) . ?
F7 C20 1.351(9) . ?
F2 C14 1.352(9) . ?
O3 C3 1.134(11) . ?
O1 C1 1.139(11) . ?
C18 C23 1.375(9) . ?
C18 C19 1.372(10) . ?
C23 C22 1.391(10) . ?
C6 C5 1.427(11) . ?
C6 C7 1.426(9) . ?
C6 C10 1.499(10) . ?
C17 C16 1.378(10) . ?
C17 C12 1.395(10) . ?
C8 C4 1.500(10) . ?
C2 O2 1.159(11) . ?
C22 C21 1.379(11) . ?
C14 C13 1.389(11) . ?
C14 C15 1.380(12) . ?
C5 C4 1.410(10) . ?
C5 C9 1.504(10) . ?
C13 C12 1.389(10) . ?
C21 C20 1.371(11) . ?
C19 C20 1.379(10) . ?
C16 C15 1.366(12) . ?
C7 C11 1.500(10) . ?

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
As1 Pt1 Co1 53.04(3) . . ?
C18 Pt1 As1 169.56(19) . . ?
C18 Pt1 Co1 137.26(19) . . ?
C3 Pt1 As1 95.8(2) . . ?
C3 Pt1 Co1 83.0(2) . . ?
C3 Pt1 C18 88.2(3) . . ?
C3 Pt1 C12 174.6(3) . . ?
C12 Pt1 As1 89.03(19) . . ?
C12 Pt1 Co1 101.95(19) . . ?
C12 Pt1 C18 86.6(3) . . ?
Co1 As1 Pt1 73.32(3) . . ?
C4 As1 Pt1 106.8(2) . . ?
C4 As1 Co1 54.02(19) . . ?
C7 As1 Pt1 105.2(2) . . ?
C7 As1 Co1 54.3(2) . . ?
C7 As1 C4 83.5(3) . . ?
As1 Co1 Pt1 53.64(3) . . ?
C6 Co1 Pt1 124.3(2) . . ?
C6 Co1 As1 74.7(2) . . ?
C2 Co1 Pt1 93.8(3) . . ?
C2 Co1 As1 127.1(3) . . ?
C2 Co1 C6 103.0(4) . . ?
C2 Co1 C5 135.6(4) . . ?
C2 Co1 C4 171.8(4) . . ?
C2 Co1 C7 95.7(4) . . ?
C2 Co1 C1 93.8(4) . . ?
C5 Co1 Pt1 124.8(2) . . ?
C5 Co1 As1 74.2(2) . . ?
C5 Co1 C6 39.3(3) . . ?
C4 Co1 Pt1 88.3(2) . . ?
C4 Co1 As1 49.1(2) . . ?
C4 Co1 C6 69.4(3) . . ?
C4 Co1 C5 39.3(3) . . ?
C4 Co1 C7 76.5(3) . . ?
C7 Co1 Pt1 86.78(19) . . ?
C7 Co1 As1 48.8(2) . . ?
C7 Co1 C6 39.6(3) . . ?
C7 Co1 C5 68.9(3) . . ?
C1 Co1 Pt1 95.1(2) . . ?
C1 Co1 As1 125.6(3) . . ?
C1 Co1 C6 135.1(3) . . ?
C1 Co1 C5 102.4(3) . . ?
C1 Co1 C4 93.8(3) . . ?
C1 Co1 C7 170.2(3) . . ?
C23 C18 Pt1 122.7(5) . . ?
C19 C18 Pt1 120.8(5) . . ?
C19 C18 C23 116.4(7) . . ?
F10 C23 C18 120.9(6) . . ?
F10 C23 C22 116.8(6) . . ?
C18 C23 C22 122.3(7) . . ?
C5 C6 Co1 70.2(4) . . ?
C5 C6 C10 123.3(7) . . ?
C7 C6 Co1 68.7(4) . . ?
C7 C6 C5 112.9(6) . . ?
C7 C6 C10 123.8(7) . . ?
C10 C6 Co1 130.8(5) . . ?
F5 C17 C16 117.2(7) . . ?
F5 C17 C12 119.0(6) . . ?
C16 C17 C12 123.7(7) . . ?
O2 C2 Co1 179.1(9) . . ?
F9 C22 C23 120.2(7) . . ?
F9 C22 C21 120.1(7) . . ?
C21 C22 C23 119.6(6) . . ?
F2 C14 C13 120.7(8) . . ?
F2 C14 C15 119.7(8) . . ?
C15 C14 C13 119.5(7) . . ?
C6 C5 Co1 70.6(4) . . ?
C6 C5 C9 121.8(7) . . ?
C4 C5 Co1 68.7(4) . . ?
C4 C5 C6 114.9(7) . . ?
C4 C5 C9 123.3(7) . . ?
C9 C5 Co1 130.5(5) . . ?
F1 C13 C14 116.4(7) . . ?
F1 C13 C12 119.8(7) . . ?
C12 C13 C14 123.8(7) . . ?
O3 C3 Pt1 178.0(7) . . ?
F8 C21 C22 120.6(7) . . ?
F8 C21 C20 120.5(7) . . ?
C20 C21 C22 118.9(7) . . ?
F6 C19 C18 120.5(6) . . ?
F6 C19 C20 116.8(6) . . ?
C18 C19 C20 122.7(7) . . ?
As1 C4 Co1 76.9(2) . . ?
C8 C4 As1 123.2(5) . . ?
C8 C4 Co1 128.0(5) . . ?
C5 C4 As1 112.7(5) . . ?
C5 C4 Co1 72.1(4) . . ?
C5 C4 C8 123.2(7) . . ?
F4 C16 C17 120.1(7) . . ?
F4 C16 C15 119.7(7) . . ?
C15 C16 C17 120.2(7) . . ?
As1 C7 Co1 76.8(2) . . ?
C6 C7 As1 113.5(5) . . ?
C6 C7 Co1 71.8(4) . . ?
C6 C7 C11 122.6(7) . . ?
C11 C7 As1 122.7(5) . . ?
C11 C7 Co1 130.2(6) . . ?
C17 C12 Pt1 123.1(5) . . ?
C13 C12 Pt1 122.9(5) . . ?
C13 C12 C17 113.8(7) . . ?
O1 C1 Co1 177.0(8) . . ?
F3 C15 C14 120.9(7) . . ?
F3 C15 C16 120.2(8) . . ?
C16 C15 C14 118.9(7) . . ?
F7 C20 C21 119.4(7) . . ?
F7 C20 C19 120.5(7) . . ?
C21 C20 C19 120.1(7) . . ?



_ins_header                      
;
TITL RMK_209_F_scale in P2(1)2(1)2(1) 
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 1.54184   9.189136  12.755857  21.022699  90.0000  90.0000  90.0000
ZERR    4.00   0.000063   0.000092   0.000160   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y+1/2,-z 
SFAC C H O F Co As Pt
UNIT 92.00 48.00 12.00 40.00 4.00 4.00 4.00
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 2.195
_oxdiff_exptl_absorpt_empirical_full_min 0.663
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_290_c_yellow_scale
_database_code_depnum_ccdc_archive 'CCDC 2130789'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H12 As Cl2 Co Hg O2'
_chemical_formula_sum            'C10 H12 As Cl2 Co Hg O2'
_chemical_formula_weight         569.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H24As2Cl4Co2Hg2O4
_chemical_oxdiff_usercomment     'acetone-d6 at -20 '
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'
Cl Cl 0.3639 0.7018 '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'
Hg Hg -4.2923 7.6849 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.83040(10)
_cell_length_b                   14.2969(2)
_cell_length_c                   11.8460(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.2220(10)
_cell_angle_gamma                90
_cell_volume                     1491.47(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4896
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6700
_cell_measurement_theta_min      5.8850
_shelx_estimated_absorpt_T_max   0.316
_shelx_estimated_absorpt_T_min   0.021
_exptl_absorpt_coefficient_mu    32.581
_exptl_absorpt_correction_T_max  0.17197
_exptl_absorpt_correction_T_min  0.07271
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 7 0.0276
0 -2 -7 0.0184
-6 -1 1 0.0883
6 1 -1 0.4030
0 8 4 0.0336
0 8 -4 0.0411
0 -6 6 0.0203
0 -9 -2 0.0242

_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.046
_exptl_crystal_size_rad          0.061
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
0.0831 1.9533 7.4872 -0.2324 -0.9726 0.0092
-0.0831 -1.9533 -7.4872 0.2324 0.9726 -0.0092
-5.6693 -1.2888 0.9049 -0.0001 0.0094 1.0000
5.6676 1.2620 -1.0073 0.0033 0.0039 -1.0000
0.3685 8.0913 3.6880 0.5607 -0.8133 -0.1555
0.1544 8.0336 -3.8522 0.9823 0.0788 -0.1700
0.1737 -6.2104 5.6780 -0.9190 -0.3815 0.0997
-0.1752 -8.8540 -2.2727 -0.7189 0.6803 0.1431

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8025
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.767
_diffrn_reflns_theta_min         4.856
_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 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  68.00   1.00    1.00    --   36.95  57.00-120.00   26
  2  ω     21.00  52.00   1.00    1.00    --   36.95  57.00 -30.00   31
  3  ω      7.00  76.00   1.00    1.00    --   36.95 -99.00-150.00   69
  4  ω     71.00  98.00   1.00    1.00    --   36.95  57.00-120.00   27
  5  ω     11.00  36.00   1.00    1.00    --   36.95 -99.00 150.00   25
  6  ω    -31.00  53.00   1.00    1.00    --   36.95 -38.00  60.00   84
  7  ω     25.00  65.00   1.00    1.00    --   36.95 -99.00  30.00   40
  8  ω     28.00  54.00   1.00    1.00    --   36.95-125.00 120.00   26
  9  ω     57.00 104.00   1.00    1.00    --   36.95  57.00 -30.00   47
 10  ω     71.00  97.00   1.00    2.00    --  111.00-111.00  90.00   26
 11  ω    141.00 171.00   1.00    2.00    --  111.00  38.00-150.00   30
 12  ω     92.00 119.00   1.00    2.00    --  111.00  38.00-150.00   27
 13  ω    102.00 134.00   1.00    2.00    --  111.00  50.00 -90.00   32
 14  ω     48.00 104.00   1.00    2.00    --  111.00 -77.00  90.00   56
 15  ω     41.00  67.00   1.00    2.00    --  111.00-111.00  90.00   26
 16  ω     41.00 126.00   1.00    2.00    --  111.00 -25.00 -90.00   85
 17  ω     70.00 100.00   1.00    2.00    --  111.00-111.00 -90.00   30
 18  ω     77.00 103.00   1.00    2.00    --  111.00 -92.00 -90.00   26
 19  ω     87.00 130.00   1.00    2.00    --  111.00 -38.00-180.00   43
 20  ω     72.00 106.00   1.00    2.00    --  111.00 -92.00 -30.00   34
 21  ω    108.00 134.00   1.00    2.00    --  111.00 -77.00  90.00   26
 22  ω     66.00  99.00   1.00    2.00    --  111.00 178.00 -60.00   33
 23  ω     58.00  91.00   1.00    2.00    --  111.00 -92.00  30.00   33
 24  ω     62.00 106.00   1.00    2.00    --  111.00 178.00-120.00   44
 25  ω     72.00 104.00   1.00    2.00    --  111.00 -64.00-150.00   32
 26  ω    113.00 140.00   1.00    2.00    --  111.00  77.00 120.00   27
 27  ω     42.00  82.00   1.00    2.00    --  111.00 -38.00-180.00   40
 28  ω    146.00 175.00   1.00    2.00    --  111.00  50.00 -90.00   29
 29  ω     46.00  78.00   1.00    2.00    --  111.00 -64.00  30.00   32
 30  ω     62.00 104.00   1.00    2.00    --  111.00 -92.00-180.00   42
 31  ω     69.00  95.00   1.00    2.00    --  111.00 -92.00  90.00   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      -0.0307309000
_diffrn_orient_matrix_UB_12      0.0961159000
_diffrn_orient_matrix_UB_13      -0.0557787000
_diffrn_orient_matrix_UB_21      -0.0098931000
_diffrn_orient_matrix_UB_22      -0.0464312000
_diffrn_orient_matrix_UB_23      -0.1176740000
_diffrn_orient_matrix_UB_31      -0.1719707000
_diffrn_orient_matrix_UB_32      -0.0145386000
_diffrn_orient_matrix_UB_33      0.0069252000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2842
_reflns_number_total             3000
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.074
_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)+(0.0711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_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:
 C7(H7A,H7B,H7C), C0AA(H0AA,H0AB,H0AC), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Hg1 Hg 0.52534(2) 0.42297(2) 0.37572(2) 0.03078(12) Uani 1 1 d . . . . .
As1 As 0.74824(7) 0.36020(4) 0.51532(5) 0.03011(16) Uani 1 1 d . . . . .
Co1 Co 0.71335(10) 0.28571(6) 0.32414(8) 0.0267(2) Uani 1 1 d . . . . .
Cl2 Cl 0.64259(15) 0.59759(10) 0.43657(12) 0.0332(3) Uani 1 1 d . . . . .
Cl1 Cl 0.33459(16) 0.46602(12) 0.23146(13) 0.0410(3) Uani 1 1 d . . . . .
O1 O 0.7466(7) 0.3657(4) 0.1016(4) 0.0545(14) Uani 1 1 d . . . . .
O2 O 0.4607(8) 0.1673(5) 0.2432(7) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.7344(7) 0.3364(5) 0.1895(5) 0.0363(12) Uani 1 1 d . . . . .
C2 C 0.5573(8) 0.2153(5) 0.2750(6) 0.0450(15) Uani 1 1 d . . . . .
C4 C 0.9410(7) 0.2546(5) 0.3857(5) 0.0341(12) Uani 1 1 d . . . . .
C3 C 0.9026(6) 0.3489(4) 0.4086(5) 0.0321(11) Uani 1 1 d . . . . .
C6 C 0.7191(7) 0.2289(4) 0.4858(5) 0.0317(11) Uani 1 1 d . . . . .
C7 C 0.9856(8) 0.4331(5) 0.3688(7) 0.0418(15) Uani 1 1 d . . . . .
H7A H 0.924289 0.487905 0.376308 0.063 Uiso 1 1 calc GR . . . .
H7B H 1.005705 0.424973 0.290881 0.063 Uiso 1 1 calc GR . . . .
H7C H 1.079795 0.440257 0.413856 0.063 Uiso 1 1 calc GR . . . .
C5 C 0.8375(7) 0.1883(4) 0.4272(5) 0.0343(12) Uani 1 1 d . . . . .
C0AA C 1.0781(7) 0.2275(6) 0.3246(6) 0.0432(15) Uani 1 1 d . . . . .
H0AA H 1.047504 0.187102 0.262321 0.065 Uiso 1 1 calc GR . . . .
H0AB H 1.149624 0.195493 0.375848 0.065 Uiso 1 1 calc GR . . . .
H0AC H 1.124447 0.282792 0.296607 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.5923(7) 0.1745(5) 0.5334(6) 0.0390(13) Uani 1 1 d . . . . .
H9A H 0.628759 0.145746 0.603388 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.557182 0.127054 0.480410 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.510122 0.216111 0.546651 0.059 Uiso 1 1 calc GR . . . .
C8 C 0.8542(10) 0.0849(5) 0.4105(7) 0.0501(18) Uani 1 1 d . . . . .
H8A H 0.759380 0.059358 0.379923 0.075 Uiso 1 1 calc GR . . . .
H8B H 0.882785 0.055822 0.481978 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.931160 0.073408 0.359056 0.075 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Hg1 As1 2.6334(7) . ?
Hg1 Co1 2.6701(9) . ?
Hg1 Cl2 2.7775(14) . ?
Hg1 Cl2 2.7776(13) 3_666 ?
Hg1 Cl1 2.3901(15) . ?
As1 Co1 2.5010(10) . ?
As1 C3 1.932(6) . ?
As1 C6 1.924(6) . ?
Co1 C1 1.774(6) . ?
Co1 C2 1.770(7) . ?
Co1 C4 2.134(6) . ?
Co1 C3 2.089(6) . ?
Co1 C6 2.077(6) . ?
Co1 C5 2.106(6) . ?
O1 C1 1.135(8) . ?
O2 C2 1.138(9) . ?
C4 C3 1.421(9) . ?
C4 C5 1.428(9) . ?
C4 C0AA 1.506(8) . ?
C3 C7 1.504(9) . ?
C6 C5 1.421(7) . ?
C6 C9 1.506(8) . ?
C5 C8 1.500(9) . ?

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
As1 Hg1 Co1 56.27(2) . . ?
As1 Hg1 Cl2 84.04(3) . . ?
As1 Hg1 Cl2 83.09(3) . 3_666 ?
Co1 Hg1 Cl2 118.88(4) . 3_666 ?
Co1 Hg1 Cl2 119.59(3) . . ?
Cl2 Hg1 Cl2 95.63(4) . 3_666 ?
Cl1 Hg1 As1 172.55(5) . . ?
Cl1 Hg1 Co1 116.29(5) . . ?
Cl1 Hg1 Cl2 102.12(5) . 3_666 ?
Cl1 Hg1 Cl2 100.59(5) . . ?
Co1 As1 Hg1 62.61(3) . . ?
C3 As1 Hg1 98.54(18) . . ?
C3 As1 Co1 54.40(17) . . ?
C6 As1 Hg1 97.73(18) . . ?
C6 As1 Co1 54.11(17) . . ?
C6 As1 C3 83.7(2) . . ?
As1 Co1 Hg1 61.13(2) . . ?
C1 Co1 Hg1 90.8(2) . . ?
C1 Co1 As1 128.8(2) . . ?
C1 Co1 C4 103.5(3) . . ?
C1 Co1 C3 97.0(3) . . ?
C1 Co1 C6 172.5(3) . . ?
C1 Co1 C5 135.0(3) . . ?
C2 Co1 Hg1 90.6(2) . . ?
C2 Co1 As1 125.5(2) . . ?
C2 Co1 C1 93.8(3) . . ?
C2 Co1 C4 133.2(3) . . ?
C2 Co1 C3 168.4(3) . . ?
C2 Co1 C6 92.7(3) . . ?
C2 Co1 C5 100.0(3) . . ?
C4 Co1 Hg1 131.38(18) . . ?
C4 Co1 As1 74.30(16) . . ?
C3 Co1 Hg1 93.54(16) . . ?
C3 Co1 As1 48.79(16) . . ?
C3 Co1 C4 39.3(2) . . ?
C3 Co1 C5 69.1(3) . . ?
C6 Co1 Hg1 92.86(16) . . ?
C6 Co1 As1 48.61(17) . . ?
C6 Co1 C4 69.2(2) . . ?
C6 Co1 C3 76.3(2) . . ?
C6 Co1 C5 39.7(2) . . ?
C5 Co1 Hg1 131.26(16) . . ?
C5 Co1 As1 74.49(16) . . ?
C5 Co1 C4 39.4(2) . . ?
Hg1 Cl2 Hg1 84.37(4) . 3_666 ?
O1 C1 Co1 177.4(6) . . ?
O2 C2 Co1 177.4(8) . . ?
C3 C4 Co1 68.6(3) . . ?
C3 C4 C5 113.3(5) . . ?
C3 C4 C0AA 123.1(6) . . ?
C5 C4 Co1 69.2(3) . . ?
C5 C4 C0AA 123.5(6) . . ?
C0AA C4 Co1 131.3(4) . . ?
As1 C3 Co1 76.8(2) . . ?
C4 C3 As1 113.2(4) . . ?
C4 C3 Co1 72.1(4) . . ?
C4 C3 C7 124.8(5) . . ?
C7 C3 As1 121.4(4) . . ?
C7 C3 Co1 126.0(5) . . ?
As1 C6 Co1 77.3(2) . . ?
C5 C6 As1 113.2(4) . . ?
C5 C6 Co1 71.2(3) . . ?
C5 C6 C9 124.5(6) . . ?
C9 C6 As1 121.9(4) . . ?
C9 C6 Co1 125.4(4) . . ?
C4 C5 Co1 71.4(3) . . ?
C4 C5 C8 122.5(6) . . ?
C6 C5 Co1 69.1(3) . . ?
C6 C5 C4 114.2(5) . . ?
C6 C5 C8 123.3(6) . . ?
C8 C5 Co1 128.9(5) . . ?



_ins_header                      
;
TITL RMK_290_C_yellow_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   8.830438  14.296879  11.845976  90.0000  94.2216  90.0000
ZERR    2.00   0.000106   0.000201   0.000171   0.0000   0.0012   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H O Cl Co As Hg
UNIT 40.00 48.00 8.00 8.00 4.00 4.00 4.00
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 2.739
_oxdiff_exptl_absorpt_empirical_full_min 0.625
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_217_b_scale_2
_database_code_depnum_ccdc_archive 'CCDC 2130786'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H33As1Co1O4P1Si2
_chemical_oxdiff_usercomment     'SiMe4 evap at -30 '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   7.93850(10)
_cell_length_b                   19.9045(2)
_cell_length_c                   15.36370(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.3000(10)
_cell_angle_gamma                90
_cell_volume                     2427.61(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17302
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6610
_cell_measurement_theta_min      5.7250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
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

_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.042
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.030
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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) . . ?


