# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_247_a_scale
_audit_block_doi                 10.5517/ccdc.csd.cc2f0plr
_database_code_depnum_ccdc_archive 'CCDC 2234994'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01364B 2023
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2023-01-08 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-01-08
_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         'C25 H18 As Co3 Mo O11'
_chemical_formula_sum            'C25 H18 As Co3 Mo O11'
_chemical_formula_weight         842.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H18As1Mo1O11Co3
_chemical_oxdiff_usercomment     'DCM/hexane evap -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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   30.0109(4)
_cell_length_b                   11.14800(10)
_cell_length_c                   17.8024(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.5150(10)
_cell_angle_gamma                90
_cell_volume                     5855.98(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9326
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6050
_cell_measurement_theta_min      4.2270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.264
_exptl_absorpt_correction_T_max  0.17627
_exptl_absorpt_correction_T_min  0.07636
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -3 -10 0.1102
-1 -6 7 0.1073
-3 7 -1 0.0965
-7 3 10 0.1181
-19 1 -1 0.0576
19 -1 1 0.0576
7 7 -1 0.0755

_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.115
_exptl_crystal_size_rad          0.107
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.4700 -3.1320 -10.0814 0.4586 0.3185 -0.8296
-1.4234 -5.6564 7.1833 -0.7604 -0.5226 -0.3856
-2.7918 7.0957 -1.2184 0.4663 0.3187 0.8253
-7.4495 2.6809 10.4262 -0.5050 -0.3503 0.7888
-18.5155 0.9272 -1.2251 -0.4560 0.8393 0.2961
18.5155 -0.9272 1.2251 0.4560 -0.8393 -0.2961
6.8919 6.7648 -0.9334 0.7314 -0.0938 0.6755

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17415
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.828
_diffrn_reflns_theta_min         4.239
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  29.00   1.00    5.00    --  -36.95  57.00 150.00   41
  2  ω    -12.00  13.00   1.00    5.00    --   36.95 -77.00-180.00   25
  3  ω    -16.00  61.00   1.00    5.00    --   36.95 -77.00  90.00   77
  4  ω     15.00  41.00   1.00    5.00    --   36.95-107.00-100.00   26
  5  ω      2.00  53.00   1.00    5.00    --   36.95 -57.00-150.00   51
  6  ω      6.00  55.00   1.00    5.00    --   36.95 -77.00 150.00   49
  7  ω      9.00  34.00   1.00    5.00    --   36.95 -99.00   0.00   25
  8  ω     45.00  76.00   1.00    5.00    --   36.95 -99.00   0.00   31
  9  ω     49.00  77.00   1.00    5.00    --   36.95-107.00-100.00   28
 10  ω     32.00  59.00   1.00    5.00    --   36.95-125.00  60.00   27
 11  ω     24.00  58.00   1.00    5.00    --   36.95 -77.00-180.00   34
 12  ω     56.00 100.00   1.00    5.00    --   36.95  57.00 -60.00   44
 13  ω    147.00 178.00   1.00   25.00    --  111.00  50.00 -90.00   31
 14  ω    101.00 126.00   1.00   25.00    --  111.00 -42.00 118.00   25
 15  ω     94.00 144.00   1.00   25.00    --  111.00  50.00 -90.00   50
 16  ω     97.00 123.00   1.00   25.00    --  111.00 -77.00 -60.00   26
 17  ω    104.00 163.00   1.00   25.00    --  111.00  77.00   0.00   59
 18  ω    132.00 167.00   1.00   25.00    --  111.00  25.00 -30.00   35
 19  ω     67.00  95.00   1.00   25.00    --  111.00-111.00 -60.00   28
 20  ω     44.00 120.00   1.00   25.00    --  111.00 -50.00 -30.00   76
 21  ω     44.00 100.00   1.00   25.00    --  111.00 -50.00 120.00   56
 22  ω     94.00 142.00   1.00   25.00    --  111.00  25.00-150.00   48
 23  ω    113.00 142.00   1.00   25.00    --  111.00  77.00 -30.00   29
 24  ω     76.00 112.00   1.00   25.00    --  111.00 178.00  30.00   36
 25  ω     65.00  91.00   1.00   25.00    --  111.00 -77.00 -90.00   26
 26  ω    127.00 159.00   1.00   25.00    --  111.00 111.00 -90.00   32
 27  ω     46.00 106.00   1.00   25.00    --  111.00-111.00 120.00   60
 28  ω     44.00  69.00   1.00   25.00    --  111.00 -92.00-180.00   25
 29  ω     51.00  86.00   1.00   25.00    --  111.00 -92.00  60.00   35
 30  ω     62.00  88.00   1.00   25.00    --  111.00-111.00  30.00   26
 31  ω     45.00  71.00   1.00   25.00    --  111.00 -38.00  60.00   26
 32  ω     94.00 162.00   1.00   25.00    --  111.00  25.00-120.00   68
 33  ω     94.00 119.00   1.00   25.00    --  111.00  25.00 -30.00   25
 34  ω     51.00  90.00   1.00   25.00    --  111.00 -45.00 -68.64   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0310805000
_diffrn_orient_matrix_UB_12      0.0703325000
_diffrn_orient_matrix_UB_13      -0.0443137000
_diffrn_orient_matrix_UB_21      -0.0400258000
_diffrn_orient_matrix_UB_22      0.0176989000
_diffrn_orient_matrix_UB_23      -0.0667455000
_diffrn_orient_matrix_UB_31      -0.0125161000
_diffrn_orient_matrix_UB_32      0.1176399000
_diffrn_orient_matrix_UB_33      0.0364689000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_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                5676
_reflns_number_total             5839
_reflns_odcompleteness_completeness 97.59
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+6.1070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C25(H25), C24(H24), C22(H22)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_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
Mo1 Mo 0.67694(2) 0.84471(2) 0.76963(2) 0.03087(8) Uani 1 1 d . . . . .
As1 As 0.62675(2) 0.81729(2) 0.63010(2) 0.02465(8) Uani 1 1 d . . . . .
Co1 Co 0.65081(2) 0.72597(4) 0.52155(3) 0.02803(11) Uani 1 1 d . . . . .
Co3 Co 0.64640(2) 0.50465(5) 0.50826(3) 0.04018(13) Uani 1 1 d . . . . .
Co2 Co 0.58985(2) 0.62965(6) 0.42846(3) 0.04118(14) Uani 1 1 d . . . . .
O5 O 0.71252(8) 0.5951(2) 0.64049(14) 0.0436(5) Uani 1 1 d . . . . .
O11 O 0.58413(8) 0.8950(2) 0.43746(14) 0.0427(5) Uani 1 1 d . . . . .
O4 O 0.72675(8) 0.8749(2) 0.49930(15) 0.0430(5) Uani 1 1 d . . . . .
O3 O 0.65695(10) 0.5677(2) 0.76808(17) 0.0530(6) Uani 1 1 d . . . . .
O9 O 0.49978(9) 0.6313(2) 0.4732(2) 0.0591(8) Uani 1 1 d . . . . .
O1 O 0.74397(9) 0.9274(3) 0.66348(16) 0.0613(8) Uani 1 1 d . . . . .
O7 O 0.71900(10) 0.3590(3) 0.46837(19) 0.0621(8) Uani 1 1 d . . . . .
O2 O 0.77209(10) 0.7404(4) 0.8397(2) 0.0778(11) Uani 1 1 d . . . . .
C16 C 0.60534(9) 0.9780(2) 0.60383(16) 0.0294(5) Uani 1 1 d . . . . .
C5 C 0.68465(10) 0.6108(3) 0.58695(18) 0.0336(6) Uani 1 1 d . . . . .
C13 C 0.56585(9) 0.7773(3) 0.64334(16) 0.0294(5) Uani 1 1 d . . . . .
O8 O 0.57484(11) 0.3723(3) 0.4052(3) 0.0914(15) Uani 1 1 d . . . . .
O6 O 0.61571(17) 0.3673(3) 0.6304(3) 0.0853(13) Uani 1 1 d . . . . .
C4 C 0.69639(10) 0.8193(3) 0.50942(17) 0.0321(6) Uani 1 1 d . . . . .
C14 C 0.53927(9) 0.8750(3) 0.62887(17) 0.0306(5) Uani 1 1 d . . . . .
C3 C 0.66431(11) 0.6680(3) 0.76497(19) 0.0394(7) Uani 1 1 d . . . . .
C11 C 0.60147(10) 0.8062(3) 0.45886(17) 0.0352(6) Uani 1 1 d . . . . .
C15 C 0.56089(10) 0.9860(3) 0.60685(17) 0.0319(6) Uani 1 1 d . . . . .
C20 C 0.63527(11) 1.0715(3) 0.5790(2) 0.0386(6) Uani 1 1 d . . . . .
H20A H 0.651634 1.112218 0.622991 0.058 Uiso 1 1 calc R U . . .
H20B H 0.617071 1.128243 0.546238 0.058 Uiso 1 1 calc R U . . .
H20C H 0.656313 1.034047 0.551642 0.058 Uiso 1 1 calc R U . . .
C12 C 0.65391(11) 0.6263(3) 0.43622(19) 0.0397(7) Uani 1 1 d . . . . .
H12 H 0.673058 0.630036 0.397192 0.048 Uiso 1 1 calc R U . . .
C17 C 0.55310(11) 0.6554(3) 0.6681(2) 0.0382(6) Uani 1 1 d . . . . .
H17A H 0.568342 0.595126 0.643760 0.057 Uiso 1 1 calc R U . . .
H17B H 0.520924 0.644747 0.653908 0.057 Uiso 1 1 calc R U . . .
H17C H 0.561876 0.648400 0.722559 0.057 Uiso 1 1 calc R U . . .
C7 C 0.69046(13) 0.4152(3) 0.4841(2) 0.0475(8) Uani 1 1 d . . . . .
C9 C 0.53453(12) 0.6313(3) 0.4563(2) 0.0452(8) Uani 1 1 d . . . . .
C2 C 0.73752(12) 0.7764(4) 0.8155(2) 0.0523(9) Uani 1 1 d . . . . .
C18 C 0.49015(10) 0.8773(3) 0.6360(2) 0.0426(7) Uani 1 1 d . . . . .
H18A H 0.481751 0.800756 0.653778 0.064 Uiso 1 1 calc R U . . .
H18B H 0.471879 0.894253 0.587032 0.064 Uiso 1 1 calc R U . . .
H18C H 0.485439 0.938448 0.671724 0.064 Uiso 1 1 calc R U . . .
C1 C 0.71825(10) 0.8955(3) 0.69907(19) 0.0412(7) Uani 1 1 d . . . . .
C23 C 0.68263(13) 1.0177(4) 0.8433(2) 0.0561(10) Uani 1 1 d . . . . .
H23 H 0.708794 1.064130 0.849937 0.067 Uiso 1 1 calc R U . . .
C21 C 0.61318(11) 0.9460(4) 0.7960(2) 0.0470(8) Uani 1 1 d . . . . .
H21 H 0.585014 0.936201 0.764666 0.056 Uiso 1 1 calc R U . . .
O10 O 0.56766(18) 0.6723(6) 0.2645(2) 0.1135(19) Uani 1 1 d . . . . .
C25 C 0.62998(13) 0.8763(4) 0.8603(2) 0.0485(8) Uani 1 1 d . . . . .
H25 H 0.615149 0.813554 0.879892 0.058 Uiso 1 1 calc R U . . .
C8 C 0.59316(13) 0.4569(4) 0.4321(3) 0.0616(12) Uani 1 1 d . . . . .
C19 C 0.53339(11) 1.0988(3) 0.5893(2) 0.0439(7) Uani 1 1 d . . . . .
H19A H 0.523342 1.125924 0.634639 0.066 Uiso 1 1 calc R U . . .
H19B H 0.507571 1.082700 0.550172 0.066 Uiso 1 1 calc R U . . .
H19C H 0.551730 1.159771 0.572018 0.066 Uiso 1 1 calc R U . . .
C24 C 0.67440(13) 0.9204(4) 0.8900(2) 0.0536(9) Uani 1 1 d . . . . .
H24 H 0.694240 0.890635 0.932119 0.064 Uiso 1 1 calc R U . . .
C22 C 0.64500(14) 1.0318(4) 0.7862(2) 0.0529(9) Uani 1 1 d . . . . .
H22 H 0.641650 1.089278 0.747684 0.063 Uiso 1 1 calc R U . . .
C6 C 0.62701(15) 0.4217(3) 0.5830(3) 0.0569(10) Uani 1 1 d . . . . .
C10 C 0.57627(16) 0.6556(6) 0.3280(3) 0.0701(14) Uani 1 1 d . . . . .


_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
Mo1 As1 2.6770(4) . ?
Mo1 C3 2.005(4) . ?
Mo1 C2 2.003(4) . ?
Mo1 C1 2.001(3) . ?
Mo1 C23 2.321(4) . ?
Mo1 C21 2.342(3) . ?
Mo1 C25 2.355(3) . ?
Mo1 C24 2.316(3) . ?
Mo1 C22 2.337(4) . ?
As1 Co1 2.4086(5) . ?
As1 C16 1.932(3) . ?
As1 C13 1.937(3) . ?
Co1 Co3 2.4799(7) . ?
Co1 Co2 2.4778(7) . ?
Co1 C5 1.899(3) . ?
Co1 C4 1.763(3) . ?
Co1 C11 1.906(3) . ?
Co1 C12 1.898(3) . ?
Co3 Co2 2.4413(8) . ?
Co3 C5 2.023(3) . ?
Co3 C12 1.908(4) . ?
Co3 C7 1.771(4) . ?
Co3 C8 1.971(4) . ?
Co3 C6 1.802(4) . ?
Co2 C11 2.054(3) . ?
Co2 C12 1.902(3) . ?
Co2 C9 1.818(4) . ?
Co2 C8 1.929(5) . ?
Co2 C10 1.784(5) . ?
O5 C5 1.161(4) . ?
O11 C11 1.151(4) . ?
O4 C4 1.143(4) . ?
O3 C3 1.144(5) . ?
O9 C9 1.137(5) . ?
O1 C1 1.141(4) . ?
O7 C7 1.136(5) . ?
O2 C2 1.122(5) . ?
C16 C15 1.348(4) . ?
C16 C20 1.495(4) . ?
C13 C14 1.347(4) . ?
C13 C17 1.499(4) . ?
O8 C8 1.150(5) . ?
O6 C6 1.140(6) . ?
C14 C15 1.482(4) . ?
C14 C18 1.503(4) . ?
C15 C19 1.506(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C12 H12 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.415(6) . ?
C23 C22 1.384(6) . ?
C21 H21 0.9300 . ?
C21 C25 1.400(6) . ?
C21 C22 1.385(6) . ?
O10 C10 1.128(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.428(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Mo1 As1 77.25(9) . . ?
C3 Mo1 C23 146.46(14) . . ?
C3 Mo1 C21 109.07(14) . . ?
C3 Mo1 C25 92.45(13) . . ?
C3 Mo1 C24 110.99(16) . . ?
C3 Mo1 C22 143.47(14) . . ?
C2 Mo1 As1 130.57(12) . . ?
C2 Mo1 C3 78.11(16) . . ?
C2 Mo1 C23 96.76(18) . . ?
C2 Mo1 C21 144.66(14) . . ?
C2 Mo1 C25 112.91(16) . . ?
C2 Mo1 C24 86.66(15) . . ?
C2 Mo1 C22 130.60(17) . . ?
C1 Mo1 As1 76.00(9) . . ?
C1 Mo1 C3 112.70(14) . . ?
C1 Mo1 C2 75.13(15) . . ?
C1 Mo1 C23 97.46(14) . . ?
C1 Mo1 C21 127.74(15) . . ?
C1 Mo1 C25 154.82(14) . . ?
C1 Mo1 C24 127.33(15) . . ?
C1 Mo1 C22 98.18(15) . . ?
C23 Mo1 As1 126.17(13) . . ?
C23 Mo1 C21 57.64(13) . . ?
C23 Mo1 C25 58.66(13) . . ?
C23 Mo1 C22 34.57(16) . . ?
C21 Mo1 As1 84.20(8) . . ?
C21 Mo1 C25 34.68(15) . . ?
C25 Mo1 As1 110.32(11) . . ?
C24 Mo1 As1 142.35(9) . . ?
C24 Mo1 C23 35.53(16) . . ?
C24 Mo1 C21 58.21(12) . . ?
C24 Mo1 C25 35.60(14) . . ?
C24 Mo1 C22 58.32(15) . . ?
C22 Mo1 As1 92.56(11) . . ?
C22 Mo1 C21 34.45(14) . . ?
C22 Mo1 C25 57.97(14) . . ?
Co1 As1 Mo1 126.330(15) . . ?
C16 As1 Mo1 102.99(9) . . ?
C16 As1 Co1 109.44(9) . . ?
C16 As1 C13 87.91(12) . . ?
C13 As1 Mo1 107.28(9) . . ?
C13 As1 Co1 115.33(8) . . ?
As1 Co1 Co3 118.58(2) . . ?
As1 Co1 Co2 115.28(2) . . ?
Co2 Co1 Co3 59.00(2) . . ?
C5 Co1 As1 89.94(9) . . ?
C5 Co1 Co3 53.04(10) . . ?
C5 Co1 Co2 111.35(10) . . ?
C5 Co1 C11 161.39(14) . . ?
C4 Co1 As1 101.64(10) . . ?
C4 Co1 Co3 127.21(9) . . ?
C4 Co1 Co2 131.95(10) . . ?
C4 Co1 C5 97.71(13) . . ?
C4 Co1 C11 100.86(13) . . ?
C4 Co1 C12 95.45(15) . . ?
C11 Co1 As1 87.53(9) . . ?
C11 Co1 Co3 112.88(10) . . ?
C11 Co1 Co2 53.99(10) . . ?
C12 Co1 As1 162.79(11) . . ?
C12 Co1 Co3 49.51(11) . . ?
C12 Co1 Co2 49.39(10) . . ?
C12 Co1 C5 89.77(14) . . ?
C12 Co1 C11 87.27(14) . . ?
Co2 Co3 Co1 60.46(2) . . ?
C5 Co3 Co1 48.58(8) . . ?
C5 Co3 Co2 108.39(8) . . ?
C12 Co3 Co1 49.17(10) . . ?
C12 Co3 Co2 50.05(10) . . ?
C12 Co3 C5 85.87(13) . . ?
C12 Co3 C8 84.84(19) . . ?
C7 Co3 Co1 123.65(14) . . ?
C7 Co3 Co2 130.58(13) . . ?
C7 Co3 C5 98.22(15) . . ?
C7 Co3 C12 92.96(17) . . ?
C7 Co3 C8 103.18(16) . . ?
C7 Co3 C6 104.27(19) . . ?
C8 Co3 Co1 110.92(14) . . ?
C8 Co3 Co2 50.49(14) . . ?
C8 Co3 C5 157.04(14) . . ?
C6 Co3 Co1 117.33(12) . . ?
C6 Co3 Co2 116.04(15) . . ?
C6 Co3 C5 90.44(17) . . ?
C6 Co3 C12 162.73(15) . . ?
C6 Co3 C8 92.2(2) . . ?
Co3 Co2 Co1 60.54(2) . . ?
C11 Co2 Co1 48.65(9) . . ?
C11 Co2 Co3 109.09(9) . . ?
C12 Co2 Co1 49.23(10) . . ?
C12 Co2 Co3 50.26(11) . . ?
C12 Co2 C11 83.05(13) . . ?
C12 Co2 C8 86.15(16) . . ?
C9 Co2 Co1 114.39(12) . . ?
C9 Co2 Co3 114.81(13) . . ?
C9 Co2 C11 92.19(14) . . ?
C9 Co2 C12 160.35(16) . . ?
C9 Co2 C8 92.57(16) . . ?
C8 Co2 Co1 112.52(13) . . ?
C8 Co2 Co3 52.01(13) . . ?
C8 Co2 C11 160.49(16) . . ?
C10 Co2 Co1 127.31(19) . . ?
C10 Co2 Co3 133.10(16) . . ?
C10 Co2 C11 96.1(2) . . ?
C10 Co2 C12 96.83(19) . . ?
C10 Co2 C9 102.6(2) . . ?
C10 Co2 C8 101.3(2) . . ?
C15 C16 As1 109.8(2) . . ?
C15 C16 C20 128.2(3) . . ?
C20 C16 As1 121.8(2) . . ?
Co1 C5 Co3 78.38(12) . . ?
O5 C5 Co1 146.1(3) . . ?
O5 C5 Co3 135.5(2) . . ?
C14 C13 As1 109.2(2) . . ?
C14 C13 C17 128.0(3) . . ?
C17 C13 As1 122.8(2) . . ?
O4 C4 Co1 176.2(3) . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 C18 123.6(3) . . ?
C15 C14 C18 119.4(3) . . ?
O3 C3 Mo1 174.8(3) . . ?
Co1 C11 Co2 77.35(12) . . ?
O11 C11 Co1 148.6(3) . . ?
O11 C11 Co2 133.8(3) . . ?
C16 C15 C14 116.1(3) . . ?
C16 C15 C19 123.8(3) . . ?
C14 C15 C19 120.1(3) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Co1 C12 Co3 81.32(13) . . ?
Co1 C12 Co2 81.38(12) . . ?
Co1 C12 H12 131.5 . . ?
Co3 C12 H12 131.5 . . ?
Co2 C12 Co3 79.69(14) . . ?
Co2 C12 H12 131.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C7 Co3 179.2(4) . . ?
O9 C9 Co2 179.3(4) . . ?
O2 C2 Mo1 177.7(4) . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C1 Mo1 174.9(3) . . ?
Mo1 C23 H23 120.5 . . ?
C24 C23 Mo1 72.1(2) . . ?
C24 C23 H23 125.9 . . ?
C22 C23 Mo1 73.3(2) . . ?
C22 C23 H23 125.9 . . ?
C22 C23 C24 108.2(3) . . ?
Mo1 C21 H21 120.7 . . ?
C25 C21 Mo1 73.18(19) . . ?
C25 C21 H21 125.3 . . ?
C22 C21 Mo1 72.6(2) . . ?
C22 C21 H21 125.3 . . ?
C22 C21 C25 109.4(3) . . ?
Mo1 C25 H25 122.1 . . ?
C21 C25 Mo1 72.15(18) . . ?
C21 C25 H25 126.8 . . ?
C21 C25 C24 106.5(3) . . ?
C24 C25 Mo1 70.72(19) . . ?
C24 C25 H25 126.8 . . ?
Co2 C8 Co3 77.50(15) . . ?
O8 C8 Co3 140.7(4) . . ?
O8 C8 Co2 141.8(4) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Mo1 C24 H24 119.5 . . ?
C23 C24 Mo1 72.4(2) . . ?
C23 C24 C25 107.4(4) . . ?
C23 C24 H24 126.3 . . ?
C25 C24 Mo1 73.68(19) . . ?
C25 C24 H24 126.3 . . ?
Mo1 C22 H22 120.9 . . ?
C23 C22 Mo1 72.1(2) . . ?
C23 C22 C21 108.5(4) . . ?
C23 C22 H22 125.7 . . ?
C21 C22 Mo1 73.0(2) . . ?
C21 C22 H22 125.7 . . ?
O6 C6 Co3 178.2(4) . . ?
O10 C10 Co2 179.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 C23 C24 C25 -65.9(3) . . . . ?
Mo1 C23 C22 C21 64.4(3) . . . . ?
Mo1 C21 C25 C24 62.8(2) . . . . ?
Mo1 C21 C22 C23 -63.8(3) . . . . ?
Mo1 C25 C24 C23 65.1(3) . . . . ?
As1 Co1 C5 Co3 126.83(7) . . . . ?
As1 Co1 C5 O5 -55.3(4) . . . . ?
As1 Co1 C12 Co3 -51.0(4) . . . . ?
As1 Co1 C12 Co2 29.8(4) . . . . ?
As1 C16 C15 C14 0.2(3) . . . . ?
As1 C16 C15 C19 -179.8(3) . . . . ?
As1 C13 C14 C15 0.2(3) . . . . ?
As1 C13 C14 C18 -178.1(2) . . . . ?
Co3 Co1 C5 O5 177.9(5) . . . . ?
Co3 Co1 C12 Co2 80.79(12) . . . . ?
Co2 Co1 C5 Co3 9.57(10) . . . . ?
Co2 Co1 C5 O5 -172.5(4) . . . . ?
Co2 Co1 C12 Co3 -80.79(12) . . . . ?
C5 Co1 C12 Co3 38.09(12) . . . . ?
C5 Co1 C12 Co2 118.88(13) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 C19 179.6(3) . . . . ?
C4 Co1 C5 Co3 -131.43(11) . . . . ?
C4 Co1 C5 O5 46.5(4) . . . . ?
C4 Co1 C12 Co3 135.82(12) . . . . ?
C4 Co1 C12 Co2 -143.39(13) . . . . ?
C11 Co1 C5 Co3 44.8(4) . . . . ?
C11 Co1 C5 O5 -137.3(5) . . . . ?
C11 Co1 C12 Co3 -123.53(13) . . . . ?
C11 Co1 C12 Co2 -42.74(13) . . . . ?
C20 C16 C15 C14 175.8(3) . . . . ?
C20 C16 C15 C19 -4.1(5) . . . . ?
C12 Co1 C5 Co3 -35.96(12) . . . . ?
C12 Co1 C5 O5 141.9(4) . . . . ?
C17 C13 C14 C15 178.6(3) . . . . ?
C17 C13 C14 C18 0.2(5) . . . . ?
C18 C14 C15 C16 178.1(3) . . . . ?
C18 C14 C15 C19 -2.0(4) . . . . ?
C21 C25 C24 Mo1 -63.8(2) . . . . ?
C21 C25 C24 C23 1.3(4) . . . . ?
C25 C21 C22 Mo1 64.4(2) . . . . ?
C25 C21 C22 C23 0.6(4) . . . . ?
C24 C23 C22 Mo1 -64.1(3) . . . . ?
C24 C23 C22 C21 0.3(4) . . . . ?
C22 C23 C24 Mo1 64.9(3) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C21 C25 Mo1 -64.0(2) . . . . ?
C22 C21 C25 C24 -1.2(4) . . . . ?


