# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_b_scale
_database_code_depnum_ccdc_archive 'CCDC 2145352'
loop_
_audit_author_name
_audit_author_address
'Ryan M. Kirk'
;The Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-06-19 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         'C17 H21 As Mo O3 Si'
_chemical_formula_sum            'C17 H21 As Mo O3 Si'
_chemical_formula_weight         472.29
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H21As1Mo1O3Si1
_chemical_oxdiff_usercomment     'hexane at -30'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.65790(10)
_cell_length_b                   13.0043(2)
_cell_length_c                   22.3782(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1937.53(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.6600
_cell_measurement_theta_min      5.1920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.116
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 5 0.0303
0 -8 -5 0.0281
4 1 -3 0.1705
-4 -1 3 0.2160
0 -2 -14 0.0339
0 2 14 0.0250
0 6 -10 0.0277
0 -6 10 0.0242

_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.066
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
-0.1121 7.8738 5.2184 -0.2255 -0.9458 -0.2336
-0.0877 -7.9088 -5.0662 0.2279 0.9555 0.1871
4.1979 0.8816 -3.1028 -0.0553 -0.2218 0.9735
-4.1978 -0.8903 3.0970 0.0556 0.2228 -0.9733
-0.3681 -2.4432 -13.8499 -0.6330 0.7405 0.2259
0.0237 2.4696 13.8909 0.6191 -0.7245 -0.3029
-0.1280 6.3531 -9.5583 -0.9558 -0.2840 0.0758
-0.2274 -6.2051 9.8230 0.9461 0.2809 -0.1612

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7373
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.817
_diffrn_reflns_theta_min         3.932
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -38.00   1.00    1.00    --  -37.08 -57.00  90.00   58
  2  ω     18.00  66.00   1.00    1.00    --   37.08  38.00 120.00   48
  3  ω    -28.00  37.00   1.00    1.00    --   37.08 -57.00 120.00   65
  4  ω     29.00  89.00   1.00    1.00    --   37.08-125.00 -30.00   60
  5  ω     43.00  70.00   1.00    1.00    --   37.08-125.00-120.00   27
  6  ω     46.00  71.00   1.00    1.00    --   37.08 -99.00  90.00   25
  7  ω     56.00  89.00   1.00    1.00    --  111.00 -50.00-180.00   33
  8  ω     57.00 105.00   1.00    1.00    --  111.00 -92.00 150.00   48
  9  ω    118.00 149.00   1.00    1.00    --  111.00  77.00-150.00   31
 10  ω     81.00 106.00   1.00    1.00    --  111.00 -92.00 -60.00   25
 11  ω     96.00 134.00   1.00    1.00    --  111.00  64.00 120.00   38
 12  ω     42.00  73.00   1.00    1.00    --  111.00-121.00-164.00   31
 13  ω     93.00 171.00   1.00    1.00    --  111.00  64.00-120.00   78
 14  ω     93.00 125.00   1.00    1.00    --  111.00 -50.00-180.00   32
 15  ω     94.00 119.00   1.00    1.00    --  111.00  25.00-150.00   25
 16  ω     72.00 100.00   1.00    1.00    --  111.00 -92.00-180.00   28
 17  ω    129.00 154.00   1.00    1.00    --  111.00  25.00-150.00   25
 18  ω     45.00  85.00   1.00    1.00    --  111.00 -50.00 150.00   40
 19  ω     73.00  98.00   1.00    1.00    --  111.00 -92.00-120.00   25
 20  ω    112.00 138.00   1.00    1.00    --  111.00  77.00   0.00   26
 21  ω     42.00  75.00   1.00    1.00    --  111.00 -92.00 120.00   33
;
_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      0.0419772000
_diffrn_orient_matrix_UB_12      -0.0652126000
_diffrn_orient_matrix_UB_13      0.0560921000
_diffrn_orient_matrix_UB_21      -0.0578514000
_diffrn_orient_matrix_UB_22      -0.0979891000
_diffrn_orient_matrix_UB_23      -0.0346396000
_diffrn_orient_matrix_UB_31      0.2200971000
_diffrn_orient_matrix_UB_32      -0.0134214000
_diffrn_orient_matrix_UB_33      -0.0197942000
_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         0.612
_reflns_Friedel_fraction_full    0.869
_reflns_Friedel_fraction_max     0.840
_reflns_number_gt                3515
_reflns_number_total             3665
_reflns_odcompleteness_completeness 99.95
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (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         0.396
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.335(14)
_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     214
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0264
_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)+(0.0271P)²+0.0582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.665(14)
 0.335(14)
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:
 C13(H13), C4(H4), C14(H14), C17(H17), C15(H15), C16(H16)
3.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C8(H8a,H8b,H8c), C12(H12a,H12b,H12c),
 C11(H11a,H11b,H11c)
;
_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 0.41798(5) 0.41261(3) 0.74541(2) 0.02483(9) Uani 1 1 d . . . . .