_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
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetramethylsilane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_209_d_scale
_database_code_depnum_ccdc_archive 'CCDC 2130790'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.25(C52 H48 As4 Au3 Co4 F10 O8), 0.5(Au C12 F10), 0.25(C20 H24 As2 Au Co2 O4), 0.25(C32 H24 As2 Au2 Co2 F10 O4)'
_chemical_formula_sum            'C32 H24 As2 Au2 Co2 F10 O4'
_chemical_formula_weight         1324.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H24 As2 Au2 Co2 F10 O4'
_chemical_oxdiff_usercomment     'DCM/SiMe4 at -20 '
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'
Au Au -4.4197 7.2980 '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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.12080(10)
_cell_length_b                   21.7675(2)
_cell_length_c                   23.8537(2)
_cell_angle_alpha                100.2830(10)
_cell_angle_beta                 104.7800(10)
_cell_angle_gamma                91.0780(10)
_cell_volume                     7452.43(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    74244
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0070
_cell_measurement_theta_min      3.8480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.075
_exptl_absorpt_correction_T_max  0.20750
_exptl_absorpt_correction_T_min  0.10891
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 0 1 0.0185
-9 -1 -1 0.0523
1 -14 0 0.1171
-5 -11 -1 0.1029
-1 14 0 0.1960
0 -2 -14 0.0413
0 0 15 0.0152
-9 1 10 0.0463
8 0 -12 0.0370

_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          0.068
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
9.2785 -0.4447 1.0943 0.2313 0.9668 -0.1086
-9.2117 -0.6233 -1.1098 -0.2288 -0.9558 0.1848
0.9011 -13.8653 -0.1973 0.0327 0.1469 0.9886
-4.8444 -11.1601 -0.8215 -0.1123 -0.4611 0.8802
-1.1586 13.8560 0.1664 -0.0391 -0.1736 -0.9840
-0.0589 -2.0054 -14.1234 0.7941 -0.4865 0.3644
-0.0047 0.3353 14.6302 -0.8255 0.5054 -0.2513
-8.9029 1.1206 9.5267 -0.8184 -0.5640 -0.1100
7.9354 -0.1655 -11.8544 0.9196 0.3823 0.0903