_ins_header                      
;
TITL RMK_247_A_scale in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  30.010917  11.147985  17.802448  90.0000 100.5149  90.0000
ZERR    8.00   0.000364   0.000125   0.000229   0.0000   0.0012   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Co As Mo
UNIT 200.00 144.00 88.00 24.00 8.00 8.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.610
_oxdiff_exptl_absorpt_empirical_full_min 0.585
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
####################################################################### 
# 
# 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_219_d_scaletwin_twin1_hklf4
_audit_block_doi                 10.5517/ccdc.csd.cc2b0ftm
_database_code_depnum_ccdc_archive 'CCDC 2145380'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01364B 2023
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-29
_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         'C23 H22 As Fe Mo O5, F6 P'
_chemical_formula_sum            'C23 H22 As F6 Fe Mo O5 P'
_chemical_formula_weight         750.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         Mo1Fe1As1P1F6C20H15O3
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.6104(11)
_cell_length_b                   14.7837(7)
_cell_length_c                   13.7151(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.707(8)
_cell_angle_gamma                90
_cell_volume                     2711.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4668
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8380
_cell_measurement_theta_min      4.4080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5784
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.580
_diffrn_reflns_theta_min         4.202
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -37.00   1.00   12.00    --  -36.18 -38.00 -90.00   61
  2  ω     29.00  88.00   1.00   12.00    --   36.18-125.00 -30.00   59
  3  ω     39.00  91.00   1.00   12.00    --   36.18  57.00-150.00   52
  4  ω     48.00  89.00   1.00   12.00    --   36.18-125.00-180.00   41
  5  ω    -33.00  54.00   1.00   12.00    --   36.18 -38.00  90.00   87
  6  ω     18.00 104.00   1.00   12.00    --   36.18  19.00 -60.00   86
  7  ω     17.00 105.00   1.00   12.00    --   36.18  38.00  30.00   88
  8  ω      7.00  63.00   1.00   12.00    --   36.18 -99.00  60.00   56
  9  ω     42.00 125.00   1.00   25.00    --  109.99 -45.00-180.00   83
 10  ω     42.00 126.00   1.00   25.00    --  109.99 -45.00  90.00   84
 11  ω     58.00 129.00   1.00   25.00    --  109.99 -77.00-120.00   71
 12  ω     43.00 127.00   1.00   25.00    --  109.99 -45.00 -90.00   84
 13  ω     47.00 109.00   1.00   25.00    --  109.99-111.00-120.00   62
 14  ω     41.00 109.00   1.00   25.00    --  109.99-111.00  60.00   68
 15  ω     43.00 106.00   1.00   25.00    --  109.99 -95.00 120.00   63
 16  ω    111.00 165.00   1.00   25.00    --  109.99  45.00 150.00   54
 17  ω     46.00 126.00   1.00   25.00    --  109.99 -45.00   0.00   80
 18  ω     41.00 178.00   1.00   25.00    --  109.99   0.00 120.00  137
;
_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      -0.0816773000
_diffrn_orient_matrix_UB_12      0.0507882000
_diffrn_orient_matrix_UB_13      0.0421939000
_diffrn_orient_matrix_UB_21      0.0580234000
_diffrn_orient_matrix_UB_22      -0.0161091000
_diffrn_orient_matrix_UB_23      0.1062231000
_diffrn_orient_matrix_UB_31      0.0566214000
_diffrn_orient_matrix_UB_32      0.0895878000
_diffrn_orient_matrix_UB_33      -0.0048010000
_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                4066
_reflns_number_total             5784
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (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         2.537
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1458P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2143
_refine_special_details          'Refined as a 3-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.47(7)
 0.35(3) 0.18(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C16(H16), C13(H13), C12(H12), C19(H19), C22(H22),
 C14(H14), C23(H23), C15(H15)
3.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), 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
Mo1 Mo 0.17673(8) 0.25351(6) 0.55931(8) 0.0524(3) Uani 1 1 d . . . . .
As1 As 0.05183(9) 0.24001(6) 0.68296(8) 0.0391(3) Uani 1 1 d . . . . .
Fe1 Fe -0.01811(17) 0.09970(10) 0.72457(17) 0.0516(5) Uani 1 1 d . . . . .
P1 P 0.0708(2) 0.2515(2) 0.1618(3) 0.0586(7) Uani 1 1 d . . . . .
F2 F 0.1050(9) 0.1773(6) 0.0899(8) 0.101(3) Uani 1 1 d . . . . .
F1 F 0.1428(7) 0.3240(6) 0.1269(8) 0.096(3) Uani 1 1 d . . . . .
F6 F 0.1553(8) 0.2164(7) 0.2462(7) 0.096(3) Uani 1 1 d . . . . .
C6 C -0.0414(10) 0.3900(7) 0.7245(9) 0.046(3) Uani 1 1 d . . . . .
F3 F -0.0048(8) 0.1816(6) 0.1928(9) 0.093(3) Uani 1 1 d . . . . .
O5 O 0.1510(9) -0.0066(7) 0.6867(9) 0.089(3) Uani 1 1 d . . . . .
O4 O -0.1422(10) 0.0610(8) 0.5288(9) 0.098(4) Uani 1 1 d . . . . .
C4 C 0.1006(9) 0.3105(7) 0.7977(9) 0.050(3) Uani 1 1 d . . . . .
F4 F 0.0415(10) 0.3219(5) 0.2358(9) 0.109(3) Uani 1 1 d . . . . .
C8 C 0.1962(10) 0.2867(10) 0.8696(11) 0.067(4) Uani 1 1 d . . . . .
H8A H 0.181990 0.280077 0.935206 0.101 Uiso 1 1 calc R U . . .
H8B H 0.244460 0.334086 0.869488 0.101 Uiso 1 1 calc R U . . .
H8C H 0.222668 0.230953 0.849497 0.101 Uiso 1 1 calc R U . . .
O3 O 0.3059(8) 0.1387(8) 0.7287(9) 0.084(3) Uani 1 1 d . . . . .
C17 C -0.0906(10) 0.0802(9) 0.5996(11) 0.069(4) Uani 1 1 d . . . . .
F5 F -0.0159(8) 0.2859(8) 0.0768(9) 0.112(4) Uani 1 1 d . . . . .
C7 C -0.0552(8) 0.3242(8) 0.6489(9) 0.049(2) Uani 1 1 d . . . . .
C20 C -0.0056(14) 0.1215(13) 0.8761(11) 0.088(5) Uani 1 1 d . . . . .
H20 H 0.049271 0.147598 0.916950 0.105 Uiso 1 1 calc R U . . .
C9 C 0.0484(15) 0.4474(8) 0.8872(11) 0.078(4) Uani 1 1 d . . . . .
H9A H 0.036373 0.509150 0.866814 0.118 Uiso 1 1 calc R U . . .
H9B H 0.116326 0.440899 0.921239 0.118 Uiso 1 1 calc R U . . .
H9C H 0.003881 0.430676 0.930868 0.118 Uiso 1 1 calc R U . . .
C3 C 0.2553(11) 0.1780(11) 0.6667(12) 0.071(4) Uani 1 1 d . . . . .
C21 C -0.0192(11) 0.0313(10) 0.8578(10) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.024510 -0.014313 0.885041 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2639(14) 0.3834(9) 0.6120(13) 0.078(4) Uani 1 1 d . . . . .
H16 H 0.307042 0.383492 0.673198 0.094 Uiso 1 1 calc R U . . .
C13 C 0.1239(12) 0.3914(9) 0.4913(13) 0.074(4) Uani 1 1 d . . . . .
H13 H 0.058137 0.399763 0.459109 0.089 Uiso 1 1 calc R U . . .
O1 O 0.0018(12) 0.1512(10) 0.4261(10) 0.122(6) Uani 1 1 d . . . . .
C12 C 0.1610(13) 0.4073(8) 0.5923(12) 0.077(5) Uani 1 1 d . . . . .
H12 H 0.124585 0.429478 0.638214 0.093 Uiso 1 1 calc R U . . .
C19 C -0.0893(13) 0.1690(8) 0.8223(11) 0.072(4) Uani 1 1 d . . . . .
H19 H -0.100225 0.231136 0.822089 0.087 Uiso 1 1 calc R U . . .
C18 C 0.0844(11) 0.0367(7) 0.7047(11) 0.066(3) Uani 1 1 d . . . . .
C1 C 0.0635(12) 0.1845(10) 0.4757(12) 0.078(5) Uani 1 1 d . . . . .
C22 C -0.1098(10) 0.0183(9) 0.7912(12) 0.065(3) Uani 1 1 d . . . . .
H22 H -0.136248 -0.036898 0.766498 0.078 Uiso 1 1 calc R U . . .
C11 C -0.1357(9) 0.3162(9) 0.5581(10) 0.063(3) Uani 1 1 d . . . . .
H11A H -0.108235 0.289673 0.505135 0.095 Uiso 1 1 calc R U . . .
H11B H -0.161557 0.375165 0.538542 0.095 Uiso 1 1 calc R U . . .
H11C H -0.188617 0.278573 0.572647 0.095 Uiso 1 1 calc R U . . .
O2 O 0.2851(12) 0.1144(8) 0.4465(12) 0.112(4) Uani 1 1 d . . . . .
C14 C 0.2046(12) 0.3602(10) 0.4459(11) 0.067(4) Uani 1 1 d . . . . .
H14 H 0.201945 0.343789 0.379948 0.080 Uiso 1 1 calc R U . . .
C5 C 0.0296(10) 0.3840(8) 0.7929(11) 0.059(4) Uani 1 1 d . . . . .
C2 C 0.2475(16) 0.1577(11) 0.4888(16) 0.089(5) Uani 1 1 d . . . . .
C10 C -0.1240(11) 0.4601(9) 0.7284(13) 0.074(4) Uani 1 1 d . . . . .
H10A H -0.176033 0.453248 0.671117 0.112 Uiso 1 1 calc R U . . .
H10B H -0.096389 0.519890 0.729089 0.112 Uiso 1 1 calc R U . . .
H10C H -0.151270 0.450953 0.787379 0.112 Uiso 1 1 calc R U . . .
C23 C -0.1526(12) 0.1026(12) 0.7690(13) 0.081(4) Uani 1 1 d . . . . .
H23 H -0.212933 0.113713 0.726311 0.097 Uiso 1 1 calc R U . . .
C15 C 0.2865(13) 0.3599(10) 0.5211(12) 0.069(4) Uani 1 1 d . . . . .
H15 H 0.350629 0.345417 0.511918 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
Mo1 As1 2.6224(12) . ?
Mo1 C3 1.994(18) . ?
Mo1 C16 2.302(14) . ?
Mo1 C13 2.301(14) . ?
Mo1 C12 2.336(12) . ?
Mo1 C1 2.018(13) . ?
Mo1 C14 2.296(13) . ?
Mo1 C2 2.053(13) . ?
Mo1 C15 2.296(13) . ?
As1 Fe1 2.3951(19) . ?
As1 C4 1.901(11) . ?
As1 C7 1.907(12) . ?
Fe1 C17 1.835(15) . ?
Fe1 C20 2.079(15) . ?
Fe1 C21 2.091(13) . ?
Fe1 C19 2.066(11) . ?
Fe1 C18 1.741(13) . ?
Fe1 C22 2.065(13) . ?
Fe1 C23 2.035(16) . ?
P1 F2 1.601(11) . ?
P1 F1 1.585(9) . ?
P1 F6 1.561(8) . ?
P1 F3 1.572(9) . ?
P1 F4 1.556(9) . ?
P1 F5 1.580(10) . ?
C6 C7 1.409(16) . ?
C6 C5 1.219(19) . ?
C6 C10 1.538(15) . ?
O5 C18 1.173(16) . ?
O4 C17 1.124(17) . ?
C4 C8 1.521(16) . ?
C4 C5 1.446(18) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O3 C3 1.147(18) . ?
C7 C11 1.502(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.36(2) . ?
C20 C19 1.42(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C5 1.579(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.41(2) . ?
C16 H16 0.9300 . ?
C16 C12 1.42(2) . ?
C16 C15 1.38(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.40(2) . ?
C13 C14 1.44(2) . ?
O1 C1 1.094(17) . ?
C12 H12 0.9300 . ?
C19 H19 0.9300 . ?
C19 C23 1.42(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.39(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
O2 C2 1.058(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(19) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C23 H23 0.9300 . ?
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
C3 Mo1 As1 78.6(4) . . ?
C3 Mo1 C16 93.5(6) . . ?
C3 Mo1 C13 151.7(7) . . ?
C3 Mo1 C12 117.3(6) . . ?
C3 Mo1 C1 112.6(6) . . ?
C3 Mo1 C14 138.8(6) . . ?
C3 Mo1 C2 74.2(8) . . ?
C3 Mo1 C15 105.7(6) . . ?
C16 Mo1 As1 102.6(4) . . ?
C16 Mo1 C12 35.7(6) . . ?
C13 Mo1 As1 98.0(4) . . ?
C13 Mo1 C16 59.5(6) . . ?
C13 Mo1 C12 35.2(6) . . ?
C12 Mo1 As1 81.6(3) . . ?
C1 Mo1 As1 79.1(5) . . ?
C1 Mo1 C16 153.5(7) . . ?
C1 Mo1 C13 94.0(7) . . ?
C1 Mo1 C12 121.0(7) . . ?
C1 Mo1 C14 99.6(6) . . ?
C1 Mo1 C2 76.0(8) . . ?
C1 Mo1 C15 132.6(7) . . ?
C14 Mo1 As1 134.4(4) . . ?
C14 Mo1 C16 60.0(6) . . ?
C14 Mo1 C13 36.4(5) . . ?
C14 Mo1 C12 59.7(5) . . ?
C2 Mo1 As1 132.0(5) . . ?
C2 Mo1 C16 117.6(7) . . ?
C2 Mo1 C13 124.0(7) . . ?
C2 Mo1 C12 146.2(5) . . ?
C2 Mo1 C14 90.2(7) . . ?
C2 Mo1 C15 89.0(6) . . ?
C15 Mo1 As1 136.6(4) . . ?
C15 Mo1 C16 35.0(5) . . ?
C15 Mo1 C13 57.8(6) . . ?
C15 Mo1 C12 57.6(5) . . ?
C15 Mo1 C14 34.7(5) . . ?
Fe1 As1 Mo1 123.64(6) . . ?
C4 As1 Mo1 109.0(4) . . ?
C4 As1 Fe1 111.7(4) . . ?
C4 As1 C7 88.8(5) . . ?
C7 As1 Mo1 110.4(3) . . ?
C7 As1 Fe1 107.7(3) . . ?
C17 Fe1 As1 94.7(4) . . ?
C17 Fe1 C20 152.7(7) . . ?
C17 Fe1 C21 130.6(6) . . ?
C17 Fe1 C19 116.6(7) . . ?
C17 Fe1 C22 93.3(6) . . ?
C17 Fe1 C23 85.7(7) . . ?
C20 Fe1 As1 98.1(5) . . ?
C20 Fe1 C21 38.2(6) . . ?
C21 Fe1 As1 134.0(4) . . ?
C19 Fe1 As1 88.8(3) . . ?
C19 Fe1 C20 40.2(7) . . ?
C19 Fe1 C21 66.0(5) . . ?
C18 Fe1 As1 93.5(4) . . ?
C18 Fe1 C17 94.4(7) . . ?
C18 Fe1 C20 108.7(8) . . ?
C18 Fe1 C21 90.8(6) . . ?
C18 Fe1 C19 148.6(7) . . ?
C18 Fe1 C22 109.0(6) . . ?
C18 Fe1 C23 148.2(7) . . ?
C22 Fe1 As1 155.5(4) . . ?
C22 Fe1 C20 65.9(6) . . ?
C22 Fe1 C21 39.5(6) . . ?
C22 Fe1 C19 66.9(5) . . ?
C23 Fe1 As1 118.2(5) . . ?
C23 Fe1 C20 66.9(7) . . ?
C23 Fe1 C21 66.1(6) . . ?
C23 Fe1 C19 40.4(6) . . ?
C23 Fe1 C22 39.5(6) . . ?
F1 P1 F2 90.6(6) . . ?
F6 P1 F2 88.3(6) . . ?
F6 P1 F1 92.2(6) . . ?
F6 P1 F3 90.6(7) . . ?
F6 P1 F5 179.1(7) . . ?
F3 P1 F2 89.7(6) . . ?
F3 P1 F1 177.2(6) . . ?
F3 P1 F5 88.5(6) . . ?
F4 P1 F2 177.2(7) . . ?
F4 P1 F1 89.6(6) . . ?
F4 P1 F6 89.0(6) . . ?
F4 P1 F3 90.2(6) . . ?
F4 P1 F5 91.1(7) . . ?
F5 P1 F2 91.7(7) . . ?
F5 P1 F1 88.7(6) . . ?
C7 C6 C10 119.5(12) . . ?
C5 C6 C7 119.6(11) . . ?
C5 C6 C10 120.2(12) . . ?
C8 C4 As1 122.3(9) . . ?
C5 C4 As1 104.3(8) . . ?
C5 C4 C8 133.4(11) . . ?
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 . . ?
O4 C17 Fe1 171.1(13) . . ?
C6 C7 As1 106.2(8) . . ?
C6 C7 C11 129.9(11) . . ?
C11 C7 As1 123.9(9) . . ?
Fe1 C20 H20 125.0 . . ?
C21 C20 Fe1 71.4(8) . . ?
C21 C20 H20 125.7 . . ?
C21 C20 C19 108.6(14) . . ?
C19 C20 Fe1 69.4(8) . . ?
C19 C20 H20 125.7 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
O3 C3 Mo1 175.2(13) . . ?
Fe1 C21 H21 126.4 . . ?
C20 C21 Fe1 70.4(9) . . ?
C20 C21 H21 125.5 . . ?
C20 C21 C22 109.0(14) . . ?
C22 C21 Fe1 69.3(8) . . ?
C22 C21 H21 125.5 . . ?
Mo1 C16 H16 119.1 . . ?
C12 C16 Mo1 73.4(8) . . ?
C12 C16 H16 127.3 . . ?
C15 C16 Mo1 72.3(8) . . ?
C15 C16 H16 127.3 . . ?
C15 C16 C12 105.5(16) . . ?
Mo1 C13 H13 120.7 . . ?
C12 C13 Mo1 73.7(8) . . ?
C12 C13 H13 125.7 . . ?
C12 C13 C14 108.6(15) . . ?
C14 C13 Mo1 71.6(8) . . ?
C14 C13 H13 125.7 . . ?
Mo1 C12 H12 123.7 . . ?
C16 C12 Mo1 70.9(8) . . ?
C16 C12 H12 126.1 . . ?
C13 C12 Mo1 71.0(7) . . ?
C13 C12 C16 107.9(12) . . ?
C13 C12 H12 126.1 . . ?
Fe1 C19 H19 125.6 . . ?
C20 C19 Fe1 70.4(8) . . ?
C20 C19 H19 127.0 . . ?
C23 C19 Fe1 68.6(8) . . ?
C23 C19 C20 106.1(13) . . ?
C23 C19 H19 127.0 . . ?
O5 C18 Fe1 176.8(14) . . ?
O1 C1 Mo1 175.6(17) . . ?
Fe1 C22 H22 125.1 . . ?
C21 C22 Fe1 71.2(7) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 Fe1 69.1(8) . . ?
C23 C22 C21 107.6(13) . . ?
C23 C22 H22 126.2 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Mo1 C14 H14 119.9 . . ?
C13 C14 Mo1 72.0(8) . . ?
C13 C14 H14 127.6 . . ?
C15 C14 Mo1 72.6(8) . . ?
C15 C14 C13 104.7(15) . . ?
C15 C14 H14 127.6 . . ?
C6 C5 C4 121.2(11) . . ?
C6 C5 C9 124.8(13) . . ?
C4 C5 C9 113.8(13) . . ?
O2 C2 Mo1 173.2(18) . . ?
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 . . ?
Fe1 C23 H23 123.5 . . ?
C19 C23 Fe1 71.0(8) . . ?
C19 C23 H23 125.7 . . ?
C22 C23 Fe1 71.4(9) . . ?
C22 C23 C19 108.6(14) . . ?
C22 C23 H23 125.7 . . ?
Mo1 C15 H15 122.7 . . ?
C16 C15 Mo1 72.7(7) . . ?
C16 C15 H15 123.4 . . ?
C14 C15 Mo1 72.6(9) . . ?
C14 C15 C16 113.1(16) . . ?
C14 C15 H15 123.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 C16 C12 C13 -61.8(9) . . . . ?
Mo1 C16 C15 C14 61.8(12) . . . . ?
Mo1 C13 C12 C16 61.6(9) . . . . ?
Mo1 C13 C14 C15 -65.8(11) . . . . ?
Mo1 C14 C15 C16 -61.9(11) . . . . ?
As1 C4 C5 C6 -0.6(17) . . . . ?
As1 C4 C5 C9 174.2(10) . . . . ?
Fe1 C20 C21 C22 -58.6(11) . . . . ?
Fe1 C20 C19 C23 59.7(10) . . . . ?
Fe1 C21 C22 C23 -59.8(11) . . . . ?
Fe1 C19 C23 C22 61.8(11) . . . . ?
Fe1 C22 C23 C19 -61.6(10) . . . . ?
C8 C4 C5 C6 177.6(14) . . . . ?
C8 C4 C5 C9 -8(2) . . . . ?
C7 C6 C5 C4 0(2) . . . . ?
C7 C6 C5 C9 -174.0(12) . . . . ?
C20 C21 C22 Fe1 59.4(11) . . . . ?
C20 C21 C22 C23 -0.4(18) . . . . ?
C20 C19 C23 Fe1 -60.8(10) . . . . ?
C20 C19 C23 C22 1.0(17) . . . . ?
C21 C20 C19 Fe1 -60.9(10) . . . . ?
C21 C20 C19 C23 -1.3(17) . . . . ?
C21 C22 C23 Fe1 61.1(10) . . . . ?
C21 C22 C23 C19 -0.4(18) . . . . ?
C13 C14 C15 Mo1 65.3(9) . . . . ?
C13 C14 C15 C16 3.5(18) . . . . ?
C12 C16 C15 Mo1 -66.5(9) . . . . ?
C12 C16 C15 C14 -4.7(17) . . . . ?
C12 C13 C14 Mo1 65.0(9) . . . . ?
C12 C13 C14 C15 -0.8(16) . . . . ?
C19 C20 C21 Fe1 59.7(10) . . . . ?
C19 C20 C21 C22 1.1(17) . . . . ?
C14 C13 C12 Mo1 -63.6(9) . . . . ?
C14 C13 C12 C16 -1.9(14) . . . . ?
C5 C6 C7 As1 0.3(15) . . . . ?
C5 C6 C7 C11 179.8(13) . . . . ?
C10 C6 C7 As1 -170.6(9) . . . . ?
C10 C6 C7 C11 8.9(18) . . . . ?
C10 C6 C5 C4 171.0(11) . . . . ?
C10 C6 C5 C9 -3(2) . . . . ?
C15 C16 C12 Mo1 65.7(9) . . . . ?
C15 C16 C12 C13 3.9(14) . . . . ?