As1 As 0.50155(9) 0.37055(4) 0.62769(2) 0.02927(12) Uani 1 1 d . . . . .
Si1 Si 0.3354(3) 0.57297(12) 0.55182(7) 0.0396(3) Uani 1 1 d . . . . .
O3 O 0.6911(5) 0.2176(3) 0.73536(18) 0.0408(9) Uani 1 1 d . . . . .
O1 O 0.6774(6) 0.6000(3) 0.70212(19) 0.0455(10) Uani 1 1 d . . . . .
O2 O 0.6993(6) 0.4493(4) 0.85529(19) 0.0555(12) Uani 1 1 d . . . . .
C13 C 0.0817(7) 0.4028(4) 0.7133(2) 0.0297(9) Uani 1 1 d . . . . .
H13 H 0.048992 0.395461 0.673083 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1629(8) 0.3661(5) 0.5604(2) 0.0364(11) Uani 1 1 d . . . . .
C1 C 0.5843(8) 0.5302(4) 0.7169(2) 0.0324(10) Uani 1 1 d . . . . .
C7 C 0.2994(8) 0.4378(4) 0.5784(2) 0.0331(11) Uani 1 1 d . . . . .
C4 C 0.3389(8) 0.2498(4) 0.6223(2) 0.0352(11) Uani 1 1 d . . . . .
H4 H 0.365494 0.189125 0.642813 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1819(9) 0.2627(4) 0.5855(2) 0.0370(12) Uani 1 1 d . . . . .
C14 C 0.1050(7) 0.4968(4) 0.7437(2) 0.0343(11) Uani 1 1 d . . . . .
H14 H 0.088842 0.562063 0.727454 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1163(6) 0.3218(4) 0.7537(2) 0.0346(11) Uani 1 1 d . . . . .
H17 H 0.108880 0.252035 0.745010 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1573(8) 0.4741(5) 0.8034(2) 0.0411(13) Uani 1 1 d . . . . .
H15 H 0.183070 0.521817 0.833408 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5978(8) 0.4352(4) 0.8149(2) 0.0383(12) Uani 1 1 d . . . . .
C3 C 0.5937(7) 0.2904(3) 0.7391(2) 0.0306(10) Uani 1 1 d . . . . .
C16 C 0.1638(9) 0.3647(5) 0.8097(2) 0.0411(13) Uani 1 1 d . . . . .
H16 H 0.193960 0.328558 0.844388 0.049 Uiso 1 1 calc R U . . .
C9 C -0.0057(9) 0.3856(5) 0.5163(2) 0.0520(15) Uani 1 1 d . . . . .
H9A H -0.011582 0.457610 0.507018 0.078 Uiso 1 1 calc R U . . .
H9B H -0.131004 0.364275 0.533539 0.078 Uiso 1 1 calc R U . . .
H9C H 0.018546 0.347211 0.480346 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2025(11) 0.6646(5) 0.6012(3) 0.0553(18) Uani 1 1 d . . . . .
H10A H 0.062520 0.647197 0.602774 0.083 Uiso 1 1 calc R U . . .
H10B H 0.217645 0.733106 0.585887 0.083 Uiso 1 1 calc R U . . .
H10C H 0.258576 0.661073 0.640722 0.083 Uiso 1 1 calc R U . . .
C8 C 0.0345(9) 0.1784(5) 0.5696(3) 0.0528(17) Uani 1 1 d . . . . .
H8A H -0.096129 0.195870 0.584695 0.079 Uiso 1 1 calc R U . . .
H8B H 0.077869 0.114762 0.587158 0.079 Uiso 1 1 calc R U . . .