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            149532
_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         73.147
_diffrn_reflns_theta_min         3.551
_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    -55.00  32.00   1.00    2.00    --  -36.64  38.00-120.00   87
  2  ω    -85.00  -7.00   1.00    2.00    --  -36.64 -19.00  30.00   78
  3  ω    -56.00  27.00   1.00    2.00    --  -36.64  38.00 120.00   83
  4  ω    -46.00  27.00   1.00    2.00    --  -36.64  38.00  30.00   73
  5  ω     18.00 104.00   1.00    2.00    --   36.64  38.00-120.00   86
  6  ω      3.00  29.00   1.00    2.00    --   36.64  90.00 -47.63   26
  7  ω    -20.00  35.00   1.00    2.00    --   36.64 -77.00 -60.00   55
  8  ω    -19.00  26.00   1.00    2.00    --   36.64 -77.00 150.00   45
  9  ω      4.00  30.00   1.00    2.00    --   36.64  89.00 113.26   26
 10  ω     43.00  89.00   1.00    2.00    --   36.64-125.00 150.00   46
 11  ω     18.00  92.00   1.00    2.00    --   36.64  38.00 -30.00   74
 12  ω      4.00  30.00   1.00    2.00    --   36.64  89.00-111.76   26
 13  ω      5.00  30.00   1.00    2.00    --   36.64  85.00 -69.85   25
 14  ω     19.00  90.00   1.00    2.00    --   36.64  38.00  30.00   71
 15  ω     11.00  40.00   1.00    2.00    --   36.64  77.00-120.57   29
 16  ω     15.00  42.00   1.00    2.00    --   36.64  78.00  28.60   27
 17  ω      9.00  42.00   1.00    2.00    --   36.64  80.00 170.34   33
 18  ω     22.00  89.00   1.00    2.00    --   36.64  57.00  90.00   67
 19  ω     50.00  77.00   1.00    2.00    --   36.64-125.00  30.00   27
 20  ω     35.00  60.00   1.00    2.00    --   36.64 -77.00 150.00   25
 21  ω     22.00  87.00   1.00    2.00    --   36.64  72.00 146.31   65
 22  ω     21.00  76.00   1.00    2.00    --   36.64 -99.00 -90.00   55
 23  ω      4.00  30.00   1.00    2.00    --   36.64  89.00  74.87   26
 24  ω     14.00  45.00   1.00    2.00    --   36.64  70.00 -17.95   31
 25  ω    136.00 162.00   1.00   12.00    --  109.00  30.00  90.00   26
 26  ω     42.00  93.00   1.00   12.00    --  109.00-111.00  60.00   51
 27  ω    149.00 174.00   1.00   12.00    --  109.00  61.00 -60.00   25
 28  ω     89.00 122.00   1.00   12.00    --  109.00  30.00  90.00   33
 29  ω     91.00 117.00   1.00   12.00    --  109.00  61.00-150.00   26
 30  ω    139.00 176.00   1.00   12.00    --  109.00  61.00-150.00   37
 31  ω     82.00 122.00   1.00   12.00    --  109.00 -49.00-151.05   40
 32  ω     91.00 117.00   1.00   12.00    --  109.00  61.00 -60.00   26
 33  ω     44.00 107.00   1.00   12.00    --  109.00-111.00  30.00   63
 34  ω    136.00 166.00   1.00   12.00    --  109.00  30.00 120.00   30
 35  ω     88.00 116.00   1.00   12.00    --  109.00  30.00 120.00   28
 36  ω     92.00 125.00   1.00   12.00    --  109.00  45.00  30.00   33
 37  ω     56.00  94.00   1.00   12.00    --  109.00-111.00 120.00   38
 38  ω     78.00 104.00   1.00   12.00    --  109.00 -95.00-150.00   26
 39  ω     41.00  67.00   1.00   12.00    --  109.00 -49.00-151.05   26
 40  ω     42.00  68.00   1.00   12.00    --  109.00 -95.00-150.00   26
 41  ω     92.00 133.00   1.00   12.00    --  109.00  45.00 150.00   41
 42  ω    124.00 150.00   1.00   12.00    --  109.00  30.00   0.00   26
 43  ω     92.00 137.00   1.00   12.00    --  109.00  45.00-120.00   45
 44  ω    133.00 175.00   1.00   12.00    --  109.00  61.00-120.00   42
 45  ω     92.00 118.00   1.00   12.00    --  109.00  45.00 -60.00   26
 46  ω    138.00 172.00   1.00   12.00    --  109.00  45.00 -60.00   34
 47  ω     92.00 136.00   1.00   12.00    --  109.00  45.00 -90.00   44
 48  ω    109.00 163.00   1.00   12.00    --  109.00 111.00 -30.00   54
 49  ω     92.00 124.00   1.00   12.00    --  109.00  45.00  90.00   32
 50  ω     92.00 144.00   1.00   12.00    --  109.00  45.00-150.00   52
 51  ω    131.00 173.00   1.00   12.00    --  109.00  61.00-180.00   42
 52  ω     92.00 134.00   1.00   12.00    --  109.00  45.00 120.00   42
 53  ω     92.00 118.00   1.00   12.00    --  109.00  45.00 -30.00   26
 54  ω     92.00 124.00   1.00   12.00    --  109.00  45.00  60.00   32
 55  ω    142.00 177.00   1.00   12.00    --  109.00  45.00  60.00   35
 56  ω     92.00 127.00   1.00   12.00    --  109.00  45.00   0.00   35
 57  ω     92.00 126.00   1.00   12.00    --  109.00  45.00-180.00   34
 58  ω    135.00 176.00   1.00   12.00    --  109.00  45.00-180.00   41
 59  ω     40.00 109.00   1.00   12.00    --  109.00-111.00-150.00   69
 60  ω     91.00 117.00   1.00   12.00    --  109.00  61.00-120.00   26
 61  ω     91.00 117.00   1.00   12.00    --  109.00  61.00-180.00   26
 62  ω     91.00 117.00   1.00   12.00    --  109.00  61.00  90.00   26
 63  ω    131.00 176.00   1.00   12.00    --  109.00  30.00 -30.00   45
 64  ω    140.00 165.00   1.00   12.00    --  109.00  61.00 -30.00   25
 65  ω    131.00 171.00   1.00   12.00    --  109.00  61.00  30.00   40
 66  ω     98.00 135.00   1.00   12.00    --  109.00 -82.00-128.87   37
 67  ω     91.00 117.00   1.00   12.00    --  109.00  61.00 -30.00   26
 68  ω     88.00 118.00   1.00   12.00    --  109.00  30.00  30.00   30
 69  ω     91.00 120.00   1.00   12.00    --  109.00  61.00  30.00   29
 70  ω     88.00 149.00   1.00   12.00    --  109.00  30.00-120.00   61
 71  ω    131.00 161.00   1.00   12.00    --  109.00  30.00 -90.00   30
 72  ω     42.00  94.00   1.00   12.00    --  109.00 -95.00 120.00   52
 73  ω     88.00 115.00   1.00   12.00    --  109.00  30.00 -90.00   27
 74  ω    132.00 176.00   1.00   12.00    --  109.00  61.00   0.00   44
 75  ω     88.00 120.00   1.00   12.00    --  109.00  30.00 150.00   32
 76  ω    147.00 173.00   1.00   12.00    --  109.00  30.00  30.00   26
 77  ω     88.00 151.00   1.00   12.00    --  109.00  30.00-180.00   63
 78  ω     90.00 117.00   1.00   12.00    --  109.00  30.00 -30.00   27
 79  ω    151.00 176.00   1.00   12.00    --  109.00  61.00  60.00   25
 80  ω     90.00 123.00   1.00   12.00    --  109.00  30.00  60.00   33
 81  ω    139.00 165.00   1.00   12.00    --  109.00  30.00  60.00   26
 82  ω     43.00  75.00   1.00   12.00    --  109.00-111.00   0.00   32
 83  ω     84.00 109.00   1.00   12.00    --  109.00-111.00   0.00   25
 84  ω     89.00 116.00   1.00   12.00    --  109.00  30.00 -60.00   27
 85  ω     91.00 117.00   1.00   12.00    --  109.00  61.00  60.00   26
 86  ω     89.00 118.00   1.00   12.00    --  109.00  30.00   0.00   29
 87  ω     91.00 117.00   1.00   12.00    --  109.00  61.00   0.00   26
 88  ω     41.00  90.00   1.00   12.00    --  109.00 -45.00 -30.00   49
 89  ω    101.00 126.00   1.00   12.00    --  109.00 -45.00 -30.00   25
 90  ω     40.00 109.00   1.00   12.00    --  109.00-111.00-180.00   69
 91  ω     89.00 116.00   1.00   12.00    --  109.00  30.00-150.00   27
 92  ω     40.00 109.00   1.00   12.00    --  109.00-111.00  90.00   69
 93  ω    124.00 175.00   1.00   12.00    --  109.00  61.00 -90.00   51
 94  ω     43.00 109.00   1.00   12.00    --  109.00-111.00 -60.00   66
 95  ω    142.00 172.00   1.00   12.00    --  109.00  61.00 120.00   30
 96  ω    143.00 168.00   1.00   12.00    --  109.00  61.00 150.00   25
 97  ω     91.00 117.00   1.00   12.00    --  109.00  61.00 120.00   26
 98  ω    127.00 174.00   1.00   12.00    --  109.00  61.00  90.00   47
 99  ω     91.00 117.00   1.00   12.00    --  109.00  61.00 150.00   26
100  ω     42.00  68.00   1.00   12.00    --  109.00 -77.00 120.00   26
101  ω     93.00 128.00   1.00   12.00    --  109.00 -77.00 120.00   35
102  ω     91.00 118.00   1.00   12.00    --  109.00  61.00 -90.00   27
103  ω     43.00  85.00   1.00   12.00    --  109.00 -82.00-128.87   42
;
_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      0.0316064000
_diffrn_orient_matrix_UB_12      0.0004953000
_diffrn_orient_matrix_UB_13      -0.0564259000
_diffrn_orient_matrix_UB_21      0.0998875000
_diffrn_orient_matrix_UB_22      -0.0045962000
_diffrn_orient_matrix_UB_23      0.0346808000
_diffrn_orient_matrix_UB_31      -0.0133227000
_diffrn_orient_matrix_UB_32      -0.0719458000
_diffrn_orient_matrix_UB_33      -0.0155304000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26210
_reflns_number_total             29642
_reflns_odcompleteness_completeness 97.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.83
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1905
_refine_ls_number_reflns         29642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+3.0502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0631
_refine_special_details          ?
_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:
 C20B(H20J,H20K,H20L), C20A(H20G,H20H,H20I), C20C(H20A,H20B,H20C), C17B(H17J,
 H17K,H17L), C10C(H10A,H10B,H10C), C11C(H11A,H11B,H11C), C9B(H9BA,H9BB,H9BC),
 C17C(H17A,H17B,H17C), C19C(H19A,H19B,H19C), C20D(H20D,H20E,H20F), C17A(H17G,
 H17H,H17I), C18C(H18A,H18B,H18C), C12B(H12J,H12K,H12L), C17D(H17D,H17E,H17F),
 C18A(H18G,H18H,H18I), C19B(H19J,H19K,H19L), C18B(H18J,H18K,H18L), C11A(H11G,
 H11H,H11I), C9A(H9AA,H9AB,H9AC), C10A(H10G,H10H,H10I), C12C(H12A,H12B,H12C),
 C12A(H12G,H12H,H12I), C19A(H19G,H19H,H19I), C9C(H9CA,H9CB,H9CC), C12D(H12D,
 H12E,H12F), C9D(H9DA,H9DB,H9DC), C19D(H19D,H19E,H19F), C18D(H18D,H18E,H18F),
 C10B(H10J,H10K,H10L), C11B(H11J,H11K,H11L), C10D(H10D,H10E,H10F), C11D(H11D,
 H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au2D Au 0.23441(2) 0.88765(2) 0.23655(2) 0.03223(4) Uani 1 1 d . . . . .
Au2B Au 0.19479(2) 0.38607(2) 0.23242(2) 0.03340(4) Uani 1 1 d . . . . .
Au1B Au 0.31182(2) 0.62825(2) -0.25567(2) 0.03370(4) Uani 1 1 d . . . . .
Au04 Au -0.25272(2) 0.62446(2) 0.26561(2) 0.03422(4) Uani 1 1 d . . . . .
Au1C Au 0.25939(2) 0.63371(2) 0.23740(2) 0.03334(4) Uani 1 1 d . . . . .
Au1D Au 0.28733(2) 1.13736(2) 0.25844(2) 0.03523(4) Uani 1 1 d . . . . .
Au1A Au 0.76542(2) 0.87629(2) 0.26003(2) 0.03490(4) Uani 1 1 d . . . . .
Au2A Au 0.75598(2) 1.12683(2) 0.25315(2) 0.03895(4) Uani 1 1 d . . . . .
As2B As 0.31924(3) 0.51921(2) -0.23355(2) 0.03149(8) Uani 1 1 d . . . . .
As2C As 0.28678(3) 0.52625(2) 0.26089(2) 0.03119(8) Uani 1 1 d . . . . .
As1B As 0.31063(3) 0.73646(2) -0.27950(2) 0.03378(9) Uani 1 1 d . . . . .
As2D As 0.29790(3) 1.02851(2) 0.28071(2) 0.03359(9) Uani 1 1 d . . . . .
As2A As 0.79670(3) 0.77013(2) 0.28606(2) 0.03486(9) Uani 1 1 d . . . . .
As1D As 0.28006(3) 1.24465(2) 0.23276(2) 0.03568(9) Uani 1 1 d . . . . .
As1A As 0.73575(3) 0.98338(2) 0.23579(2) 0.03983(10) Uani 1 1 d . . . . .
As1C As 0.22829(3) 0.74214(2) 0.21581(2) 0.04064(10) Uani 1 1 d . . . . .
Co2C Co 0.31065(4) 0.61533(3) 0.34802(2) 0.02830(12) Uani 1 1 d . . . . .
Co1C Co 0.15860(4) 0.65144(3) 0.13412(3) 0.02928(12) Uani 1 1 d . . . . .
Co1A Co 0.68158(4) 0.89292(3) 0.15125(3) 0.03034(12) Uani 1 1 d . . . . .
Co2B Co 0.30204(4) 0.60496(3) -0.15135(3) 0.02942(12) Uani 1 1 d . . . . .
Co2A Co 0.79080(4) 0.85653(3) 0.37056(3) 0.02943(12) Uani 1 1 d . . . . .
Co1B Co 0.26266(5) 0.64722(3) -0.36628(3) 0.03589(14) Uani 1 1 d . . . . .
Co2D Co 0.27303(4) 1.11250(3) 0.36191(3) 0.03462(13) Uani 1 1 d . . . . .
Co1D Co 0.22920(6) 1.15476(4) 0.14729(3) 0.04348(16) Uani 1 1 d . . . . .
F6D F 0.44543(17) 0.89515(16) 0.31181(12) 0.0500(7) Uani 1 1 d . . . . .
F6B F 0.38890(18) 0.39276(15) 0.32762(12) 0.0494(6) Uani 1 1 d . . . . .
F6C F -0.03889(17) 0.64224(14) 0.32675(12) 0.0474(6) Uani 1 1 d . . . . .
F1B F 0.00148(17) 0.39604(16) 0.13766(12) 0.0513(7) Uani 1 1 d . . . . .
F9D F 0.2329(2) 0.82246(15) 0.44390(12) 0.0525(7) Uani 1 1 d . . . . .
F1D F 0.02382(18) 0.87108(16) 0.15983(12) 0.0510(7) Uani 1 1 d . . . . .
F8D F 0.4200(2) 0.83074(16) 0.48436(11) 0.0533(7) Uani 1 1 d . . . . .
F10D F 0.15336(17) 0.85110(16) 0.33855(12) 0.0527(7) Uani 1 1 d . . . . .
F1C F -0.4685(2) 0.61303(18) 0.19419(14) 0.0613(8) Uani 1 1 d . . . . .
F9C F -0.2004(3) 0.55244(18) 0.47701(13) 0.0647(9) Uani 1 1 d . . . . .
F10A F 0.63823(18) 1.11325(17) 0.34397(12) 0.0542(7) Uani 1 1 d . . . . .
F7D F 0.52365(18) 0.86831(17) 0.41826(12) 0.0555(7) Uani 1 1 d . . . . .
F7C F 0.06405(18) 0.62060(17) 0.42970(13) 0.0576(8) Uani 1 1 d . . . . .
F2D F -0.0571(2) 0.88813(19) 0.05024(14) 0.0657(9) Uani 1 1 d . . . . .
F8C F -0.0149(2) 0.57502(16) 0.50547(12) 0.0615(8) Uani 1 1 d . . . . .
F3B F 0.0998(3) 0.43536(17) -0.02407(12) 0.0622(8) Uani 1 1 d . . . . .
F5B F 0.31686(18) 0.39970(18) 0.14433(13) 0.0583(8) Uani 1 1 d . . . . .
F10C F -0.30534(19) 0.57778(17) 0.37634(13) 0.0576(8) Uani 1 1 d . . . . .
F2B F -0.0366(2) 0.42030(18) 0.02797(13) 0.0601(8) Uani 1 1 d . . . . .
F5D F 0.3128(2) 0.92785(18) 0.13484(13) 0.0615(8) Uani 1 1 d . . . . .
F1A F 0.5611(2) 1.11893(17) 0.15882(14) 0.0601(8) Uani 1 1 d . . . . .
F8A F 0.8599(3) 1.07409(18) 0.50852(14) 0.0700(9) Uani 1 1 d . . . . .
F3D F 0.0450(3) 0.92731(19) -0.01690(13) 0.0739(10) Uani 1 1 d . . . . .
F9A F 0.6819(2) 1.08409(17) 0.45210(13) 0.0600(8) Uani 1 1 d . . . . .
F4B F 0.2773(2) 0.42638(18) 0.03527(14) 0.0637(9) Uani 1 1 d . . . . .
F4D F 0.2302(3) 0.94629(19) 0.02612(14) 0.0758(11) Uani 1 1 d . . . . .
F5C F -0.1820(2) 0.66012(19) 0.16100(14) 0.0708(10) Uani 1 1 d . . . . .
F10B F 0.0755(2) 0.35547(18) 0.31953(14) 0.0646(9) Uani 1 1 d . . . . .
F6A F 0.9514(2) 1.11700(17) 0.34556(17) 0.0635(8) Uani 1 1 d . . . . .
F7A F 0.9937(2) 1.09223(17) 0.45592(17) 0.0678(9) Uani 1 1 d . . . . .
O2C O 0.0335(3) 0.55384(19) 0.14425(18) 0.0577(9) Uani 1 1 d . . . . .
O4A O 0.6498(2) 0.94443(18) 0.37758(17) 0.0537(8) Uani 1 1 d . . . . .
F5A F 0.8729(3) 1.15635(19) 0.16532(17) 0.0731(10) Uani 1 1 d . . . . .
F7B F 0.4360(3) 0.37087(19) 0.43785(14) 0.0721(10) Uani 1 1 d . . . . .
F8B F 0.3054(4) 0.3398(2) 0.48973(15) 0.0909(15) Uani 1 1 d . . . . .
F4C F -0.2659(4) 0.6795(2) 0.05370(15) 0.0947(16) Uani 1 1 d . . . . .
F2A F 0.5119(3) 1.1415(2) 0.04867(16) 0.0821(12) Uani 1 1 d . . . . .
O4C O 0.1709(2) 0.69861(18) 0.37078(18) 0.0553(9) Uani 1 1 d . . . . .
F2C F -0.5521(3) 0.6276(2) 0.08421(18) 0.0920(15) Uani 1 1 d . . . . .
F3C F -0.4522(4) 0.6626(2) 0.01350(15) 0.1019(18) Uani 1 1 d . . . . .
F9B F 0.1241(3) 0.33182(19) 0.42933(16) 0.0811(12) Uani 1 1 d . . . . .
F3A F 0.6426(4) 1.1723(2) -0.00433(16) 0.0958(15) Uani 1 1 d . . . . .
O2B O 0.1078(3) 0.55867(19) -0.38156(19) 0.0633(10) Uani 1 1 d . . . . .
F4A F 0.8235(4) 1.1790(2) 0.05519(19) 0.0928(15) Uani 1 1 d . . . . .
O2D O 0.0805(3) 1.0608(2) 0.1292(2) 0.0725(12) Uani 1 1 d . . . . .
O2A O 0.5406(3) 0.7946(2) 0.1372(2) 0.0712(12) Uani 1 1 d . . . . .
O3B O 0.4389(3) 0.70680(18) -0.09049(18) 0.0595(10) Uani 1 1 d . . . . .
O3D O 0.4095(3) 1.2127(2) 0.42758(19) 0.0651(10) Uani 1 1 d . . . . .
C21B C 0.1607(3) 0.3980(2) 0.14628(17) 0.0348(8) Uani 1 1 d . . . . .
O1C O 0.2558(3) 0.5678(2) 0.0653(2) 0.0699(11) Uani 1 1 d . . . . .
O4B O 0.1500(3) 0.6859(2) -0.1552(2) 0.0696(12) Uani 1 1 d . . . . .
C27D C 0.2958(3) 0.8748(2) 0.32007(15) 0.0323(8) Uani 1 1 d . . . . .
O3A O 0.9370(3) 0.95448(19) 0.4184(2) 0.0673(11) Uani 1 1 d . . . . .
C16B C 0.2214(2) 0.52329(19) -0.19585(16) 0.0316(8) Uani 1 1 d . . . . .
O4D O 0.1222(3) 1.1938(2) 0.3582(3) 0.0767(14) Uani 1 1 d . . . . .
C27C C -0.1772(3) 0.6111(2) 0.34672(16) 0.0343(8) Uani 1 1 d . . . . .
C16C C 0.2220(3) 0.53482(19) 0.32130(17) 0.0319(8) Uani 1 1 d . . . . .
O1B O 0.3809(3) 0.5564(2) -0.4078(2) 0.0669(11) Uani 1 1 d . . . . .
C32D C 0.2459(3) 0.8569(2) 0.35697(18) 0.0355(8) Uani 1 1 d . . . . .
C15C C 0.2802(3) 0.5345(2) 0.37846(17) 0.0339(8) Uani 1 1 d . . . . .
O3C O 0.4575(3) 0.7132(2) 0.3827(3) 0.0785(14) Uani 1 1 d . . . . .
C21D C 0.1719(3) 0.8993(2) 0.15263(17) 0.0350(8) Uani 1 1 d . . . . .
O1A O 0.8075(3) 0.8112(2) 0.1063(2) 0.0701(12) Uani 1 1 d . . . . .
C27A C 0.7936(3) 1.1159(2) 0.34001(18) 0.0383(9) Uani 1 1 d . . . . .
C13B C 0.3954(3) 0.5363(2) -0.15416(17) 0.0333(8) Uani 1 1 d . . . . .
C6C C 0.0740(3) 0.7251(2) 0.11804(18) 0.0354(8) Uani 1 1 d . . . . .
C16A C 0.7070(3) 0.7743(2) 0.33058(18) 0.0343(8) Uani 1 1 d . . . . .
C22D C 0.0784(3) 0.8898(2) 0.12817(18) 0.0386(9) Uani 1 1 d . . . . .
C20B C 0.1223(3) 0.5163(2) -0.23036(19) 0.0416(9) Uani 1 1 d . . . . .
H20J H 0.116501 0.529882 -0.267173 0.062 Uiso 1 1 calc R U . . .
H20K H 0.086771 0.541280 -0.208018 0.062 Uiso 1 1 calc R U . . .
H20L H 0.100242 0.473140 -0.237901 0.062 Uiso 1 1 calc R U . . .
C15A C 0.7445(3) 0.7733(2) 0.39109(19) 0.0373(8) Uani 1 1 d . . . . .
C20A C 0.6057(3) 0.7678(2) 0.3006(2) 0.0447(10) Uani 1 1 d . . . . .
H20G H 0.595164 0.781933 0.263710 0.067 Uiso 1 1 calc R U . . .
H20H H 0.573732 0.792704 0.325528 0.067 Uiso 1 1 calc R U . . .
H20I H 0.583826 0.724747 0.293581 0.067 Uiso 1 1 calc R U . . .
C13C C 0.3936(3) 0.5441(2) 0.32624(17) 0.0346(8) Uani 1 1 d . . . . .
C7A C 0.6868(3) 0.9719(2) 0.11272(18) 0.0376(9) Uani 1 1 d . . . . .
C15B C 0.2509(3) 0.5210(2) -0.13452(16) 0.0320(8) Uani 1 1 d . . . . .
C5A C 0.6125(3) 0.9648(2) 0.18847(19) 0.0403(9) Uani 1 1 d . . . . .
C21A C 0.7195(4) 1.1374(2) 0.1674(2) 0.0466(10) Uani 1 1 d . . . . .
C27B C 0.2304(3) 0.3747(2) 0.31866(18) 0.0384(9) Uani 1 1 d . . . . .
C28B C 0.3205(3) 0.3782(2) 0.35153(19) 0.0427(9) Uani 1 1 d . . . . .
C32C C -0.2132(3) 0.5894(2) 0.38762(19) 0.0395(9) Uani 1 1 d . . . . .
C14B C 0.3478(3) 0.5280(2) -0.11147(17) 0.0339(8) Uani 1 1 d . . . . .
C13D C 0.3666(3) 1.0436(2) 0.36209(18) 0.0373(8) Uani 1 1 d . . . . .
C8B C 0.3582(3) 0.7233(2) -0.34723(19) 0.0384(9) Uani 1 1 d . . . . .
C14A C 0.8419(3) 0.7797(2) 0.40881(19) 0.0377(9) Uani 1 1 d . . . . .
C21C C -0.3216(3) 0.6363(2) 0.18302(18) 0.0392(9) Uani 1 1 d . . . . .
C8A C 0.7647(3) 0.9736(2) 0.16130(19) 0.0366(8) Uani 1 1 d . . . . .
C26D C 0.2199(3) 0.9178(2) 0.11578(19) 0.0407(9) Uani 1 1 d . . . . .
C2C C 0.0823(3) 0.5919(2) 0.13974(18) 0.0371(9) Uani 1 1 d . . . . .
C23D C 0.0349(3) 0.8984(2) 0.0721(2) 0.0462(10) Uani 1 1 d . . . . .
C30C C -0.0673(3) 0.5873(2) 0.45484(19) 0.0432(10) Uani 1 1 d . . . . .
C14C C 0.3753(3) 0.5399(2) 0.38150(17) 0.0359(8) Uani 1 1 d . . . . .
O1D O 0.3511(4) 1.0673(2) 0.1058(2) 0.0812(14) Uani 1 1 d . . . . .
C28D C 0.3896(3) 0.8783(2) 0.34338(17) 0.0353(8) Uani 1 1 d . . . . .
C24B C 0.1198(4) 0.4234(2) 0.03089(19) 0.0441(10) Uani 1 1 d . . . . .
C5C C 0.0999(3) 0.7234(2) 0.17987(18) 0.0371(8) Uani 1 1 d . . . . .
C14D C 0.3117(4) 1.0342(2) 0.4010(2) 0.0452(10) Uani 1 1 d . . . . .
C5B C 0.1940(3) 0.7235(2) -0.3372(2) 0.0411(9) Uani 1 1 d . . . . .
C22B C 0.0729(3) 0.4032(2) 0.11405(18) 0.0364(8) Uani 1 1 d . . . . .
C16D C 0.1935(3) 1.0311(2) 0.3128(2) 0.0416(9) Uani 1 1 d . . . . .
C28C C -0.0825(3) 0.6211(2) 0.36316(17) 0.0358(8) Uani 1 1 d . . . . .
C7B C 0.2916(4) 0.7250(2) -0.4012(2) 0.0483(11) Uani 1 1 d . . . . .
C13A C 0.8823(3) 0.7880(2) 0.36274(19) 0.0363(8) Uani 1 1 d . . . . .
C25D C 0.1800(4) 0.9277(3) 0.0597(2) 0.0496(11) Uani 1 1 d . . . . .
C20C C 0.1193(3) 0.5291(2) 0.3059(2) 0.0429(10) Uani 1 1 d . . . . .
H20A H 0.095103 0.540770 0.268293 0.064 Uiso 1 1 calc R U . . .
H20B H 0.098423 0.556330 0.335581 0.064 Uiso 1 1 calc R U . . .
H20C H 0.098663 0.486676 0.304113 0.064 Uiso 1 1 calc R U . . .