_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 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.613
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.47(7)
2 0.35(3)
3 0.18(6)

_twin_special_details            
;
Component 2 rotated by 179.7610° 
 around [0.70 -0.00 0.72] (reciprocal) or [0.71 -0.00 0.71] (direct)
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/Et2O'
_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_105_b_scale1
_database_code_depnum_ccdc_archive 'CCDC 2236821'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_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         'C16 H12 As'
_chemical_formula_sum            'C16 H12 As'
_chemical_formula_weight         279.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H12As1Cl1
_chemical_oxdiff_usercomment     'slow evap of CDCl3 at Rt overnight '
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.2484(13)
_cell_length_b                   7.16710(10)
_cell_length_c                   12.0812(7)
_cell_angle_alpha                90
_cell_angle_beta                 140.098(12)
_cell_angle_gamma                90
_cell_volume                     1180.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6577
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6100
_cell_measurement_theta_min      6.4790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.639
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.530
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -5 2 0.0329
2 4 -3 0.0373
-2 1 11 0.0796
2 0 -11 0.0767
-7 2 8 0.0297
7 -2 -8 0.0263

_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.062
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
-1.8206 -4.5156 1.8562 -0.2685 -0.3474 -0.8984
2.0302 4.4911 -3.0876 0.3271 0.4241 0.8444
-1.7573 0.5320 10.9361 -0.5080 -0.6653 0.5472
1.8772 -0.2624 -11.1103 0.5271 0.6900 -0.4960
-7.1950 1.6423 8.1113 -0.7867 0.6028 0.1332
7.0189 -1.9711 -8.2720 0.7744 -0.5937 -0.2185

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11177
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.649
_diffrn_reflns_theta_min         6.495
_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 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -13.00   1.00    2.00    --  -36.95  38.00   0.00   27
  2  ω    -72.00 -44.00   1.00    2.00    --  -36.95 -19.00-180.00   28
  3  ω     -2.00  24.00   1.00    2.00    --  -36.95  38.00   0.00   26
  4  ω   -105.00 -78.00   1.00    2.00    --  -36.95 -19.00-180.00   27
  5  ω    -28.00  36.00   1.00    2.00    --   36.95 -57.00  90.00   64
  6  ω    -28.00  54.00   1.00    2.00    --   36.95 -57.00 -60.00   82
  7  ω     21.00 101.00   1.00    2.00    --   36.95  57.00 -90.00   80
  8  ω     30.00  56.00   1.00    2.00    --   36.95-125.00 -90.00   26
  9  ω    -33.00  62.00   1.00    2.00    --   36.95 -19.00 120.00   95
 10  ω     18.00  74.00   1.00    2.00    --   36.95 -99.00-180.00   56
 11  ω     37.00  89.00   1.00    2.00    --   36.95-125.00  90.00   52
 12  ω     10.00  54.00   1.00    2.00    --   36.95 -38.00 -30.00   44
 13  ω     45.00  77.00   1.00    2.00    --   36.95-125.00 -30.00   32
 14  ω     49.00  90.00   1.00    3.00    --  111.00 -92.00 -90.00   41
 15  ω     44.00 128.00   1.00    3.00    --  111.00 -50.00 -90.00   84
 16  ω     42.00  88.00   1.00    3.00    --  111.00 -92.00 120.00   46
 17  ω    103.00 130.00   1.00    3.00    --  111.00 -64.00  90.00   27
 18  ω    100.00 136.00   1.00    3.00    --  111.00  25.00  90.00   36
 19  ω    143.00 170.00   1.00    3.00    --  111.00  25.00  60.00   27
 20  ω     95.00 132.00   1.00    3.00    --  111.00  50.00   0.00   37
 21  ω    104.00 130.00   1.00    3.00    --  111.00 -25.00  60.00   26
 22  ω     94.00 120.00   1.00    3.00    --  111.00 178.00  60.00   26
 23  ω     93.00 124.00   1.00    3.00    --  111.00  38.00 150.00   31
 24  ω    143.00 177.00   1.00    3.00    --  111.00  25.00  90.00   34
 25  ω     86.00 135.00   1.00    3.00    --  111.00  25.00  60.00   49
 26  ω     67.00 109.00   1.00    3.00    --  111.00-111.00  30.00   42
 27  ω     43.00 120.00   1.00    3.00    --  111.00 -25.00-180.00   77
 28  ω    134.00 162.00   1.00    3.00    --  111.00  50.00 -30.00   28
 29  ω     70.00  99.00   1.00    3.00    --  111.00 -64.00 -30.00   29
 30  ω     65.00  90.00   1.00    3.00    --  111.00 -50.00-150.00   25
 31  ω    108.00 134.00   1.00    3.00    --  111.00  25.00 120.00   26
 32  ω     60.00 109.00   1.00    3.00    --  111.00-111.00 120.00   49
 33  ω     84.00 109.00   1.00    3.00    --  111.00-111.00-120.00   25
 34  ω     81.00 108.00   1.00    3.00    --  111.00-111.00 -30.00   27
 35  ω     76.00 101.00   1.00    3.00    --  111.00 -92.00-180.00   25
 36  ω     45.00  99.00   1.00    3.00    --  111.00 -64.00 120.00   54
 37  ω     42.00  68.00   1.00    3.00    --  111.00-111.00-120.00   26
 38  ω    147.00 177.00   1.00    3.00    --  111.00  25.00 120.00   30
 39  ω    106.00 176.00   1.00    3.00    --  111.00  77.00 -60.00   70
 40  ω     58.00 102.00   1.00    3.00    --  111.00 -50.00   0.00   44
 41  ω     49.00 106.00   1.00    3.00    --  111.00 -92.00 -60.00   57
 42  ω     77.00 106.00   1.00    3.00    --  111.00-111.00-180.00   29
 43  ω    138.00 177.00   1.00    3.00    --  111.00  50.00   0.00   39
 44  ω    106.00 131.00   1.00    3.00    --  111.00 178.00  90.00   25
 45  ω     51.00  77.00   1.00    3.00    --  111.00 -50.00-180.00   26
 46  ω     52.00  78.00   1.00    3.00    --  111.00 -50.00 120.00   26
 47  ω     57.00 106.00   1.00    3.00    --  111.00-111.00 -90.00   49
 48  ω     84.00 110.00   1.00    3.00    --  111.00 -38.00  30.00   26
 49  ω     55.00 127.00   1.00    3.00    --  111.00 -32.00 -18.17   72
;
_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      0.0728561000
_diffrn_orient_matrix_UB_12      0.0155039000
_diffrn_orient_matrix_UB_13      -0.0354976000
_diffrn_orient_matrix_UB_21      -0.1638220000
_diffrn_orient_matrix_UB_22      0.1050607000
_diffrn_orient_matrix_UB_23      -0.0922671000
_diffrn_orient_matrix_UB_31      0.0858506000
_diffrn_orient_matrix_UB_32      0.1868512000
_diffrn_orient_matrix_UB_33      0.0547386000
_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                2251
_reflns_number_total             2383
_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 1.171.40.36a (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         0.339
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.054
_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     154
_refine_ls_number_reflns         2383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.074
_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)+(0.0348P)²+0.3989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0593
_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:
 C2(H2), C3(H3), C6(H6), C12(H12), C10(H10), C16(H16), C15(H15), C9(H9),
 C7(H7), C14(H14), C8(H8), C13(H13)
;
_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 0.50714(2) 0.33961(2) 0.54545(2) 0.02216(8) Uani 1 1 d . . . . .
C4 C 0.61628(11) 0.3915(2) 0.79354(19) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.42064(11) 0.3842(2) 0.5552(2) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.47523(12) 0.4191(2) 0.7200(2) 0.0263(3) Uani 1 1 d . . . . .
H2 H 0.446278 0.440122 0.749511 0.032 Uiso 1 1 calc R U . . .
C3 C 0.58041(12) 0.4222(2) 0.8481(2) 0.0261(3) Uani 1 1 d . . . . .
H3 H 0.621993 0.444409 0.963799 0.031 Uiso 1 1 calc R U . . .
C11 C 0.72028(12) 0.3720(2) 0.9043(2) 0.0230(3) Uani 1 1 d . . . . .
C5 C 0.31363(12) 0.3650(2) 0.4064(2) 0.0231(3) Uani 1 1 d . . . . .
C6 C 0.26724(12) 0.2680(2) 0.2578(2) 0.0251(3) Uani 1 1 d . . . . .
H6 H 0.304785 0.215110 0.252361 0.030 Uiso 1 1 calc R U . . .
C12 C 0.79382(12) 0.4457(2) 1.0723(2) 0.0262(3) Uani 1 1 d . . . . .
H12 H 0.776432 0.514122 1.111212 0.031 Uiso 1 1 calc R U . . .
C10 C 0.25469(12) 0.4441(2) 0.4096(2) 0.0275(3) Uani 1 1 d . . . . .
H10 H 0.283958 0.509497 0.506786 0.033 Uiso 1 1 calc R U . . .
C16 C 0.74935(12) 0.2746(2) 0.8486(2) 0.0266(3) Uani 1 1 d . . . . .
H16 H 0.701869 0.226993 0.736981 0.032 Uiso 1 1 calc R U . . .
C15 C 0.84794(13) 0.2480(2) 0.9572(2) 0.0307(4) Uani 1 1 d . . . . .
H15 H 0.865870 0.183515 0.917699 0.037 Uiso 1 1 calc R U . . .
C9 C 0.15348(13) 0.4264(2) 0.2701(2) 0.0307(4) Uani 1 1 d . . . . .
H9 H 0.115485 0.479922 0.274349 0.037 Uiso 1 1 calc R U . . .
C7 C 0.16559(13) 0.2500(2) 0.1182(2) 0.0296(3) Uani 1 1 d . . . . .
H7 H 0.135805 0.184722 0.020596 0.036 Uiso 1 1 calc R U . . .
C14 C 0.91982(13) 0.3173(2) 1.1244(2) 0.0309(4) Uani 1 1 d . . . . .
H14 H 0.985838 0.297085 1.198165 0.037 Uiso 1 1 calc R U . . .
C8 C 0.10852(13) 0.3288(2) 0.1238(2) 0.0311(4) Uani 1 1 d . . . . .
H8 H 0.040612 0.316587 0.030394 0.037 Uiso 1 1 calc R U . . .
C13 C 0.89205(12) 0.4174(2) 1.1804(2) 0.0294(3) Uani 1 1 d . . . . .
H13 H 0.939933 0.465877 1.291742 0.035 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
As1 As1 2.4642(3) 3_666 ?
As1 C4 1.9584(16) . ?
As1 C1 1.9559(16) . ?
C4 C3 1.355(2) . ?
C4 C11 1.469(2) . ?
C1 C2 1.353(2) . ?
C1 C5 1.466(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.443(2) . ?
C3 H3 0.9300 . ?
C11 C12 1.405(2) . ?
C11 C16 1.400(2) . ?
C5 C6 1.401(2) . ?
C5 C10 1.402(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.389(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.388(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.391(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.391(3) . ?
C8 H8 0.9300 . ?
C13 H13 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
C4 As1 As1 95.81(5) . 3_666 ?
C1 As1 As1 94.26(5) . 3_666 ?
C1 As1 C4 86.62(7) . . ?
C3 C4 As1 109.14(11) . . ?
C3 C4 C11 125.97(14) . . ?
C11 C4 As1 124.32(12) . . ?
C2 C1 As1 109.55(12) . . ?
C2 C1 C5 126.45(15) . . ?
C5 C1 As1 123.79(12) . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 117.07(15) . . ?
C3 C2 H2 121.5 . . ?
C4 C3 C2 117.53(14) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C12 C11 C4 120.60(15) . . ?
C16 C11 C4 121.33(14) . . ?
C16 C11 C12 118.03(15) . . ?
C6 C5 C1 121.48(15) . . ?
C6 C5 C10 118.08(15) . . ?
C10 C5 C1 120.44(15) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.73(15) . . ?
C7 C6 H6 119.6 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.57(16) . . ?
C13 C12 H12 119.7 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 121.02(16) . . ?
C9 C10 H10 119.5 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.08(15) . . ?
C15 C16 H16 119.5 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.26(16) . . ?
C14 C15 H15 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.23(16) . . ?
C8 C9 H9 119.9 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.38(16) . . ?
C8 C7 H7 119.8 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.28(16) . . ?
C13 C14 H14 120.4 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.56(16) . . ?
C7 C8 H8 120.2 . . ?
C12 C13 C14 120.74(16) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?

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 C4 C3 C2 -2.50(19) . . . . ?
As1 C4 C11 C12 167.53(12) . . . . ?
As1 C4 C11 C16 -14.6(2) . . . . ?
As1 C1 C2 C3 1.78(19) . . . . ?
As1 C1 C5 C6 16.7(2) . . . . ?
As1 C1 C5 C10 -163.33(12) . . . . ?
C4 C11 C12 C13 176.02(15) . . . . ?
C4 C11 C16 C15 -176.51(15) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C5 C6 C7 179.51(15) . . . . ?
C1 C5 C10 C9 -179.72(15) . . . . ?
C2 C1 C5 C6 -157.50(17) . . . . ?
C2 C1 C5 C10 22.4(2) . . . . ?
C3 C4 C11 C12 -22.1(2) . . . . ?
C3 C4 C11 C16 155.72(17) . . . . ?
C11 C4 C3 C2 -174.07(15) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C11 C16 C15 C14 0.3(3) . . . . ?
C5 C1 C2 C3 176.69(15) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C5 C10 C9 C8 0.1(3) . . . . ?
C6 C5 C10 C9 0.2(2) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C12 C11 C16 C15 1.4(2) . . . . ?
C10 C5 C6 C7 -0.4(2) . . . . ?
C10 C9 C8 C7 -0.2(3) . . . . ?
C16 C11 C12 C13 -1.9(2) . . . . ?
C16 C15 C14 C13 -1.5(3) . . . . ?
C15 C14 C13 C12 1.0(3) . . . . ?


_ins_header                      
;
TITL RMK_105_B_scale1 in P2(1)/a 
REM P2(1)/a (#14 in standard setting)
CELL 1.54184  12.081160   7.167101  21.248350  90.0000 140.0984  90.0000
ZERR    4.00   0.000720   0.000126   0.001297   0.0000   0.0122   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z 
SFAC C H Cl As
UNIT 64.00 48.00 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 1.336
_oxdiff_exptl_absorpt_empirical_full_min 0.876
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
####################################################################### 
# 
# 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_234_b_scale
_audit_block_doi                 10.5517/ccdc.csd.cc2b0fc5
_database_code_depnum_ccdc_archive 'CCDC 2145366'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01364B 2023
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-29
_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         'C21 H17 As Cr Mo O8'
_chemical_formula_sum            'C21 H17 As Cr Mo O8'
_chemical_formula_weight         620.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H24As1Mo1Mn1O5
_chemical_oxdiff_usercomment     'hot hexane recryst'
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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0861(3)
_cell_length_b                   10.5319(4)
_cell_length_c                   13.2660(5)
_cell_angle_alpha                77.541(3)
_cell_angle_beta                 70.581(3)
_cell_angle_gamma                61.676(3)
_cell_volume                     1167.06(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6590
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0550
_cell_measurement_theta_min      4.7690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.200
_exptl_absorpt_correction_T_max  0.52082
_exptl_absorpt_correction_T_min  0.47990
_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    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 4 2 0.0505
4 2 -5 0.0513
-3 -3 -8 0.0491
-6 -4 1 0.0513
2 2 9 0.0752
0 -6 -1 0.0239
0 6 1 0.0202
0 1 -8 0.0262

_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.044
_exptl_crystal_size_rad          0.047
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
6.4035 4.1635 1.8612 0.4583 -0.2827 -0.8426
3.8307 1.8281 -4.9007 -0.2230 0.1335 -0.9656
-2.8166 -2.6732 -8.4604 -0.8334 0.5088 -0.2158
-5.8615 -3.5254 0.8890 -0.2052 0.1283 0.9703
1.9252 2.1301 8.5324 0.7969 -0.4862 0.3586
0.3042 -5.8603 -0.5210 -0.6876 -0.7261 0.0092
-0.3042 5.8603 0.5210 0.6876 0.7261 -0.0092
0.0433 1.0938 -7.8516 -0.4345 0.6335 -0.6402