H8C H 0.028263 0.171043 0.526992 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2513(13) 0.5944(5) 0.4729(3) 0.071(2) Uani 1 1 d . . . . .
H12A H 0.288564 0.536309 0.448838 0.106 Uiso 1 1 calc R U . . .
H12B H 0.314108 0.655251 0.457339 0.106 Uiso 1 1 calc R U . . .
H12C H 0.107999 0.602670 0.471955 0.106 Uiso 1 1 calc R U . . .
C11 C 0.6070(10) 0.6024(6) 0.5510(4) 0.078(3) Uani 1 1 d . . . . .
H11A H 0.666032 0.581813 0.588218 0.117 Uiso 1 1 calc R U . . .
H11B H 0.625919 0.675008 0.545415 0.117 Uiso 1 1 calc R U . . .
H11C H 0.670173 0.565827 0.518794 0.117 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 2.7474(6) . ?
Mo1 C13 2.355(5) . ?
Mo1 C1 1.993(5) . ?
Mo1 C14 2.354(5) . ?
Mo1 C17 2.337(4) . ?
Mo1 C15 2.310(5) . ?
Mo1 C2 1.984(5) . ?
Mo1 C3 1.978(5) . ?
Mo1 C16 2.306(5) . ?
As1 C7 1.948(5) . ?
As1 C4 1.911(5) . ?
Si1 C7 1.871(5) . ?
Si1 C10 1.851(6) . ?
Si1 C12 1.874(6) . ?
Si1 C11 1.849(7) . ?
O3 C3 1.151(6) . ?
O1 C1 1.148(6) . ?
O2 C2 1.143(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.408(6) . ?
C13 C17 1.408(7) . ?
C6 C7 1.363(8) . ?
C6 C5 1.463(8) . ?
C6 C9 1.516(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.341(8) . ?
C5 C8 1.514(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.412(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.406(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.429(8) . ?
C16 H16 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Mo1 As1 83.62(11) . . ?
C1 Mo1 As1 74.53(14) . . ?
C1 Mo1 C13 118.16(19) . . ?
C1 Mo1 C14 97.47(19) . . ?
C1 Mo1 C17 152.9(2) . . ?
C1 Mo1 C15 109.4(2) . . ?
C1 Mo1 C16 144.5(2) . . ?
C14 Mo1 As1 104.86(13) . . ?
C14 Mo1 C13 34.79(15) . . ?
C17 Mo1 As1 98.63(14) . . ?
C17 Mo1 C13 34.92(16) . . ?
C17 Mo1 C14 58.35(16) . . ?
C15 Mo1 As1 139.46(15) . . ?
C15 Mo1 C13 58.42(17) . . ?
C15 Mo1 C14 35.23(19) . . ?
C15 Mo1 C17 58.9(2) . . ?
C2 Mo1 As1 131.19(16) . . ?
C2 Mo1 C13 145.19(19) . . ?
C2 Mo1 C1 78.6(2) . . ?
C2 Mo1 C14 118.5(2) . . ?
C2 Mo1 C17 122.1(2) . . ?
C2 Mo1 C15 87.8(2) . . ?
C2 Mo1 C16 89.7(2) . . ?
C3 Mo1 As1 69.65(14) . . ?
C3 Mo1 C13 119.81(18) . . ?
C3 Mo1 C1 105.37(19) . . ?
C3 Mo1 C14 153.61(18) . . ?
C3 Mo1 C17 96.21(18) . . ?
C3 Mo1 C15 139.6(2) . . ?
C3 Mo1 C2 79.5(2) . . ?
C3 Mo1 C16 105.1(2) . . ?
C16 Mo1 As1 133.84(16) . . ?
C16 Mo1 C13 58.56(18) . . ?
C16 Mo1 C14 59.1(2) . . ?
C16 Mo1 C17 35.25(19) . . ?
C16 Mo1 C15 36.1(2) . . ?
C7 As1 Mo1 108.31(14) . . ?
C4 As1 Mo1 96.28(16) . . ?
C4 As1 C7 86.6(2) . . ?
C7 Si1 C12 113.6(3) . . ?
C10 Si1 C7 110.7(3) . . ?
C10 Si1 C12 109.0(3) . . ?
C11 Si1 C7 108.9(3) . . ?
C11 Si1 C10 109.9(4) . . ?
C11 Si1 C12 104.6(4) . . ?