C2B C 0.1685(3) 0.5925(2) -0.3765(2) 0.0456(10) Uani 1 1 d . . . . .
C8C C 0.2366(3) 0.7320(2) 0.1358(2) 0.0392(9) Uani 1 1 d . . . . .
C32B C 0.1665(4) 0.3594(2) 0.3474(2) 0.0458(10) Uani 1 1 d . . . . .
C31C C -0.1611(3) 0.5765(2) 0.44026(18) 0.0434(10) Uani 1 1 d . . . . .
C32A C 0.7282(3) 1.1077(2) 0.36975(19) 0.0397(9) Uani 1 1 d . . . . .
C23B C 0.0507(3) 0.4157(2) 0.05747(19) 0.0417(9) Uani 1 1 d . . . . .
C4C C 0.2254(3) 0.6662(2) 0.36217(18) 0.0382(9) Uani 1 1 d . . . . .
C29C C -0.0279(3) 0.6103(2) 0.41609(19) 0.0415(10) Uani 1 1 d . . . . .
C31D C 0.2846(3) 0.8420(2) 0.41128(17) 0.0370(8) Uani 1 1 d . . . . .
C29D C 0.4316(3) 0.8642(2) 0.39790(18) 0.0383(9) Uani 1 1 d . . . . .
C24D C 0.0858(4) 0.9180(3) 0.0374(2) 0.0522(12) Uani 1 1 d . . . . .
C26B C 0.2273(3) 0.4054(2) 0.11689(19) 0.0396(9) Uani 1 1 d . . . . .
C3B C 0.3854(3) 0.6668(2) -0.11404(18) 0.0399(9) Uani 1 1 d . . . . .
C17B C 0.4981(3) 0.5457(3) -0.1407(2) 0.0476(11) Uani 1 1 d . . . . .
H17J H 0.524638 0.506239 -0.138241 0.071 Uiso 1 1 calc R U . . .
H17K H 0.520946 0.574166 -0.103782 0.071 Uiso 1 1 calc R U . . .
H17L H 0.514107 0.562663 -0.171576 0.071 Uiso 1 1 calc R U . . .
C6B C 0.2008(4) 0.7253(2) -0.3951(2) 0.0483(11) Uani 1 1 d . . . . .
C22A C 0.6285(4) 1.1337(2) 0.1345(2) 0.0500(11) Uani 1 1 d . . . . .
C7C C 0.1502(3) 0.7306(2) 0.09422(19) 0.0396(9) Uani 1 1 d . . . . .
C30D C 0.3790(3) 0.8458(2) 0.43186(18) 0.0396(9) Uani 1 1 d . . . . .
C6A C 0.6020(3) 0.9673(2) 0.12763(18) 0.0363(8) Uani 1 1 d . . . . .
C1C C 0.2181(3) 0.6007(2) 0.0927(2) 0.0433(10) Uani 1 1 d . . . . .
C15D C 0.2164(3) 1.0276(2) 0.3732(2) 0.0439(10) Uani 1 1 d . . . . .
C26C C -0.2753(4) 0.6529(3) 0.1443(2) 0.0494(11) Uani 1 1 d . . . . .
C4A C 0.7035(3) 0.9090(2) 0.37508(17) 0.0375(9) Uani 1 1 d . . . . .
C2A C 0.5969(3) 0.8332(2) 0.1430(2) 0.0448(10) Uani 1 1 d . . . . .
C5D C 0.1592(3) 1.2295(2) 0.1800(2) 0.0496(12) Uani 1 1 d . . . . .
C10C C -0.0239(3) 0.7218(3) 0.0823(2) 0.0464(10) Uani 1 1 d . . . . .
H10A H -0.029107 0.699762 0.042867 0.070 Uiso 1 1 calc R U . . .
H10B H -0.043231 0.763426 0.081116 0.070 Uiso 1 1 calc R U . . .
H10C H -0.062077 0.700158 0.100127 0.070 Uiso 1 1 calc R U . . .
C11C C 0.1402(4) 0.7348(3) 0.0308(2) 0.0504(11) Uani 1 1 d . . . . .
H11A H 0.194239 0.721063 0.019594 0.076 Uiso 1 1 calc R U . . .
H11B H 0.132034 0.777324 0.025981 0.076 Uiso 1 1 calc R U . . .
H11C H 0.087788 0.708594 0.006312 0.076 Uiso 1 1 calc R U . . .
C9B C 0.1066(3) 0.7243(3) -0.3182(3) 0.0588(14) Uani 1 1 d . . . . .
H9BA H 0.115337 0.706509 -0.283344 0.088 Uiso 1 1 calc R U . . .
H9BB H 0.058683 0.700238 -0.349277 0.088 Uiso 1 1 calc R U . . .
H9BC H 0.090039 0.766671 -0.309999 0.088 Uiso 1 1 calc R U . . .
C3C C 0.3993(3) 0.6747(2) 0.3684(2) 0.0461(10) Uani 1 1 d . . . . .
C28A C 0.8822(3) 1.1100(2) 0.3710(2) 0.0455(10) Uani 1 1 d . . . . .
C31A C 0.7489(3) 1.0935(2) 0.4256(2) 0.0461(10) Uani 1 1 d . . . . .
C17C C 0.4882(3) 0.5506(3) 0.3179(2) 0.0511(12) Uani 1 1 d . . . . .
H17A H 0.513971 0.510584 0.315259 0.077 Uiso 1 1 calc R U . . .
H17B H 0.526240 0.579481 0.350798 0.077 Uiso 1 1 calc R U . . .
H17C H 0.484978 0.566049 0.282143 0.077 Uiso 1 1 calc R U . . .
C19C C 0.2440(3) 0.5283(2) 0.4305(2) 0.0466(10) Uani 1 1 d . . . . .
H19A H 0.279940 0.556113 0.465060 0.070 Uiso 1 1 calc R U . . .
H19B H 0.247753 0.486007 0.436792 0.070 Uiso 1 1 calc R U . . .
H19C H 0.181280 0.538924 0.422844 0.070 Uiso 1 1 calc R U . . .
C30A C 0.8384(4) 1.0883(3) 0.4544(2) 0.0511(11) Uani 1 1 d . . . . .
C3A C 0.8791(3) 0.9164(2) 0.3999(2) 0.0435(10) Uani 1 1 d . . . . .
C1A C 0.7573(3) 0.8429(2) 0.1239(2) 0.0444(10) Uani 1 1 d . . . . .
C3D C 0.3560(3) 1.1735(2) 0.40190(19) 0.0434(10) Uani 1 1 d . . . . .
C2D C 0.1388(4) 1.0976(2) 0.1368(2) 0.0527(12) Uani 1 1 d . . . . .
C22C C -0.4158(3) 0.6291(2) 0.1603(2) 0.0444(10) Uani 1 1 d . . . . .
C20D C 0.0972(3) 1.0248(3) 0.2735(3) 0.0575(13) Uani 1 1 d . . . . .
H20D H 0.073718 0.981913 0.265446 0.086 Uiso 1 1 calc R U . . .
H20E H 0.097395 1.037652 0.237098 0.086 Uiso 1 1 calc R U . . .
H20F H 0.059008 1.050695 0.292941 0.086 Uiso 1 1 calc R U . . .
C25B C 0.2094(3) 0.4183(2) 0.0612(2) 0.0455(11) Uani 1 1 d . . . . .
C4B C 0.2098(3) 0.6540(2) -0.1535(2) 0.0439(10) Uani 1 1 d . . . . .
C8D C 0.3196(4) 1.2330(2) 0.1616(2) 0.0496(11) Uani 1 1 d . . . . .
C17A C 0.9843(3) 0.7974(3) 0.3710(3) 0.0529(12) Uani 1 1 d . . . . .
H17G H 1.011627 0.758183 0.373093 0.079 Uiso 1 1 calc R U . . .
H17H H 1.010561 0.826758 0.406942 0.079 Uiso 1 1 calc R U . . .
H17I H 0.995435 0.813375 0.338255 0.079 Uiso 1 1 calc R U . . .
C18C C 0.4493(3) 0.5403(3) 0.4372(2) 0.0508(11) Uani 1 1 d . . . . .
H18A H 0.503440 0.563129 0.435909 0.076 Uiso 1 1 calc R U . . .
H18B H 0.463037 0.498037 0.440814 0.076 Uiso 1 1 calc R U . . .
H18C H 0.428790 0.559887 0.470587 0.076 Uiso 1 1 calc R U . . .
C12B C 0.4602(4) 0.7232(3) -0.3410(3) 0.0614(14) Uani 1 1 d . . . . .
H12J H 0.485718 0.765475 -0.333667 0.092 Uiso 1 1 calc R U . . .
H12K H 0.471087 0.700504 -0.376723 0.092 Uiso 1 1 calc R U . . .
H12L H 0.488697 0.703482 -0.308588 0.092 Uiso 1 1 calc R U . . .
C17D C 0.4691(3) 1.0524(3) 0.3806(2) 0.0546(12) Uani 1 1 d . . . . .
H17D H 0.490102 1.070713 0.352143 0.082 Uiso 1 1 calc R U . . .
H17E H 0.494544 1.012609 0.383029 0.082 Uiso 1 1 calc R U . . .
H17F H 0.488469 1.079623 0.418545 0.082 Uiso 1 1 calc R U . . .
C18A C 0.8967(4) 0.7760(3) 0.4701(2) 0.0525(12) Uani 1 1 d . . . . .
H18G H 0.959319 0.790176 0.475369 0.079 Uiso 1 1 calc R U . . .
H18H H 0.894154 0.733439 0.475686 0.079 Uiso 1 1 calc R U . . .
H18I H 0.871759 0.801945 0.498489 0.079 Uiso 1 1 calc R U . . .
C19B C 0.1862(3) 0.5105(2) -0.09838(19) 0.0444(10) Uani 1 1 d . . . . .
H19J H 0.213579 0.528651 -0.057696 0.067 Uiso 1 1 calc R U . . .
H19K H 0.173389 0.466364 -0.102107 0.067 Uiso 1 1 calc R U . . .
H19L H 0.130134 0.529683 -0.112205 0.067 Uiso 1 1 calc R U . . .
C1B C 0.3348(4) 0.5916(2) -0.3912(2) 0.0478(11) Uani 1 1 d . . . . .
C18B C 0.3946(3) 0.5265(2) -0.04800(19) 0.0455(10) Uani 1 1 d . . . . .
H18J H 0.457301 0.542378 -0.039064 0.068 Uiso 1 1 calc R U . . .
H18K H 0.392707 0.484133 -0.041767 0.068 Uiso 1 1 calc R U . . .
H18L H 0.363792 0.551860 -0.022711 0.068 Uiso 1 1 calc R U . . .
C29B C 0.3469(4) 0.3670(3) 0.4082(2) 0.0534(12) Uani 1 1 d . . . . .
C7D C 0.2464(6) 1.2336(3) 0.1104(2) 0.0667(18) Uani 1 1 d . . . . .
C29A C 0.9061(3) 1.0972(2) 0.4271(2) 0.0493(11) Uani 1 1 d . . . . .
C11A C 0.6931(4) 0.9761(3) 0.0511(2) 0.0529(12) Uani 1 1 d . . . . .
H11G H 0.748329 0.958608 0.044818 0.079 Uiso 1 1 calc R U . . .
H11H H 0.693815 1.019158 0.046992 0.079 Uiso 1 1 calc R U . . .
H11I H 0.641059 0.953208 0.022603 0.079 Uiso 1 1 calc R U . . .
C26A C 0.7820(4) 1.1519(3) 0.1377(2) 0.0532(12) Uani 1 1 d . . . . .
C9A C 0.5333(4) 0.9602(3) 0.2149(2) 0.0569(13) Uani 1 1 d . . . . .
H9AA H 0.554561 0.949380 0.253146 0.085 Uiso 1 1 calc R U . . .
H9AB H 0.488476 0.928511 0.189763 0.085 Uiso 1 1 calc R U . . .
H9AC H 0.506144 0.999711 0.218662 0.085 Uiso 1 1 calc R U . . .
C30B C 0.2807(5) 0.3504(3) 0.4342(2) 0.0606(15) Uani 1 1 d . . . . .
C6D C 0.1581(5) 1.2310(3) 0.1208(3) 0.0659(18) Uani 1 1 d . . . . .
C24C C -0.4095(5) 0.6543(3) 0.0680(2) 0.0644(17) Uani 1 1 d . . . . .
C23A C 0.6020(5) 1.1451(3) 0.0776(2) 0.0589(14) Uani 1 1 d . . . . .
C10A C 0.5106(3) 0.9654(3) 0.0841(2) 0.0508(11) Uani 1 1 d . . . . .
H10G H 0.514290 0.944370 0.045846 0.076 Uiso 1 1 calc R U . . .
H10H H 0.493377 1.007333 0.082058 0.076 Uiso 1 1 calc R U . . .
H10I H 0.465555 0.943289 0.096354 0.076 Uiso 1 1 calc R U . . .
C12C C 0.3268(3) 0.7391(3) 0.1217(3) 0.0592(14) Uani 1 1 d . . . . .
H12A H 0.336920 0.781239 0.116653 0.089 Uiso 1 1 calc R U . . .
H12B H 0.326294 0.710579 0.085889 0.089 Uiso 1 1 calc R U . . .
H12C H 0.375106 0.730077 0.153425 0.089 Uiso 1 1 calc R U . . .
C4D C 0.1804(3) 1.1617(2) 0.3588(2) 0.0507(11) Uani 1 1 d . . . . .
C25A C 0.7584(5) 1.1638(3) 0.0812(3) 0.0658(17) Uani 1 1 d . . . . .
C12A C 0.8620(3) 0.9800(3) 0.1574(3) 0.0574(13) Uani 1 1 d . . . . .
H12G H 0.879139 1.023183 0.159636 0.086 Uiso 1 1 calc R U . . .
H12H H 0.867127 0.955957 0.120635 0.086 Uiso 1 1 calc R U . . .
H12I H 0.901911 0.964796 0.189543 0.086 Uiso 1 1 calc R U . . .
C19A C 0.6871(4) 0.7637(3) 0.4320(2) 0.0531(12) Uani 1 1 d . . . . .
H19G H 0.719879 0.781524 0.471871 0.080 Uiso 1 1 calc R U . . .
H19H H 0.673899 0.719681 0.428802 0.080 Uiso 1 1 calc R U . . .
H19I H 0.630761 0.783653 0.421506 0.080 Uiso 1 1 calc R U . . .
C9C C 0.0328(4) 0.7191(3) 0.2156(2) 0.0584(14) Uani 1 1 d . . . . .
H9CA H 0.063589 0.708233 0.252662 0.088 Uiso 1 1 calc R U . . .
H9CB H -0.015052 0.687462 0.194494 0.088 Uiso 1 1 calc R U . . .
H9CC H 0.006698 0.758651 0.222685 0.088 Uiso 1 1 calc R U . . .
C24A C 0.6679(6) 1.1610(3) 0.0509(2) 0.0711(19) Uani 1 1 d . . . . .
C23C C -0.4599(4) 0.6368(3) 0.1037(2) 0.0588(14) Uani 1 1 d . . . . .
C12D C 0.4196(5) 1.2348(3) 0.1636(3) 0.0737(18) Uani 1 1 d . . . . .
H12D H 0.452867 1.217511 0.196446 0.110 Uiso 1 1 calc R U . . .
H12E H 0.442246 1.277398 0.167904 0.110 Uiso 1 1 calc R U . . .
H12F H 0.427801 1.210795 0.127586 0.110 Uiso 1 1 calc R U . . .
C9D C 0.0759(4) 1.2278(3) 0.2026(3) 0.0672(17) Uani 1 1 d . . . . .
H9DA H 0.053176 1.268827 0.207239 0.101 Uiso 1 1 calc R U . . .
H9DB H 0.091419 1.214776 0.240123 0.101 Uiso 1 1 calc R U . . .
H9DC H 0.029477 1.198868 0.175102 0.101 Uiso 1 1 calc R U . . .
C25C C -0.3161(5) 0.6620(3) 0.0884(2) 0.0604(15) Uani 1 1 d . . . . .
C1D C 0.3038(4) 1.1011(3) 0.1221(2) 0.0560(12) Uani 1 1 d . . . . .
C31B C 0.1896(5) 0.3470(3) 0.4041(2) 0.0573(14) Uani 1 1 d . . . . .
C19D C 0.1430(5) 1.0174(3) 0.4039(3) 0.0686(16) Uani 1 1 d . . . . .
H19D H 0.090932 1.040058 0.389190 0.103 Uiso 1 1 calc R U . . .
H19E H 0.166620 1.032122 0.445651 0.103 Uiso 1 1 calc R U . . .
H19F H 0.124823 0.973595 0.396443 0.103 Uiso 1 1 calc R U . . .
C18D C 0.3516(5) 1.0304(3) 0.4649(2) 0.0685(17) Uani 1 1 d . . . . .
H18D H 0.314848 1.052177 0.488396 0.103 Uiso 1 1 calc R U . . .
H18E H 0.413059 1.049387 0.477959 0.103 Uiso 1 1 calc R U . . .
H18F H 0.352488 0.987384 0.469068 0.103 Uiso 1 1 calc R U . . .
C10B C 0.1185(5) 0.7282(3) -0.4454(3) 0.075(2) Uani 1 1 d . . . . .
H10J H 0.128455 0.705735 -0.481479 0.112 Uiso 1 1 calc R U . . .
H10K H 0.109083 0.771057 -0.448596 0.112 Uiso 1 1 calc R U . . .
H10L H 0.065286 0.709593 -0.438246 0.112 Uiso 1 1 calc R U . . .
C11B C 0.3170(6) 0.7278(3) -0.4575(3) 0.077(2) Uani 1 1 d . . . . .
H11J H 0.372482 0.707182 -0.457617 0.115 Uiso 1 1 calc R U . . .
H11K H 0.326151 0.770775 -0.460501 0.115 Uiso 1 1 calc R U . . .
H11L H 0.268546 0.707407 -0.490486 0.115 Uiso 1 1 calc R U . . .
C10D C 0.0694(6) 1.2311(3) 0.0739(3) 0.105(4) Uani 1 1 d . . . . .
H10D H 0.023936 1.203163 0.079618 0.158 Uiso 1 1 calc R U . . .
H10E H 0.079382 1.217481 0.035617 0.158 Uiso 1 1 calc R U . . .
H10F H 0.048607 1.272634 0.076835 0.158 Uiso 1 1 calc R U . . .
C11D C 0.2636(8) 1.2374(4) 0.0514(3) 0.108(4) Uani 1 1 d . . . . .
H11D H 0.215853 1.213168 0.020322 0.163 Uiso 1 1 calc R U . . .
H11E H 0.321704 1.221275 0.049752 0.163 Uiso 1 1 calc R U . . .
H11F H 0.264082 1.280274 0.046525 0.163 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au2D As2D 3.1069(5) . ?
Au2D As1C 3.1132(5) . ?
Au2D C27D 2.043(3) . ?
Au2D C21D 2.046(4) . ?
Au2B C21B 2.052(4) . ?
Au2B C27B 2.050(4) . ?
Au1B As2B 2.5201(5) . ?
Au1B As1B 2.5192(5) . ?
Au1B Co2B 2.6656(6) . ?
Au1B Co1B 2.6616(6) . ?
Au04 C27C 2.053(4) . ?
Au04 C21C 2.044(4) . ?
Au1C As2C 2.5187(5) . ?
Au1C As1C 2.5316(5) . ?
Au1C Co2C 2.6588(6) . ?
Au1C Co1C 2.6432(6) . ?
Au1D As2D 2.5185(5) . ?
Au1D As1D 2.5154(5) . ?
Au1D Co2D 2.6788(7) . ?
Au1D Co1D 2.6698(7) . ?
Au1A As2A 2.5206(5) . ?
Au1A As1A 2.5213(5) . ?
Au1A Co1A 2.6730(6) . ?
Au1A Co2A 2.6794(6) . ?
Au2A As1A 3.0746(5) . ?
Au2A C27A 2.062(4) . ?
Au2A C21A 2.033(5) . ?
As2B Co2B 2.5235(8) . ?
As2B C16B 1.914(4) . ?
As2B C13B 1.916(4) . ?
As2C Co2C 2.5224(7) . ?
As2C C16C 1.924(4) . ?
As2C C13C 1.915(4) . ?
As1B Co1B 2.5160(8) . ?
As1B C8B 1.909(4) . ?
As1B C5B 1.920(4) . ?
As2D Co2D 2.5236(8) . ?
As2D C13D 1.920(4) . ?
As2D C16D 1.920(4) . ?
As2A Co2A 2.5205(8) . ?
As2A C16A 1.918(4) . ?
As2A C13A 1.921(4) . ?
As1D Co1D 2.5092(8) . ?
As1D C5D 1.920(4) . ?
As1D C8D 1.916(5) . ?
As1A Co1A 2.5087(8) . ?
As1A C5A 1.910(4) . ?
As1A C8A 1.913(4) . ?
As1C Co1C 2.5112(8) . ?
As1C C5C 1.915(4) . ?
As1C C8C 1.918(5) . ?
Co2C C16C 2.086(4) . ?
Co2C C15C 2.104(4) . ?
Co2C C13C 2.089(4) . ?
Co2C C14C 2.103(4) . ?
Co2C C4C 1.774(5) . ?
Co2C C3C 1.755(5) . ?
Co1C C6C 2.097(4) . ?
Co1C C2C 1.764(4) . ?
Co1C C5C 2.091(4) . ?
Co1C C8C 2.084(4) . ?
Co1C C7C 2.103(4) . ?
Co1C C1C 1.761(5) . ?
Co1A C7A 2.098(4) . ?
Co1A C5A 2.090(5) . ?
Co1A C8A 2.081(4) . ?
Co1A C6A 2.107(4) . ?
Co1A C2A 1.757(5) . ?
Co1A C1A 1.761(5) . ?
Co2B C16B 2.088(4) . ?
Co2B C13B 2.079(4) . ?
Co2B C15B 2.112(4) . ?
Co2B C14B 2.114(4) . ?
Co2B C3B 1.768(4) . ?
Co2B C4B 1.767(5) . ?
Co2A C16A 2.098(4) . ?
Co2A C15A 2.111(4) . ?
Co2A C14A 2.112(4) . ?
Co2A C13A 2.070(4) . ?
Co2A C4A 1.773(4) . ?
Co2A C3A 1.762(5) . ?
Co1B C8B 2.083(5) . ?
Co1B C5B 2.082(5) . ?
Co1B C7B 2.100(5) . ?
Co1B C2B 1.777(5) . ?
Co1B C6B 2.095(5) . ?
Co1B C1B 1.769(5) . ?
Co2D C13D 2.080(4) . ?
Co2D C14D 2.108(5) . ?
Co2D C16D 2.101(5) . ?
Co2D C15D 2.111(4) . ?
Co2D C3D 1.766(5) . ?
Co2D C4D 1.775(5) . ?
Co1D C5D 2.099(5) . ?
Co1D C2D 1.770(6) . ?
Co1D C8D 2.085(6) . ?
Co1D C7D 2.105(6) . ?
Co1D C6D 2.098(5) . ?
Co1D C1D 1.772(6) . ?
F6D C28D 1.351(5) . ?
F6B C28B 1.359(6) . ?
F6C C28C 1.351(5) . ?
F1B C22B 1.358(5) . ?
F9D C31D 1.347(5) . ?
F1D C22D 1.354(5) . ?
F8D C30D 1.349(5) . ?
F10D C32D 1.352(5) . ?
F1C C22C 1.352(6) . ?
F9C C31C 1.348(5) . ?
F10A C32A 1.360(5) . ?
F7D C29D 1.347(5) . ?
F7C C29C 1.349(5) . ?
F2D C23D 1.354(6) . ?
F8C C30C 1.339(5) . ?
F3B C24B 1.342(5) . ?
F5B C26B 1.365(5) . ?
F10C C32C 1.359(5) . ?
F2B C23B 1.343(5) . ?
F5D C26D 1.362(5) . ?
F1A C22A 1.356(6) . ?
F8A C30A 1.341(6) . ?
F3D C24D 1.339(5) . ?
F9A C31A 1.353(6) . ?
F4B C25B 1.350(5) . ?
F4D C25D 1.340(6) . ?
F5C C26C 1.363(7) . ?
F10B C32B 1.361(6) . ?
F6A C28A 1.355(6) . ?
F7A C29A 1.344(6) . ?
O2C C2C 1.137(6) . ?
O4A C4A 1.135(6) . ?
F5A C26A 1.357(7) . ?
F7B C29B 1.347(7) . ?
F8B C30B 1.345(6) . ?
F4C C25C 1.353(7) . ?
F2A C23A 1.355(8) . ?
O4C C4C 1.128(6) . ?
F2C C23C 1.350(7) . ?
F3C C24C 1.342(6) . ?
F9B C31B 1.347(6) . ?
F3A C24A 1.344(6) . ?
O2B C2B 1.134(7) . ?
F4A C25A 1.356(7) . ?
O2D C2D 1.135(7) . ?
O2A C2A 1.149(6) . ?
O3B C3B 1.138(6) . ?
O3D C3D 1.137(6) . ?
C21B C22B 1.371(6) . ?
C21B C26B 1.387(5) . ?
O1C C1C 1.143(6) . ?
O4B C4B 1.147(6) . ?
C27D C32D 1.395(5) . ?
C27D C28D 1.381(6) . ?
O3A C3A 1.136(6) . ?
C16B C20B 1.505(5) . ?
C16B C15B 1.426(5) . ?
O4D C4D 1.131(7) . ?
C27C C32C 1.378(6) . ?
C27C C28C 1.386(6) . ?
C16C C15C 1.423(5) . ?
C16C C20C 1.498(5) . ?
O1B C1B 1.133(7) . ?
C32D C31D 1.377(6) . ?
C15C C14C 1.423(6) . ?
C15C C19C 1.504(5) . ?
O3C C3C 1.145(6) . ?
C21D C22D 1.381(6) . ?
C21D C26D 1.379(6) . ?
O1A C1A 1.142(6) . ?
C27A C32A 1.381(6) . ?
C27A C28A 1.376(7) . ?
C13B C14B 1.422(5) . ?
C13B C17B 1.505(5) . ?
C6C C5C 1.433(6) . ?
C6C C7C 1.420(6) . ?
C6C C10C 1.502(6) . ?
C16A C15A 1.414(6) . ?
C16A C20A 1.508(5) . ?
C22D C23D 1.379(6) . ?
C20B H20J 0.9600 . ?
C20B H20K 0.9600 . ?
C20B H20L 0.9600 . ?
C15A C14A 1.421(6) . ?
C15A C19A 1.499(6) . ?
C20A H20G 0.9600 . ?
C20A H20H 0.9600 . ?
C20A H20I 0.9600 . ?
C13C C14C 1.432(5) . ?
C13C C17C 1.502(5) . ?
C7A C8A 1.421(6) . ?
C7A C6A 1.422(6) . ?
C7A C11A 1.514(5) . ?
C15B C14B 1.422(5) . ?
C15B C19B 1.499(5) . ?
C5A C6A 1.430(6) . ?
C5A C9A 1.498(6) . ?
C21A C22A 1.393(8) . ?
C21A C26A 1.381(7) . ?
C27B C28B 1.381(7) . ?
C27B C32B 1.385(6) . ?
C28B C29B 1.375(6) . ?
C32C C31C 1.381(6) . ?
C14B C18B 1.506(5) . ?
C13D C14D 1.431(6) . ?
C13D C17D 1.499(6) . ?
C8B C7B 1.424(7) . ?
C8B C12B 1.513(6) . ?
C14A C13A 1.422(6) . ?
C14A C18A 1.503(6) . ?
C21C C26C 1.384(7) . ?
C21C C22C 1.384(6) . ?
C8A C12A 1.503(6) . ?
C26D C25D 1.378(6) . ?
C23D C24D 1.377(8) . ?
C30C C31C 1.375(7) . ?
C30C C29C 1.377(7) . ?
C14C C18C 1.502(5) . ?
O1D C1D 1.125(7) . ?
C28D C29D 1.385(6) . ?
C24B C23B 1.375(7) . ?
C24B C25B 1.381(7) . ?
C5C C9C 1.494(6) . ?
C14D C15D 1.416(7) . ?
C14D C18D 1.507(6) . ?
C5B C6B 1.417(7) . ?
C5B C9B 1.501(7) . ?
C22B C23B 1.382(6) . ?
C16D C15D 1.408(7) . ?
C16D C20D 1.507(6) . ?
C28C C29C 1.383(6) . ?
C7B C6B 1.417(8) . ?
C7B C11B 1.501(7) . ?
C13A C17A 1.509(5) . ?
C25D C24D 1.385(8) . ?
C20C H20A 0.9600 . ?
C20C H20B 0.9600 . ?
C20C H20C 0.9600 . ?
C8C C7C 1.420(6) . ?
C8C C12C 1.499(6) . ?
C32B C31B 1.387(7) . ?
C32A C31A 1.381(6) . ?
C31D C30D 1.381(6) . ?
C29D C30D 1.372(6) . ?
C26B C25B 1.367(7) . ?
C17B H17J 0.9600 . ?
C17B H17K 0.9600 . ?
C17B H17L 0.9600 . ?
C6B C10B 1.504(6) . ?
C22A C23A 1.382(7) . ?
C7C C11C 1.500(6) . ?
C6A C10A 1.497(6) . ?
C15D C19D 1.511(6) . ?
C26C C25C 1.369(7) . ?
C5D C6D 1.414(9) . ?
C5D C9D 1.495(9) . ?
C10C H10A 0.9600 . ?
C10C H10B 0.9600 . ?
C10C H10C 0.9600 . ?
C11C H11A 0.9600 . ?
C11C H11B 0.9600 . ?
C11C H11C 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C28A C29A 1.373(8) . ?
C31A C30A 1.370(8) . ?
C17C H17A 0.9600 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
C19C H19A 0.9600 . ?
C19C H19B 0.9600 . ?
C19C H19C 0.9600 . ?
C30A C29A 1.375(8) . ?
C22C C23C 1.388(7) . ?
C20D H20D 0.9600 . ?
C20D H20E 0.9600 . ?
C20D H20F 0.9600 . ?
C8D C7D 1.426(8) . ?
C8D C12D 1.502(9) . ?
C17A H17G 0.9600 . ?
C17A H17H 0.9600 . ?
C17A H17I 0.9600 . ?
C18C H18A 0.9600 . ?
C18C H18B 0.9600 . ?
C18C H18C 0.9600 . ?
C12B H12J 0.9600 . ?
C12B H12K 0.9600 . ?
C12B H12L 0.9600 . ?
C17D H17D 0.9600 . ?
C17D H17E 0.9600 . ?
C17D H17F 0.9600 . ?
C18A H18G 0.9600 . ?
C18A H18H 0.9600 . ?
C18A H18I 0.9600 . ?
C19B H19J 0.9600 . ?
C19B H19K 0.9600 . ?
C19B H19L 0.9600 . ?
C18B H18J 0.9600 . ?
C18B H18K 0.9600 . ?
C18B H18L 0.9600 . ?
C29B C30B 1.378(9) . ?
C7D C6D 1.422(11) . ?
C7D C11D 1.511(8) . ?
C11A H11G 0.9600 . ?
C11A H11H 0.9600 . ?
C11A H11I 0.9600 . ?
C26A C25A 1.375(8) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C30B C31B 1.374(10) . ?
C6D C10D 1.511(8) . ?
C24C C23C 1.372(10) . ?
C24C C25C 1.368(10) . ?
C23A C24A 1.380(10) . ?
C10A H10G 0.9600 . ?
C10A H10H 0.9600 . ?
C10A H10I 0.9600 . ?
C12C H12A 0.9600 . ?
C12C H12B 0.9600 . ?
C12C H12C 0.9600 . ?
C25A C24A 1.369(11) . ?
C12A H12G 0.9600 . ?
C12A H12H 0.9600 . ?
C12A H12I 0.9600 . ?
C19A H19G 0.9600 . ?
C19A H19H 0.9600 . ?
C19A H19I 0.9600 . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C12D H12D 0.9600 . ?
C12D H12E 0.9600 . ?
C12D H12F 0.9600 . ?
C9D H9DA 0.9600 . ?
C9D H9DB 0.9600 . ?
C9D H9DC 0.9600 . ?
C19D H19D 0.9600 . ?
C19D H19E 0.9600 . ?
C19D H19F 0.9600 . ?
C18D H18D 0.9600 . ?
C18D H18E 0.9600 . ?
C18D H18F 0.9600 . ?
C10B H10J 0.9600 . ?
C10B H10K 0.9600 . ?
C10B H10L 0.9600 . ?
C11B H11J 0.9600 . ?
C11B H11K 0.9600 . ?
C11B H11L 0.9600 . ?
C10D H10D 0.9600 . ?
C10D H10E 0.9600 . ?
C10D H10F 0.9600 . ?
C11D H11D 0.9600 . ?
C11D H11E 0.9600 . ?
C11D H11F 0.9600 . ?