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11692
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.294
_diffrn_reflns_theta_min         3.541
_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 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -13.00   1.00    1.00    --  -36.63 125.00 120.00   71
  2  ω    -52.00   2.00   1.00    1.00    --  -36.63  38.00 120.00   54
  3  ω   -107.00  -7.00   1.00    1.00    --  -36.63 -19.00 -60.00  100
  4  ω     74.00 102.00   1.00    1.00    --   36.63  57.00 -90.00   28
  5  ω     22.00  99.00   1.00    1.00    --   36.63  57.00 120.00   77
  6  ω    -18.00  54.00   1.00    1.00    --   36.63 -77.00-120.00   72
  7  ω     36.00  88.00   1.00    1.00    --   36.63-125.00  30.00   52
  8  ω     54.00  98.00   1.00    2.00    --  109.00 -95.00  90.00   44
  9  ω     63.00  93.00   1.00    2.00    --  109.00 -95.00 -90.00   30
 10  ω     40.00 129.00   1.00    2.00    --  109.00 -30.00-150.00   89
 11  ω    104.00 161.00   1.00    2.00    --  109.00 111.00 150.00   57
 12  ω    152.00 178.00   1.00    2.00    --  109.00 111.00  60.00   26
 13  ω     40.00 120.00   1.00    2.00    --  109.00 -30.00  90.00   80
 14  ω     56.00  81.00   1.00    2.00    --  109.00-111.00  60.00   25
 15  ω     76.00 109.00   1.00    2.00    --  109.00-111.00 150.00   33
 16  ω     40.00 129.00   1.00    2.00    --  109.00 -30.00   0.00   89
 17  ω     41.00  72.00   1.00    2.00    --  109.00-111.00-120.00   31
 18  ω     80.00 109.00   1.00    2.00    --  109.00-111.00-150.00   29
 19  ω     80.00 108.00   1.00    2.00    --  109.00-111.00  30.00   28
 20  ω     67.00 108.00   1.00    2.00    --  109.00-111.00 -30.00   41
 21  ω    114.00 153.00   1.00    2.00    --  109.00  61.00 150.00   39
 22  ω     84.00 149.00   1.00    2.00    --  109.00  15.00 -30.00   65
 23  ω    118.00 151.00   1.00    2.00    --  109.00 111.00 120.00   33
 24  ω     42.00  70.00   1.00    2.00    --  109.00 -77.00  30.00   28
 25  ω     93.00 119.00   1.00    2.00    --  109.00 -77.00  30.00   26
 26  ω    128.00 154.00   1.00    2.00    --  109.00 111.00  90.00   26
 27  ω    120.00 145.00   1.00    2.00    --  109.00 178.00  90.00   25
 28  ω     75.00 106.00   1.00    2.00    --  109.00-111.00 -90.00   31
 29  ω     50.00  94.00   1.00    2.00    --  109.00 -15.00 -60.00   44
 30  ω    112.00 145.00   1.00    2.00    --  109.00 -15.00 -60.00   33
 31  ω     44.00  69.00   1.00    2.00    --  109.00 -95.00 -30.00   25
 32  ω     68.00 125.00   1.00    2.00    --  109.00 -77.00-180.00   57
 33  ω    100.00 126.00   1.00    2.00    --  109.00 -61.00  60.00   26
 34  ω     81.00 118.00   1.00    2.00    --  109.00 -61.00 -90.00   37
 35  ω     64.00 100.00   1.00    2.00    --  109.00 -95.00  60.00   36
 36  ω     84.00 109.00   1.00    2.00    --  109.00-111.00-180.00   25
 37  ω     95.00 172.00   1.00    2.00    --  109.00  45.00-120.00   77
 38  ω     42.00  67.00   1.00    2.00    --  109.00-111.00 -60.00   25
 39  ω     65.00  91.00   1.00    2.00    --  109.00 -61.00  60.00   26
 40  ω    145.00 170.00   1.00    2.00    --  109.00 111.00-120.00   25
 41  ω    144.00 169.00   1.00    2.00    --  109.00 111.00   0.00   25
 42  ω    116.00 141.00   1.00    2.00    --  109.00 178.00 -90.00   25
 43  ω     43.00  68.00   1.00    2.00    --  109.00 -77.00 120.00   25
 44  ω     79.00 104.00   1.00    2.00    --  109.00  15.00 -60.00   25
 45  ω    138.00 164.00   1.00    2.00    --  109.00  15.00 -60.00   26
 46  ω    128.00 166.00   1.00    2.00    --  109.00  77.00-180.00   38
;
_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      -0.0204483000
_diffrn_orient_matrix_UB_12      0.1099934000
_diffrn_orient_matrix_UB_13      0.0705547000
_diffrn_orient_matrix_UB_21      -0.1062168000
_diffrn_orient_matrix_UB_22      0.1240675000
_diffrn_orient_matrix_UB_23      -0.0639842000
_diffrn_orient_matrix_UB_31      -0.1439852000
_diffrn_orient_matrix_UB_32      -0.0160295000
_diffrn_orient_matrix_UB_33      0.0785120000
_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                4337
_reflns_number_total             4647
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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         0.957
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.043
_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)+(0.0408P)²+0.2024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C12(H12), C15(H15), C14(H14), C13(H13)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C11(H11a,H11b,H11c), C10(H10a,H10b,H10c), C9(H9a,H9b,H9c)
;
_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
Mo1 Mo 1.04763(2) 0.49886(2) 0.24558(2) 0.01941(7) Uani 1 1 d . . . . .
As1 As 0.78699(3) 0.74610(3) 0.25555(2) 0.01813(7) Uani 1 1 d . . . . .
Cr1 Cr 0.51253(4) 0.77059(4) 0.33086(3) 0.02138(10) Uani 1 1 d . . . . .
O7 O 0.5097(3) 0.8001(3) 0.55485(16) 0.0398(5) Uani 1 1 d . . . . .
O3 O 0.8450(2) 0.5115(3) 0.48419(15) 0.0367(5) Uani 1 1 d . . . . .
O1 O 0.8600(3) 0.4586(3) 0.11859(19) 0.0440(5) Uani 1 1 d . . . . .
O6 O 0.6228(3) 0.4465(2) 0.3807(2) 0.0488(6) Uani 1 1 d . . . . .
O8 O 0.4314(3) 1.0877(2) 0.2632(2) 0.0488(6) Uani 1 1 d . . . . .
O2 O 1.0897(3) 0.1807(2) 0.3168(2) 0.0524(6) Uani 1 1 d . . . . .
O4 O 0.1764(3) 0.8294(3) 0.4310(2) 0.0534(7) Uani 1 1 d . . . . .
O5 O 0.4812(4) 0.7333(4) 0.1203(2) 0.0635(8) Uani 1 1 d . . . . .
C5 C 0.8170(3) 0.9911(3) 0.2407(2) 0.0294(5) Uani 1 1 d . . . . .
C6 C 0.8056(3) 0.9799(3) 0.1343(2) 0.0300(6) Uani 1 1 d . . . . .
C3 C 0.9172(3) 0.5085(3) 0.3968(2) 0.0266(5) Uani 1 1 d . . . . .
C7 C 0.8028(3) 0.8591(3) 0.11994(19) 0.0263(5) Uani 1 1 d . . . . .
C16 C 1.2122(3) 0.5831(3) 0.2680(2) 0.0270(5) Uani 1 1 d . . . . .
H16 H 1.188885 0.625568 0.330104 0.032 Uiso 1 1 calc R . . . .
C21 C 0.4600(3) 0.9693(3) 0.2898(2) 0.0319(6) Uani 1 1 d . . . . .
C1 C 0.9273(3) 0.4754(3) 0.1645(2) 0.0300(5) Uani 1 1 d . . . . .
C19 C 0.5823(3) 0.5680(3) 0.3623(2) 0.0302(5) Uani 1 1 d . . . . .
C20 C 0.5155(3) 0.7891(3) 0.4692(2) 0.0269(5) Uani 1 1 d . . . . .
C4 C 0.8156(3) 0.8816(3) 0.3142(2) 0.0251(5) Uani 1 1 d . . . . .
C12 C 1.1666(3) 0.6563(3) 0.1736(2) 0.0272(5) Uani 1 1 d . . . . .
H12 H 1.107715 0.755395 0.163064 0.033 Uiso 1 1 calc R . . . .
C8 C 0.8286(3) 0.8632(3) 0.4268(2) 0.0314(6) Uani 1 1 d . . . . .
H8A H 0.726301 0.893214 0.475944 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.875542 0.921301 0.432430 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.892270 0.763444 0.443849 0.047 Uiso 1 1 calc GR . . . .
C15 C 1.2989(3) 0.4349(3) 0.2512(2) 0.0298(5) Uani 1 1 d . . . . .
H15 H 1.343299 0.362024 0.300252 0.036 Uiso 1 1 calc R . . . .
C2 C 1.0770(3) 0.2941(3) 0.2907(2) 0.0317(6) Uani 1 1 d . . . . .
C14 C 1.3067(3) 0.4158(3) 0.1460(2) 0.0320(6) Uani 1 1 d . . . . .
H14 H 1.356345 0.328280 0.114396 0.038 Uiso 1 1 calc R . . . .
C18 C 0.4976(4) 0.7483(4) 0.1981(2) 0.0368(6) Uani 1 1 d . . . . .
C13 C 1.2258(3) 0.5532(3) 0.0981(2) 0.0320(6) Uani 1 1 d . . . . .
H13 H 1.213666 0.572435 0.029069 0.038 Uiso 1 1 calc R . . . .
C17 C 0.3047(3) 0.8067(3) 0.3916(2) 0.0341(6) Uani 1 1 d . . . . .
C11 C 0.7891(4) 0.8235(4) 0.0212(2) 0.0377(6) Uani 1 1 d . . . . .
H11A H 0.809052 0.723869 0.027906 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.863939 0.840142 -0.040360 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.685583 0.883873 0.013100 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.7936(4) 1.1040(4) 0.0500(3) 0.0455(8) Uani 1 1 d . . . . .
H10A H 0.699954 1.188804 0.075460 0.068 Uiso 1 1 calc GR . . . .
H10B H 0.790476 1.079271 -0.014465 0.068 Uiso 1 1 calc GR . . . .
H10C H 0.882785 1.122760 0.035346 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.8291(4) 1.1201(4) 0.2603(3) 0.0481(8) Uani 1 1 d . . . . .
H9A H 0.917991 1.128104 0.208362 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.841114 1.108511 0.330966 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.735904 1.205975 0.253975 0.072 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
Mo1 As1 2.6703(3) . ?
Mo1 C3 1.993(3) . ?
Mo1 C16 2.338(2) . ?
Mo1 C1 1.990(3) . ?
Mo1 C12 2.355(2) . ?
Mo1 C15 2.316(2) . ?
Mo1 C2 2.013(3) . ?
Mo1 C14 2.318(2) . ?
Mo1 C13 2.354(2) . ?
As1 Cr1 2.5145(4) . ?
As1 C7 1.935(2) . ?
As1 C4 1.935(3) . ?
Cr1 C21 1.899(3) . ?
Cr1 C19 1.899(3) . ?
Cr1 C20 1.899(3) . ?
Cr1 C18 1.889(3) . ?
Cr1 C17 1.855(3) . ?
O7 C20 1.146(3) . ?
O3 C3 1.144(3) . ?
O1 C1 1.139(4) . ?
O6 C19 1.140(4) . ?
O8 C21 1.140(4) . ?
O2 C2 1.127(4) . ?
O4 C17 1.147(4) . ?
O5 C18 1.151(4) . ?
C5 C6 1.486(4) . ?
C5 C4 1.342(4) . ?
C5 C9 1.503(4) . ?
C6 C7 1.342(4) . ?
C6 C10 1.511(4) . ?
C7 C11 1.501(4) . ?
C16 C12 1.416(4) . ?
C16 C15 1.406(4) . ?
C4 C8 1.506(4) . ?
C12 C13 1.413(4) . ?
C15 C14 1.424(4) . ?
C14 C13 1.411(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Mo1 As1 73.01(7) . . ?
C3 Mo1 C16 97.44(10) . . ?
C3 Mo1 C12 120.60(10) . . ?
C3 Mo1 C15 106.90(10) . . ?
C3 Mo1 C2 76.04(12) . . ?
C3 Mo1 C14 141.04(10) . . ?
C3 Mo1 C13 154.75(11) . . ?
C16 Mo1 As1 99.81(7) . . ?
C16 Mo1 C12 35.11(9) . . ?
C16 Mo1 C13 58.51(9) . . ?
C1 Mo1 As1 73.73(8) . . ?
C1 Mo1 C3 104.01(11) . . ?
C1 Mo1 C16 154.35(10) . . ?
C1 Mo1 C12 119.58(10) . . ?
C1 Mo1 C15 143.04(11) . . ?
C1 Mo1 C2 77.63(11) . . ?
C1 Mo1 C14 108.51(10) . . ?
C1 Mo1 C13 97.85(10) . . ?
C12 Mo1 As1 82.23(6) . . ?
C15 Mo1 As1 134.91(7) . . ?
C15 Mo1 C16 35.16(10) . . ?
C15 Mo1 C12 58.47(9) . . ?
C15 Mo1 C14 35.80(10) . . ?
C15 Mo1 C13 58.79(9) . . ?
C2 Mo1 As1 130.56(8) . . ?
C2 Mo1 C16 121.82(11) . . ?
C2 Mo1 C12 147.20(10) . . ?
C2 Mo1 C15 90.60(10) . . ?
C2 Mo1 C14 90.43(10) . . ?
C2 Mo1 C13 121.59(11) . . ?
C14 Mo1 As1 136.63(7) . . ?
C14 Mo1 C16 58.92(10) . . ?
C14 Mo1 C12 58.46(10) . . ?
C14 Mo1 C13 35.15(10) . . ?
C13 Mo1 As1 101.75(8) . . ?
C13 Mo1 C12 34.92(10) . . ?
Cr1 As1 Mo1 125.646(14) . . ?
C7 As1 Mo1 109.88(7) . . ?
C7 As1 Cr1 109.33(7) . . ?
C7 As1 C4 88.01(12) . . ?
C4 As1 Mo1 106.27(8) . . ?
C4 As1 Cr1 111.22(7) . . ?
C21 Cr1 As1 82.71(8) . . ?
C21 Cr1 C19 174.86(12) . . ?
C19 Cr1 As1 92.63(8) . . ?
C20 Cr1 As1 90.17(7) . . ?
C20 Cr1 C21 92.37(12) . . ?
C20 Cr1 C19 89.81(12) . . ?
C18 Cr1 As1 93.74(9) . . ?
C18 Cr1 C21 89.58(14) . . ?
C18 Cr1 C19 88.56(13) . . ?
C18 Cr1 C20 175.83(11) . . ?
C17 Cr1 As1 174.05(9) . . ?
C17 Cr1 C21 92.49(12) . . ?
C17 Cr1 C19 92.29(12) . . ?
C17 Cr1 C20 86.50(12) . . ?
C17 Cr1 C18 89.74(13) . . ?
C6 C5 C9 119.7(3) . . ?
C4 C5 C6 116.2(2) . . ?
C4 C5 C9 124.1(3) . . ?
C5 C6 C10 119.5(3) . . ?
C7 C6 C5 117.0(2) . . ?
C7 C6 C10 123.5(3) . . ?
O3 C3 Mo1 178.5(2) . . ?
C6 C7 As1 108.79(19) . . ?
C6 C7 C11 127.1(2) . . ?
C11 C7 As1 123.5(2) . . ?
C12 C16 Mo1 73.07(14) . . ?
C15 C16 Mo1 71.55(15) . . ?
C15 C16 C12 107.9(2) . . ?
O8 C21 Cr1 178.4(3) . . ?
O1 C1 Mo1 178.4(3) . . ?
O6 C19 Cr1 179.1(3) . . ?
O7 C20 Cr1 176.3(2) . . ?
C5 C4 As1 109.3(2) . . ?
C5 C4 C8 127.6(2) . . ?
C8 C4 As1 123.08(19) . . ?
C16 C12 Mo1 71.82(14) . . ?
C13 C12 Mo1 72.51(15) . . ?
C13 C12 C16 108.3(2) . . ?
C16 C15 Mo1 73.29(15) . . ?
C16 C15 C14 108.0(2) . . ?
C14 C15 Mo1 72.17(15) . . ?
O2 C2 Mo1 178.4(3) . . ?
C15 C14 Mo1 72.03(14) . . ?
C13 C14 Mo1 73.82(15) . . ?
C13 C14 C15 107.9(2) . . ?
O5 C18 Cr1 176.1(3) . . ?
C12 C13 Mo1 72.57(14) . . ?
C14 C13 Mo1 71.03(14) . . ?
C14 C13 C12 107.8(2) . . ?
O4 C17 Cr1 178.7(3) . . ?


_ins_header                      
;
TITL RMK_234_B_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  10.086103  10.531855  13.266042  77.5411  70.5810  61.6757
ZERR    2.00   0.000290   0.000370   0.000451   0.0029   0.0028   0.0033
LATT  1
SFAC C H O Mn As Mo
UNIT 48.00 48.00 10.00 2.00 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 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.785
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl2/n-heptane'
_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_234_a_scale
_audit_block_doi                 10.5517/ccdc.csd.cc2b0fb4
_database_code_depnum_ccdc_archive 'CCDC 2145365'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01364B 2023
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-29
_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         'C24 H24 As Mn Mo O5'
_chemical_formula_sum            'C24 H24 As Mn Mo O5'
_chemical_formula_weight         618.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H24As1Mn1Mo1O5
_chemical_oxdiff_usercomment     '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9876(2)
_cell_length_b                   9.27920(10)
_cell_length_c                   17.3004(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5650(10)
_cell_angle_gamma                90
_cell_volume                     2390.24(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8539
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6320
_cell_measurement_theta_min      5.1360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.406
_exptl_absorpt_correction_T_max  0.54283
_exptl_absorpt_correction_T_min  0.50377
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 5 2 0.0434
3 0 -11 0.0383
-4 -5 -2 0.0342
-3 0 11 0.0837
-4 5 -4 0.0509
-10 1 1 0.0513
9 -3 1 0.0092
-9 3 1 0.0332

_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.047
_exptl_crystal_size_rad          0.045
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
3.5325 5.4840 1.7306 -0.2563 -0.5431 -0.7996
2.9448 0.3760 -11.0022 0.3499 0.7324 -0.5842
-3.5394 -5.4851 -1.7056 0.2555 0.5415 0.8009
-2.8256 -0.1959 11.0457 -0.3579 -0.7493 0.5573
-3.5258 5.0972 -3.8688 0.6536 -0.3978 -0.6439
-9.6402 0.8299 1.3051 0.7931 -0.4859 0.3674
8.5678 -2.6931 0.6130 -0.8531 0.5216 -0.0090
-8.6229 2.7759 0.6207 0.7932 -0.6072 0.0462

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14799
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.802
_diffrn_reflns_theta_min         5.147
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  -8.00   1.00    1.00    --  -36.95 125.00 -90.00   40
  2  ω     50.00  89.00   1.00    1.00    --   36.95-125.00-180.00   39
  3  ω     34.00  77.00   1.00    1.00    --   36.95-125.00  90.00   43
  4  ω     32.00  69.00   1.00    1.00    --   36.95-125.00-150.00   37
  5  ω    -27.00  35.00   1.00    1.00    --   36.95 -38.00-150.00   62
  6  ω    -17.00   9.00   1.00    1.00    --   36.95 -57.00 -30.00   26
  7  ω     22.00 103.00   1.00    1.00    --   36.95  57.00  30.00   81
  8  ω     34.00  90.00   1.00    1.00    --   36.95-125.00 -60.00   56
  9  ω    139.00 174.00   1.00    7.00    --  111.00  50.00-150.00   35
 10  ω    117.00 176.00   1.00    7.00    --  111.00  64.00   0.00   59
 11  ω    102.00 127.00   1.00    7.00    --  111.00 -50.00-180.00   25
 12  ω     58.00  95.00   1.00    7.00    --  111.00 -92.00  30.00   37
 13  ω     43.00  69.00   1.00    7.00    --  111.00-111.00 -30.00   26
 14  ω    122.00 148.00   1.00    7.00    --  111.00  50.00 120.00   26
 15  ω    101.00 137.00   1.00    7.00    --  111.00  12.00 120.00   36
 16  ω    150.00 176.00   1.00    7.00    --  111.00 111.00-150.00   26
 17  ω    106.00 136.00   1.00    7.00    --  111.00  50.00 -90.00   30
 18  ω    106.00 132.00   1.00    7.00    --  111.00 111.00-150.00   26
 19  ω     44.00  96.00   1.00    7.00    --  111.00 -50.00-180.00   52
 20  ω     47.00 113.00   1.00    7.00    --  111.00 -50.00 -30.00   66
 21  ω     79.00 118.00   1.00    7.00    --  111.00 -52.00-147.00   39
 22  ω     41.00 122.00   1.00    7.00    --  111.00 -25.00 -90.00   81
 23  ω    103.00 161.00   1.00    7.00    --  111.00  77.00  90.00   58
 24  ω     53.00 109.00   1.00    7.00    --  111.00-111.00-180.00   56
 25  ω     67.00  93.00   1.00    7.00    --  111.00-111.00-120.00   26
 26  ω     54.00 102.00   1.00    7.00    --  111.00-111.00 -60.00   48
 27  ω    105.00 130.00   1.00    7.00    --  111.00 -38.00   0.00   25
 28  ω     51.00  77.00   1.00    7.00    --  111.00 -38.00   0.00   26
 29  ω     97.00 157.00   1.00    7.00    --  111.00  50.00 -30.00   60
 30  ω     53.00  86.00   1.00    7.00    --  111.00 -50.00  60.00   33
 31  ω     65.00  91.00   1.00    7.00    --  111.00  12.00 120.00   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      -0.0873207000
_diffrn_orient_matrix_UB_12      0.0266351000
_diffrn_orient_matrix_UB_13      -0.0542623000
_diffrn_orient_matrix_UB_21      0.0334120000
_diffrn_orient_matrix_UB_22      -0.1012875000
_diffrn_orient_matrix_UB_23      -0.0610825000
_diffrn_orient_matrix_UB_31      -0.0442202000
_diffrn_orient_matrix_UB_32      -0.1289450000
_diffrn_orient_matrix_UB_33      0.0368523000
_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                4507
_reflns_number_total             4827
_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 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         0.556
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.036
_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)+(0.0279P)²+1.3665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C19(H19), C21(H21), C20(H20), C12(H12), C13(H13), C15(H15),
 C14(H14), C16(H16)
2.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C8(H8a,H8b,H8c), C10(H10a,H10b,H10c), C24(H24a,H24b,
 H24c), C9(H9a,H9b,H9c)
;
_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
Mo1 Mo 0.60251(2) 0.32417(2) 0.39347(2) 0.02490(6) Uani 1 1 d . . . . .
As1 As 0.76583(2) 0.41914(2) 0.36636(2) 0.02037(7) Uani 1 1 d . . . . .
Mn1 Mn 0.78822(2) 0.62465(4) 0.28914(2) 0.02340(8) Uani 1 1 d . . . . .
O5 O 0.79979(14) 0.8364(2) 0.41559(12) 0.0409(4) Uani 1 1 d . . . . .
O1 O 0.59394(15) 0.3350(2) 0.21136(11) 0.0448(5) Uani 1 1 d . . . . .
O3 O 0.62256(15) 0.6392(2) 0.45832(13) 0.0453(5) Uani 1 1 d . . . . .
O4 O 0.59552(14) 0.6839(3) 0.25701(15) 0.0520(6) Uani 1 1 d . . . . .
O2 O 0.41592(14) 0.4707(3) 0.34513(16) 0.0542(6) Uani 1 1 d . . . . .
C1 C 0.59871(16) 0.3337(3) 0.27772(15) 0.0315(5) Uani 1 1 d . . . . .
C4 C 0.83808(16) 0.4174(3) 0.46677(14) 0.0275(4) Uani 1 1 d . . . . .
C3 C 0.61686(16) 0.5244(3) 0.43412(15) 0.0318(5) Uani 1 1 d . . . . .
C6 C 0.89399(16) 0.2160(3) 0.39935(15) 0.0296(5) Uani 1 1 d . . . . .
C18 C 0.79447(16) 0.7478(3) 0.36771(15) 0.0301(5) Uani 1 1 d . . . . .
C7 C 0.82919(16) 0.2458(2) 0.34128(14) 0.0269(4) Uani 1 1 d . . . . .
C22 C 0.85024(18) 0.7487(3) 0.20596(14) 0.0321(5) Uani 1 1 d . . . . .
H22 H 0.838829 0.846011 0.196422 0.038 Uiso 1 1 calc R . . . .
C5 C 0.89954(16) 0.3110(3) 0.46852(15) 0.0310(5) Uani 1 1 d . . . . .
C2 C 0.48284(18) 0.4151(3) 0.36198(18) 0.0379(6) Uani 1 1 d . . . . .
C11 C 0.8071(2) 0.1587(3) 0.26826(16) 0.0359(5) Uani 1 1 d . . . . .
H11A H 0.754503 0.197854 0.238691 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.795900 0.060551 0.281758 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.856624 0.162275 0.237742 0.054 Uiso 1 1 calc GR . . . .
C8 C 0.8266(2) 0.5225(3) 0.53024(15) 0.0385(6) Uani 1 1 d . . . . .
H8A H 0.812091 0.615577 0.508031 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.881382 0.528672 0.564716 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.778883 0.490842 0.558764 0.058 Uiso 1 1 calc GR . . . .
C17 C 0.67155(18) 0.6586(3) 0.26988(16) 0.0339(5) Uani 1 1 d . . . . .
C19 C 0.8419(2) 0.5039(3) 0.19974(16) 0.0386(6) Uani 1 1 d . . . . .
H19 H 0.824269 0.410814 0.185166 0.046 Uiso 1 1 calc R . . . .
C23 C 0.80300(19) 0.6320(3) 0.16683(14) 0.0329(5) Uani 1 1 d . . . . .
C21 C 0.91775(17) 0.6920(3) 0.26203(16) 0.0381(6) Uani 1 1 d . . . . .
H21 H 0.958371 0.745507 0.295106 0.046 Uiso 1 1 calc R . . . .
C20 C 0.91242(19) 0.5404(3) 0.25877(18) 0.0429(7) Uani 1 1 d . . . . .
H20 H 0.948375 0.476055 0.289533 0.051 Uiso 1 1 calc R . . . .
C10 C 0.95674(19) 0.0897(3) 0.39881(19) 0.0409(6) Uani 1 1 d . . . . .
H10A H 0.948154 0.026465 0.441246 0.061 Uiso 1 1 calc GR . . . .
H10B H 1.017674 0.123513 0.404293 0.061 Uiso 1 1 calc GR . . . .
H10C H 0.944453 0.038508 0.350551 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.7281(2) 0.6421(4) 0.10221(17) 0.0475(7) Uani 1 1 d . . . . .
H24A H 0.687583 0.562834 0.105572 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.752203 0.638767 0.053156 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.696441 0.731180 0.106379 0.071 Uiso 1 1 calc GR . . . .
C12 C 0.6839(2) 0.1406(4) 0.4625(2) 0.0516(9) Uani 1 1 d . . . . .
H12 H 0.746334 0.142431 0.469901 0.062 Uiso 1 1 calc R . . . .
C13 C 0.6335(3) 0.0770(3) 0.4030(2) 0.0551(9) Uani 1 1 d . . . . .
H13 H 0.656374 0.027474 0.362883 0.066 Uiso 1 1 calc R . . . .
C9 C 0.9687(2) 0.2828(3) 0.5373(2) 0.0493(7) Uani 1 1 d . . . . .
H9A H 0.977082 0.368453 0.568410 0.074 Uiso 1 1 calc GR . . . .
H9B H 1.024611 0.256247 0.519117 0.074 Uiso 1 1 calc GR . . . .
H9C H 0.948460 0.205935 0.568034 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.5373(3) 0.1738(4) 0.4768(3) 0.0748(15) Uani 1 1 d . . . . .
H15 H 0.484093 0.201420 0.495392 0.090 Uiso 1 1 calc R . . . .
C14 C 0.5450(3) 0.0946(3) 0.4092(3) 0.0605(10) Uani 1 1 d . . . . .
H14 H 0.497658 0.060234 0.374682 0.073 Uiso 1 1 calc R . . . .
C16 C 0.6263(4) 0.2046(4) 0.51237(19) 0.0788(16) Uani 1 1 d . . . . .
H16 H 0.642712 0.255521 0.558110 0.095 Uiso 1 1 calc R . . . .