Mo1 C13 H13 121.6 . . ?
C14 C13 Mo1 72.6(3) . . ?
C14 C13 H13 125.7 . . ?
C14 C13 C17 108.6(4) . . ?
C17 C13 Mo1 71.9(3) . . ?
C17 C13 H13 125.7 . . ?
C7 C6 C5 117.2(5) . . ?
C7 C6 C9 124.9(5) . . ?
C5 C6 C9 117.9(5) . . ?
O1 C1 Mo1 177.5(4) . . ?
Si1 C7 As1 120.9(3) . . ?
C6 C7 As1 108.8(4) . . ?
C6 C7 Si1 129.3(4) . . ?
As1 C4 H4 123.9 . . ?
C5 C4 As1 112.2(4) . . ?
C5 C4 H4 123.9 . . ?
C6 C5 C8 121.3(5) . . ?
C4 C5 C6 114.8(5) . . ?
C4 C5 C8 124.0(5) . . ?
Mo1 C14 H14 122.2 . . ?
C13 C14 Mo1 72.6(3) . . ?
C13 C14 H14 126.2 . . ?
C13 C14 C15 107.7(5) . . ?
C15 C14 Mo1 70.7(3) . . ?
C15 C14 H14 126.2 . . ?
Mo1 C17 H17 121.4 . . ?
C13 C17 Mo1 73.2(3) . . ?
C13 C17 H17 125.9 . . ?
C16 C17 Mo1 71.2(3) . . ?
C16 C17 C13 108.2(5) . . ?
C16 C17 H17 125.9 . . ?
Mo1 C15 H15 119.9 . . ?
C14 C15 Mo1 74.1(3) . . ?
C14 C15 H15 126.0 . . ?
C14 C15 C16 107.9(5) . . ?
C16 C15 Mo1 71.8(3) . . ?
C16 C15 H15 126.0 . . ?
O2 C2 Mo1 178.9(5) . . ?
O3 C3 Mo1 178.0(4) . . ?
Mo1 C16 H16 119.9 . . ?
C17 C16 Mo1 73.6(3) . . ?
C17 C16 C15 107.5(5) . . ?
C17 C16 H16 126.3 . . ?
C15 C16 Mo1 72.1(3) . . ?
C15 C16 H16 126.3 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 C13 C14 C15 -62.4(4) . . . . ?
Mo1 C13 C17 C16 63.0(4) . . . . ?
Mo1 C14 C15 C16 -64.3(4) . . . . ?
Mo1 C17 C16 C15 64.6(4) . . . . ?
Mo1 C15 C16 C17 -65.6(4) . . . . ?
As1 C4 C5 C6 -3.1(6) . . . . ?
As1 C4 C5 C8 176.2(4) . . . . ?
C13 C14 C15 Mo1 63.7(4) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C13 C17 C16 Mo1 -64.3(4) . . . . ?
C13 C17 C16 C15 0.3(6) . . . . ?
C7 C6 C5 C4 -2.4(7) . . . . ?
C7 C6 C5 C8 178.4(5) . . . . ?
C5 C6 C7 As1 6.3(6) . . . . ?
C5 C6 C7 Si1 174.6(4) . . . . ?
C14 C13 C17 Mo1 -63.7(3) . . . . ?
C14 C13 C17 C16 -0.7(6) . . . . ?
C14 C15 C16 Mo1 65.8(4) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C17 C13 C14 Mo1 63.2(3) . . . . ?
C17 C13 C14 C15 0.9(6) . . . . ?
C9 C6 C7 As1 -173.5(4) . . . . ?
C9 C6 C7 Si1 -5.2(8) . . . . ?
C9 C6 C5 C4 177.5(5) . . . . ?
C9 C6 C5 C8 -1.8(8) . . . . ?
C10 Si1 C7 As1 -97.1(4) . . . . ?
C10 Si1 C7 C6 95.9(5) . . . . ?
C12 Si1 C7 As1 139.9(4) . . . . ?
C12 Si1 C7 C6 -27.1(6) . . . . ?
C11 Si1 C7 As1 23.8(4) . . . . ?
C11 Si1 C7 C6 -143.2(5) . . . . ?