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
As2D Au2D As1C 162.940(13) . . ?
C27D Au2D As2D 87.22(12) . . ?
C27D Au2D As1C 79.71(12) . . ?
C27D Au2D C21D 179.17(17) . . ?
C21D Au2D As2D 93.58(12) . . ?
C21D Au2D As1C 99.54(12) . . ?
C27B Au2B C21B 179.29(17) . . ?
As2B Au1B Co2B 58.157(17) . . ?
As2B Au1B Co1B 121.158(19) . . ?
As1B Au1B As2B 177.440(15) . . ?
As1B Au1B Co2B 123.509(19) . . ?
As1B Au1B Co1B 58.029(18) . . ?
Co1B Au1B Co2B 161.30(2) . . ?
C21C Au04 C27C 176.72(17) . . ?
As2C Au1C As1C 178.175(17) . . ?
As2C Au1C Co2C 58.235(17) . . ?
As2C Au1C Co1C 122.464(18) . . ?
As1C Au1C Co2C 120.696(19) . . ?
As1C Au1C Co1C 58.013(18) . . ?
Co1C Au1C Co2C 162.385(19) . . ?
As2D Au1D Co2D 58.000(18) . . ?
As2D Au1D Co1D 120.55(2) . . ?
As1D Au1D As2D 177.570(16) . . ?
As1D Au1D Co2D 124.290(19) . . ?
As1D Au1D Co1D 57.790(19) . . ?
Co1D Au1D Co2D 156.98(2) . . ?
As2A Au1A As1A 178.991(17) . . ?
As2A Au1A Co1A 123.331(19) . . ?
As2A Au1A Co2A 57.891(18) . . ?
As1A Au1A Co1A 57.670(18) . . ?
As1A Au1A Co2A 121.231(19) . . ?
Co1A Au1A Co2A 160.694(19) . . ?
C27A Au2A As1A 80.00(13) . . ?
C21A Au2A As1A 99.87(13) . . ?
C21A Au2A C27A 179.7(2) . . ?
Au1B As2B Co2B 63.812(18) . . ?
C16B As2B Au1B 96.88(13) . . ?
C16B As2B Co2B 54.04(12) . . ?
C16B As2B C13B 83.71(16) . . ?
C13B As2B Au1B 100.18(13) . . ?
C13B As2B Co2B 53.75(12) . . ?
Au1C As2C Co2C 63.664(18) . . ?
C16C As2C Au1C 95.82(12) . . ?
C16C As2C Co2C 53.95(12) . . ?
C13C As2C Au1C 100.96(13) . . ?
C13C As2C Co2C 54.10(13) . . ?
C13C As2C C16C 84.07(16) . . ?
Co1B As1B Au1B 63.823(19) . . ?
C8B As1B Au1B 101.34(13) . . ?
C8B As1B Co1B 54.09(14) . . ?
C8B As1B C5B 83.7(2) . . ?
C5B As1B Au1B 96.11(14) . . ?
C5B As1B Co1B 53.99(14) . . ?
Au1D As2D Au2D 146.656(17) . . ?
Au1D As2D Co2D 64.18(2) . . ?
Co2D As2D Au2D 134.51(2) . . ?
C13D As2D Au2D 110.69(13) . . ?
C13D As2D Au1D 102.32(13) . . ?
C13D As2D Co2D 53.76(13) . . ?
C13D As2D C16D 83.93(19) . . ?
C16D As2D Au2D 83.86(14) . . ?
C16D As2D Au1D 95.35(14) . . ?
C16D As2D Co2D 54.41(14) . . ?
Au1A As2A Co2A 64.216(18) . . ?
C16A As2A Au1A 93.09(13) . . ?
C16A As2A Co2A 54.40(13) . . ?
C16A As2A C13A 83.61(17) . . ?
C13A As2A Au1A 104.23(13) . . ?
C13A As2A Co2A 53.53(12) . . ?
Co1D As1D Au1D 64.19(2) . . ?
C5D As1D Au1D 95.31(16) . . ?
C5D As1D Co1D 54.63(15) . . ?
C8D As1D Au1D 102.94(15) . . ?
C8D As1D Co1D 54.24(16) . . ?
C8D As1D C5D 84.3(3) . . ?
Au1A As1A Au2A 157.410(19) . . ?
Co1A As1A Au1A 64.202(19) . . ?
Co1A As1A Au2A 137.22(2) . . ?
C5A As1A Au1A 97.74(15) . . ?
C5A As1A Au2A 102.24(15) . . ?
C5A As1A Co1A 54.43(14) . . ?
C5A As1A C8A 84.00(18) . . ?
C8A As1A Au1A 100.64(13) . . ?
C8A As1A Au2A 91.90(13) . . ?
C8A As1A Co1A 54.15(13) . . ?
Au1C As1C Au2D 158.953(18) . . ?
Co1C As1C Au2D 137.82(2) . . ?
Co1C As1C Au1C 63.222(18) . . ?
C5C As1C Au2D 99.56(13) . . ?
C5C As1C Au1C 95.24(13) . . ?
C5C As1C Co1C 54.38(13) . . ?
C5C As1C C8C 83.99(18) . . ?
C8C As1C Au2D 94.89(13) . . ?
C8C As1C Au1C 101.50(13) . . ?
C8C As1C Co1C 54.14(13) . . ?
As2C Co2C Au1C 58.101(16) . . ?
C16C Co2C Au1C 87.97(10) . . ?
C16C Co2C As2C 48.23(11) . . ?
C16C Co2C C15C 39.71(15) . . ?
C16C Co2C C13C 76.00(16) . . ?
C16C Co2C C14C 69.40(16) . . ?
C15C Co2C Au1C 126.55(11) . . ?
C15C Co2C As2C 74.03(11) . . ?
C13C Co2C Au1C 92.11(11) . . ?
C13C Co2C As2C 47.94(11) . . ?
C13C Co2C C15C 69.44(16) . . ?
C13C Co2C C14C 39.96(15) . . ?
C14C Co2C Au1C 129.66(11) . . ?
C14C Co2C As2C 74.07(11) . . ?
C14C Co2C C15C 39.53(16) . . ?
C4C Co2C Au1C 86.66(13) . . ?
C4C Co2C As2C 124.73(14) . . ?
C4C Co2C C16C 94.73(18) . . ?
C4C Co2C C15C 104.00(18) . . ?
C4C Co2C C13C 170.69(18) . . ?
C4C Co2C C14C 137.55(18) . . ?
C3C Co2C Au1C 92.71(17) . . ?
C3C Co2C As2C 124.96(17) . . ?
C3C Co2C C16C 170.5(2) . . ?
C3C Co2C C15C 136.7(2) . . ?
C3C Co2C C13C 94.5(2) . . ?
C3C Co2C C14C 103.2(2) . . ?
C3C Co2C C4C 94.8(2) . . ?
As1C Co1C Au1C 58.764(17) . . ?
C6C Co1C Au1C 127.13(12) . . ?
C6C Co1C As1C 74.56(12) . . ?
C6C Co1C C7C 39.53(16) . . ?
C2C Co1C Au1C 85.67(12) . . ?
C2C Co1C As1C 124.40(14) . . ?
C2C Co1C C6C 103.20(18) . . ?
C2C Co1C C5C 94.36(19) . . ?
C2C Co1C C8C 170.1(2) . . ?
C2C Co1C C7C 137.07(18) . . ?
C5C Co1C Au1C 87.94(11) . . ?
C5C Co1C As1C 48.12(12) . . ?
C5C Co1C C6C 40.02(15) . . ?
C5C Co1C C7C 69.26(17) . . ?
C8C Co1C Au1C 93.61(12) . . ?
C8C Co1C As1C 48.24(13) . . ?
C8C Co1C C6C 69.48(16) . . ?
C8C Co1C C5C 75.80(18) . . ?
C8C Co1C C7C 39.65(17) . . ?
C7C Co1C Au1C 130.71(13) . . ?
C7C Co1C As1C 74.18(13) . . ?
C1C Co1C Au1C 94.44(15) . . ?
C1C Co1C As1C 126.26(16) . . ?
C1C Co1C C6C 135.21(19) . . ?
C1C Co1C C2C 94.9(2) . . ?
C1C Co1C C5C 170.6(2) . . ?
C1C Co1C C8C 94.9(2) . . ?
C1C Co1C C7C 102.56(19) . . ?
As1A Co1A Au1A 58.128(17) . . ?
C7A Co1A Au1A 129.37(12) . . ?
C7A Co1A As1A 74.32(12) . . ?
C7A Co1A C6A 39.53(16) . . ?
C5A Co1A Au1A 88.92(12) . . ?
C5A Co1A As1A 48.02(13) . . ?
C5A Co1A C7A 69.38(17) . . ?
C5A Co1A C6A 39.85(16) . . ?
C8A Co1A Au1A 91.65(12) . . ?
C8A Co1A As1A 48.16(12) . . ?
C8A Co1A C7A 39.74(17) . . ?
C8A Co1A C5A 75.65(18) . . ?
C8A Co1A C6A 69.20(17) . . ?
C6A Co1A Au1A 127.49(12) . . ?
C6A Co1A As1A 74.22(12) . . ?
C2A Co1A Au1A 91.71(16) . . ?
C2A Co1A As1A 127.79(16) . . ?
C2A Co1A C7A 134.0(2) . . ?
C2A Co1A C5A 95.6(2) . . ?
C2A Co1A C8A 170.6(2) . . ?
C2A Co1A C6A 101.9(2) . . ?
C2A Co1A C1A 94.9(2) . . ?
C1A Co1A Au1A 88.79(16) . . ?
C1A Co1A As1A 122.62(16) . . ?
C1A Co1A C7A 104.3(2) . . ?
C1A Co1A C5A 169.2(2) . . ?
C1A Co1A C8A 93.9(2) . . ?
C1A Co1A C6A 138.8(2) . . ?
As2B Co2B Au1B 58.032(16) . . ?
C16B Co2B Au1B 88.47(10) . . ?
C16B Co2B As2B 47.90(10) . . ?
C16B Co2B C15B 39.70(14) . . ?
C16B Co2B C14B 69.05(15) . . ?
C13B Co2B Au1B 91.56(11) . . ?
C13B Co2B As2B 48.01(11) . . ?
C13B Co2B C16B 75.65(15) . . ?
C13B Co2B C15B 69.11(16) . . ?
C13B Co2B C14B 39.66(15) . . ?
C15B Co2B Au1B 126.89(10) . . ?
C15B Co2B As2B 73.83(11) . . ?
C15B Co2B C14B 39.31(15) . . ?
C14B Co2B Au1B 128.97(11) . . ?
C14B Co2B As2B 73.81(11) . . ?
C3B Co2B Au1B 90.95(13) . . ?
C3B Co2B As2B 124.90(15) . . ?
C3B Co2B C16B 170.89(19) . . ?
C3B Co2B C13B 95.28(19) . . ?
C3B Co2B C15B 137.90(17) . . ?
C3B Co2B C14B 104.57(18) . . ?
C4B Co2B Au1B 89.17(15) . . ?
C4B Co2B As2B 126.38(16) . . ?
C4B Co2B C16B 95.78(19) . . ?
C4B Co2B C13B 171.38(19) . . ?
C4B Co2B C15B 103.71(18) . . ?
C4B Co2B C14B 136.45(19) . . ?
C4B Co2B C3B 93.3(2) . . ?
As2A Co2A Au1A 57.893(17) . . ?
C16A Co2A Au1A 84.75(11) . . ?
C16A Co2A As2A 48.00(11) . . ?
C16A Co2A C15A 39.26(16) . . ?
C16A Co2A C14A 68.56(16) . . ?
C15A Co2A Au1A 123.51(12) . . ?
C15A Co2A As2A 73.87(13) . . ?
C15A Co2A C14A 39.31(16) . . ?
C14A Co2A Au1A 130.67(13) . . ?
C14A Co2A As2A 73.78(12) . . ?
C13A Co2A Au1A 94.95(12) . . ?
C13A Co2A As2A 48.26(12) . . ?
C13A Co2A C16A 75.73(16) . . ?
C13A Co2A C15A 69.40(17) . . ?
C13A Co2A C14A 39.74(17) . . ?
C4A Co2A Au1A 85.37(13) . . ?
C4A Co2A As2A 128.23(14) . . ?
C4A Co2A C16A 98.48(18) . . ?
C4A Co2A C15A 105.55(18) . . ?
C4A Co2A C14A 137.41(18) . . ?
C4A Co2A C13A 174.13(18) . . ?
C3A Co2A Au1A 93.29(16) . . ?
C3A Co2A As2A 121.55(16) . . ?
C3A Co2A C16A 168.14(19) . . ?
C3A Co2A C15A 139.32(19) . . ?
C3A Co2A C14A 104.64(19) . . ?
C3A Co2A C13A 92.83(19) . . ?
C3A Co2A C4A 93.0(2) . . ?
As1B Co1B Au1B 58.148(17) . . ?
C8B Co1B Au1B 92.36(12) . . ?
C8B Co1B As1B 47.91(11) . . ?
C8B Co1B C7B 39.80(18) . . ?
C8B Co1B C6B 69.03(19) . . ?
C5B Co1B Au1B 88.16(13) . . ?
C5B Co1B As1B 48.24(11) . . ?
C5B Co1B C8B 75.62(17) . . ?
C5B Co1B C7B 69.4(2) . . ?
C5B Co1B C6B 39.7(2) . . ?
C7B Co1B Au1B 129.90(14) . . ?
C7B Co1B As1B 74.29(14) . . ?
C2B Co1B Au1B 85.84(14) . . ?
C2B Co1B As1B 123.37(16) . . ?
C2B Co1B C8B 169.2(2) . . ?
C2B Co1B C5B 93.7(2) . . ?
C2B Co1B C7B 137.6(2) . . ?
C2B Co1B C6B 103.6(2) . . ?
C6B Co1B Au1B 126.70(14) . . ?
C6B Co1B As1B 74.09(13) . . ?
C6B Co1B C7B 39.5(2) . . ?
C1B Co1B Au1B 93.98(15) . . ?
C1B Co1B As1B 126.14(17) . . ?
C1B Co1B C8B 95.2(2) . . ?
C1B Co1B C5B 170.7(2) . . ?
C1B Co1B C7B 102.5(2) . . ?
C1B Co1B C2B 95.5(2) . . ?
C1B Co1B C6B 135.6(2) . . ?
As2D Co2D Au1D 57.816(17) . . ?
C13D Co2D Au1D 93.03(12) . . ?
C13D Co2D As2D 48.11(11) . . ?
C13D Co2D C14D 39.96(18) . . ?
C13D Co2D C16D 75.76(17) . . ?
C13D Co2D C15D 69.15(18) . . ?
C14D Co2D Au1D 129.90(13) . . ?
C14D Co2D As2D 73.89(13) . . ?
C14D Co2D C15D 39.2(2) . . ?
C16D Co2D Au1D 86.64(13) . . ?
C16D Co2D As2D 47.99(12) . . ?
C16D Co2D C14D 68.75(19) . . ?
C16D Co2D C15D 39.06(19) . . ?
C15D Co2D Au1D 124.79(13) . . ?
C15D Co2D As2D 73.42(12) . . ?
C3D Co2D Au1D 91.85(15) . . ?
C3D Co2D As2D 123.66(16) . . ?
C3D Co2D C13D 94.7(2) . . ?
C3D Co2D C14D 105.4(2) . . ?
C3D Co2D C16D 170.3(2) . . ?
C3D Co2D C15D 139.4(2) . . ?
C3D Co2D C4D 93.6(2) . . ?
C4D Co2D Au1D 89.15(18) . . ?
C4D Co2D As2D 127.69(18) . . ?
C4D Co2D C13D 171.3(2) . . ?
C4D Co2D C14D 134.6(2) . . ?
C4D Co2D C16D 96.0(2) . . ?
C4D Co2D C15D 102.8(2) . . ?
As1D Co1D Au1D 58.017(18) . . ?
C5D Co1D Au1D 86.81(14) . . ?
C5D Co1D As1D 48.25(12) . . ?
C5D Co1D C7D 69.0(3) . . ?
C2D Co1D Au1D 87.92(15) . . ?
C2D Co1D As1D 126.28(18) . . ?
C2D Co1D C5D 94.7(2) . . ?
C2D Co1D C8D 170.4(2) . . ?
C2D Co1D C7D 135.0(3) . . ?
C2D Co1D C6D 102.1(3) . . ?
C2D Co1D C1D 94.9(3) . . ?
C8D Co1D Au1D 93.50(14) . . ?
C8D Co1D As1D 48.21(13) . . ?
C8D Co1D C5D 75.9(2) . . ?
C8D Co1D C7D 39.8(2) . . ?
C8D Co1D C6D 69.4(2) . . ?
C7D Co1D Au1D 130.27(16) . . ?
C7D Co1D As1D 74.05(15) . . ?
C6D Co1D Au1D 125.36(18) . . ?
C6D Co1D As1D 74.04(15) . . ?
C6D Co1D C5D 39.4(2) . . ?
C6D Co1D C7D 39.5(3) . . ?
C1D Co1D Au1D 92.97(18) . . ?
C1D Co1D As1D 124.18(19) . . ?
C1D Co1D C5D 170.4(3) . . ?
C1D Co1D C8D 94.5(3) . . ?
C1D Co1D C7D 104.3(3) . . ?
C1D Co1D C6D 138.1(3) . . ?
C22B C21B Au2B 124.2(3) . . ?
C22B C21B C26B 114.2(4) . . ?
C26B C21B Au2B 121.5(3) . . ?
C32D C27D Au2D 122.3(3) . . ?
C28D C27D Au2D 123.5(3) . . ?
C28D C27D C32D 114.0(3) . . ?
As2B C16B Co2B 78.06(13) . . ?
C20B C16B As2B 122.2(3) . . ?
C20B C16B Co2B 128.8(3) . . ?
C15B C16B As2B 113.4(3) . . ?
C15B C16B Co2B 71.1(2) . . ?
C15B C16B C20B 123.4(3) . . ?
C32C C27C Au04 124.6(3) . . ?
C32C C27C C28C 114.5(4) . . ?
C28C C27C Au04 120.8(3) . . ?
As2C C16C Co2C 77.83(14) . . ?
C15C C16C As2C 113.0(3) . . ?
C15C C16C Co2C 70.8(2) . . ?
C15C C16C C20C 124.6(4) . . ?
C20C C16C As2C 121.3(3) . . ?
C20C C16C Co2C 129.1(3) . . ?
F10D C32D C27D 119.4(4) . . ?
F10D C32D C31D 116.2(4) . . ?
C31D C32D C27D 124.3(4) . . ?
C16C C15C Co2C 69.5(2) . . ?
C16C C15C C19C 122.8(4) . . ?
C14C C15C Co2C 70.2(2) . . ?
C14C C15C C16C 113.8(3) . . ?
C14C C15C C19C 123.4(4) . . ?
C19C C15C Co2C 129.8(3) . . ?
C22D C21D Au2D 123.1(3) . . ?
C26D C21D Au2D 122.6(3) . . ?
C26D C21D C22D 114.2(4) . . ?
C32A C27A Au2A 120.9(3) . . ?
C28A C27A Au2A 124.2(3) . . ?
C28A C27A C32A 114.6(4) . . ?
As2B C13B Co2B 78.24(14) . . ?
C14B C13B As2B 113.4(3) . . ?
C14B C13B Co2B 71.5(2) . . ?
C14B C13B C17B 123.8(4) . . ?
C17B C13B As2B 121.8(3) . . ?
C17B C13B Co2B 127.4(3) . . ?
C5C C6C Co1C 69.8(2) . . ?
C5C C6C C10C 123.2(4) . . ?
C7C C6C Co1C 70.5(2) . . ?
C7C C6C C5C 113.3(4) . . ?
C7C C6C C10C 123.5(4) . . ?
C10C C6C Co1C 128.6(3) . . ?
As2A C16A Co2A 77.60(14) . . ?
C15A C16A As2A 113.6(3) . . ?
C15A C16A Co2A 70.9(2) . . ?
C15A C16A C20A 124.1(4) . . ?
C20A C16A As2A 121.5(3) . . ?
C20A C16A Co2A 128.4(3) . . ?
F1D C22D C21D 119.9(4) . . ?
F1D C22D C23D 116.1(4) . . ?
C23D C22D C21D 124.0(4) . . ?
C16B C20B H20J 109.5 . . ?
C16B C20B H20K 109.5 . . ?
C16B C20B H20L 109.5 . . ?
H20J C20B H20K 109.5 . . ?
H20J C20B H20L 109.5 . . ?
H20K C20B H20L 109.5 . . ?
C16A C15A Co2A 69.9(2) . . ?
C16A C15A C14A 113.6(4) . . ?
C16A C15A C19A 123.1(4) . . ?
C14A C15A Co2A 70.4(2) . . ?
C14A C15A C19A 123.3(4) . . ?
C19A C15A Co2A 130.3(4) . . ?
C16A C20A H20G 109.5 . . ?
C16A C20A H20H 109.5 . . ?
C16A C20A H20I 109.5 . . ?
H20G C20A H20H 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
As2C C13C Co2C 77.96(14) . . ?
C14C C13C As2C 113.1(3) . . ?
C14C C13C Co2C 70.5(2) . . ?
C14C C13C C17C 124.0(4) . . ?
C17C C13C As2C 122.1(3) . . ?
C17C C13C Co2C 127.9(4) . . ?
C8A C7A Co1A 69.5(2) . . ?
C8A C7A C6A 113.6(4) . . ?
C8A C7A C11A 123.4(4) . . ?
C6A C7A Co1A 70.6(2) . . ?
C6A C7A C11A 123.0(4) . . ?
C11A C7A Co1A 129.7(3) . . ?
C16B C15B Co2B 69.2(2) . . ?
C16B C15B C19B 123.2(4) . . ?
C14B C15B Co2B 70.4(2) . . ?
C14B C15B C16B 113.5(3) . . ?
C14B C15B C19B 123.3(4) . . ?
C19B C15B Co2B 130.4(3) . . ?
As1A C5A Co1A 77.55(16) . . ?
C6A C5A As1A 113.4(3) . . ?
C6A C5A Co1A 70.7(3) . . ?
C6A C5A C9A 123.4(4) . . ?
C9A C5A As1A 122.3(3) . . ?
C9A C5A Co1A 128.9(4) . . ?
C22A C21A Au2A 122.7(4) . . ?
C26A C21A Au2A 123.3(4) . . ?
C26A C21A C22A 114.0(5) . . ?
C28B C27B Au2B 122.4(3) . . ?
C28B C27B C32B 114.8(4) . . ?
C32B C27B Au2B 122.7(4) . . ?
F6B C28B C27B 119.8(4) . . ?
F6B C28B C29B 116.5(5) . . ?
C29B C28B C27B 123.8(5) . . ?
F10C C32C C27C 119.9(4) . . ?
F10C C32C C31C 116.1(4) . . ?
C27C C32C C31C 124.0(4) . . ?
C13B C14B Co2B 68.8(2) . . ?
C13B C14B C18B 123.7(4) . . ?
C15B C14B Co2B 70.3(2) . . ?
C15B C14B C13B 113.4(3) . . ?
C15B C14B C18B 122.9(4) . . ?
C18B C14B Co2B 129.6(3) . . ?
As2D C13D Co2D 78.13(15) . . ?
C14D C13D As2D 112.8(3) . . ?
C14D C13D Co2D 71.1(3) . . ?
C14D C13D C17D 123.9(4) . . ?
C17D C13D As2D 122.4(3) . . ?
C17D C13D Co2D 127.7(3) . . ?
As1B C8B Co1B 78.00(15) . . ?
C7B C8B As1B 114.0(3) . . ?
C7B C8B Co1B 70.7(3) . . ?
C7B C8B C12B 124.0(4) . . ?
C12B C8B As1B 121.1(4) . . ?
C12B C8B Co1B 128.6(4) . . ?
C15A C14A Co2A 70.3(2) . . ?
C15A C14A C13A 113.8(4) . . ?
C15A C14A C18A 122.9(4) . . ?
C13A C14A Co2A 68.6(2) . . ?
C13A C14A C18A 123.3(4) . . ?
C18A C14A Co2A 131.6(4) . . ?
C26C C21C Au04 121.2(3) . . ?
C26C C21C C22C 113.8(4) . . ?
C22C C21C Au04 125.0(3) . . ?
As1A C8A Co1A 77.68(15) . . ?
C7A C8A As1A 113.6(3) . . ?
C7A C8A Co1A 70.8(2) . . ?
C7A C8A C12A 123.9(4) . . ?
C12A C8A As1A 121.5(4) . . ?
C12A C8A Co1A 129.3(4) . . ?
F5D C26D C21D 119.5(4) . . ?
F5D C26D C25D 116.2(4) . . ?
C25D C26D C21D 124.3(4) . . ?
O2C C2C Co1C 179.0(4) . . ?
F2D C23D C22D 121.5(5) . . ?
F2D C23D C24D 119.1(4) . . ?
C24D C23D C22D 119.5(4) . . ?
F8C C30C C31C 120.8(4) . . ?
F8C C30C C29C 120.3(4) . . ?
C31C C30C C29C 118.8(4) . . ?
C15C C14C Co2C 70.3(2) . . ?
C15C C14C C13C 113.6(3) . . ?
C15C C14C C18C 123.1(4) . . ?
C13C C14C Co2C 69.5(2) . . ?
C13C C14C C18C 123.3(4) . . ?
C18C C14C Co2C 129.4(3) . . ?
F6D C28D C27D 119.6(4) . . ?
F6D C28D C29D 116.7(4) . . ?
C27D C28D C29D 123.6(4) . . ?
F3B C24B C23B 120.1(5) . . ?
F3B C24B C25B 120.6(4) . . ?
C23B C24B C25B 119.3(4) . . ?
As1C C5C Co1C 77.49(15) . . ?
C6C C5C As1C 113.4(3) . . ?
C6C C5C Co1C 70.2(2) . . ?
C6C C5C C9C 123.8(4) . . ?
C9C C5C As1C 121.9(3) . . ?
C9C C5C Co1C 129.0(4) . . ?
C13D C14D Co2D 68.9(3) . . ?
C13D C14D C18D 123.2(5) . . ?
C15D C14D Co2D 70.5(3) . . ?
C15D C14D C13D 113.3(4) . . ?
C15D C14D C18D 123.6(5) . . ?
C18D C14D Co2D 130.0(4) . . ?
As1B C5B Co1B 77.77(16) . . ?
C6B C5B As1B 113.0(3) . . ?
C6B C5B Co1B 70.6(3) . . ?
C6B C5B C9B 125.4(5) . . ?
C9B C5B As1B 120.5(4) . . ?
C9B C5B Co1B 129.2(4) . . ?
F1B C22B C21B 119.9(4) . . ?
F1B C22B C23B 116.0(4) . . ?
C21B C22B C23B 124.1(4) . . ?
As2D C16D Co2D 77.60(15) . . ?
C15D C16D As2D 113.0(3) . . ?
C15D C16D Co2D 70.8(3) . . ?
C15D C16D C20D 124.6(4) . . ?
C20D C16D As2D 121.4(4) . . ?
C20D C16D Co2D 129.0(4) . . ?
F6C C28C C27C 120.2(4) . . ?
F6C C28C C29C 116.5(4) . . ?
C29C C28C C27C 123.4(4) . . ?
C8B C7B Co1B 69.5(3) . . ?
C8B C7B C11B 122.5(6) . . ?
C6B C7B Co1B 70.1(3) . . ?
C6B C7B C8B 112.9(4) . . ?
C6B C7B C11B 124.5(5) . . ?
C11B C7B Co1B 130.0(4) . . ?
As2A C13A Co2A 78.22(14) . . ?
C14A C13A As2A 112.9(3) . . ?
C14A C13A Co2A 71.7(2) . . ?
C14A C13A C17A 123.7(4) . . ?
C17A C13A As2A 122.4(4) . . ?
C17A C13A Co2A 127.2(3) . . ?
F4D C25D C26D 121.5(5) . . ?
F4D C25D C24D 119.3(4) . . ?
C26D C25D C24D 119.2(4) . . ?
C16C C20C H20A 109.5 . . ?
C16C C20C H20B 109.5 . . ?
C16C C20C H20C 109.5 . . ?
H20A C20C H20B 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
O2B C2B Co1B 177.9(5) . . ?
As1C C8C Co1C 77.62(15) . . ?
C7C C8C As1C 113.3(3) . . ?
C7C C8C Co1C 70.9(3) . . ?
C7C C8C C12C 124.0(4) . . ?
C12C C8C As1C 121.5(4) . . ?
C12C C8C Co1C 130.1(4) . . ?
F10B C32B C27B 120.0(4) . . ?
F10B C32B C31B 116.4(5) . . ?
C27B C32B C31B 123.6(5) . . ?
F9C C31C C32C 121.0(4) . . ?
F9C C31C C30C 119.5(4) . . ?
C30C C31C C32C 119.5(4) . . ?
F10A C32A C27A 120.1(4) . . ?
F10A C32A C31A 116.6(4) . . ?
C31A C32A C27A 123.3(4) . . ?
F2B C23B C24B 119.4(4) . . ?
F2B C23B C22B 121.6(4) . . ?
C24B C23B C22B 119.0(4) . . ?
O4C C4C Co2C 179.5(4) . . ?
F7C C29C C30C 119.4(4) . . ?
F7C C29C C28C 120.8(4) . . ?
C30C C29C C28C 119.8(4) . . ?
F9D C31D C32D 121.7(4) . . ?
F9D C31D C30D 119.5(4) . . ?
C32D C31D C30D 118.8(4) . . ?
F7D C29D C28D 120.9(4) . . ?
F7D C29D C30D 119.4(4) . . ?
C30D C29D C28D 119.7(4) . . ?
F3D C24D C23D 120.6(5) . . ?
F3D C24D C25D 120.5(5) . . ?
C23D C24D C25D 118.9(4) . . ?
F5B C26B C21B 119.1(4) . . ?
F5B C26B C25B 116.6(4) . . ?
C25B C26B C21B 124.2(4) . . ?
O3B C3B Co2B 179.4(4) . . ?
C13B C17B H17J 109.5 . . ?
C13B C17B H17K 109.5 . . ?
C13B C17B H17L 109.5 . . ?
H17J C17B H17K 109.5 . . ?
H17J C17B H17L 109.5 . . ?
H17K C17B H17L 109.5 . . ?
C5B C6B Co1B 69.7(3) . . ?
C5B C6B C7B 114.3(4) . . ?
C5B C6B C10B 122.7(6) . . ?
C7B C6B Co1B 70.4(3) . . ?
C7B C6B C10B 123.0(6) . . ?
C10B C6B Co1B 129.5(4) . . ?
F1A C22A C21A 119.3(4) . . ?
F1A C22A C23A 117.2(5) . . ?
C23A C22A C21A 123.5(5) . . ?
C6C C7C Co1C 70.0(2) . . ?
C6C C7C C11C 122.9(4) . . ?
C8C C7C Co1C 69.4(2) . . ?
C8C C7C C6C 114.0(4) . . ?
C8C C7C C11C 123.1(4) . . ?
C11C C7C Co1C 129.7(4) . . ?
F8D C30D C31D 121.0(4) . . ?
F8D C30D C29D 119.6(4) . . ?
C29D C30D C31D 119.4(4) . . ?
C7A C6A Co1A 69.9(2) . . ?
C7A C6A C5A 113.4(4) . . ?
C7A C6A C10A 123.4(4) . . ?
C5A C6A Co1A 69.4(3) . . ?
C5A C6A C10A 123.2(4) . . ?
C10A C6A Co1A 129.4(3) . . ?
O1C C1C Co1C 179.1(5) . . ?
C14D C15D Co2D 70.3(3) . . ?
C14D C15D C19D 124.4(5) . . ?
C16D C15D Co2D 70.1(3) . . ?
C16D C15D C14D 114.6(4) . . ?
C16D C15D C19D 121.1(5) . . ?
C19D C15D Co2D 128.9(4) . . ?
F5C C26C C21C 119.4(4) . . ?
F5C C26C C25C 115.7(5) . . ?
C25C C26C C21C 125.0(5) . . ?
O4A C4A Co2A 177.2(4) . . ?
O2A C2A Co1A 179.1(5) . . ?
As1D C5D Co1D 77.12(17) . . ?
C6D C5D As1D 112.9(5) . . ?
C6D C5D Co1D 70.3(3) . . ?
C6D C5D C9D 124.8(5) . . ?
C9D C5D As1D 121.4(4) . . ?
C9D C5D Co1D 129.1(4) . . ?
C6C C10C H10A 109.5 . . ?
C6C C10C H10B 109.5 . . ?
C6C C10C H10C 109.5 . . ?
H10A C10C H10B 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
C7C C11C H11A 109.5 . . ?
C7C C11C H11B 109.5 . . ?
C7C C11C H11C 109.5 . . ?
H11A C11C H11B 109.5 . . ?
H11A C11C H11C 109.5 . . ?
H11B C11C H11C 109.5 . . ?
C5B C9B H9BA 109.5 . . ?
C5B C9B H9BB 109.5 . . ?
C5B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
O3C C3C Co2C 178.7(5) . . ?
F6A C28A C27A 119.1(5) . . ?
F6A C28A C29A 116.8(5) . . ?
C29A C28A C27A 124.1(4) . . ?
F9A C31A C32A 121.0(4) . . ?
F9A C31A C30A 119.5(4) . . ?
C30A C31A C32A 119.6(5) . . ?
C13C C17C H17A 109.5 . . ?
C13C C17C H17B 109.5 . . ?
C13C C17C H17C 109.5 . . ?
H17A C17C H17B 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
C15C C19C H19A 109.5 . . ?
C15C C19C H19B 109.5 . . ?
C15C C19C H19C 109.5 . . ?
H19A C19C H19B 109.5 . . ?
H19A C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
F8A C30A C31A 120.5(5) . . ?
F8A C30A C29A 120.2(5) . . ?
C31A C30A C29A 119.3(5) . . ?
O3A C3A Co2A 178.9(5) . . ?
O1A C1A Co1A 178.9(4) . . ?
O3D C3D Co2D 179.9(6) . . ?
O2D C2D Co1D 178.9(5) . . ?
F1C C22C C21C 119.2(4) . . ?
F1C C22C C23C 117.5(5) . . ?
C21C C22C C23C 123.2(5) . . ?
C16D C20D H20D 109.5 . . ?
C16D C20D H20E 109.5 . . ?
C16D C20D H20F 109.5 . . ?
H20D C20D H20E 109.5 . . ?
H20D C20D H20F 109.5 . . ?
H20E C20D H20F 109.5 . . ?
F4B C25B C24B 119.3(4) . . ?
F4B C25B C26B 121.6(5) . . ?
C26B C25B C24B 119.1(4) . . ?
O4B C4B Co2B 179.6(5) . . ?
As1D C8D Co1D 77.54(19) . . ?
C7D C8D As1D 112.8(5) . . ?
C7D C8D Co1D 70.8(3) . . ?
C7D C8D C12D 125.3(5) . . ?
C12D C8D As1D 121.0(4) . . ?
C12D C8D Co1D 128.2(4) . . ?
C13A C17A H17G 109.5 . . ?
C13A C17A H17H 109.5 . . ?
C13A C17A H17I 109.5 . . ?
H17G C17A H17H 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C14C C18C H18A 109.5 . . ?
C14C C18C H18B 109.5 . . ?
C14C C18C H18C 109.5 . . ?
H18A C18C H18B 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
C8B C12B H12J 109.5 . . ?
C8B C12B H12K 109.5 . . ?
C8B C12B H12L 109.5 . . ?
H12J C12B H12K 109.5 . . ?
H12J C12B H12L 109.5 . . ?
H12K C12B H12L 109.5 . . ?
C13D C17D H17D 109.5 . . ?
C13D C17D H17E 109.5 . . ?
C13D C17D H17F 109.5 . . ?
H17D C17D H17E 109.5 . . ?
H17D C17D H17F 109.5 . . ?
H17E C17D H17F 109.5 . . ?
C14A C18A H18G 109.5 . . ?
C14A C18A H18H 109.5 . . ?
C14A C18A H18I 109.5 . . ?
H18G C18A H18H 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C15B C19B H19J 109.5 . . ?
C15B C19B H19K 109.5 . . ?
C15B C19B H19L 109.5 . . ?
H19J C19B H19K 109.5 . . ?
H19J C19B H19L 109.5 . . ?
H19K C19B H19L 109.5 . . ?
O1B C1B Co1B 179.1(5) . . ?
C14B C18B H18J 109.5 . . ?
C14B C18B H18K 109.5 . . ?
C14B C18B H18L 109.5 . . ?
H18J C18B H18K 109.5 . . ?
H18J C18B H18L 109.5 . . ?
H18K C18B H18L 109.5 . . ?
F7B C29B C28B 120.9(5) . . ?
F7B C29B C30B 120.0(5) . . ?
C28B C29B C30B 119.1(5) . . ?
C8D C7D Co1D 69.4(3) . . ?
C8D C7D C11D 122.0(8) . . ?
C6D C7D Co1D 70.0(3) . . ?
C6D C7D C8D 113.6(5) . . ?
C6D C7D C11D 124.4(7) . . ?
C11D C7D Co1D 129.8(5) . . ?
F7A C29A C28A 122.1(5) . . ?
F7A C29A C30A 118.7(5) . . ?
C28A C29A C30A 119.2(5) . . ?
C7A C11A H11G 109.5 . . ?
C7A C11A H11H 109.5 . . ?
C7A C11A H11I 109.5 . . ?
H11G C11A H11H 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
F5A C26A C21A 119.3(5) . . ?
F5A C26A C25A 116.5(5) . . ?
C25A C26A C21A 124.2(6) . . ?
C5A C9A H9AA 109.5 . . ?
C5A C9A H9AB 109.5 . . ?
C5A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
F8B C30B C29B 119.7(6) . . ?
F8B C30B C31B 120.2(6) . . ?
C31B C30B C29B 120.0(5) . . ?
C5D C6D Co1D 70.3(3) . . ?
C5D C6D C7D 114.2(5) . . ?
C5D C6D C10D 121.6(8) . . ?
C7D C6D Co1D 70.5(3) . . ?
C7D C6D C10D 124.1(7) . . ?
C10D C6D Co1D 129.1(4) . . ?
F3C C24C C23C 119.7(7) . . ?
F3C C24C C25C 121.0(7) . . ?
C25C C24C C23C 119.3(5) . . ?
F2A C23A C22A 120.0(6) . . ?
F2A C23A C24A 120.5(5) . . ?
C24A C23A C22A 119.5(6) . . ?
C6A C10A H10G 109.5 . . ?
C6A C10A H10H 109.5 . . ?
C6A C10A H10I 109.5 . . ?
H10G C10A H10H 109.5 . . ?
H10G C10A H10I 109.5 . . ?
H10H C10A H10I 109.5 . . ?
C8C C12C H12A 109.5 . . ?
C8C C12C H12B 109.5 . . ?
C8C C12C H12C 109.5 . . ?
H12A C12C H12B 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
O4D C4D Co2D 178.4(6) . . ?
F4A C25A C26A 120.9(7) . . ?
F4A C25A C24A 119.3(6) . . ?
C24A C25A C26A 119.8(6) . . ?
C8A C12A H12G 109.5 . . ?
C8A C12A H12H 109.5 . . ?
C8A C12A H12I 109.5 . . ?
H12G C12A H12H 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
C15A C19A H19G 109.5 . . ?
C15A C19A H19H 109.5 . . ?
C15A C19A H19I 109.5 . . ?
H19G C19A H19H 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C5C C9C H9CA 109.5 . . ?
C5C C9C H9CB 109.5 . . ?
C5C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
F3A C24A C23A 119.8(7) . . ?
F3A C24A C25A 121.3(7) . . ?
C25A C24A C23A 119.0(5) . . ?
F2C C23C C22C 119.8(6) . . ?
F2C C23C C24C 120.5(5) . . ?
C24C C23C C22C 119.7(5) . . ?
C8D C12D H12D 109.5 . . ?
C8D C12D H12E 109.5 . . ?
C8D C12D H12F 109.5 . . ?
H12D C12D H12E 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
C5D C9D H9DA 109.5 . . ?
C5D C9D H9DB 109.5 . . ?
C5D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
F4C C25C C26C 121.2(6) . . ?
F4C C25C C24C 119.7(5) . . ?
C24C C25C C26C 119.0(6) . . ?
O1D C1D Co1D 179.4(6) . . ?
F9B C31B C32B 120.6(6) . . ?
F9B C31B C30B 120.7(5) . . ?
C30B C31B C32B 118.7(5) . . ?
C15D C19D H19D 109.5 . . ?
C15D C19D H19E 109.5 . . ?
C15D C19D H19F 109.5 . . ?
H19D C19D H19E 109.5 . . ?
H19D C19D H19F 109.5 . . ?
H19E C19D H19F 109.5 . . ?
C14D C18D H18D 109.5 . . ?
C14D C18D H18E 109.5 . . ?
C14D C18D H18F 109.5 . . ?
H18D C18D H18E 109.5 . . ?
H18D C18D H18F 109.5 . . ?
H18E C18D H18F 109.5 . . ?
C6B C10B H10J 109.5 . . ?
C6B C10B H10K 109.5 . . ?
C6B C10B H10L 109.5 . . ?
H10J C10B H10K 109.5 . . ?
H10J C10B H10L 109.5 . . ?
H10K C10B H10L 109.5 . . ?
C7B C11B H11J 109.5 . . ?
C7B C11B H11K 109.5 . . ?
C7B C11B H11L 109.5 . . ?
H11J C11B H11K 109.5 . . ?
H11J C11B H11L 109.5 . . ?
H11K C11B H11L 109.5 . . ?
C6D C10D H10D 109.5 . . ?
C6D C10D H10E 109.5 . . ?
C6D C10D H10F 109.5 . . ?
H10D C10D H10E 109.5 . . ?
H10D C10D H10F 109.5 . . ?
H10E C10D H10F 109.5 . . ?
C7D C11D H11D 109.5 . . ?
C7D C11D H11E 109.5 . . ?
C7D C11D H11F 109.5 . . ?
H11D C11D H11E 109.5 . . ?
H11D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?