_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
Mo1 As1 2.6927(3) . ?
Mo1 C1 1.999(3) . ?
Mo1 C3 1.990(3) . ?
Mo1 C2 2.001(3) . ?
Mo1 C12 2.342(3) . ?
Mo1 C13 2.342(3) . ?
Mo1 C15 2.303(3) . ?
Mo1 C14 2.326(3) . ?
Mo1 C16 2.328(3) . ?
As1 Mn1 2.3741(4) . ?
As1 C4 1.939(2) . ?
As1 C7 1.942(2) . ?
Mn1 C18 1.770(3) . ?
Mn1 C22 2.137(2) . ?
Mn1 C17 1.771(3) . ?
Mn1 C19 2.140(2) . ?
Mn1 C23 2.154(2) . ?
Mn1 C21 2.142(2) . ?
Mn1 C20 2.139(2) . ?
O5 C18 1.164(3) . ?
O1 C1 1.142(3) . ?
O3 C3 1.143(4) . ?
O4 C17 1.160(4) . ?
O2 C2 1.136(4) . ?
C4 C5 1.348(3) . ?
C4 C8 1.493(3) . ?
C6 C7 1.344(4) . ?
C6 C5 1.481(4) . ?
C6 C10 1.503(3) . ?
C7 C11 1.504(3) . ?
C22 C23 1.422(4) . ?
C22 C21 1.420(4) . ?
C5 C9 1.509(3) . ?
C19 C23 1.415(4) . ?
C19 C20 1.424(5) . ?
C23 C24 1.494(4) . ?
C21 C20 1.409(4) . ?
C12 C13 1.342(6) . ?
C12 C16 1.418(6) . ?
C13 C14 1.354(6) . ?
C15 C14 1.396(7) . ?
C15 C16 1.432(7) . ?

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
C1 Mo1 As1 74.53(7) . . ?
C1 Mo1 C2 77.67(11) . . ?
C1 Mo1 C12 119.80(12) . . ?
C1 Mo1 C13 95.55(11) . . ?
C1 Mo1 C15 133.53(17) . . ?
C1 Mo1 C14 100.93(13) . . ?
C1 Mo1 C16 152.90(12) . . ?
C3 Mo1 As1 72.08(7) . . ?
C3 Mo1 C1 107.59(10) . . ?
C3 Mo1 C2 76.10(11) . . ?
C3 Mo1 C12 118.03(13) . . ?
C3 Mo1 C13 151.28(13) . . ?
C3 Mo1 C15 112.41(15) . . ?
C3 Mo1 C14 147.18(13) . . ?
C3 Mo1 C16 97.65(12) . . ?
C2 Mo1 As1 128.25(8) . . ?
C2 Mo1 C12 147.59(11) . . ?
C2 Mo1 C13 126.64(13) . . ?
C2 Mo1 C15 89.71(12) . . ?
C2 Mo1 C14 94.89(12) . . ?
C2 Mo1 C16 118.92(17) . . ?
C12 Mo1 As1 84.03(7) . . ?
C12 Mo1 C13 33.30(14) . . ?
C13 Mo1 As1 98.96(10) . . ?
C15 Mo1 As1 140.04(11) . . ?
C15 Mo1 C12 58.21(11) . . ?
C15 Mo1 C13 57.13(13) . . ?
C15 Mo1 C14 35.11(17) . . ?
C15 Mo1 C16 36.02(18) . . ?
C14 Mo1 As1 132.60(10) . . ?
C14 Mo1 C12 56.81(13) . . ?
C14 Mo1 C13 33.72(14) . . ?
C14 Mo1 C16 58.77(15) . . ?
C16 Mo1 As1 105.03(15) . . ?
C16 Mo1 C12 35.36(15) . . ?
C16 Mo1 C13 57.46(13) . . ?
Mn1 As1 Mo1 123.413(13) . . ?
C4 As1 Mo1 105.47(7) . . ?
C4 As1 Mn1 114.24(7) . . ?
C4 As1 C7 87.47(10) . . ?
C7 As1 Mo1 104.20(7) . . ?
C7 As1 Mn1 115.81(7) . . ?
C18 Mn1 As1 94.86(8) . . ?
C18 Mn1 C22 100.40(10) . . ?
C18 Mn1 C17 89.65(12) . . ?
C18 Mn1 C19 154.39(12) . . ?
C18 Mn1 C23 137.03(10) . . ?
C18 Mn1 C21 90.58(11) . . ?
C18 Mn1 C20 116.96(12) . . ?
C22 Mn1 As1 155.79(7) . . ?
C22 Mn1 C19 64.33(10) . . ?
C22 Mn1 C23 38.71(10) . . ?
C22 Mn1 C21 38.77(10) . . ?
C22 Mn1 C20 64.76(10) . . ?
C17 Mn1 As1 92.80(8) . . ?
C17 Mn1 C22 105.87(11) . . ?
C17 Mn1 C19 113.71(13) . . ?
C17 Mn1 C23 91.13(12) . . ?
C17 Mn1 C21 143.82(11) . . ?
C17 Mn1 C20 152.54(13) . . ?
C19 Mn1 As1 94.32(7) . . ?
C19 Mn1 C23 38.48(10) . . ?
C19 Mn1 C21 64.49(11) . . ?
C23 Mn1 As1 127.99(7) . . ?
C21 Mn1 As1 123.20(8) . . ?
C21 Mn1 C23 65.03(11) . . ?
C20 Mn1 As1 91.59(8) . . ?
C20 Mn1 C19 38.87(13) . . ?
C20 Mn1 C23 65.17(11) . . ?
C20 Mn1 C21 38.44(12) . . ?
O1 C1 Mo1 177.2(2) . . ?
C5 C4 As1 109.65(18) . . ?
C5 C4 C8 126.7(2) . . ?
C8 C4 As1 123.61(18) . . ?
O3 C3 Mo1 177.9(2) . . ?
C7 C6 C5 116.8(2) . . ?
C7 C6 C10 123.7(2) . . ?
C5 C6 C10 119.4(2) . . ?
O5 C18 Mn1 175.1(2) . . ?
C6 C7 As1 109.46(18) . . ?
C6 C7 C11 126.1(2) . . ?
C11 C7 As1 124.47(18) . . ?
C23 C22 Mn1 71.28(13) . . ?
C21 C22 Mn1 70.80(14) . . ?
C21 C22 C23 108.7(2) . . ?
C4 C5 C6 116.3(2) . . ?
C4 C5 C9 123.4(3) . . ?
C6 C5 C9 120.3(2) . . ?
O2 C2 Mo1 177.8(3) . . ?
O4 C17 Mn1 178.6(2) . . ?
C23 C19 Mn1 71.29(14) . . ?
C23 C19 C20 109.1(2) . . ?
C20 C19 Mn1 70.53(15) . . ?
C22 C23 Mn1 70.01(14) . . ?
C22 C23 C24 126.8(2) . . ?
C19 C23 Mn1 70.23(14) . . ?
C19 C23 C22 106.8(2) . . ?
C19 C23 C24 126.4(3) . . ?
C24 C23 Mn1 125.8(2) . . ?
C22 C21 Mn1 70.42(14) . . ?
C20 C21 Mn1 70.67(15) . . ?
C20 C21 C22 108.0(3) . . ?
C19 C20 Mn1 70.59(14) . . ?
C21 C20 Mn1 70.89(15) . . ?
C21 C20 C19 107.5(2) . . ?
C13 C12 Mo1 73.37(18) . . ?
C13 C12 C16 108.8(3) . . ?
C16 C12 Mo1 71.81(18) . . ?
C12 C13 Mo1 73.33(18) . . ?
C12 C13 C14 110.9(3) . . ?
C14 C13 Mo1 72.47(18) . . ?
C14 C15 Mo1 73.34(18) . . ?
C14 C15 C16 107.7(3) . . ?
C16 C15 Mo1 72.96(18) . . ?
C13 C14 Mo1 73.81(19) . . ?
C13 C14 C15 107.7(4) . . ?
C15 C14 Mo1 71.55(19) . . ?
C12 C16 Mo1 72.83(17) . . ?
C12 C16 C15 104.9(3) . . ?
C15 C16 Mo1 71.02(19) . . ?


_ins_header                      
;
TITL RMK_234_A_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  14.987576   9.279193  17.300397  90.0000  96.5651  90.0000
ZERR    4.00   0.000189   0.000120   0.000248   0.0000   0.0012   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H O Mn As Mo
UNIT 96.00 96.00 20.00 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 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.789
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 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_225_ca_scale
_audit_block_doi                 10.5517/ccdc.csd.cc2b0ff7
_database_code_depnum_ccdc_archive 'CCDC 2145368'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01364B 2023
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-29
_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         'C22 H17 As Au F5 Mo O3'
_chemical_formula_sum            'C22 H17 As Au F5 Mo O3'
_chemical_formula_weight         792.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H17As1Au1Mo1F5O3
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   23.8893(5)
_cell_length_b                   38.4002(3)
_cell_length_c                   14.8049(3)
_cell_angle_alpha                90
_cell_angle_beta                 136.531(4)
_cell_angle_gamma                90
_cell_volume                     9343.4(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    14490
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5910
_cell_measurement_theta_min      5.3610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.183
_exptl_absorpt_correction_T_max  0.42673
_exptl_absorpt_correction_T_min  0.36701
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (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    2.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 25 1 0.0288
0 -25 -1 0.0288
11 -3 -1 0.0354
-11 0 0 0.0198
-10 -4 9 0.0368
10 4 -9 0.0368

_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.058
_exptl_crystal_size_rad          0.038
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
-0.3322 24.6434 1.1409 0.3628 -0.2751 -0.8904
0.3322 -24.6434 -1.1409 -0.3628 0.2751 0.8904
11.2642 -2.7762 -0.5816 0.6977 -0.5356 0.4758
-11.1931 0.1497 0.4585 -0.7340 0.5631 -0.3798
-10.4310 -3.9622 9.4669 0.6073 0.7934 0.0407
10.4310 3.9622 -9.4669 -0.6073 -0.7934 -0.0407