_ins_header                      
;
TITL RMK_219_B_scale in P2(1)2(1)2(1) 
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 1.54184   6.657933  13.004326  22.378199  90.0000  90.0000  90.0000
ZERR    4.00   0.000123   0.000247   0.000467   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y+1/2,-z 
SFAC C H O Si As Mo
UNIT 68.00 84.00 12.00 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 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.778
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.665(14)
2 0.335(14)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_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_219_a_scale_twin_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2145355'
loop_
_audit_author_name
_audit_author_address
'Ryan M. Kirk'
;The Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-06-19 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         'C16 H17 As Mo O3'
_chemical_formula_sum            'C16 H17 As Mo O3'
_chemical_formula_weight         428.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H17 As1 Mo1 O3 '
_chemical_oxdiff_usercomment     'pentane evap at -30'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.6134(2)
_cell_length_b                   7.7893(2)
_cell_length_c                   14.8554(6)
_cell_angle_alpha                78.829(3)
_cell_angle_beta                 88.971(3)
_cell_angle_gamma                72.297(2)
_cell_volume                     822.56(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9290
_cell_measurement_theta_min      6.0660
_shelx_estimated_absorpt_T_max   0.488
_shelx_estimated_absorpt_T_min   0.281
_exptl_absorpt_coefficient_mu    8.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.152
_diffrn_reflns_theta_min         6.079
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  32.00   1.00    2.00    --  -36.63  19.00 -30.00   94
  2  ω    -55.00  33.00   1.00    2.00    --  -36.63  38.00-150.00   88
  3  ω    -53.00  31.00   1.00    2.00    --  -36.63  38.00 120.00   84
  4  ω    -54.00 -12.00   1.00    2.00    --  -36.63 125.00 -51.00   42
  5  ω     24.00  58.00   1.00    2.00    --   36.63  57.00  90.00   34
  6  ω      7.00 104.00   1.00    2.00    --   36.63  19.00-120.00   97
  7  ω     14.00  51.00   1.00    2.00    --   36.63  70.00 124.52   37
  8  ω     19.00  62.00   1.00    2.00    --   36.63  38.00-180.00   43
  9  ω     24.00  99.00   1.00    2.00    --   36.63  64.00 -41.73   75
 10  ω     28.00  57.00   1.00    2.00    --   36.63 -77.00-180.00   29
 11  ω     65.00  91.00   1.00    2.00    --   36.63  73.00-112.13   26
 12  ω     21.00  46.00   1.00    2.00    --   36.63  57.00 -60.00   25
 13  ω     21.00  47.00   1.00    2.00    --   36.63  57.00  60.00   26
 14  ω     20.00  87.00   1.00    2.00    --   36.63  38.00  90.00   67
 15  ω     20.00  46.00   1.00    2.00    --   36.63  57.00  30.00   26
 16  ω     69.00  94.00   1.00    2.00    --   36.63  57.00  90.00   25
 17  ω     14.00  53.00   1.00    2.00    --   36.63  73.00-112.13   39
 18  ω     40.00  72.00   1.00    2.00    --   36.63-125.00 -30.00   32
 19  ω     13.00  62.00   1.00    2.00    --   36.63  72.00-168.61   49
 20  ω     51.00  87.00   1.00    2.00    --   36.63-125.00 120.00   36
 21  ω     92.00 133.00   1.00    5.00    --  109.00  61.00  60.00   41
 22  ω     41.00 126.00   1.00    5.00    --  109.00 -45.00-180.00   85
 23  ω     40.00  67.00   1.00    5.00    --  109.00-111.00 -60.00   27
 24  ω     92.00 118.00   1.00    5.00    --  109.00  45.00-150.00   26
 25  ω    139.00 166.00   1.00    5.00    --  109.00  61.00  90.00   27
