#------------------------------------------------------------------------------
#$Date: 2023-08-10 01:53:15 +0300 (Thu, 10 Aug 2023) $
#$Revision: 285607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713705.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713705
loop_
_publ_author_name
'Hill, Anthony'
'Kirk, Ryan M.'
_publ_section_title
;
 Free and Coordinated Biarsolyls
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02070C
_journal_year                    2023
_chemical_formula_moiety         'C22 H17 As Au F5 Mo O3'
_chemical_formula_sum            'C22 H17 As Au F5 Mo O3'
_chemical_formula_weight         792.18
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2b0ff7
_audit_creation_date             2022-01-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-29 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 136.531(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.8893(5)
_cell_length_b                   38.4002(3)
_cell_length_c                   14.8049(3)
_cell_measurement_reflns_used    14490
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5910
_cell_measurement_theta_min      5.3610
_cell_volume                     9343.4(7)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             5952
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/Et2O'
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.058
_exptl_crystal_size_rad          0.038
_refine_diff_density_max         3.861
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.137
_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_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0369
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15682
_reflns_number_total             18440
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02070c2.cif
_cod_data_source_block           rmk_225_ca_scale
_cod_original_cell_volume        9343.4(6)
_cod_database_code               7713705
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C22H17As1Au1Mo1F5O3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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)
;
_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
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'
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 . . .
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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01364B 2023
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
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
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_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_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) . . . . ?
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