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37213
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.754
_diffrn_reflns_theta_min         3.798
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     58.00 104.00   1.00    5.00    --   36.95  19.00  90.00   46
  2  ω     27.00  88.00   1.00    5.00    --   36.95-125.00-150.00   61
  3  ω     22.00 102.00   1.00    5.00    --   36.95  57.00  30.00   80
  4  ω    -21.00  64.00   1.00    5.00    --   36.95 -77.00 -90.00   85
  5  ω     11.00  49.00   1.00    5.00    --   36.95  19.00  90.00   38
  6  ω    149.00 178.00   1.00   20.00    --  111.00  50.00 -90.00   29
  7  ω    113.00 139.00   1.00   20.00    --  111.00 -12.00  90.00   26
  8  ω     96.00 124.00   1.00   20.00    --  111.00  50.00 -90.00   28
  9  ω     43.00 108.00   1.00   20.00    --  111.00 -12.00  90.00   65
 10  ω     42.00 106.00   1.00   20.00    --  111.00 -92.00-150.00   64
 11  ω     42.00 101.00   1.00   20.00    --  111.00 -38.00  90.00   59
 12  ω     91.00 174.00   1.00   20.00    --  111.00  25.00  90.00   83
 13  ω     48.00 138.00   1.00   20.00    --  111.00 -77.00  30.00   90
 14  ω     46.00 130.00   1.00   20.00    --  111.00 -38.00-120.00   84
;
_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      0.0717091000
_diffrn_orient_matrix_UB_12      0.0088868000
_diffrn_orient_matrix_UB_13      0.1468858000
_diffrn_orient_matrix_UB_21      -0.0495040000
_diffrn_orient_matrix_UB_22      -0.0129344000
_diffrn_orient_matrix_UB_23      0.0238480000
_diffrn_orient_matrix_UB_31      0.0345361000
_diffrn_orient_matrix_UB_32      -0.0369097000
_diffrn_orient_matrix_UB_33      0.0269080000
_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                15682
_reflns_number_total             18440
_reflns_odcompleteness_completeness 99.37
_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 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (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         3.861
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         18440
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.026
_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)+(0.0272P)²+37.4309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C15C \\sim C14C \\sim C13C \\sim C12C \\sim C16C: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C14C) = Uanis(C15C) = Uanis(C16C) = Uanis(C12C) = Uanis(C13C)
3. Rigid body (RIGU) restrains
 C15C, C14C, C13C, C12C, C16C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C14B(H14B), C15B(H15B), C12A(H12A), C13A(H13A), C13B(H13B),
 C15A(H15A), C12B(H12B), C16B(H16B), C16A(H16A), C12C(H12C), C16D(H16D),
 C12D(H12D), C15D(H15D), C13C(H13C), C13D(H13D), C14D(H14D), C16C(H16C),
 C15C(H15C), C14C(H14C)
4.b Idealised Me refined as rotating group:
 C9B(H9Ba,H9Bb,H9Bc), C8A(H8Aa,H8Ab,H8Ac), C11B(H11a,H11b,H11c), C9A(H9Aa,H9Ab,
 H9Ac), C11A(H11d,H11e,H11f), C11D(H11g,H11h,H11i), C10A(H10d,H10e,H10f),
 C10B(H10a,H10b,H10c), C11C(H11j,H11k,H11l), C8D(H8Da,H8Db,H8Dc), C10D(H10g,
 H10h,H10i), C8C(H8Ca,H8Cb,H8Cc), C9C(H9Ca,H9Cb,H9Cc), C9D(H9Da,H9Db,H9Dc),
 C10C(H10j,H10k,H10l)
;
_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
Au01 Au 0.75264(2) -0.02901(2) 1.35239(2) 0.02964(6) Uani 1 1 d . . . . .
Au02 Au 0.76542(2) -0.02762(2) 0.86374(2) 0.03002(6) Uani 1 1 d . . . . .
Au03 Au 0.80901(2) 0.27929(2) 1.70837(2) 0.02920(6) Uani 1 1 d . . . . .
Au04 Au 0.84893(2) 0.27548(2) 1.24616(3) 0.03449(6) Uani 1 1 d . . . . .
Mo05 Mo 0.67149(3) 0.05828(2) 0.88939(5) 0.02695(9) Uani 1 1 d . . . . .
Mo06 Mo 0.67162(3) 0.05632(2) 1.39843(5) 0.02673(9) Uani 1 1 d . . . . .
Mo07 Mo 0.65744(3) 0.20431(2) 1.65515(5) 0.03002(10) Uani 1 1 d . . . . .
Mo08 Mo 0.70388(3) 0.20034(2) 1.18099(6) 0.04212(13) Uani 1 1 d . . . . .
As09 As 0.79938(4) 0.02027(2) 1.49113(6) 0.02709(13) Uani 1 1 d . . . . .
As0A As 0.80286(4) 0.02297(2) 0.99315(6) 0.02783(13) Uani 1 1 d . . . . .
As0B As 0.80531(4) 0.22501(2) 1.78233(7) 0.02905(13) Uani 1 1 d . . . . .
As0C As 0.85532(4) 0.22477(2) 1.34725(7) 0.03452(15) Uani 1 1 d . . . . .
F00D F 0.5679(3) -0.04694(12) 1.0912(4) 0.0531(11) Uani 1 1 d . . . . .
F00E F 0.9561(2) 0.31877(11) 1.7880(4) 0.0446(10) Uani 1 1 d . . . . .
F00F F 0.5846(3) -0.16254(11) 1.0105(5) 0.0518(11) Uani 1 1 d . . . . .
F00G F 0.8337(3) 0.42087(10) 1.5371(5) 0.0500(10) Uani 1 1 d . . . . .
F00H F 0.5879(3) -0.05359(14) 0.6006(5) 0.0659(14) Uani 1 1 d . . . . .
O00I O 0.7761(3) 0.14785(12) 1.8764(5) 0.0409(11) Uani 1 1 d . . . . .
F00J F 0.7494(3) -0.15962(11) 1.2129(5) 0.0579(12) Uani 1 1 d . . . . .
F00K F 0.8243(3) -0.10173(12) 1.3599(5) 0.0565(12) Uani 1 1 d . . . . .
F00L F 0.4946(3) -0.10560(13) 0.9506(4) 0.0538(11) Uani 1 1 d . . . . .
F00M F 0.6869(3) 0.39828(13) 1.4252(5) 0.0597(13) Uani 1 1 d . . . . .
F00N F 0.6745(2) 0.33713(12) 1.4988(5) 0.0520(11) Uani 1 1 d . . . . .
F00O F 0.9676(3) 0.38063(11) 1.7167(5) 0.0515(11) Uani 1 1 d . . . . .
F00P F 0.6386(3) -0.16586(12) 0.5498(5) 0.0615(13) Uani 1 1 d . . . . .
F00Q F 0.7998(3) -0.15637(13) 0.7613(5) 0.0671(14) Uani 1 1 d . . . . .
F00R F 0.8572(3) -0.09596(13) 0.8946(5) 0.0625(14) Uani 1 1 d . . . . .
O00S O 0.8204(3) 0.09155(13) 1.6717(5) 0.0451(12) Uani 1 1 d . . . . .
F00T F 0.7742(4) 0.41854(12) 0.9846(6) 0.0727(17) Uani 1 1 d . . . . .
O00U O 0.6847(4) 0.07461(15) 0.6980(5) 0.0521(13) Uani 1 1 d . . . . .
F00V F 0.9633(3) 0.34047(17) 1.3211(5) 0.0805(18) Uani 1 1 d . . . . .
O00W O 0.6164(3) 0.13652(12) 0.8191(5) 0.0465(12) Uani 1 1 d . . . . .
F00X F 0.5328(3) -0.11378(16) 0.4674(5) 0.0750(16) Uani 1 1 d . . . . .
O00Y O 0.8121(3) 0.09584(14) 1.1612(5) 0.0498(13) Uani 1 1 d . . . . .
O00Z O 0.6334(3) 0.13620(12) 1.3333(6) 0.0500(13) Uani 1 1 d . . . . .
F010 F 0.6878(3) 0.30797(14) 0.9753(5) 0.0741(17) Uani 1 1 d . . . . .
O011 O 0.8058(4) 0.15200(15) 1.4284(6) 0.0579(15) Uani 1 1 d . . . . .
O012 O 0.6280(4) 0.12724(15) 1.0499(7) 0.0606(15) Uani 1 1 d . . . . .
O013 O 0.6726(4) 0.06424(17) 1.1897(6) 0.0623(16) Uani 1 1 d . . . . .
F014 F 0.9269(4) 0.40273(16) 1.2085(6) 0.085(2) Uani 1 1 d . . . . .
O015 O 0.5742(4) 0.13314(13) 1.5096(6) 0.0605(16) Uani 1 1 d . . . . .
O016 O 0.6495(4) 0.20834(16) 1.4356(6) 0.0622(16) Uani 1 1 d . . . . .
C017 C 0.7348(4) 0.16859(17) 1.7962(7) 0.0351(14) Uani 1 1 d . . . . .
O018 O 0.7568(4) 0.18659(18) 1.0433(6) 0.0651(17) Uani 1 1 d . . . . .
C019 C 0.8838(4) 0.05023(17) 1.5425(7) 0.0365(14) Uani 1 1 d . . . . .
C01A C 0.8278(4) 0.32093(16) 1.1537(6) 0.0343(13) Uani 1 1 d . . . . .
F01B F 0.6537(3) 0.37078(15) 0.8673(6) 0.0837(19) Uani 1 1 d . . . . .
C01C C 0.8874(4) 0.33793(16) 1.6982(6) 0.0312(12) Uani 1 1 d . . . . .
C01D C 0.8150(4) 0.32570(15) 1.6469(6) 0.0295(12) Uani 1 1 d . . . . .
C01E C 0.8692(4) 0.01071(17) 1.6743(6) 0.0333(13) Uani 1 1 d . . . . .
C01F C 0.6161(4) -0.07464(18) 1.1259(6) 0.0365(14) Uani 1 1 d . . . . .
C01G C 0.7247(4) -0.07229(17) 0.7535(6) 0.0343(13) Uani 1 1 d . . . . .
C01H C 0.9381(4) 0.02910(18) 1.7459(7) 0.0380(14) Uani 1 1 d . . . . .
C01I C 0.9380(4) 0.03167(18) 1.2507(7) 0.0364(14) Uani 1 1 d . . . . .
C01J C 0.7678(4) 0.07855(16) 1.5721(6) 0.0336(13) Uani 1 1 d . . . . .
C01K C 0.7630(4) 0.08211(17) 1.0629(7) 0.0359(14) Uani 1 1 d . . . . .
C01L C 0.5366(4) 0.04337(19) 0.7465(7) 0.0410(15) Uani 1 1 d . . . . .
H01L H 0.496877 0.057038 0.672687 0.049 Uiso 1 1 calc R U . . .
C01M C 0.8454(4) -0.01265(19) 1.7227(7) 0.0407(15) Uani 1 1 d . . . . .
H01A H 0.809892 -0.000296 1.721490 0.061 Uiso 1 1 calc R U . . .
H01B H 0.893199 -0.019924 1.810771 0.061 Uiso 1 1 calc R U . . .
H01C H 0.817657 -0.032720 1.666823 0.061 Uiso 1 1 calc R U . . .
C01N C 0.5362(4) 0.04333(18) 1.2612(7) 0.0394(15) Uani 1 1 d . . . . .
H01N H 0.496165 0.056728 1.186670 0.047 Uiso 1 1 calc R U . . .
C01O C 0.5713(4) 0.04945(17) 1.3885(7) 0.0356(14) Uani 1 1 d . . . . .
H01O H 0.558868 0.067812 1.412491 0.043 Uiso 1 1 calc R U . . .
C01P C 0.7764(4) -0.09912(18) 0.7896(7) 0.0387(14) Uani 1 1 d . . . . .
C01Q C 0.6320(4) 0.00126(16) 0.8829(8) 0.0411(16) Uani 1 1 d . . . . .
H01Q H 0.666145 -0.017781 0.914762 0.049 Uiso 1 1 calc R U . . .
C01R C 1.0052(4) 0.0295(2) 1.8938(7) 0.0518(19) Uani 1 1 d . . . . .
H01D H 0.992645 0.013282 1.926400 0.078 Uiso 1 1 calc R U . . .
H01E H 1.010196 0.052469 1.924550 0.078 Uiso 1 1 calc R U . . .
H01F H 1.055614 0.022968 1.924676 0.078 Uiso 1 1 calc R U . . .
C01S C 0.5759(4) 0.01444(18) 0.7537(7) 0.0407(15) Uani 1 1 d . . . . .
H01S H 0.566565 0.005561 0.685239 0.049 Uiso 1 1 calc R U . . .
C01T C 0.7530(4) 0.37847(18) 1.5149(7) 0.0390(15) Uani 1 1 d . . . . .
C01U C 0.5763(4) -0.10423(19) 1.0515(7) 0.0387(14) Uani 1 1 d . . . . .
C01V C 0.9496(4) 0.05305(17) 1.1809(7) 0.0361(14) Uani 1 1 d . . . . .
C01W C 0.6369(4) 0.10832(17) 0.8452(6) 0.0344(13) Uani 1 1 d . . . . .
C01X C 0.7493(5) -0.13072(18) 0.7242(7) 0.0428(16) Uani 1 1 d . . . . .
C01Y C 0.8888(4) 0.05251(16) 1.0489(7) 0.0346(13) Uani 1 1 d . . . . .
C01Z C 0.8953(4) 0.36965(18) 1.6639(7) 0.0360(14) Uani 1 1 d . . . . .
C020 C 0.6431(4) -0.07827(19) 0.6450(7) 0.0423(15) Uani 1 1 d . . . . .
C021 C 0.7424(4) -0.10145(18) 1.2574(7) 0.0376(14) Uani 1 1 d . . . . .
C022 C 0.6821(4) 0.06886(17) 0.7712(7) 0.0377(14) Uani 1 1 d . . . . .
C023 C 0.8647(4) 0.18901(17) 1.7906(7) 0.0362(14) Uani 1 1 d . . . . .
C024 C 0.8270(4) 0.38998(17) 1.5714(7) 0.0375(14) Uani 1 1 d . . . . .
C025 C 0.7000(4) -0.07175(17) 1.2321(6) 0.0351(13) Uani 1 1 d . . . . .
C026 C 0.7505(4) 0.33097(19) 1.0393(7) 0.0431(16) Uani 1 1 d . . . . .
C027 C 0.6474(4) 0.10701(18) 1.3581(7) 0.0381(14) Uani 1 1 d . . . . .
C028 C 0.5732(4) 0.01308(18) 1.2684(8) 0.0406(16) Uani 1 1 d . . . . .
H028 H 0.562100 0.003276 1.199343 0.049 Uiso 1 1 calc R U . . .
C029 C 0.7488(4) 0.34691(17) 1.5553(7) 0.0348(13) Uani 1 1 d . . . . .
C02A C 0.9459(4) 0.05045(17) 1.6726(8) 0.0411(16) Uani 1 1 d . . . . .
C02B C 0.8813(4) 0.22146(18) 1.9702(7) 0.0384(14) Uani 1 1 d . . . . .
C02C C 0.5688(4) 0.04795(17) 0.8733(7) 0.0374(14) Uani 1 1 d . . . . .
H02D H 0.553547 0.065051 0.896597 0.045 Uiso 1 1 calc R U . . .
C02D C 0.6218(4) -0.13330(18) 1.0819(7) 0.0384(14) Uani 1 1 d . . . . .
C02E C 0.9275(4) 0.17862(18) 1.9163(7) 0.0397(15) Uani 1 1 d . . . . .
C02F C 0.9379(4) 0.19012(18) 1.4254(7) 0.0393(15) Uani 1 1 d . . . . .
C02G C 0.9863(5) 0.1888(2) 1.5556(8) 0.0453(17) Uani 1 1 d . . . . .
C02H C 0.6035(4) 0.15876(18) 1.5622(7) 0.0431(16) Uani 1 1 d . . . . .
C02I C 0.9655(5) 0.21316(19) 1.6063(7) 0.0437(16) Uani 1 1 d . . . . .
C02J C 0.8413(4) -0.0102(2) 1.2168(7) 0.0414(15) Uani 1 1 d . . . . .
H02E H 0.806328 0.002341 1.216368 0.062 Uiso 1 1 calc R U . . .
H02F H 0.887862 -0.018617 1.303771 0.062 Uiso 1 1 calc R U . . .
H02G H 0.812091 -0.029543 1.157295 0.062 Uiso 1 1 calc R U . . .
C02K C 0.8684(4) 0.01341(17) 1.1746(6) 0.0342(13) Uani 1 1 d . . . . .
C02L C 0.6553(4) 0.20549(19) 1.5187(7) 0.0433(16) Uani 1 1 d . . . . .
C02M C 0.8738(5) 0.0691(2) 1.4420(9) 0.0494(18) Uani 1 1 d . . . . .
H02A H 0.859529 0.052662 1.379017 0.074 Uiso 1 1 calc R U . . .
H02B H 0.924039 0.080332 1.485113 0.074 Uiso 1 1 calc R U . . .
H02C H 0.831603 0.086208 1.398092 0.074 Uiso 1 1 calc R U . . .
C02N C 0.6296(4) 0.00037(16) 1.3980(7) 0.0390(15) Uani 1 1 d . . . . .
H02N H 0.661899 -0.019351 1.429198 0.047 Uiso 1 1 calc R U . . .
C02O C 1.0033(4) 0.0318(2) 1.3974(7) 0.0487(18) Uani 1 1 d . . . . .
H02H H 1.053354 0.023791 1.429807 0.073 Uiso 1 1 calc R U . . .
H02I H 0.988078 0.016635 1.428311 0.073 Uiso 1 1 calc R U . . .
H02J H 1.010469 0.055020 1.428419 0.073 Uiso 1 1 calc R U . . .
C02P C 0.6664(5) -0.13572(18) 0.6154(7) 0.0431(16) Uani 1 1 d . . . . .
C02Q C 0.7702(5) 0.16960(19) 1.3389(8) 0.0449(16) Uani 1 1 d . . . . .
C02R C 0.8846(5) 0.0702(2) 0.9534(8) 0.0471(17) Uani 1 1 d . . . . .
H02K H 0.857821 0.092278 0.928202 0.071 Uiso 1 1 calc R U . . .
H02L H 0.854684 0.055843 0.876893 0.071 Uiso 1 1 calc R U . . .
H02M H 0.938731 0.073744 0.994073 0.071 Uiso 1 1 calc R U . . .
C02S C 0.6285(4) 0.02283(18) 1.4724(8) 0.0407(15) Uani 1 1 d . . . . .
H02S H 0.659972 0.020474 1.561100 0.049 Uiso 1 1 calc R U . . .
C02T C 0.8682(5) 0.3788(2) 1.1508(8) 0.052(2) Uani 1 1 d . . . . .
C02U C 0.9015(5) 0.23358(19) 1.5185(8) 0.0452(17) Uani 1 1 d . . . . .
C02V C 0.6747(4) 0.06240(18) 1.2690(7) 0.0406(15) Uani 1 1 d . . . . .
C02W C 0.7395(5) 0.1916(2) 1.0965(8) 0.0461(17) Uani 1 1 d . . . . .
C02X C 0.7906(6) 0.38696(18) 1.0389(8) 0.0498(19) Uani 1 1 d . . . . .
C02Y C 0.8413(5) 0.17636(19) 1.6708(8) 0.0476(17) Uani 1 1 d . . . . .
H02O H 0.793261 0.162224 1.618762 0.071 Uiso 1 1 calc R U . . .
H02P H 0.884967 0.162798 1.697065 0.071 Uiso 1 1 calc R U . . .
H02Q H 0.830718 0.195964 1.619907 0.071 Uiso 1 1 calc R U . . .
C02Z C 0.6554(5) 0.15357(18) 1.0987(8) 0.0450(17) Uani 1 1 d . . . . .
C030 C 0.8855(4) 0.3461(2) 1.2065(7) 0.0465(17) Uani 1 1 d . . . . .
C031 C 0.7052(5) -0.13120(17) 1.1846(7) 0.0400(15) Uani 1 1 d . . . . .
C032 C 1.0256(4) 0.0745(2) 1.2593(8) 0.0508(19) Uani 1 1 d . . . . .
H03D H 1.028963 0.083115 1.202515 0.076 Uiso 1 1 calc R U . . .
H03E H 1.072320 0.060351 1.326840 0.076 Uiso 1 1 calc R U . . .
H03F H 1.023945 0.093775 1.298701 0.076 Uiso 1 1 calc R U . . .
C033 C 0.6269(4) 0.02217(18) 0.9552(8) 0.0398(15) Uani 1 1 d . . . . .
H033 H 0.657458 0.019185 1.043251 0.048 Uiso 1 1 calc R U . . .
C034 C 0.9359(4) 0.19657(19) 2.0141(7) 0.0419(16) Uani 1 1 d . . . . .
C035 C 0.7303(5) 0.3628(2) 0.9806(8) 0.0502(18) Uani 1 1 d . . . . .
C036 C 0.6137(5) -0.1094(2) 0.5756(7) 0.0492(18) Uani 1 1 d . . . . .
C037 C 1.0216(5) 0.0719(2) 1.7487(10) 0.059(2) Uani 1 1 d . . . . .
H03A H 1.025540 0.079145 1.691510 0.088 Uiso 1 1 calc R U . . .
H03B H 1.068349 0.058152 1.819033 0.088 Uiso 1 1 calc R U . . .
H03C H 1.019119 0.091990 1.784249 0.088 Uiso 1 1 calc R U . . .
C038 C 0.9459(5) 0.1696(2) 1.3483(9) 0.058(2) Uani 1 1 d . . . . .
H03U H 0.906652 0.151074 1.301937 0.087 Uiso 1 1 calc R U . . .
H03V H 0.999700 0.159954 1.407341 0.087 Uiso 1 1 calc R U . . .
H03W H 0.936482 0.184666 1.286629 0.087 Uiso 1 1 calc R U . . .
C039 C 0.8746(5) 0.2444(2) 2.0440(7) 0.0458(17) Uani 1 1 d . . . . .
H03G H 0.864856 0.268005 2.013811 0.069 Uiso 1 1 calc R U . . .
H03H H 0.924397 0.243391 2.136150 0.069 Uiso 1 1 calc R U . . .
H03I H 0.830372 0.236636 2.029349 0.069 Uiso 1 1 calc R U . . .
C03A C 0.9880(5) 0.1513(2) 1.9594(10) 0.059(2) Uani 1 1 d . . . . .
H03J H 0.967519 0.138840 1.884087 0.089 Uiso 1 1 calc R U . . .
H03K H 0.996445 0.135393 2.018467 0.089 Uiso 1 1 calc R U . . .
H03L H 1.038614 0.162260 2.003312 0.089 Uiso 1 1 calc R U . . .
C03B C 0.8682(7) 0.2610(2) 1.5426(10) 0.065(3) Uani 1 1 d . . . . .
H03X H 0.856511 0.281787 1.495443 0.098 Uiso 1 1 calc R U . . .
H03Y H 0.907735 0.265998 1.634814 0.098 Uiso 1 1 calc R U . . .
H H 0.819204 0.252527 1.512890 0.098 Uiso 1 1 calc R U . . .
C03C C 0.6761(7) 0.2588(3) 1.1907(15) 0.0888(17) Uani 1 1 d . U . . .
H03Z H 0.716484 0.275737 1.240541 0.107 Uiso 1 1 calc R U . . .
C03D C 1.0180(6) 0.2137(3) 1.7522(8) 0.068(3) Uani 1 1 d . . . . .
H03 H 1.020114 0.190792 1.780345 0.102 Uiso 1 1 calc R U . . .
HA H 0.995089 0.229610 1.768455 0.102 Uiso 1 1 calc R U . . .
HB H 1.072056 0.221137 1.800027 0.102 Uiso 1 1 calc R U . . .
C03E C 0.5991(7) 0.2591(2) 1.5961(10) 0.064(3) Uani 1 1 d . . . . .
H03M H 0.602275 0.274324 1.550991 0.077 Uiso 1 1 calc R U . . .
C03F C 0.6524(5) 0.2577(2) 1.7259(9) 0.058(2) Uani 1 1 d . . . . .
H03N H 0.698045 0.271839 1.785038 0.070 Uiso 1 1 calc R U . . .
C03G C 0.5395(5) 0.2352(3) 1.5391(10) 0.076(3) Uani 1 1 d . . . . .
H03O H 0.494981 0.231105 1.449659 0.092 Uiso 1 1 calc R U . . .
C03H C 1.0033(5) 0.1863(2) 2.1571(8) 0.056(2) Uani 1 1 d . . . . .
H03P H 1.005242 0.202420 2.208804 0.084 Uiso 1 1 calc R U . . .
H03Q H 1.054362 0.186523 2.185463 0.084 Uiso 1 1 calc R U . . .
H03R H 0.993067 0.163254 2.167901 0.084 Uiso 1 1 calc R U . . .
C03I C 1.0581(6) 0.1647(3) 1.6494(10) 0.067(3) Uani 1 1 d . . . . .
H1 H 1.062743 0.150438 1.601762 0.101 Uiso 1 1 calc R U . . .
HC H 1.050464 0.150083 1.692387 0.101 Uiso 1 1 calc R U . . .
HD H 1.106897 0.178142 1.713854 0.101 Uiso 1 1 calc R U . . .
C03J C 0.6279(7) 0.2503(3) 1.0583(15) 0.0888(17) Uani 1 1 d . U . . .
H2 H 0.631442 0.260815 1.005931 0.107 Uiso 1 1 calc R U . . .
C03K C 0.6305(7) 0.2328(3) 1.7587(11) 0.080(4) Uani 1 1 d . . . . .
H03S H 0.658370 0.226725 1.843718 0.096 Uiso 1 1 calc R U . . .
C03L C 0.5590(8) 0.2175(3) 1.6442(18) 0.096(5) Uani 1 1 d . . . . .
H03T H 0.529895 0.199594 1.637383 0.115 Uiso 1 1 calc R U . . .
C03M C 0.6519(7) 0.2373(3) 1.2322(15) 0.0888(17) Uani 1 1 d . U . . .
H3 H 0.673338 0.237179 1.315445 0.107 Uiso 1 1 calc R U . . .
C03N C 0.5900(7) 0.2158(3) 1.1283(14) 0.0888(17) Uani 1 1 d . U . . .
H4 H 0.562950 0.198863 1.130166 0.107 Uiso 1 1 calc R U . . .
C03O C 0.5752(7) 0.2240(3) 1.0194(15) 0.0888(17) Uani 1 1 d . U . . .
H5 H 0.536930 0.213547 0.937053 0.107 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
Au01 As09 2.3911(7) . ?
Au01 C025 2.048(7) . ?
Au02 As0A 2.3992(7) . ?
Au02 C01G 2.061(6) . ?
Au03 As0B 2.3860(7) . ?
Au03 C01D 2.053(6) . ?
Au04 As0C 2.3924(8) . ?
Au04 C01A 2.042(6) . ?
Mo05 As0A 2.6552(8) . ?
Mo05 C01K 2.015(7) . ?
Mo05 C01L 2.301(6) . ?
Mo05 C01Q 2.359(6) . ?
Mo05 C01S 2.329(6) . ?
Mo05 C01W 2.004(7) . ?
Mo05 C022 1.985(7) . ?
Mo05 C02C 2.321(6) . ?
Mo05 C033 2.348(7) . ?
Mo06 As09 2.6524(8) . ?
Mo06 C01J 2.011(7) . ?
Mo06 C01N 2.303(6) . ?
Mo06 C01O 2.307(6) . ?
Mo06 C027 1.995(7) . ?
Mo06 C028 2.329(6) . ?
Mo06 C02N 2.370(6) . ?
Mo06 C02S 2.356(7) . ?
Mo06 C02V 1.985(7) . ?
Mo07 As0B 2.6459(8) . ?
Mo07 C017 2.014(7) . ?
Mo07 C02H 2.010(7) . ?
Mo07 C02L 1.983(8) . ?
Mo07 C03E 2.317(8) . ?
Mo07 C03F 2.344(8) . ?
Mo07 C03G 2.295(8) . ?
Mo07 C03K 2.323(9) . ?
Mo07 C03L 2.294(8) . ?
Mo08 As0C 2.6649(9) . ?
Mo08 C02Q 1.998(8) . ?
Mo08 C02W 1.987(8) . ?
Mo08 C02Z 2.001(7) . ?
Mo08 C03C 2.375(11) . ?
Mo08 C03J 2.342(11) . ?
Mo08 C03M 2.344(12) . ?
Mo08 C03N 2.298(11) . ?
Mo08 C03O 2.308(12) . ?
As09 C019 1.935(6) . ?
As09 C01E 1.925(6) . ?
As0A C01Y 1.929(6) . ?
As0A C02K 1.922(6) . ?
As0B C023 1.919(6) . ?
As0B C02B 1.929(7) . ?
As0C C02F 1.921(7) . ?
As0C C02U 1.923(8) . ?
F00D C01F 1.365(8) . ?
F00E C01C 1.354(7) . ?
F00F C02D 1.343(8) . ?
F00G C024 1.345(7) . ?
F00H C020 1.346(9) . ?
O00I C017 1.148(8) . ?
F00J C031 1.356(7) . ?
F00K C021 1.349(8) . ?
F00L C01U 1.347(8) . ?
F00M C01T 1.338(8) . ?
F00N C029 1.355(7) . ?
F00O C01Z 1.346(7) . ?
F00P C02P 1.337(8) . ?
F00Q C01X 1.329(9) . ?
F00R C01P 1.342(8) . ?
O00S C01J 1.145(8) . ?