 26  ω    153.00 178.00   1.00    5.00    --  109.00  30.00-180.00   25
 27  ω    124.00 149.00   1.00    5.00    --  109.00  45.00-150.00   25
 28  ω     55.00  81.00   1.00    5.00    --  109.00 -95.00-180.00   26
 29  ω     93.00 139.00   1.00    5.00    --  109.00  45.00 -90.00   46
 30  ω    139.00 165.00   1.00    5.00    --  109.00  61.00  60.00   26
 31  ω     91.00 117.00   1.00    5.00    --  109.00  61.00  90.00   26
 32  ω    124.00 151.00   1.00    5.00    --  109.00  45.00 150.00   27
 33  ω     92.00 117.00   1.00    5.00    --  109.00  45.00 150.00   25
 34  ω     93.00 152.00   1.00    5.00    --  109.00  45.00  30.00   59
 35  ω     90.00 115.00   1.00    5.00    --  109.00  30.00-180.00   25
 36  ω     44.00  73.00   1.00    5.00    --  109.00 -77.00-180.00   29
 37  ω     93.00 123.00   1.00    5.00    --  109.00  45.00 120.00   30
 38  ω     92.00 156.00   1.00    5.00    --  109.00  45.00 -30.00   64
 39  ω    137.00 175.00   1.00    5.00    --  109.00  61.00-150.00   38
 40  ω     92.00 117.00   1.00    5.00    --  109.00  61.00-150.00   25
 41  ω    148.00 173.00   1.00    5.00    --  109.00  61.00 120.00   25
 42  ω    151.00 176.00   1.00    5.00    --  109.00  61.00 -30.00   25
 43  ω    132.00 169.00   1.00    5.00    --  109.00 111.00   0.00   37
 44  ω    125.00 164.00   1.00    5.00    --  109.00  45.00 120.00   39
 45  ω     91.00 117.00   1.00    5.00    --  109.00  61.00 -30.00   26
 46  ω     85.00 111.00   1.00    5.00    --  109.00 -77.00-180.00   26
 47  ω     91.00 118.00   1.00    5.00    --  109.00  61.00 120.00   27
 48  ω     94.00 144.00   1.00    5.00    --  109.00  45.00   0.00   50
 49  ω     93.00 120.00   1.00    5.00    --  109.00  45.00  60.00   27
 50  ω     92.00 117.00   1.00    5.00    --  109.00  61.00   0.00   25
 51  ω    133.00 158.00   1.00    5.00    --  109.00  61.00   0.00   25
 52  ω     92.00 117.00   1.00    5.00    --  109.00  61.00-180.00   25
 53  ω    134.00 176.00   1.00    5.00    --  109.00  61.00-180.00   42
 54  ω     93.00 134.00   1.00    5.00    --  109.00  45.00  90.00   41
 55  ω    138.00 164.00   1.00    5.00    --  109.00  45.00 -60.00   26
 56  ω     91.00 166.00   1.00    5.00    --  109.00  61.00  30.00   75
 57  ω     40.00  73.00   1.00    5.00    --  109.00-111.00-180.00   33
 58  ω     84.00 109.00   1.00    5.00    --  109.00-111.00-180.00   25
 59  ω     84.00 109.00   1.00    5.00    --  109.00-111.00  90.00   25
 60  ω     92.00 123.00   1.00    5.00    --  109.00  61.00 -60.00   31
 61  ω     93.00 125.00   1.00    5.00    --  109.00  45.00 -60.00   32
 62  ω     91.00 173.00   1.00    5.00    --  109.00  61.00 -90.00   82
 63  ω     93.00 119.00   1.00    5.00    --  109.00  45.00-180.00   26
 64  ω     41.00  75.00   1.00    5.00    --  109.00-111.00  90.00   34
 65  ω     43.00  94.00   1.00    5.00    --  109.00 -61.00 -60.00   51
 66  ω     89.00 115.00   1.00    5.00    --  109.00  30.00 120.00   26
 67  ω     92.00 129.00   1.00    5.00    --  109.00  30.00  30.00   37
 68  ω     92.00 124.00   1.00    5.00    --  109.00  30.00-120.00   32
 69  ω     92.00 118.00   1.00    5.00    --  109.00  61.00-120.00   26
 70  ω     58.00 106.00   1.00    5.00    --  109.00 -95.00-150.00   48
 71  ω     39.00  86.00   1.00    5.00    --  109.00 -30.00 120.00   47
 72  ω     46.00  72.00   1.00    5.00    --  109.00-111.00  60.00   26
 73  ω     73.00 109.00   1.00    5.00    --  109.00-111.00  60.00   36
 74  ω     39.00 107.00   1.00    5.00    --  109.00-111.00 150.00   68
 75  ω     91.00 152.00   1.00    5.00    --  109.00  30.00 -30.00   61
 76  ω     77.00 102.00   1.00    5.00    --  109.00  15.00-120.00   25