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
Au2D C27D C32D F10D -3.7(6) . . . . ?
Au2D C27D C32D C31D 173.6(4) . . . . ?
Au2D C27D C28D F6D 4.6(6) . . . . ?
Au2D C27D C28D C29D -174.0(4) . . . . ?
Au2D C21D C22D F1D -1.0(6) . . . . ?
Au2D C21D C22D C23D 178.9(4) . . . . ?
Au2D C21D C26D F5D 1.2(7) . . . . ?
Au2D C21D C26D C25D -178.2(4) . . . . ?
Au2B C21B C22B F1B -4.7(6) . . . . ?
Au2B C21B C22B C23B 175.2(4) . . . . ?
Au2B C21B C26B F5B 5.3(6) . . . . ?
Au2B C21B C26B C25B -174.8(4) . . . . ?
Au2B C27B C28B F6B 3.4(6) . . . . ?
Au2B C27B C28B C29B -175.8(4) . . . . ?
Au2B C27B C32B F10B -4.4(7) . . . . ?
Au2B C27B C32B C31B 175.0(4) . . . . ?
Au04 C27C C32C F10C -2.8(7) . . . . ?
Au04 C27C C32C C31C 175.3(4) . . . . ?
Au04 C27C C28C F6C 2.7(6) . . . . ?
Au04 C27C C28C C29C -177.1(4) . . . . ?
Au04 C21C C26C F5C 1.5(7) . . . . ?
Au04 C21C C26C C25C -179.8(4) . . . . ?
Au04 C21C C22C F1C 0.1(7) . . . . ?
Au04 C21C C22C C23C -179.1(4) . . . . ?
Au2A C27A C32A F10A -6.8(6) . . . . ?
Au2A C27A C32A C31A 172.7(4) . . . . ?
Au2A C27A C28A F6A 5.9(7) . . . . ?
Au2A C27A C28A C29A -173.9(4) . . . . ?
Au2A C21A C22A F1A -4.1(7) . . . . ?
Au2A C21A C22A C23A 175.3(4) . . . . ?
Au2A C21A C26A F5A 3.7(7) . . . . ?
Au2A C21A C26A C25A -175.0(5) . . . . ?
As2B C16B C15B Co2B 67.3(2) . . . . ?
As2B C16B C15B C14B 11.1(5) . . . . ?
As2B C16B C15B C19B -167.2(4) . . . . ?
As2B C13B C14B Co2B -67.7(2) . . . . ?
As2B C13B C14B C15B -11.9(5) . . . . ?
As2B C13B C14B C18B 168.0(4) . . . . ?
As2C C16C C15C Co2C 67.0(2) . . . . ?
As2C C16C C15C C14C 11.2(5) . . . . ?
As2C C16C C15C C19C -168.1(4) . . . . ?
As2C C13C C14C Co2C -66.9(2) . . . . ?
As2C C13C C14C C15C -10.7(5) . . . . ?
As2C C13C C14C C18C 168.6(4) . . . . ?
As1B C8B C7B Co1B -66.6(3) . . . . ?
As1B C8B C7B C6B -10.2(6) . . . . ?
As1B C8B C7B C11B 168.2(4) . . . . ?
As1B C5B C6B Co1B 66.8(2) . . . . ?
As1B C5B C6B C7B 10.8(6) . . . . ?
As1B C5B C6B C10B -168.5(4) . . . . ?
As2D C13D C14D Co2D -67.7(2) . . . . ?
As2D C13D C14D C15D -11.4(5) . . . . ?
As2D C13D C14D C18D 167.5(4) . . . . ?
As2D C16D C15D Co2D 66.8(3) . . . . ?
As2D C16D C15D C14D 10.8(6) . . . . ?
As2D C16D C15D C19D -169.1(4) . . . . ?
As2A C16A C15A Co2A 66.4(2) . . . . ?
As2A C16A C15A C14A 9.8(5) . . . . ?
As2A C16A C15A C19A -167.8(4) . . . . ?
As1D C5D C6D Co1D 65.9(3) . . . . ?
As1D C5D C6D C7D 9.3(6) . . . . ?
As1D C5D C6D C10D -169.6(5) . . . . ?
As1D C8D C7D Co1D -66.8(3) . . . . ?
As1D C8D C7D C6D -11.1(6) . . . . ?
As1D C8D C7D C11D 168.4(5) . . . . ?
As1A C5A C6A Co1A 66.4(2) . . . . ?
As1A C5A C6A C7A 10.6(5) . . . . ?
As1A C5A C6A C10A -169.2(4) . . . . ?
As1C C8C C7C Co1C -66.7(2) . . . . ?
As1C C8C C7C C6C -11.2(5) . . . . ?
As1C C8C C7C C11C 168.6(4) . . . . ?
Co2C C16C C15C C14C -55.8(3) . . . . ?
Co2C C16C C15C C19C 124.8(4) . . . . ?
Co2C C15C C14C C13C -55.8(3) . . . . ?
Co2C C15C C14C C18C 124.9(5) . . . . ?
Co2C C13C C14C C15C 56.3(3) . . . . ?
Co2C C13C C14C C18C -124.4(5) . . . . ?
Co1C C6C C5C As1C 66.0(2) . . . . ?
Co1C C6C C5C C9C -124.3(5) . . . . ?
Co1C C6C C7C C8C -55.2(4) . . . . ?
Co1C C6C C7C C11C 125.0(5) . . . . ?
Co1C C8C C7C C6C 55.4(4) . . . . ?
Co1C C8C C7C C11C -124.7(5) . . . . ?
Co1A C7A C8A As1A -66.5(2) . . . . ?
Co1A C7A C8A C12A 125.0(5) . . . . ?
Co1A C7A C6A C5A 55.6(4) . . . . ?
Co1A C7A C6A C10A -124.6(5) . . . . ?
Co1A C5A C6A C7A -55.8(4) . . . . ?
Co1A C5A C6A C10A 124.4(5) . . . . ?
Co2B C16B C15B C14B -56.2(3) . . . . ?
Co2B C16B C15B C19B 125.5(4) . . . . ?
Co2B C13B C14B C15B 55.8(3) . . . . ?
Co2B C13B C14B C18B -124.3(4) . . . . ?
Co2B C15B C14B C13B -55.0(3) . . . . ?
Co2B C15B C14B C18B 125.1(4) . . . . ?
Co2A C16A C15A C14A -56.6(3) . . . . ?
Co2A C16A C15A C19A 125.7(5) . . . . ?
Co2A C15A C14A C13A -54.4(3) . . . . ?
Co2A C15A C14A C18A 127.4(5) . . . . ?
Co2A C14A C13A As2A -68.1(2) . . . . ?
Co2A C14A C13A C17A 123.0(5) . . . . ?
Co1B C8B C7B C6B 56.4(4) . . . . ?
Co1B C8B C7B C11B -125.2(5) . . . . ?
Co1B C5B C6B C7B -56.0(4) . . . . ?
Co1B C5B C6B C10B 124.6(5) . . . . ?
Co1B C7B C6B C5B 55.6(4) . . . . ?
Co1B C7B C6B C10B -125.0(5) . . . . ?
Co2D C13D C14D C15D 56.3(4) . . . . ?
Co2D C13D C14D C18D -124.8(5) . . . . ?
Co2D C14D C15D C16D 55.9(4) . . . . ?
Co2D C14D C15D C19D -124.3(5) . . . . ?
Co2D C16D C15D C14D -55.9(4) . . . . ?
Co2D C16D C15D C19D 124.2(5) . . . . ?
Co1D C5D C6D C7D -56.6(4) . . . . ?
Co1D C5D C6D C10D 124.5(6) . . . . ?
Co1D C8D C7D C6D 55.7(4) . . . . ?
Co1D C8D C7D C11D -124.9(6) . . . . ?
Co1D C7D C6D C5D 56.5(4) . . . . ?
Co1D C7D C6D C10D -124.6(6) . . . . ?
F6D C28D C29D F7D 1.2(7) . . . . ?
F6D C28D C29D C30D -179.0(4) . . . . ?
F6B C28B C29B F7B 0.4(8) . . . . ?
F6B C28B C29B C30B -178.2(5) . . . . ?
F6C C28C C29C F7C 0.0(7) . . . . ?
F6C C28C C29C C30C -178.4(4) . . . . ?
F1B C22B C23B F2B 0.0(7) . . . . ?
F1B C22B C23B C24B -179.9(4) . . . . ?
F9D C31D C30D F8D -0.6(7) . . . . ?
F9D C31D C30D C29D 178.3(4) . . . . ?
F1D C22D C23D F2D -0.4(7) . . . . ?
F1D C22D C23D C24D 179.4(5) . . . . ?
F10D C32D C31D F9D 0.4(7) . . . . ?
F10D C32D C31D C30D 178.7(4) . . . . ?
F1C C22C C23C F2C -0.7(8) . . . . ?
F1C C22C C23C C24C 178.7(5) . . . . ?
F10A C32A C31A F9A 1.5(7) . . . . ?
F10A C32A C31A C30A -178.9(5) . . . . ?
F7D C29D C30D F8D -1.7(7) . . . . ?
F7D C29D C30D C31D 179.5(4) . . . . ?
F2D C23D C24D F3D 0.6(8) . . . . ?
F2D C23D C24D C25D -179.2(5) . . . . ?
F8C C30C C31C F9C -1.1(8) . . . . ?
F8C C30C C31C C32C -179.8(5) . . . . ?
F8C C30C C29C F7C -0.3(7) . . . . ?
F8C C30C C29C C28C 178.2(4) . . . . ?
F3B C24B C23B F2B 0.0(8) . . . . ?
F3B C24B C23B C22B 179.9(4) . . . . ?
F3B C24B C25B F4B 0.8(8) . . . . ?
F3B C24B C25B C26B -179.4(5) . . . . ?
F5B C26B C25B F4B -1.5(7) . . . . ?
F5B C26B C25B C24B 178.7(4) . . . . ?
F10C C32C C31C F9C 1.5(7) . . . . ?
F10C C32C C31C C30C -179.9(4) . . . . ?
F5D C26D C25D F4D -0.2(8) . . . . ?
F5D C26D C25D C24D 179.6(5) . . . . ?
F1A C22A C23A F2A 0.3(8) . . . . ?
F1A C22A C23A C24A 179.4(5) . . . . ?
F8A C30A C29A F7A -1.0(8) . . . . ?
F8A C30A C29A C28A 178.2(5) . . . . ?
F9A C31A C30A F8A 0.0(8) . . . . ?
F9A C31A C30A C29A 179.3(5) . . . . ?
F4D C25D C24D F3D -0.3(9) . . . . ?
F4D C25D C24D C23D 179.5(5) . . . . ?
F5C C26C C25C F4C -2.8(8) . . . . ?
F5C C26C C25C C24C 178.7(5) . . . . ?
F10B C32B C31B F9B 0.1(8) . . . . ?
F10B C32B C31B C30B 180.0(5) . . . . ?
F6A C28A C29A F7A 0.6(8) . . . . ?
F6A C28A C29A C30A -178.6(5) . . . . ?
F5A C26A C25A F4A 0.0(9) . . . . ?
F5A C26A C25A C24A -179.2(6) . . . . ?
F7B C29B C30B F8B 1.9(8) . . . . ?
F7B C29B C30B C31B 179.4(5) . . . . ?
F8B C30B C31B F9B -1.4(9) . . . . ?
F8B C30B C31B C32B 178.7(5) . . . . ?
F2A C23A C24A F3A -0.8(9) . . . . ?
F2A C23A C24A C25A -179.5(6) . . . . ?
F3C C24C C23C F2C 0.2(9) . . . . ?
F3C C24C C23C C22C -179.1(5) . . . . ?
F3C C24C C25C F4C 1.5(9) . . . . ?
F3C C24C C25C C26C -179.9(5) . . . . ?
F4A C25A C24A F3A 0.8(10) . . . . ?
F4A C25A C24A C23A 179.6(6) . . . . ?
C21B C22B C23B F2B -179.9(5) . . . . ?
C21B C22B C23B C24B 0.1(8) . . . . ?
C21B C26B C25B F4B 178.6(5) . . . . ?
C21B C26B C25B C24B -1.3(8) . . . . ?
C27D C32D C31D F9D -177.1(4) . . . . ?
C27D C32D C31D C30D 1.2(7) . . . . ?
C27D C28D C29D F7D 179.8(4) . . . . ?
C27D C28D C29D C30D -0.4(7) . . . . ?
C16B C15B C14B Co2B 55.6(3) . . . . ?
C16B C15B C14B C13B 0.5(6) . . . . ?
C16B C15B C14B C18B -179.3(4) . . . . ?
C27C C32C C31C F9C -176.7(5) . . . . ?
C27C C32C C31C C30C 2.0(8) . . . . ?
C27C C28C C29C F7C 179.8(4) . . . . ?
C27C C28C C29C C30C 1.4(7) . . . . ?
C16C C15C C14C Co2C 55.4(3) . . . . ?
C16C C15C C14C C13C -0.4(6) . . . . ?
C16C C15C C14C C18C -179.7(4) . . . . ?
C32D C27D C28D F6D 180.0(4) . . . . ?
C32D C27D C28D C29D 1.4(7) . . . . ?
C32D C31D C30D F8D -178.9(4) . . . . ?
C32D C31D C30D C29D -0.1(7) . . . . ?
C21D C22D C23D F2D 179.7(5) . . . . ?
C21D C22D C23D C24D -0.5(8) . . . . ?
C21D C26D C25D F4D 179.3(5) . . . . ?
C21D C26D C25D C24D -0.8(9) . . . . ?
C27A C32A C31A F9A -178.0(5) . . . . ?
C27A C32A C31A C30A 1.6(8) . . . . ?
C27A C28A C29A F7A -179.6(5) . . . . ?
C27A C28A C29A C30A 1.3(8) . . . . ?
C16A C15A C14A Co2A 56.4(3) . . . . ?
C16A C15A C14A C13A 1.9(6) . . . . ?
C16A C15A C14A C18A -176.2(4) . . . . ?
C22D C21D C26D F5D -179.2(4) . . . . ?
C22D C21D C26D C25D 1.3(8) . . . . ?
C22D C23D C24D F3D -179.2(5) . . . . ?
C22D C23D C24D C25D 1.0(8) . . . . ?
C20B C16B C15B Co2B -124.6(4) . . . . ?
C20B C16B C15B C14B 179.2(4) . . . . ?
C20B C16B C15B C19B 0.9(7) . . . . ?
C15A C14A C13A As2A -12.7(5) . . . . ?
C15A C14A C13A Co2A 55.4(4) . . . . ?
C15A C14A C13A C17A 178.4(4) . . . . ?
C20A C16A C15A Co2A -123.9(4) . . . . ?
C20A C16A C15A C14A 179.4(4) . . . . ?
C20A C16A C15A C19A 1.8(7) . . . . ?
C21A C22A C23A F2A -179.1(5) . . . . ?
C21A C22A C23A C24A 0.0(9) . . . . ?
C21A C26A C25A F4A 178.7(5) . . . . ?
C21A C26A C25A C24A -0.4(10) . . . . ?
C27B C28B C29B F7B 179.6(5) . . . . ?
C27B C28B C29B C30B 1.0(8) . . . . ?
C27B C32B C31B F9B -179.4(5) . . . . ?
C27B C32B C31B C30B 0.5(8) . . . . ?
C28B C27B C32B F10B 179.1(4) . . . . ?
C28B C27B C32B C31B -1.4(7) . . . . ?
C28B C29B C30B F8B -179.5(5) . . . . ?
C28B C29B C30B C31B -2.0(9) . . . . ?
C32C C27C C28C F6C 179.9(4) . . . . ?
C32C C27C C28C C29C 0.1(7) . . . . ?
C13D C14D C15D Co2D -55.5(4) . . . . ?
C13D C14D C15D C16D 0.4(6) . . . . ?
C13D C14D C15D C19D -179.7(5) . . . . ?
C8B C7B C6B Co1B -56.1(4) . . . . ?
C8B C7B C6B C5B -0.5(6) . . . . ?
C8B C7B C6B C10B 178.9(5) . . . . ?
C21C C26C C25C F4C 178.5(5) . . . . ?
C21C C26C C25C C24C 0.0(9) . . . . ?
C21C C22C C23C F2C 178.6(5) . . . . ?
C21C C22C C23C C24C -2.0(9) . . . . ?
C8A C7A C6A Co1A -56.0(3) . . . . ?
C8A C7A C6A C5A -0.4(6) . . . . ?
C8A C7A C6A C10A 179.4(4) . . . . ?
C26D C21D C22D F1D 179.5(4) . . . . ?
C26D C21D C22D C23D -0.6(7) . . . . ?
C26D C25D C24D F3D 179.8(5) . . . . ?
C26D C25D C24D C23D -0.3(8) . . . . ?
C28D C27D C32D F10D -179.2(4) . . . . ?
C28D C27D C32D C31D -1.8(7) . . . . ?
C28D C29D C30D F8D 178.6(4) . . . . ?
C28D C29D C30D C31D -0.3(7) . . . . ?
C5C C6C C7C Co1C 56.5(3) . . . . ?
C5C C6C C7C C8C 1.4(6) . . . . ?
C5C C6C C7C C11C -178.5(4) . . . . ?
C22B C21B C26B F5B -178.4(4) . . . . ?
C22B C21B C26B C25B 1.5(7) . . . . ?
C28C C27C C32C F10C -179.8(4) . . . . ?
C28C C27C C32C C31C -1.7(7) . . . . ?
C20C C16C C15C Co2C -124.8(4) . . . . ?
C20C C16C C15C C14C 179.3(4) . . . . ?
C20C C16C C15C C19C 0.0(7) . . . . ?
C32B C27B C28B F6B 179.8(4) . . . . ?
C32B C27B C28B C29B 0.6(7) . . . . ?
C31C C30C C29C F7C -179.6(4) . . . . ?
C31C C30C C29C C28C -1.1(7) . . . . ?
C32A C27A C28A F6A 179.8(4) . . . . ?
C32A C27A C28A C29A -0.1(7) . . . . ?
C32A C31A C30A F8A -179.6(5) . . . . ?
C32A C31A C30A C29A -0.3(8) . . . . ?
C23B C24B C25B F4B -179.5(5) . . . . ?
C23B C24B C25B C26B 0.3(8) . . . . ?
C29C C30C C31C F9C 178.2(5) . . . . ?
C29C C30C C31C C32C -0.4(8) . . . . ?
C26B C21B C22B F1B 179.1(4) . . . . ?
C26B C21B C22B C23B -0.9(7) . . . . ?
C17B C13B C14B Co2B 123.2(5) . . . . ?
C17B C13B C14B C15B 179.0(4) . . . . ?
C17B C13B C14B C18B -1.1(7) . . . . ?
C22A C21A C26A F5A -179.6(5) . . . . ?
C22A C21A C26A C25A 1.7(8) . . . . ?
C22A C23A C24A F3A -179.8(5) . . . . ?
C22A C23A C24A C25A 1.4(9) . . . . ?
C7C C6C C5C As1C 9.1(5) . . . . ?
C7C C6C C5C Co1C -56.9(4) . . . . ?
C7C C6C C5C C9C 178.8(5) . . . . ?
C6A C7A C8A As1A -10.0(5) . . . . ?
C6A C7A C8A Co1A 56.5(3) . . . . ?
C6A C7A C8A C12A -178.4(4) . . . . ?
C26C C21C C22C F1C -179.8(4) . . . . ?
C26C C21C C22C C23C 0.9(8) . . . . ?
C10C C6C C5C As1C -170.3(4) . . . . ?
C10C C6C C5C Co1C 123.7(5) . . . . ?
C10C C6C C5C C9C -0.6(8) . . . . ?
C10C C6C C7C Co1C -124.1(5) . . . . ?
C10C C6C C7C C8C -179.2(4) . . . . ?
C10C C6C C7C C11C 1.0(8) . . . . ?
C9B C5B C6B Co1B -124.8(5) . . . . ?
C9B C5B C6B C7B 179.1(5) . . . . ?
C9B C5B C6B C10B -0.2(8) . . . . ?
C28A C27A C32A F10A 179.1(4) . . . . ?
C28A C27A C32A C31A -1.3(7) . . . . ?
C31A C30A C29A F7A 179.8(5) . . . . ?
C31A C30A C29A C28A -1.0(8) . . . . ?
C17C C13C C14C Co2C 123.2(5) . . . . ?
C17C C13C C14C C15C 179.5(4) . . . . ?
C17C C13C C14C C18C -1.2(8) . . . . ?
C19C C15C C14C Co2C -125.2(4) . . . . ?
C19C C15C C14C C13C 178.9(4) . . . . ?
C19C C15C C14C C18C -0.4(7) . . . . ?
C22C C21C C26C F5C -178.5(5) . . . . ?
C22C C21C C26C C25C 0.1(8) . . . . ?
C20D C16D C15D Co2D -124.8(5) . . . . ?
C20D C16D C15D C14D 179.3(5) . . . . ?
C20D C16D C15D C19D -0.6(8) . . . . ?
C25B C24B C23B F2B -179.7(5) . . . . ?
C25B C24B C23B C22B 0.2(8) . . . . ?
C8D C7D C6D Co1D -55.4(4) . . . . ?
C8D C7D C6D C5D 1.2(7) . . . . ?
C8D C7D C6D C10D -180.0(5) . . . . ?
C12B C8B C7B Co1B 124.2(5) . . . . ?
C12B C8B C7B C6B -179.4(5) . . . . ?
C12B C8B C7B C11B -1.0(8) . . . . ?
C17D C13D C14D Co2D 123.2(5) . . . . ?
C17D C13D C14D C15D 179.5(5) . . . . ?
C17D C13D C14D C18D -1.6(8) . . . . ?
C18A C14A C13A As2A 165.4(4) . . . . ?
C18A C14A C13A Co2A -126.5(5) . . . . ?
C18A C14A C13A C17A -3.5(7) . . . . ?
C19B C15B C14B Co2B -126.1(4) . . . . ?
C19B C15B C14B C13B 178.8(4) . . . . ?
C19B C15B C14B C18B -1.1(7) . . . . ?
C29B C30B C31B F9B -178.9(5) . . . . ?
C29B C30B C31B C32B 1.2(9) . . . . ?
C11A C7A C8A As1A 168.7(4) . . . . ?
C11A C7A C8A Co1A -124.7(5) . . . . ?
C11A C7A C8A C12A 0.3(8) . . . . ?
C11A C7A C6A Co1A 125.3(5) . . . . ?
C11A C7A C6A C5A -179.1(4) . . . . ?
C11A C7A C6A C10A 0.7(8) . . . . ?
C26A C21A C22A F1A 179.2(5) . . . . ?
C26A C21A C22A C23A -1.5(8) . . . . ?
C26A C25A C24A F3A -180.0(6) . . . . ?
C26A C25A C24A C23A -1.2(10) . . . . ?
C9A C5A C6A Co1A -124.5(5) . . . . ?
C9A C5A C6A C7A 179.7(5) . . . . ?
C9A C5A C6A C10A -0.1(8) . . . . ?
C12C C8C C7C Co1C 126.0(5) . . . . ?
C12C C8C C7C C6C -178.5(5) . . . . ?
C12C C8C C7C C11C 1.3(8) . . . . ?
C19A C15A C14A Co2A -126.0(5) . . . . ?
C19A C15A C14A C13A 179.6(4) . . . . ?
C19A C15A C14A C18A 1.4(8) . . . . ?
C23C C24C C25C F4C -179.7(5) . . . . ?
C23C C24C C25C C26C -1.1(9) . . . . ?
C12D C8D C7D Co1D 123.8(6) . . . . ?
C12D C8D C7D C6D 179.5(5) . . . . ?
C12D C8D C7D C11D -1.0(9) . . . . ?
C9D C5D C6D Co1D -124.6(5) . . . . ?
C9D C5D C6D C7D 178.8(5) . . . . ?
C9D C5D C6D C10D -0.1(9) . . . . ?
C25C C24C C23C F2C -178.6(5) . . . . ?
C25C C24C C23C C22C 2.1(9) . . . . ?
C18D C14D C15D Co2D 125.6(5) . . . . ?
C18D C14D C15D C16D -178.5(5) . . . . ?
C18D C14D C15D C19D 1.3(8) . . . . ?
C11B C7B C6B Co1B 125.5(6) . . . . ?
C11B C7B C6B C5B -178.8(5) . . . . ?
C11B C7B C6B C10B 0.5(8) . . . . ?
C11D C7D C6D Co1D 125.2(6) . . . . ?
C11D C7D C6D C5D -178.3(6) . . . . ?
C11D C7D C6D C10D 0.6(10) . . . . ?