F00T C02X 1.346(8) . ?
O00U C022 1.149(9) . ?
F00V C030 1.343(9) . ?
O00W C01W 1.135(8) . ?
F00X C036 1.355(9) . ?
O00Y C01K 1.138(8) . ?
O00Z C027 1.151(8) . ?
F010 C026 1.365(8) . ?
O011 C02Q 1.140(10) . ?
O012 C02Z 1.134(9) . ?
O013 C02V 1.139(9) . ?
F014 C02T 1.342(8) . ?
O015 C02H 1.128(9) . ?
O016 C02L 1.139(9) . ?
O018 C02W 1.141(10) . ?
C019 C02A 1.327(11) . ?
C019 C02M 1.509(10) . ?
C01A C026 1.374(10) . ?
C01A C030 1.372(10) . ?
F01B C035 1.342(9) . ?
C01C C01D 1.372(9) . ?
C01C C01Z 1.384(9) . ?
C01D C029 1.375(9) . ?
C01E C01H 1.341(9) . ?
C01E C01M 1.495(9) . ?
C01F C01U 1.374(10) . ?
C01F C025 1.387(9) . ?
C01G C01P 1.382(9) . ?
C01G C020 1.374(10) . ?
C01H C01R 1.507(10) . ?
C01H C02A 1.475(11) . ?
C01I C01V 1.496(10) . ?
C01I C02K 1.343(9) . ?
C01I C02O 1.495(9) . ?
C01L H01L 0.9300 . ?
C01L C01S 1.408(10) . ?
C01L C02C 1.432(10) . ?
C01M H01A 0.9600 . ?
C01M H01B 0.9600 . ?
C01M H01C 0.9600 . ?
C01N H01N 0.9300 . ?
C01N C01O 1.420(10) . ?
C01N C028 1.416(9) . ?
C01O H01O 0.9300 . ?
C01O C02S 1.411(10) . ?
C01P C01X 1.385(9) . ?
C01Q H01Q 0.9300 . ?
C01Q C01S 1.411(11) . ?
C01Q C033 1.411(10) . ?
C01R H01D 0.9600 . ?
C01R H01E 0.9600 . ?
C01R H01F 0.9600 . ?
C01S H01S 0.9300 . ?
C01T C024 1.370(10) . ?
C01T C029 1.387(9) . ?
C01U C02D 1.385(10) . ?
C01V C01Y 1.345(10) . ?
C01V C032 1.504(9) . ?
C01X C02P 1.387(11) . ?
C01Y C02R 1.506(9) . ?
C01Z C024 1.380(10) . ?
C020 C036 1.388(10) . ?
C021 C025 1.386(9) . ?
C021 C031 1.366(9) . ?
C023 C02E 1.349(10) . ?
C023 C02Y 1.503(10) . ?
C026 C035 1.368(10) . ?
C028 H028 0.9300 . ?
C028 C02N 1.408(11) . ?
C02A C037 1.502(9) . ?
C02B C034 1.344(10) . ?
C02B C039 1.501(10) . ?
C02C H02D 0.9300 . ?
C02C C033 1.391(10) . ?
C02D C031 1.375(10) . ?
C02E C034 1.479(11) . ?
C02E C03A 1.502(10) . ?
C02F C02G 1.348(11) . ?
C02F C038 1.510(10) . ?
C02G C02I 1.492(11) . ?
C02G C03I 1.507(11) . ?
C02I C02U 1.326(11) . ?
C02I C03D 1.520(11) . ?
C02J H02E 0.9600 . ?
C02J H02F 0.9600 . ?
C02J H02G 0.9600 . ?
C02J C02K 1.491(9) . ?
C02M H02A 0.9600 . ?
C02M H02B 0.9600 . ?
C02M H02C 0.9600 . ?
C02N H02N 0.9300 . ?
C02N C02S 1.414(10) . ?
C02O H02H 0.9600 . ?
C02O H02I 0.9600 . ?
C02O H02J 0.9600 . ?
C02P C036 1.372(12) . ?
C02R H02K 0.9600 . ?
C02R H02L 0.9600 . ?
C02R H02M 0.9600 . ?
C02S H02S 0.9300 . ?
C02T C02X 1.350(12) . ?
C02T C030 1.390(11) . ?
C02U C03B 1.510(11) . ?
C02X C035 1.370(12) . ?
C02Y H02O 0.9600 . ?
C02Y H02P 0.9600 . ?
C02Y H02Q 0.9600 . ?
C032 H03D 0.9600 . ?
C032 H03E 0.9600 . ?
C032 H03F 0.9600 . ?
C033 H033 0.9300 . ?
C034 C03H 1.511(10) . ?
C037 H03A 0.9600 . ?
C037 H03B 0.9600 . ?
C037 H03C 0.9600 . ?
C038 H03U 0.9600 . ?
C038 H03V 0.9600 . ?
C038 H03W 0.9600 . ?
C039 H03G 0.9600 . ?
C039 H03H 0.9600 . ?
C039 H03I 0.9600 . ?
C03A H03J 0.9600 . ?
C03A H03K 0.9600 . ?
C03A H03L 0.9600 . ?
C03B H03X 0.9600 . ?
C03B H03Y 0.9600 . ?
C03B H 0.9600 . ?
C03C H03Z 0.9300 . ?
C03C C03J 1.414(19) . ?
C03C C03M 1.383(16) . ?
C03D H03 0.9600 . ?
C03D HA 0.9600 . ?
C03D HB 0.9600 . ?
C03E H03M 0.9300 . ?
C03E C03F 1.328(13) . ?
C03E C03G 1.356(15) . ?
C03F H03N 0.9300 . ?
C03F C03K 1.340(15) . ?
C03G H03O 0.9300 . ?
C03G C03L 1.432(17) . ?
C03H H03P 0.9600 . ?
C03H H03Q 0.9600 . ?
C03H H03R 0.9600 . ?
C03I H1 0.9600 . ?
C03I HC 0.9600 . ?
C03I HD 0.9600 . ?
C03J H2 0.9300 . ?
C03J C03O 1.375(15) . ?
C03K H03S 0.9300 . ?
C03K C03L 1.389(18) . ?
C03L H03T 0.9300 . ?
C03M H3 0.9300 . ?
C03M C03N 1.390(17) . ?
C03N H4 0.9300 . ?
C03N C03O 1.412(18) . ?
C03O H5 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
C025 Au01 As09 171.93(19) . . ?
C01G Au02 As0A 173.92(18) . . ?
C01D Au03 As0B 178.58(17) . . ?
C01A Au04 As0C 170.89(19) . . ?
C01K Mo05 As0A 76.20(18) . . ?
C01K Mo05 C01L 141.7(3) . . ?
C01K Mo05 C01Q 120.3(3) . . ?
C01K Mo05 C01S 154.8(3) . . ?
C01K Mo05 C02C 107.2(3) . . ?
C01K Mo05 C033 97.9(3) . . ?
C01L Mo05 As0A 133.12(19) . . ?
C01L Mo05 C01Q 58.6(3) . . ?
C01L Mo05 C01S 35.4(2) . . ?
C01L Mo05 C02C 36.1(3) . . ?
C01L Mo05 C033 58.7(3) . . ?
C01Q Mo05 As0A 79.60(16) . . ?
C01S Mo05 As0A 97.87(18) . . ?
C01S Mo05 C01Q 35.0(3) . . ?
C01S Mo05 C033 58.3(3) . . ?
C01W Mo05 As0A 135.42(19) . . ?
C01W Mo05 C01K 77.9(3) . . ?
C01W Mo05 C01L 88.2(3) . . ?
C01W Mo05 C01Q 145.0(2) . . ?
C01W Mo05 C01S 119.8(3) . . ?
C01W Mo05 C02C 88.6(3) . . ?
C01W Mo05 C033 119.9(3) . . ?
C022 Mo05 As0A 76.15(19) . . ?
C022 Mo05 C01K 108.5(3) . . ?
C022 Mo05 C01L 103.3(3) . . ?
C022 Mo05 C01Q 117.2(3) . . ?
C022 Mo05 C01S 93.5(3) . . ?
C022 Mo05 C01W 78.6(3) . . ?
C022 Mo05 C02C 138.3(3) . . ?
C022 Mo05 C033 150.9(3) . . ?
C02C Mo05 As0A 133.61(18) . . ?
C02C Mo05 C01Q 58.3(2) . . ?
C02C Mo05 C01S 59.1(2) . . ?
C02C Mo05 C033 34.7(2) . . ?
C033 Mo05 As0A 99.20(17) . . ?
C033 Mo05 C01Q 34.9(2) . . ?
C01J Mo06 As09 75.03(18) . . ?
C01J Mo06 C01N 142.2(3) . . ?
C01J Mo06 C01O 107.5(3) . . ?
C01J Mo06 C028 153.0(3) . . ?
C01J Mo06 C02N 118.5(3) . . ?
C01J Mo06 C02S 96.7(3) . . ?
C01N Mo06 As09 134.08(17) . . ?
C01N Mo06 C01O 35.9(3) . . ?
C01N Mo06 C028 35.6(2) . . ?
C01N Mo06 C02N 58.7(2) . . ?
C01N Mo06 C02S 58.9(3) . . ?
C01O Mo06 As09 136.49(17) . . ?
C01O Mo06 C028 59.1(2) . . ?
C01O Mo06 C02N 58.5(2) . . ?
C01O Mo06 C02S 35.2(2) . . ?
C027 Mo06 As09 129.7(2) . . ?
C027 Mo06 C01J 77.4(3) . . ?
C027 Mo06 C01N 91.7(3) . . ?
C027 Mo06 C01O 91.7(3) . . ?
C027 Mo06 C028 123.3(3) . . ?
C027 Mo06 C02N 148.6(3) . . ?
C027 Mo06 C02S 122.8(3) . . ?
C028 Mo06 As09 98.52(17) . . ?
C028 Mo06 C02N 34.9(3) . . ?
C028 Mo06 C02S 58.3(3) . . ?
C02N Mo06 As09 81.63(16) . . ?
C02S Mo06 As09 101.64(17) . . ?
C02S Mo06 C02N 34.8(2) . . ?
C02V Mo06 As09 74.1(2) . . ?
C02V Mo06 C01J 112.1(3) . . ?
C02V Mo06 C01N 100.8(3) . . ?
C02V Mo06 C01O 135.8(3) . . ?
C02V Mo06 C027 78.6(3) . . ?
C02V Mo06 C028 90.5(3) . . ?
C02V Mo06 C02N 114.6(3) . . ?
C02V Mo06 C02S 148.0(3) . . ?
C017 Mo07 As0B 73.73(17) . . ?
C017 Mo07 C03E 149.1(3) . . ?
C017 Mo07 C03F 116.0(3) . . ?
C017 Mo07 C03G 146.4(4) . . ?
C017 Mo07 C03K 97.0(3) . . ?
C017 Mo07 C03L 110.3(4) . . ?
C02H Mo07 As0B 127.6(2) . . ?
C02H Mo07 C017 76.5(3) . . ?
C02H Mo07 C03E 128.4(4) . . ?
C02H Mo07 C03F 148.4(3) . . ?
C02H Mo07 C03G 96.2(3) . . ?
C02H Mo07 C03K 120.9(4) . . ?
C02H Mo07 C03L 91.6(4) . . ?
C02L Mo07 As0B 75.7(2) . . ?
C02L Mo07 C017 113.4(3) . . ?
C02L Mo07 C02H 78.1(3) . . ?
C02L Mo07 C03E 91.8(3) . . ?
C02L Mo07 C03F 117.6(3) . . ?
C02L Mo07 C03G 96.6(4) . . ?
C02L Mo07 C03K 147.9(3) . . ?
C02L Mo07 C03L 131.0(5) . . ?
C03E Mo07 As0B 97.0(3) . . ?
C03E Mo07 C03F 33.1(3) . . ?
C03E Mo07 C03K 56.1(3) . . ?
C03F Mo07 As0B 83.9(2) . . ?
C03G Mo07 As0B 131.0(3) . . ?
C03G Mo07 C03E 34.2(4) . . ?
C03G Mo07 C03F 56.6(3) . . ?
C03G Mo07 C03K 58.2(4) . . ?
C03K Mo07 As0B 104.8(4) . . ?
C03K Mo07 C03F 33.4(4) . . ?
C03L Mo07 As0B 139.0(4) . . ?
C03L Mo07 C03E 57.8(4) . . ?
C03L Mo07 C03F 57.0(4) . . ?
C03L Mo07 C03G 36.4(4) . . ?
C03L Mo07 C03K 35.0(4) . . ?
C02Q Mo08 As0C 74.6(2) . . ?
C02Q Mo08 C02Z 78.4(3) . . ?
C02Q Mo08 C03C 120.5(4) . . ?
C02Q Mo08 C03J 154.3(4) . . ?
C02Q Mo08 C03M 97.8(4) . . ?
C02Q Mo08 C03N 106.7(4) . . ?
C02Q Mo08 C03O 140.7(4) . . ?
C02W Mo08 As0C 74.1(2) . . ?
C02W Mo08 C02Q 107.3(3) . . ?
C02W Mo08 C02Z 77.7(3) . . ?
C02W Mo08 C03C 117.7(4) . . ?
C02W Mo08 C03J 95.5(4) . . ?
C02W Mo08 C03M 151.1(4) . . ?
C02W Mo08 C03N 140.6(4) . . ?
C02W Mo08 C03O 105.8(4) . . ?
C02Z Mo08 As0C 132.5(2) . . ?
C02Z Mo08 C03C 145.3(4) . . ?
C02Z Mo08 C03J 118.9(4) . . ?
C02Z Mo08 C03M 122.1(4) . . ?
C02Z Mo08 C03N 90.3(4) . . ?
C02Z Mo08 C03O 88.6(4) . . ?
C03C Mo08 As0C 82.1(3) . . ?
C03J Mo08 As0C 101.3(3) . . ?
C03J Mo08 C03C 34.9(4) . . ?
C03J Mo08 C03M 57.4(5) . . ?
C03M Mo08 As0C 99.9(3) . . ?
C03M Mo08 C03C 34.1(4) . . ?
C03N Mo08 As0C 134.6(3) . . ?
C03N Mo08 C03C 57.5(4) . . ?
C03N Mo08 C03J 57.7(4) . . ?
C03N Mo08 C03M 34.8(4) . . ?
C03N Mo08 C03O 35.7(4) . . ?
C03O Mo08 As0C 135.5(3) . . ?
C03O Mo08 C03C 58.0(5) . . ?
C03O Mo08 C03J 34.4(4) . . ?
C03O Mo08 C03M 58.5(5) . . ?
Au01 As09 Mo06 108.90(3) . . ?
C019 As09 Au01 120.8(2) . . ?
C019 As09 Mo06 111.9(2) . . ?
C01E As09 Au01 116.5(2) . . ?
C01E As09 Mo06 108.91(19) . . ?
C01E As09 C019 88.2(3) . . ?
Au02 As0A Mo05 110.63(3) . . ?
C01Y As0A Au02 118.8(2) . . ?
C01Y As0A Mo05 113.01(19) . . ?
C02K As0A Au02 114.5(2) . . ?
C02K As0A Mo05 109.2(2) . . ?
C02K As0A C01Y 88.8(3) . . ?
Au03 As0B Mo07 114.26(3) . . ?
C023 As0B Au03 112.8(2) . . ?
C023 As0B Mo07 111.84(19) . . ?
C023 As0B C02B 88.7(3) . . ?
C02B As0B Au03 114.44(19) . . ?
C02B As0B Mo07 112.24(19) . . ?
Au04 As0C Mo08 106.33(3) . . ?
C02F As0C Au04 120.8(2) . . ?
C02F As0C Mo08 115.1(2) . . ?
C02F As0C C02U 88.4(3) . . ?
C02U As0C Au04 113.4(2) . . ?
C02U As0C Mo08 112.0(2) . . ?
O00I C017 Mo07 176.6(5) . . ?
C02A C019 As09 108.8(5) . . ?
C02A C019 C02M 129.7(7) . . ?
C02M C019 As09 121.6(5) . . ?
C026 C01A Au04 121.5(5) . . ?
C030 C01A Au04 124.3(5) . . ?
C030 C01A C026 113.5(6) . . ?
F00E C01C C01D 120.0(6) . . ?
F00E C01C C01Z 116.6(6) . . ?
C01D C01C C01Z 123.4(6) . . ?
C01C C01D Au03 121.2(5) . . ?
C01C C01D C029 115.4(6) . . ?
C029 C01D Au03 123.4(5) . . ?
C01H C01E As09 108.9(5) . . ?
C01H C01E C01M 127.9(6) . . ?
C01M C01E As09 123.2(5) . . ?
F00D C01F C01U 116.1(6) . . ?
F00D C01F C025 119.6(6) . . ?
C01U C01F C025 124.4(6) . . ?
C01P C01G Au02 122.6(5) . . ?
C020 C01G Au02 121.2(5) . . ?
C020 C01G C01P 116.0(6) . . ?
C01E C01H C01R 123.7(7) . . ?
C01E C01H C02A 116.7(6) . . ?
C02A C01H C01R 119.6(6) . . ?
C02K C01I C01V 116.3(6) . . ?
C02K C01I C02O 124.9(7) . . ?
C02O C01I C01V 118.7(6) . . ?
O00S C01J Mo06 176.9(6) . . ?
O00Y C01K Mo05 176.7(6) . . ?
Mo05 C01L H01L 119.6 . . ?
C01S C01L Mo05 73.4(4) . . ?
C01S C01L H01L 126.2 . . ?
C01S C01L C02C 107.7(6) . . ?
C02C C01L Mo05 72.7(3) . . ?
C02C C01L H01L 126.2 . . ?
C01E C01M H01A 109.5 . . ?
C01E C01M H01B 109.5 . . ?
C01E C01M H01C 109.5 . . ?
H01A C01M H01B 109.5 . . ?
H01A C01M H01C 109.5 . . ?
H01B C01M H01C 109.5 . . ?
Mo06 C01N H01N 120.2 . . ?
C01O C01N Mo06 72.2(3) . . ?
C01O C01N H01N 126.3 . . ?
C028 C01N Mo06 73.2(3) . . ?
C028 C01N H01N 126.3 . . ?
C028 C01N C01O 107.5(7) . . ?
Mo06 C01O H01O 119.6 . . ?
C01N C01O Mo06 71.9(3) . . ?
C01N C01O H01O 126.0 . . ?
C02S C01O Mo06 74.3(4) . . ?
C02S C01O C01N 108.1(6) . . ?
C02S C01O H01O 126.0 . . ?
F00R C01P C01G 120.7(6) . . ?
F00R C01P C01X 116.0(6) . . ?
C01G C01P C01X 123.3(7) . . ?
Mo05 C01Q H01Q 122.1 . . ?
C01S C01Q Mo05 71.4(4) . . ?
C01S C01Q H01Q 126.1 . . ?
C01S C01Q C033 107.7(6) . . ?
C033 C01Q Mo05 72.1(4) . . ?
C033 C01Q H01Q 126.1 . . ?
C01H C01R H01D 109.5 . . ?
C01H C01R H01E 109.5 . . ?
C01H C01R H01F 109.5 . . ?
H01D C01R H01E 109.5 . . ?
H01D C01R H01F 109.5 . . ?
H01E C01R H01F 109.5 . . ?
Mo05 C01S H01S 121.0 . . ?
C01L C01S Mo05 71.2(4) . . ?
C01L C01S C01Q 108.1(6) . . ?
C01L C01S H01S 126.0 . . ?
C01Q C01S Mo05 73.6(4) . . ?
C01Q C01S H01S 126.0 . . ?
F00M C01T C024 119.5(6) . . ?
F00M C01T C029 121.5(7) . . ?
C024 C01T C029 118.9(6) . . ?
F00L C01U C01F 121.6(6) . . ?
F00L C01U C02D 119.5(6) . . ?
C01F C01U C02D 118.9(6) . . ?
C01I C01V C032 119.5(7) . . ?
C01Y C01V C01I 116.6(6) . . ?
C01Y C01V C032 123.8(7) . . ?
O00W C01W Mo05 179.1(6) . . ?
F00Q C01X C01P 122.5(7) . . ?
F00Q C01X C02P 118.7(7) . . ?
C01P C01X C02P 118.8(7) . . ?
C01V C01Y As0A 108.8(5) . . ?
C01V C01Y C02R 128.5(6) . . ?
C02R C01Y As0A 122.6(5) . . ?
F00O C01Z C01C 121.4(6) . . ?
F00O C01Z C024 119.6(6) . . ?
C024 C01Z C01C 119.0(6) . . ?
F00H C020 C01G 120.6(6) . . ?
F00H C020 C036 117.0(7) . . ?
C01G C020 C036 122.4(7) . . ?
F00K C021 C025 119.3(6) . . ?
F00K C021 C031 117.6(6) . . ?
C031 C021 C025 123.1(7) . . ?
O00U C022 Mo05 176.9(7) . . ?
C02E C023 As0B 109.3(5) . . ?
C02E C023 C02Y 128.4(7) . . ?
C02Y C023 As0B 122.2(5) . . ?
F00G C024 C01T 120.6(7) . . ?
F00G C024 C01Z 119.7(6) . . ?
C01T C024 C01Z 119.7(6) . . ?
C01F C025 Au01 121.4(5) . . ?
C021 C025 Au01 123.9(5) . . ?
C021 C025 C01F 114.3(6) . . ?
F010 C026 C01A 119.4(7) . . ?
F010 C026 C035 115.7(7) . . ?
C035 C026 C01A 125.0(7) . . ?
O00Z C027 Mo06 178.8(7) . . ?
Mo06 C028 H028 120.5 . . ?
C01N C028 Mo06 71.2(3) . . ?
C01N C028 H028 125.8 . . ?
C02N C028 Mo06 74.2(4) . . ?
C02N C028 C01N 108.4(6) . . ?
C02N C028 H028 125.8 . . ?
F00N C029 C01D 119.9(6) . . ?
F00N C029 C01T 116.6(6) . . ?
C01D C029 C01T 123.4(6) . . ?
C019 C02A C01H 117.4(6) . . ?
C019 C02A C037 124.1(8) . . ?
C01H C02A C037 118.5(7) . . ?
C034 C02B As0B 108.4(6) . . ?
C034 C02B C039 130.1(7) . . ?
C039 C02B As0B 121.5(5) . . ?
Mo05 C02C H02D 120.7 . . ?
C01L C02C Mo05 71.2(4) . . ?
C01L C02C H02D 126.2 . . ?
C033 C02C Mo05 73.7(4) . . ?
C033 C02C C01L 107.6(6) . . ?
C033 C02C H02D 126.2 . . ?
F00F C02D C01U 120.2(7) . . ?
F00F C02D C031 121.3(6) . . ?
C031 C02D C01U 118.5(6) . . ?
C023 C02E C034 115.9(6) . . ?
C023 C02E C03A 123.8(8) . . ?
C034 C02E C03A 120.3(7) . . ?
C02G C02F As0C 109.2(5) . . ?
C02G C02F C038 127.8(7) . . ?
C038 C02F As0C 123.0(6) . . ?
C02F C02G C02I 116.2(7) . . ?
C02F C02G C03I 124.3(8) . . ?
C02I C02G C03I 119.5(8) . . ?
O015 C02H Mo07 178.5(8) . . ?
C02G C02I C03D 119.5(8) . . ?
C02U C02I C02G 116.5(7) . . ?
C02U C02I C03D 124.1(8) . . ?
H02E C02J H02F 109.5 . . ?
H02E C02J H02G 109.5 . . ?
H02F C02J H02G 109.5 . . ?
C02K C02J H02E 109.5 . . ?
C02K C02J H02F 109.5 . . ?
C02K C02J H02G 109.5 . . ?
C01I C02K As0A 109.3(5) . . ?
C01I C02K C02J 128.0(6) . . ?
C02J C02K As0A 122.7(5) . . ?
O016 C02L Mo07 174.3(7) . . ?
C019 C02M H02A 109.5 . . ?
C019 C02M H02B 109.5 . . ?
C019 C02M H02C 109.5 . . ?
H02A C02M H02B 109.5 . . ?
H02A C02M H02C 109.5 . . ?
H02B C02M H02C 109.5 . . ?
Mo06 C02N H02N 122.6 . . ?
C028 C02N Mo06 71.0(4) . . ?
C028 C02N H02N 126.0 . . ?
C028 C02N C02S 108.0(6) . . ?
C02S C02N Mo06 72.1(4) . . ?
C02S C02N H02N 126.0 . . ?
C01I C02O H02H 109.5 . . ?
C01I C02O H02I 109.5 . . ?
C01I C02O H02J 109.5 . . ?
H02H C02O H02I 109.5 . . ?
H02H C02O H02J 109.5 . . ?
H02I C02O H02J 109.5 . . ?
F00P C02P C01X 120.1(7) . . ?
F00P C02P C036 120.6(7) . . ?
C036 C02P C01X 119.2(7) . . ?
O011 C02Q Mo08 177.6(7) . . ?
C01Y C02R H02K 109.5 . . ?
C01Y C02R H02L 109.5 . . ?
C01Y C02R H02M 109.5 . . ?
H02K C02R H02L 109.5 . . ?
H02K C02R H02M 109.5 . . ?
H02L C02R H02M 109.5 . . ?
Mo06 C02S H02S 122.1 . . ?
C01O C02S Mo06 70.5(4) . . ?
C01O C02S C02N 108.0(7) . . ?
C01O C02S H02S 126.0 . . ?
C02N C02S Mo06 73.1(4) . . ?
C02N C02S H02S 126.0 . . ?
F014 C02T C02X 119.5(8) . . ?
F014 C02T C030 121.1(8) . . ?
C02X C02T C030 119.3(7) . . ?
C02I C02U As0C 109.8(6) . . ?
C02I C02U C03B 127.7(8) . . ?
C03B C02U As0C 122.5(6) . . ?
O013 C02V Mo06 175.4(7) . . ?
O018 C02W Mo08 177.3(7) . . ?
F00T C02X C02T 119.1(8) . . ?
F00T C02X C035 121.2(8) . . ?
C02T C02X C035 119.7(7) . . ?
C023 C02Y H02O 109.5 . . ?
C023 C02Y H02P 109.5 . . ?
C023 C02Y H02Q 109.5 . . ?
H02O C02Y H02P 109.5 . . ?
H02O C02Y H02Q 109.5 . . ?
H02P C02Y H02Q 109.5 . . ?
O012 C02Z Mo08 178.3(7) . . ?
F00V C030 C01A 120.1(7) . . ?
F00V C030 C02T 116.0(7) . . ?
C01A C030 C02T 123.8(7) . . ?
F00J C031 C021 120.9(7) . . ?
F00J C031 C02D 118.2(6) . . ?
C021 C031 C02D 120.8(6) . . ?
C01V C032 H03D 109.5 . . ?
C01V C032 H03E 109.5 . . ?
C01V C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
Mo05 C033 H033 121.6 . . ?
C01Q C033 Mo05 73.0(4) . . ?
C01Q C033 H033 125.5 . . ?
C02C C033 Mo05 71.6(4) . . ?
C02C C033 C01Q 109.0(7) . . ?
C02C C033 H033 125.5 . . ?
C02B C034 C02E 117.6(7) . . ?
C02B C034 C03H 122.5(8) . . ?
C02E C034 C03H 119.9(7) . . ?
F01B C035 C026 122.1(8) . . ?
F01B C035 C02X 119.2(8) . . ?
C026 C035 C02X 118.7(7) . . ?
F00X C036 C020 120.3(8) . . ?
F00X C036 C02P 119.5(7) . . ?
C02P C036 C020 120.2(7) . . ?
C02A C037 H03A 109.5 . . ?
C02A C037 H03B 109.5 . . ?
C02A C037 H03C 109.5 . . ?
H03A C037 H03B 109.5 . . ?
H03A C037 H03C 109.5 . . ?
H03B C037 H03C 109.5 . . ?
C02F C038 H03U 109.5 . . ?
C02F C038 H03V 109.5 . . ?
C02F C038 H03W 109.5 . . ?
H03U C038 H03V 109.5 . . ?
H03U C038 H03W 109.5 . . ?
H03V C038 H03W 109.5 . . ?
C02B C039 H03G 109.5 . . ?
C02B C039 H03H 109.5 . . ?
C02B C039 H03I 109.5 . . ?
H03G C039 H03H 109.5 . . ?
H03G C039 H03I 109.5 . . ?
H03H C039 H03I 109.5 . . ?
C02E C03A H03J 109.5 . . ?
C02E C03A H03K 109.5 . . ?
C02E C03A H03L 109.5 . . ?
H03J C03A H03K 109.5 . . ?
H03J C03A H03L 109.5 . . ?
H03K C03A H03L 109.5 . . ?
C02U C03B H03X 109.5 . . ?
C02U C03B H03Y 109.5 . . ?
C02U C03B H 109.5 . . ?
H03X C03B H03Y 109.5 . . ?
H03X C03B H 109.5 . . ?
H03Y C03B H 109.5 . . ?
Mo08 C03C H03Z 122.3 . . ?
C03J C03C Mo08 71.3(7) . . ?
C03J C03C H03Z 126.4 . . ?
C03M C03C Mo08 71.7(7) . . ?
C03M C03C H03Z 126.4 . . ?
C03M C03C C03J 107.2(12) . . ?
C02I C03D H03 109.5 . . ?
C02I C03D HA 109.5 . . ?
C02I C03D HB 109.5 . . ?
H03 C03D HA 109.5 . . ?
H03 C03D HB 109.5 . . ?
HA C03D HB 109.5 . . ?
Mo07 C03E H03M 120.1 . . ?
C03F C03E Mo07 74.6(5) . . ?
C03F C03E H03M 125.0 . . ?
C03F C03E C03G 110.1(9) . . ?
C03G C03E Mo07 72.0(5) . . ?
C03G C03E H03M 125.0 . . ?
Mo07 C03F H03N 121.8 . . ?
C03E C03F Mo07 72.3(5) . . ?
C03E C03F H03N 125.1 . . ?
C03E C03F C03K 109.7(10) . . ?
C03K C03F Mo07 72.4(5) . . ?
C03K C03F H03N 125.1 . . ?
Mo07 C03G H03O 119.5 . . ?
C03E C03G Mo07 73.8(5) . . ?
C03E C03G H03O 126.9 . . ?
C03E C03G C03L 106.2(9) . . ?
C03L C03G Mo07 71.8(5) . . ?
C03L C03G H03O 126.9 . . ?
C034 C03H H03P 109.5 . . ?
C034 C03H H03Q 109.5 . . ?
C034 C03H H03R 109.5 . . ?
H03P C03H H03Q 109.5 . . ?
H03P C03H H03R 109.5 . . ?
H03Q C03H H03R 109.5 . . ?
C02G C03I H1 109.5 . . ?
C02G C03I HC 109.5 . . ?
C02G C03I HD 109.5 . . ?
H1 C03I HC 109.5 . . ?
H1 C03I HD 109.5 . . ?
HC C03I HD 109.5 . . ?
Mo08 C03J H2 121.0 . . ?
C03C C03J Mo08 73.8(7) . . ?
C03C C03J H2 125.5 . . ?
C03O C03J Mo08 71.4(7) . . ?
C03O C03J C03C 109.0(13) . . ?
C03O C03J H2 125.5 . . ?
Mo07 C03K H03S 120.4 . . ?
C03F C03K Mo07 74.2(5) . . ?
C03F C03K H03S 125.8 . . ?
C03F C03K C03L 108.5(10) . . ?
C03L C03K Mo07 71.4(5) . . ?
C03L C03K H03S 125.8 . . ?
Mo07 C03L H03T 119.4 . . ?
C03G C03L Mo07 71.9(5) . . ?
C03G C03L H03T 127.2 . . ?
C03K C03L Mo07 73.6(5) . . ?
C03K C03L C03G 105.5(9) . . ?
C03K C03L H03T 127.2 . . ?
Mo08 C03M H3 121.0 . . ?
C03C C03M Mo08 74.2(7) . . ?
C03C C03M H3 125.8 . . ?
C03C C03M C03N 108.4(14) . . ?
C03N C03M Mo08 70.8(7) . . ?
C03N C03M H3 125.8 . . ?
Mo08 C03N H4 119.1 . . ?
C03M C03N Mo08 74.4(7) . . ?
C03M C03N H4 125.8 . . ?
C03M C03N C03O 108.3(11) . . ?
C03O C03N Mo08 72.5(6) . . ?
C03O C03N H4 125.8 . . ?
Mo08 C03O H5 119.4 . . ?
C03J C03O Mo08 74.2(7) . . ?
C03J C03O C03N 107.0(14) . . ?
C03J C03O H5 126.5 . . ?
C03N C03O Mo08 71.8(7) . . ?
C03N C03O H5 126.5 . . ?