_ins_header                      
;
TITL RMK_209_D_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  15.120766  21.767457  23.853686 100.2834 104.7802  91.0781
ZERR    8.00   0.000108   0.000176   0.000174   0.0006   0.0006   0.0006
LATT  1
SFAC C H O F Co As Au
UNIT 256.00 192.00 32.00 80.00 16.00 16.00 16.00
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 5.472
_oxdiff_exptl_absorpt_empirical_full_min 0.649
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/diethyl ether'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_213_a_scale
_database_code_depnum_ccdc_archive 'CCDC 2130785'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H21 As Co O4 P'
_chemical_formula_sum            'C12 H21 As Co O4 P'
_chemical_formula_weight         394.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H42As2Co2O8P2
_chemical_oxdiff_usercomment     'pentane at -30'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.19800(10)
_cell_length_b                   14.8986(2)
_cell_length_c                   26.2475(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.0710(10)
_cell_angle_gamma                90
_cell_volume                     3181.45(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21894
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6290
_cell_measurement_theta_min      4.4970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.788
_exptl_absorpt_correction_T_max  0.37651
_exptl_absorpt_correction_T_min  0.29678
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 6 -4 0.0781
-2 9 0 0.0733
3 -8 -1 0.0843
-2 -9 3 0.0800
0 1 -17 0.0409
1 -1 16 0.0147
-4 -6 3 0.1067

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.075
_exptl_crystal_size_rad          0.072
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
3.9910 6.1951 -4.3566 0.5629 0.1070 -0.8196
-2.1380 8.8518 0.2107 0.9349 0.1735 0.3097
3.2469 -7.6652 -1.3278 -0.8328 -0.1539 -0.5317
-1.5101 -9.1856 2.8419 -0.9080 -0.1702 0.3828
-0.1213 1.1582 -16.7294 0.0246 0.9917 -0.1261
0.8372 -1.0539 16.2611 -0.0252 -0.9996 -0.0091
-4.2180 -5.8054 3.4597 -0.5253 -0.0398 0.8500

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42721
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.369
_diffrn_reflns_theta_min         3.393
_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 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -22.00   1.00    1.50    --  -36.95  19.00 150.00   30
  2  ω    -13.00  27.00   1.00    1.50    --  -36.95  57.00 -60.00   40
  3  ω    -63.00 -27.00   1.00    1.50    --  -36.95  19.00  60.00   36
  4  ω     -7.00  32.00   1.00    1.50    --  -36.95  19.00 150.00   39
  5  ω    -13.00  33.00   1.00    1.50    --  -36.95  19.00  60.00   46
  6  ω    -58.00 -20.00   1.00    1.50    --  -36.95 -38.00  60.00   38
  7  ω     37.00  79.00   1.00    1.50    --   36.95-125.00-120.00   42
  8  ω     46.00  84.00   1.00    1.50    --   36.95  19.00  90.00   38
  9  ω     24.00  53.00   1.00    1.50    --   36.95  19.00 -30.00   29
 10  ω      6.00  31.00   1.00    1.50    --   36.95 -99.00 -90.00   25
 11  ω      8.00  40.00   1.00    1.50    --   36.95  19.00  90.00   32
 12  ω     20.00  52.00   1.00    1.50    --   36.95  57.00  30.00   32
 13  ω     74.00 106.00   1.00    1.50    --   36.95  19.00-150.00   32
 14  ω     23.00  58.00   1.00    1.50    --   36.95  57.00-150.00   35
 15  ω     20.00 104.00   1.00    1.50    --   36.95  57.00  90.00   84
 16  ω     30.00  89.00   1.00    1.50    --   36.95-125.00  90.00   59
 17  ω     51.00  76.00   1.00    1.50    --   36.95 -99.00  90.00   25
 18  ω     19.00  59.00   1.00    1.50    --   36.95 -77.00 -90.00   40
 19  ω    -29.00  -3.00   1.00    1.50    --   36.95 -57.00  60.00   26
 20  ω      7.00  34.00   1.00    1.50    --   36.95 -99.00 -60.00   27
 21  ω     71.00  98.00   1.00    1.50    --   36.95  19.00 -30.00   27
 22  ω     49.00  74.00   1.00    1.50    --   36.95 -99.00 -90.00   25
 23  ω     66.00 103.00   1.00    1.50    --   36.95  57.00-150.00   37
 24  ω     32.00  79.00   1.00    1.50    --   36.95-125.00 -90.00   47
 25  ω      7.00  32.00   1.00    1.50    --   36.95 -99.00  90.00   25
 26  ω     18.00  44.00   1.00    1.50    --   36.95 -57.00  60.00   26
 27  ω     41.00  67.00   1.00    1.50    --   36.95  19.00-150.00   26
 28  ω     93.00 119.00   1.00   10.00    --  111.00 -64.00   0.00   26
 29  ω     48.00  78.00   1.00   10.00    --  111.00 -64.00   0.00   30
 30  ω     62.00 102.00   1.00   10.00    --  111.00 -92.00 -90.00   40
 31  ω     83.00 109.00   1.00   10.00    --  111.00-111.00  90.00   26
 32  ω     99.00 143.00   1.00   10.00    --  111.00  38.00  30.00   44
 33  ω     89.00 151.00   1.00   10.00    --  111.00  25.00  90.00   62
 34  ω     58.00  84.00   1.00   10.00    --  111.00 -77.00  60.00   26
 35  ω     56.00  96.00   1.00   10.00    --  111.00 -92.00 -60.00   40
 36  ω     67.00 106.00   1.00   10.00    --  111.00 -92.00-120.00   39
 37  ω     43.00  89.00   1.00   10.00    --  111.00 -50.00   0.00   46
 38  ω    109.00 137.00   1.00   10.00    --  111.00 -77.00 -30.00   28
 39  ω    101.00 127.00   1.00   10.00    --  111.00 -25.00-180.00   26
 40  ω     42.00 131.00   1.00   10.00    --  111.00 -25.00  90.00   89
 41  ω     62.00  89.00   1.00   10.00    --  111.00 -82.00-151.09   27
 42  ω     56.00  90.00   1.00   10.00    --  111.00 -25.00-180.00   34
 43  ω     84.00 109.00   1.00   10.00    --  111.00-111.00-120.00   25
 44  ω     68.00 106.00   1.00   10.00    --  111.00-111.00-180.00   38
 45  ω     96.00 125.00   1.00   10.00    --  111.00 -38.00-120.00   29
 46  ω     55.00  84.00   1.00   10.00    --  111.00 -77.00 -30.00   29
 47  ω     42.00  88.00   1.00   10.00    --  111.00 -38.00-120.00   46
 48  ω    113.00 138.00   1.00   10.00    --  111.00 -77.00 -60.00   25
 49  ω     59.00 127.00   1.00   10.00    --  111.00 -50.00  60.00   68
 50  ω     45.00 103.00   1.00   10.00    --  111.00 -50.00 150.00   58
 51  ω     68.00  93.00   1.00   10.00    --  111.00 -25.00 120.00   25
 52  ω    129.00 177.00   1.00   10.00    --  111.00  25.00 120.00   48
 53  ω    125.00 176.00   1.00   10.00    --  111.00  64.00 150.00   51
 54  ω     90.00 127.00   1.00   10.00    --  111.00 -77.00  60.00   37
 55  ω     65.00 109.00   1.00   10.00    --  111.00-111.00  30.00   44
 56  ω     44.00  89.00   1.00   10.00    --  111.00 -50.00-150.00   45
 57  ω     59.00 138.00   1.00   10.00    --  111.00 -12.00 150.00   79
 58  ω     47.00  73.00   1.00   10.00    --  111.00 -50.00 -30.00   26
 59  ω     58.00 109.00   1.00   10.00    --  111.00-111.00 120.00   51
 60  ω    104.00 132.00   1.00   10.00    --  111.00  77.00-150.00   28
 61  ω    139.00 165.00   1.00   10.00    --  111.00 111.00-180.00   26
 62  ω    125.00 176.00   1.00   10.00    --  111.00  25.00-150.00   51
 63  ω    102.00 127.00   1.00   10.00    --  111.00 178.00-120.00   25
 64  ω     74.00 100.00   1.00   10.00    --  111.00 -92.00-180.00   26
 65  ω     66.00  91.00   1.00   10.00    --  111.00 178.00-120.00   25
 66  ω    107.00 132.00   1.00   10.00    --  111.00 -77.00  90.00   25
 67  ω     43.00  71.00   1.00   10.00    --  111.00 -38.00  90.00   28
 68  ω     71.00  98.00   1.00   10.00    --  111.00 -77.00  90.00   27
 69  ω     70.00 102.00   1.00   10.00    --  111.00-111.00  60.00   32
 70  ω     69.00  94.00   1.00   10.00    --  111.00 -92.00-150.00   25
 71  ω     84.00 109.00   1.00   10.00    --  111.00-111.00   0.00   25
 72  ω    118.00 143.00   1.00   10.00    --  111.00 111.00 120.00   25
 73  ω    153.00 178.00   1.00   10.00    --  111.00  25.00   0.00   25
 74  ω    123.00 149.00   1.00   10.00    --  111.00  77.00  90.00   26
 75  ω     97.00 123.00   1.00   10.00    --  111.00  25.00   0.00   26
 76  ω     43.00  70.00   1.00   10.00    --  111.00-111.00   0.00   27
 77  ω    103.00 130.00   1.00   10.00    --  111.00  25.00  30.00   27
 78  ω     68.00 134.00   1.00   10.00    --  111.00 -25.00   0.00   66
 79  ω    101.00 127.00   1.00   10.00    --  111.00 -82.00-151.09   26
 80  ω     57.00  83.00   1.00   10.00    --  111.00 -77.00 -60.00   26
 81  ω     74.00  99.00   1.00   10.00    --  111.00 -70.00   5.41   25
 82  ω     74.00  99.00   1.00   10.00    --  111.00 -77.00 150.00   25
 83  ω     83.00 108.00   1.00   10.00    --  111.00 -80.00 -66.60   25
;
_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      -0.0119695000
_diffrn_orient_matrix_UB_12      0.1025870000
_diffrn_orient_matrix_UB_13      0.0057186000
_diffrn_orient_matrix_UB_21      -0.0504881000
_diffrn_orient_matrix_UB_22      0.0087940000
_diffrn_orient_matrix_UB_23      -0.0583051000
_diffrn_orient_matrix_UB_31      -0.1821177000
_diffrn_orient_matrix_UB_32      -0.0091962000
_diffrn_orient_matrix_UB_33      0.0082194000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6086
_reflns_number_total             6425
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+6.1181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_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:
 C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C2B(H2BA,H2BB,H2BC), C4B(H4BA,H4BB,H4BC), C3(H3A,H3B,H3C),
  C12B(H12D,H12E,H12F), C3B(H3BA,H3BB,H3BC), C2(H2A,H2B,H2C), C9B(H9BA,H9BB,
 H9BC), C10B(H10D,H10E,H10F), C11B(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.93986(4) 0.45593(2) 0.86660(2) 0.02993(9) Uani 1 1 d . . . . .
As1B As 0.19871(5) 0.77775(3) 0.62673(2) 0.03625(10) Uani 1 1 d . . . . .
Co1 Co 0.94896(5) 0.61747(3) 0.86558(2) 0.02082(11) Uani 1 1 d . . . . .
Co1B Co 0.13919(6) 0.62010(3) 0.60948(2) 0.02265(11) Uani 1 1 d . . . . .
P1 P 0.82259(9) 0.69042(5) 0.80471(3) 0.02337(15) Uani 1 1 d . . . . .
P1B P 0.25419(9) 0.53128(5) 0.66487(3) 0.02425(15) Uani 1 1 d . . . . .
O2B O 0.1259(3) 0.46401(15) 0.68641(8) 0.0316(5) Uani 1 1 d . . . . .
O4 O 0.7181(3) 0.63991(15) 0.75793(8) 0.0289(4) Uani 1 1 d . . . . .
O3 O 0.6708(3) 0.75259(15) 0.81540(8) 0.0324(5) Uani 1 1 d . . . . .
O4B O 0.3650(3) 0.56757(16) 0.71467(8) 0.0319(5) Uani 1 1 d . . . . .
O3B O 0.3969(3) 0.46710(16) 0.64876(9) 0.0364(5) Uani 1 1 d . . . . .
O2 O 0.9416(3) 0.75615(16) 0.77836(9) 0.0360(5) Uani 1 1 d . . . . .
O1B O -0.1699(3) 0.52586(17) 0.59937(10) 0.0387(5) Uani 1 1 d . . . . .
O1 O 1.2579(3) 0.70715(17) 0.86183(10) 0.0388(5) Uani 1 1 d . . . . .
C6 C 0.7831(4) 0.5890(2) 0.91932(11) 0.0251(6) Uani 1 1 d . . . . .
C7 C 0.9481(4) 0.5878(2) 0.94363(11) 0.0260(6) Uani 1 1 d . . . . .
C8 C 1.0508(4) 0.5262(2) 0.92072(12) 0.0286(6) Uani 1 1 d . . . . .
C1 C 1.1309(4) 0.6733(2) 0.86226(11) 0.0275(6) Uani 1 1 d . . . . .
C5 C 0.7553(4) 0.5293(2) 0.87649(11) 0.0260(6) Uani 1 1 d . . . . .
C1B C -0.0453(4) 0.5631(2) 0.60453(11) 0.0277(6) Uani 1 1 d . . . . .
C7B C 0.2949(5) 0.6558(2) 0.55391(15) 0.0407(8) Uani 1 1 d . . . . .
C9 C 0.5898(4) 0.5177(2) 0.84592(12) 0.0329(7) Uani 1 1 d . . . . .
H9A H 0.603359 0.498715 0.811735 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.531630 0.573720 0.844479 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.528530 0.473180 0.861954 0.049 Uiso 1 1 calc GR . . . .
C4 C 0.7961(5) 0.5721(3) 0.73019(13) 0.0382(8) Uani 1 1 d . . . . .
H4A H 0.713996 0.539455 0.708412 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.855721 0.531515 0.754076 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.870719 0.600073 0.709583 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.6487(4) 0.6435(2) 0.93801(13) 0.0340(7) Uani 1 1 d . . . . .
H10A H 0.695689 0.694004 0.957241 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.589257 0.607028 0.959603 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.575088 0.664357 0.909168 0.051 Uiso 1 1 calc GR . . . .
C11 C 1.0112(4) 0.6452(3) 0.98888(12) 0.0361(7) Uani 1 1 d . . . . .
H11A H 1.101126 0.681200 0.980353 0.054 Uiso 1 1 calc GR . . . .
H11B H 1.048169 0.607495 1.017656 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.924680 0.683593 0.997534 0.054 Uiso 1 1 calc GR . . . .
C6B C 0.1274(5) 0.6769(3) 0.53675(13) 0.0410(8) Uani 1 1 d . . . . .
C12 C 1.2306(4) 0.5148(3) 0.94023(14) 0.0388(8) Uani 1 1 d . . . . .
H12A H 1.241364 0.481871 0.971901 0.058 Uiso 1 1 calc GR . . . .
H12B H 1.280776 0.572746 0.945898 0.058 Uiso 1 1 calc GR . . . .
H12C H 1.283998 0.482533 0.915295 0.058 Uiso 1 1 calc GR . . . .
C8B C 0.3509(4) 0.6965(2) 0.60203(13) 0.0312(7) Uani 1 1 d . . . . .
C2B C 0.1809(5) 0.3980(3) 0.72538(14) 0.0416(8) Uani 1 1 d . . . . .
H2BA H 0.267522 0.362576 0.714140 0.062 Uiso 1 1 calc GR . . . .
H2BB H 0.090661 0.359637 0.730989 0.062 Uiso 1 1 calc GR . . . .
H2BC H 0.220799 0.428019 0.756814 0.062 Uiso 1 1 calc GR . . . .
C5B C 0.0565(4) 0.7375(2) 0.56978(14) 0.0363(8) Uani 1 1 d . . . . .
C4B C 0.2960(5) 0.6299(3) 0.74808(13) 0.0404(8) Uani 1 1 d . . . . .
H4BA H 0.226255 0.671712 0.727851 0.061 Uiso 1 1 calc GR . . . .
H4BB H 0.382980 0.661892 0.768175 0.061 Uiso 1 1 calc GR . . . .
H4BC H 0.232591 0.597671 0.770487 0.061 Uiso 1 1 calc GR . . . .
C3 C 0.7028(5) 0.8240(3) 0.85247(14) 0.0452(9) Uani 1 1 d . . . . .
H3A H 0.762359 0.871234 0.838051 0.068 Uiso 1 1 calc GR . . . .
H3B H 0.766827 0.801239 0.882796 0.068 Uiso 1 1 calc GR . . . .
H3C H 0.600502 0.847133 0.861208 0.068 Uiso 1 1 calc GR . . . .
C12B C 0.5225(4) 0.6860(3) 0.62938(18) 0.0505(10) Uani 1 1 d . . . . .
H12D H 0.595525 0.725773 0.614408 0.076 Uiso 1 1 calc GR . . . .
H12E H 0.558307 0.625155 0.626104 0.076 Uiso 1 1 calc GR . . . .
H12F H 0.523067 0.700382 0.665056 0.076 Uiso 1 1 calc GR . . . .
C3B C 0.3587(6) 0.4129(3) 0.60371(16) 0.0575(12) Uani 1 1 d . . . . .
H3BA H 0.296950 0.447739 0.577264 0.086 Uiso 1 1 calc GR . . . .
H3BB H 0.294866 0.361940 0.611753 0.086 Uiso 1 1 calc GR . . . .
H3BC H 0.458815 0.392633 0.591955 0.086 Uiso 1 1 calc GR . . . .
C2 C 0.8766(5) 0.8127(3) 0.73561(16) 0.0522(10) Uani 1 1 d . . . . .
H2A H 0.931931 0.799287 0.706346 0.078 Uiso 1 1 calc GR . . . .
H2B H 0.893781 0.874594 0.744882 0.078 Uiso 1 1 calc GR . . . .
H2C H 0.761024 0.801548 0.727332 0.078 Uiso 1 1 calc GR . . . .
C9B C -0.1177(5) 0.7719(3) 0.5583(2) 0.0698(16) Uani 1 1 d . . . . .
H9BA H -0.153907 0.794561 0.589296 0.105 Uiso 1 1 calc GR . . . .
H9BB H -0.188556 0.723848 0.545059 0.105 Uiso 1 1 calc GR . . . .
H9BC H -0.121341 0.819200 0.533366 0.105 Uiso 1 1 calc GR . . . .
C10B C 0.0337(8) 0.6401(4) 0.48842(15) 0.0776(18) Uani 1 1 d . . . . .
H10D H 0.087522 0.587000 0.478132 0.116 Uiso 1 1 calc GR . . . .
H10E H 0.030055 0.684250 0.461680 0.116 Uiso 1 1 calc GR . . . .
H10F H -0.076187 0.625413 0.494575 0.116 Uiso 1 1 calc GR . . . .
C11B C 0.4030(7) 0.6013(3) 0.5246(2) 0.0707(15) Uani 1 1 d . . . . .
H11D H 0.482724 0.570303 0.548118 0.106 Uiso 1 1 calc GR . . . .
H11E H 0.458405 0.639991 0.503072 0.106 Uiso 1 1 calc GR . . . .
H11F H 0.337839 0.558445 0.503750 0.106 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4081(6) . ?
As1 C8 1.904(3) . ?
As1 C5 1.910(3) . ?
As1B Co1B 2.4300(6) . ?
As1B C8B 1.908(3) . ?
As1B C5B 1.877(4) . ?
Co1 P1 2.0976(8) . ?
Co1 C6 2.119(3) . ?
Co1 C7 2.097(3) . ?
Co1 C8 2.084(3) . ?
Co1 C1 1.719(3) . ?
Co1 C5 2.107(3) . ?
Co1B P1B 2.1015(8) . ?
Co1B C1B 1.726(3) . ?
Co1B C7B 2.121(3) . ?
Co1B C6B 2.079(3) . ?
Co1B C8B 2.105(3) . ?
Co1B C5B 2.105(3) . ?
P1 O4 1.596(2) . ?
P1 O3 1.604(2) . ?
P1 O2 1.599(2) . ?
P1B O2B 1.605(2) . ?
P1B O4B 1.592(2) . ?
P1B O3B 1.607(2) . ?
O2B C2B 1.450(4) . ?
O4 C4 1.441(4) . ?
O3 C3 1.444(4) . ?
O4B C4B 1.440(4) . ?
O3B C3B 1.435(5) . ?
O2 C2 1.451(4) . ?
O1B C1B 1.155(4) . ?
O1 C1 1.159(4) . ?
C6 C7 1.423(4) . ?
C6 C5 1.429(4) . ?
C6 C10 1.499(4) . ?
C7 C8 1.428(4) . ?
C7 C11 1.503(4) . ?
C8 C12 1.509(4) . ?
C5 C9 1.499(4) . ?
C7B C6B 1.427(5) . ?
C7B C8B 1.426(5) . ?
C7B C11B 1.484(6) . ?
C6B C5B 1.425(6) . ?
C6B C10B 1.503(5) . ?
C8B C12B 1.507(5) . ?
C5B C9B 1.512(5) . ?

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 56.35(9) . . ?
C8 As1 C5 84.12(13) . . ?
C5 As1 Co1 57.01(9) . . ?
C8B As1B Co1B 56.52(10) . . ?
C5B As1B Co1B 56.78(10) . . ?
C5B As1B C8B 83.97(15) . . ?
P1 Co1 As1 120.88(3) . . ?
P1 Co1 C6 108.28(8) . . ?
P1 Co1 C5 96.70(9) . . ?
C6 Co1 As1 76.64(8) . . ?
C7 Co1 As1 76.97(9) . . ?
C7 Co1 P1 142.44(9) . . ?
C7 Co1 C6 39.44(11) . . ?
C7 Co1 C5 69.05(11) . . ?
C8 Co1 As1 49.50(9) . . ?
C8 Co1 P1 170.11(9) . . ?
C8 Co1 C6 69.03(12) . . ?
C8 Co1 C7 39.93(12) . . ?
C8 Co1 C5 75.11(12) . . ?
C1 Co1 As1 120.80(11) . . ?
C1 Co1 P1 93.50(10) . . ?
C1 Co1 C6 139.69(13) . . ?
C1 Co1 C7 105.01(13) . . ?
C1 Co1 C8 94.29(13) . . ?
C1 Co1 C5 168.89(13) . . ?
C5 Co1 As1 49.50(8) . . ?
C5 Co1 C6 39.53(11) . . ?
P1B Co1B As1B 114.65(3) . . ?
P1B Co1B C7B 112.14(11) . . ?
P1B Co1B C8B 95.75(9) . . ?
P1B Co1B C5B 162.83(11) . . ?
C1B Co1B As1B 130.08(11) . . ?
C1B Co1B P1B 93.23(10) . . ?
C1B Co1B C7B 131.89(15) . . ?
C1B Co1B C6B 100.95(14) . . ?
C1B Co1B C8B 169.87(13) . . ?
C1B Co1B C5B 98.39(13) . . ?
C7B Co1B As1B 76.23(11) . . ?
C6B Co1B As1B 76.31(11) . . ?
C6B Co1B P1B 149.04(12) . . ?
C6B Co1B C7B 39.70(15) . . ?
C6B Co1B C8B 68.92(14) . . ?
C6B Co1B C5B 39.80(16) . . ?
C8B Co1B As1B 49.11(9) . . ?
C8B Co1B C7B 39.44(14) . . ?
C8B Co1B C5B 73.95(12) . . ?
C5B Co1B As1B 48.25(10) . . ?
C5B Co1B C7B 68.65(14) . . ?
O4 P1 Co1 120.64(9) . . ?
O4 P1 O3 92.99(12) . . ?
O4 P1 O2 104.74(13) . . ?
O3 P1 Co1 119.15(9) . . ?
O2 P1 Co1 112.11(9) . . ?
O2 P1 O3 104.48(13) . . ?
O2B P1B Co1B 112.29(8) . . ?
O2B P1B O3B 104.54(13) . . ?
O4B P1B Co1B 121.08(10) . . ?
O4B P1B O2B 104.79(12) . . ?
O4B P1B O3B 93.30(12) . . ?
O3B P1B Co1B 118.15(9) . . ?
C2B O2B P1B 120.8(2) . . ?
C4 O4 P1 119.3(2) . . ?
C3 O3 P1 117.6(2) . . ?
C4B O4B P1B 119.4(2) . . ?
C3B O3B P1B 117.4(2) . . ?
C2 O2 P1 120.3(2) . . ?
C7 C6 Co1 69.42(16) . . ?
C7 C6 C5 113.3(3) . . ?
C7 C6 C10 123.8(3) . . ?
C5 C6 Co1 69.77(16) . . ?
C5 C6 C10 122.8(3) . . ?
C10 C6 Co1 131.8(2) . . ?
C6 C7 Co1 71.14(16) . . ?
C6 C7 C8 113.4(3) . . ?
C6 C7 C11 124.3(3) . . ?
C8 C7 Co1 69.55(17) . . ?
C8 C7 C11 122.3(3) . . ?
C11 C7 Co1 127.6(2) . . ?
As1 C8 Co1 74.15(10) . . ?
C7 C8 As1 114.5(2) . . ?
C7 C8 Co1 70.51(17) . . ?
C7 C8 C12 122.1(3) . . ?
C12 C8 As1 123.3(3) . . ?
C12 C8 Co1 126.9(2) . . ?
O1 C1 Co1 176.1(3) . . ?
As1 C5 Co1 73.49(10) . . ?
C6 C5 As1 114.2(2) . . ?
C6 C5 Co1 70.70(17) . . ?
C6 C5 C9 122.6(3) . . ?
C9 C5 As1 122.8(2) . . ?
C9 C5 Co1 130.3(2) . . ?
O1B C1B Co1B 177.5(3) . . ?
C6B C7B Co1B 68.60(19) . . ?
C6B C7B C11B 124.8(4) . . ?
C8B C7B Co1B 69.68(19) . . ?
C8B C7B C6B 112.2(3) . . ?
C8B C7B C11B 123.0(4) . . ?
C11B C7B Co1B 131.9(3) . . ?
C7B C6B Co1B 71.70(19) . . ?
C7B C6B C10B 123.9(4) . . ?
C5B C6B Co1B 71.06(18) . . ?
C5B C6B C7B 113.4(3) . . ?
C5B C6B C10B 122.7(4) . . ?
C10B C6B Co1B 126.0(3) . . ?
As1B C8B Co1B 74.37(10) . . ?
C7B C8B As1B 114.8(2) . . ?
C7B C8B Co1B 70.88(19) . . ?
C7B C8B C12B 123.9(3) . . ?
C12B C8B As1B 121.0(3) . . ?
C12B C8B Co1B 129.2(2) . . ?
As1B C5B Co1B 74.97(11) . . ?
C6B C5B As1B 115.3(2) . . ?
C6B C5B Co1B 69.13(19) . . ?
C6B C5B C9B 122.7(4) . . ?
C9B C5B As1B 121.9(3) . . ?
C9B C5B Co1B 128.2(3) . . ?



_ins_header                      
;
TITL RMK_213_A_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   8.197976  14.898604  26.247506  90.0000  97.0714  90.0000
ZERR    4.00   0.000093   0.000205   0.000339   0.0000   0.0011   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H O P Co As
UNIT 96.00 168.00 32.00 8.00 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 2.651
_oxdiff_exptl_absorpt_empirical_full_min 0.615
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetramethylsilane'
_chemical_properties_physical    Air-sensitive