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
Au02 C01G C01P F00R -5.1(10) . . . . ?
Au02 C01G C01P C01X 173.3(6) . . . . ?
Au02 C01G C020 F00H 6.3(10) . . . . ?
Au02 C01G C020 C036 -174.4(6) . . . . ?
Au03 C01D C029 F00N -1.3(9) . . . . ?
Au03 C01D C029 C01T 179.2(5) . . . . ?
Au04 C01A C026 F010 -9.9(10) . . . . ?
Au04 C01A C026 C035 171.4(6) . . . . ?
Au04 C01A C030 F00V 6.0(12) . . . . ?
Au04 C01A C030 C02T -171.1(7) . . . . ?
Mo05 C01L C01S C01Q 64.9(4) . . . . ?
Mo05 C01L C02C C033 -65.3(4) . . . . ?
Mo05 C01Q C01S C01L -63.3(4) . . . . ?
Mo05 C01Q C033 C02C 63.0(4) . . . . ?
Mo05 C02C C033 C01Q -63.9(4) . . . . ?
Mo06 C01N C01O C02S -66.1(4) . . . . ?
Mo06 C01N C028 C02N 65.4(5) . . . . ?
Mo06 C01O C02S C02N -63.9(4) . . . . ?
Mo06 C028 C02N C02S 62.9(4) . . . . ?
Mo06 C02N C02S C01O 62.2(4) . . . . ?
Mo07 C03E C03F C03K -63.2(6) . . . . ?
Mo07 C03E C03G C03L 64.9(6) . . . . ?
Mo07 C03F C03K C03L -63.6(6) . . . . ?
Mo07 C03G C03L C03K 66.5(6) . . . . ?
Mo07 C03K C03L C03G -65.2(6) . . . . ?
Mo08 C03C C03J C03O 63.2(7) . . . . ?
Mo08 C03C C03M C03N -62.9(7) . . . . ?
Mo08 C03J C03O C03N 64.8(7) . . . . ?
Mo08 C03M C03N C03O -65.1(7) . . . . ?
Mo08 C03N C03O C03J -66.4(7) . . . . ?
As09 C019 C02A C01H 0.2(8) . . . . ?
As09 C019 C02A C037 -177.7(6) . . . . ?
As09 C01E C01H C01R 176.8(6) . . . . ?
As09 C01E C01H C02A -1.9(7) . . . . ?
As0B C023 C02E C034 -0.2(7) . . . . ?
As0B C023 C02E C03A -178.6(5) . . . . ?
As0B C02B C034 C02E 0.6(7) . . . . ?
As0B C02B C034 C03H -178.4(5) . . . . ?
As0C C02F C02G C02I 0.3(8) . . . . ?
As0C C02F C02G C03I -179.8(6) . . . . ?
F00D C01F C01U F00L -0.1(10) . . . . ?
F00D C01F C01U C02D -179.8(6) . . . . ?
F00D C01F C025 Au01 7.7(9) . . . . ?
F00D C01F C025 C021 -179.6(6) . . . . ?
F00E C01C C01D Au03 2.1(8) . . . . ?
F00E C01C C01D C029 -179.2(6) . . . . ?
F00E C01C C01Z F00O 0.5(10) . . . . ?
F00E C01C C01Z C024 179.1(6) . . . . ?
F00F C02D C031 F00J -0.5(11) . . . . ?
F00F C02D C031 C021 -179.4(7) . . . . ?
F00H C020 C036 F00X 0.9(12) . . . . ?
F00H C020 C036 C02P -179.8(7) . . . . ?
F00K C021 C025 Au01 -6.4(10) . . . . ?
F00K C021 C025 C01F -178.9(6) . . . . ?
F00K C021 C031 F00J -1.5(11) . . . . ?
F00K C021 C031 C02D 177.4(7) . . . . ?
F00L C01U C02D F00F 0.6(11) . . . . ?
F00L C01U C02D C031 179.4(7) . . . . ?
F00M C01T C024 F00G -0.2(11) . . . . ?
F00M C01T C024 C01Z -180.0(6) . . . . ?
F00M C01T C029 F00N 0.3(10) . . . . ?
F00M C01T C029 C01D 179.9(7) . . . . ?
F00O C01Z C024 F00G -1.4(10) . . . . ?
F00O C01Z C024 C01T 178.3(6) . . . . ?
F00P C02P C036 F00X -1.3(12) . . . . ?
F00P C02P C036 C020 179.5(7) . . . . ?
F00Q C01X C02P F00P -0.1(11) . . . . ?
F00Q C01X C02P C036 -179.7(7) . . . . ?
F00R C01P C01X F00Q -0.7(11) . . . . ?
F00R C01P C01X C02P 179.7(7) . . . . ?
F00T C02X C035 F01B 0.1(12) . . . . ?
F00T C02X C035 C026 179.4(7) . . . . ?
F010 C026 C035 F01B 0.0(12) . . . . ?
F010 C026 C035 C02X -179.2(7) . . . . ?
F014 C02T C02X F00T 2.5(12) . . . . ?
F014 C02T C02X C035 -179.2(8) . . . . ?
F014 C02T C030 F00V 1.2(13) . . . . ?
F014 C02T C030 C01A 178.4(8) . . . . ?
C01A C026 C035 F01B 178.7(8) . . . . ?
C01A C026 C035 C02X -0.5(13) . . . . ?
C01C C01D C029 F00N 180.0(6) . . . . ?
C01C C01D C029 C01T 0.5(10) . . . . ?
C01C C01Z C024 F00G 180.0(6) . . . . ?
C01C C01Z C024 C01T -0.3(10) . . . . ?
C01D C01C C01Z F00O 180.0(6) . . . . ?
C01D C01C C01Z C024 -1.4(10) . . . . ?
C01E C01H C02A C019 1.2(9) . . . . ?
C01E C01H C02A C037 179.2(6) . . . . ?
C01F C01U C02D F00F -179.6(6) . . . . ?
C01F C01U C02D C031 -0.9(11) . . . . ?
C01G C01P C01X F00Q -179.2(7) . . . . ?
C01G C01P C01X C02P 1.2(12) . . . . ?
C01G C020 C036 F00X -178.4(7) . . . . ?
C01G C020 C036 C02P 0.8(12) . . . . ?
C01I C01V C01Y As0A 0.4(7) . . . . ?
C01I C01V C01Y C02R -177.6(6) . . . . ?
C01L C02C C033 Mo05 63.6(4) . . . . ?
C01L C02C C033 C01Q -0.3(7) . . . . ?
C01M C01E C01H C01R -0.8(11) . . . . ?
C01M C01E C01H C02A -179.5(6) . . . . ?
C01N C01O C02S Mo06 64.5(4) . . . . ?
C01N C01O C02S C02N 0.6(7) . . . . ?
C01N C028 C02N Mo06 -63.5(4) . . . . ?
C01N C028 C02N C02S -0.5(7) . . . . ?
C01O C01N C028 Mo06 -64.5(4) . . . . ?
C01O C01N C028 C02N 0.8(7) . . . . ?
C01P C01G C020 F00H -179.0(7) . . . . ?
C01P C01G C020 C036 0.3(11) . . . . ?
C01P C01X C02P F00P 179.6(7) . . . . ?
C01P C01X C02P C036 0.0(11) . . . . ?
C01R C01H C02A C019 -177.5(6) . . . . ?
C01R C01H C02A C037 0.5(10) . . . . ?
C01S C01L C02C Mo05 65.6(4) . . . . ?
C01S C01L C02C C033 0.3(7) . . . . ?
C01S C01Q C033 Mo05 -62.9(4) . . . . ?
C01S C01Q C033 C02C 0.1(7) . . . . ?
C01U C01F C025 Au01 -171.4(6) . . . . ?
C01U C01F C025 C021 1.3(10) . . . . ?
C01U C02D C031 F00J -179.3(7) . . . . ?
C01U C02D C031 C021 1.8(11) . . . . ?
C01V C01I C02K As0A -2.3(7) . . . . ?
C01V C01I C02K C02J 179.2(6) . . . . ?
C01X C02P C036 F00X 178.3(7) . . . . ?
C01X C02P C036 C020 -0.9(12) . . . . ?
C01Z C01C C01D Au03 -177.4(5) . . . . ?
C01Z C01C C01D C029 1.3(10) . . . . ?
C020 C01G C01P F00R -179.7(7) . . . . ?
C020 C01G C01P C01X -1.3(11) . . . . ?
C023 C02E C034 C02B -0.3(9) . . . . ?
C023 C02E C034 C03H 178.7(6) . . . . ?
C024 C01T C029 F00N 178.4(6) . . . . ?
C024 C01T C029 C01D -2.1(11) . . . . ?
C025 C01F C01U F00L 179.0(7) . . . . ?
C025 C01F C01U C02D -0.7(11) . . . . ?
C025 C021 C031 F00J 179.9(7) . . . . ?
C025 C021 C031 C02D -1.2(12) . . . . ?
C026 C01A C030 F00V 177.4(8) . . . . ?
C026 C01A C030 C02T 0.3(12) . . . . ?
C028 C01N C01O Mo06 65.2(4) . . . . ?
C028 C01N C01O C02S -0.9(7) . . . . ?
C028 C02N C02S Mo06 -62.2(4) . . . . ?
C028 C02N C02S C01O 0.0(7) . . . . ?
C029 C01T C024 F00G -178.3(6) . . . . ?
C029 C01T C024 C01Z 2.0(11) . . . . ?
C02C C01L C01S Mo05 -65.2(4) . . . . ?
C02C C01L C01S C01Q -0.3(7) . . . . ?
C02F C02G C02I C02U 0.1(10) . . . . ?
C02F C02G C02I C03D -179.0(7) . . . . ?
C02G C02I C02U As0C -0.5(8) . . . . ?
C02G C02I C02U C03B -178.5(8) . . . . ?
C02K C01I C01V C01Y 1.4(9) . . . . ?
C02K C01I C01V C032 179.4(6) . . . . ?
C02M C019 C02A C01H -179.9(7) . . . . ?
C02M C019 C02A C037 2.2(12) . . . . ?
C02O C01I C01V C01Y -179.1(6) . . . . ?
C02O C01I C01V C032 -1.1(9) . . . . ?
C02O C01I C02K As0A 178.2(6) . . . . ?
C02O C01I C02K C02J -0.2(12) . . . . ?
C02T C02X C035 F01B -178.1(8) . . . . ?
C02T C02X C035 C026 1.1(12) . . . . ?
C02X C02T C030 F00V -176.8(8) . . . . ?
C02X C02T C030 C01A 0.4(14) . . . . ?
C02Y C023 C02E C034 178.8(6) . . . . ?
C02Y C023 C02E C03A 0.4(11) . . . . ?
C030 C01A C026 F010 178.5(7) . . . . ?
C030 C01A C026 C035 -0.2(12) . . . . ?
C030 C02T C02X F00T -179.4(7) . . . . ?
C030 C02T C02X C035 -1.1(13) . . . . ?
C031 C021 C025 Au01 172.1(6) . . . . ?
C031 C021 C025 C01F -0.3(11) . . . . ?
C032 C01V C01Y As0A -177.5(5) . . . . ?
C032 C01V C01Y C02R 4.5(11) . . . . ?
C033 C01Q C01S Mo05 63.4(4) . . . . ?
C033 C01Q C01S C01L 0.1(7) . . . . ?
C038 C02F C02G C02I 177.8(7) . . . . ?
C038 C02F C02G C03I -2.3(13) . . . . ?
C039 C02B C034 C02E -178.7(6) . . . . ?
C039 C02B C034 C03H 2.3(11) . . . . ?
C03A C02E C034 C02B 178.1(6) . . . . ?
C03A C02E C034 C03H -2.9(10) . . . . ?
C03C C03J C03O Mo08 -64.7(8) . . . . ?
C03C C03J C03O C03N 0.1(12) . . . . ?
C03C C03M C03N Mo08 65.1(8) . . . . ?
C03C C03M C03N C03O 0.1(12) . . . . ?
C03D C02I C02U As0C 178.6(6) . . . . ?
C03D C02I C02U C03B 0.5(13) . . . . ?
C03E C03F C03K Mo07 63.1(6) . . . . ?
C03E C03F C03K C03L -0.5(10) . . . . ?
C03E C03G C03L Mo07 -66.3(6) . . . . ?
C03E C03G C03L C03K 0.1(10) . . . . ?
C03F C03E C03G Mo07 -65.4(6) . . . . ?
C03F C03E C03G C03L -0.5(10) . . . . ?
C03F C03K C03L Mo07 65.5(6) . . . . ?
C03F C03K C03L C03G 0.2(10) . . . . ?
C03G C03E C03F Mo07 63.8(6) . . . . ?
C03G C03E C03F C03K 0.6(10) . . . . ?
C03I C02G C02I C02U -179.8(7) . . . . ?
C03I C02G C02I C03D 1.1(11) . . . . ?
C03J C03C C03M Mo08 62.9(8) . . . . ?
C03J C03C C03M C03N 0.0(12) . . . . ?
C03M C03C C03J Mo08 -63.2(7) . . . . ?
C03M C03C C03J C03O 0.0(12) . . . . ?
C03M C03N C03O Mo08 66.3(7) . . . . ?
C03M C03N C03O C03J -0.1(12) . . . . ?



_ins_header                      
;
TITL RMK_225_Ca_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  23.889263  38.400152  14.804860  90.0000 136.5307  90.0000
ZERR   16.00   0.000500   0.000283   0.000317   0.0000   0.0039   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H O F As Mo Au
UNIT 352.00 272.00 48.00 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 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.879
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/Et2O'
_chemical_properties_physical    Air-sensitive