 77  ω     88.00 115.00   1.00    5.00    --  109.00  30.00   0.00   27
 78  ω     45.00  90.00   1.00    5.00    --  109.00-111.00   0.00   45
 79  ω     47.00  97.00   1.00    5.00    --  109.00-111.00  30.00   50
 80  ω    141.00 171.00   1.00    5.00    --  109.00  45.00-120.00   30
 81  ω     91.00 118.00   1.00    5.00    --  109.00  61.00 150.00   27
 82  ω    143.00 173.00   1.00    5.00    --  109.00  61.00 150.00   30
 83  ω     46.00  78.00   1.00    5.00    --  109.00-111.00 120.00   32
 84  ω     84.00 109.00   1.00    5.00    --  109.00-111.00 120.00   25
 85  ω    112.00 139.00   1.00    5.00    --  109.00 111.00  60.00   27
 86  ω    148.00 173.00   1.00    5.00    --  109.00 111.00  60.00   25
 87  ω     92.00 118.00   1.00    5.00    --  109.00  45.00-120.00   26
 88  ω     89.00 122.00   1.00    5.00    --  109.00  30.00 -90.00   33
 89  ω     76.00 107.00   1.00    5.00    --  109.00-111.00 -60.00   31
;
_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      0.2107083000
_diffrn_orient_matrix_UB_12      -0.0383228000
_diffrn_orient_matrix_UB_13      -0.0017596000
_diffrn_orient_matrix_UB_21      -0.0107632000
_diffrn_orient_matrix_UB_22      0.0266768000
_diffrn_orient_matrix_UB_23      -0.1054680000
_diffrn_orient_matrix_UB_31      -0.0263318000
_diffrn_orient_matrix_UB_32      0.2065858000
_diffrn_orient_matrix_UB_33      -0.0081263000
_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                8625
_reflns_number_total             9139
_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 1.171.40.82a (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         0.595
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         9139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.114
_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)+(0.0779P)²+0.6294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6737(10)
 0.3263(10)
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:
 C13(H13), C16(H16), C12(H12), C14(H14), C15(H15)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), 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 0.23518(5) 0.80507(5) 0.82511(2) 0.01833(13) Uani 1 1 d . . . . .
As1 As 0.32589(6) 0.55573(7) 0.71274(3) 0.02058(15) Uani 1 1 d . . . . .
O2 O -0.0917(6) 0.8759(7) 0.9580(3) 0.0466(11) Uani 1 1 d . . . . .
O3 O -0.1095(5) 0.8894(7) 0.6923(3) 0.0437(11) Uani 1 1 d . . . . .
C3 C 0.0172(7) 0.8546(8) 0.7403(3) 0.0272(10) Uani 1 1 d . . . . .
C7 C 0.5914(7) 0.4509(8) 0.7320(4) 0.0308(11) Uani 1 1 d . . . . .
C1 C 0.2686(8) 0.5586(8) 0.9019(3) 0.0320(11) Uani 1 1 d . . . . .
C13 C 0.5315(7) 0.8187(8) 0.8512(3) 0.0291(11) Uani 1 1 d . . . . .
H13 H 0.627422 0.713005 0.874646 0.035 Uiso 1 1 calc R U . . .
O1 O 0.2896(8) 0.4184(7) 0.9496(3) 0.0528(13) Uani 1 1 d . . . . .
C16 C 0.3318(7) 1.0549(7) 0.7509(3) 0.0267(10) Uani 1 1 d . . . . .
H16 H 0.273539 1.132322 0.696971 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6747(7) 0.5055(8) 0.6557(4) 0.0346(12) Uani 1 1 d . . . . .
C12 C 0.4833(7) 0.8951(8) 0.7565(3) 0.0259(10) Uani 1 1 d . . . . .
H12 H 0.541686 0.847660 0.707169 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4075(7) 0.9323(8) 0.9032(3) 0.0297(11) Uani 1 1 d . . . . .
H14 H 0.407617 0.914554 0.966949 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2194(9) 0.8329(9) 0.5360(4) 0.0393(13) Uani 1 1 d . . . . .
H8A H 0.119261 0.782890 0.533723 0.059 Uiso 1 1 calc R U . . .
H8B H 0.263626 0.857708 0.475421 0.059 Uiso 1 1 calc R U . . .
H8C H 0.177288 0.945001 0.558892 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2831(7) 1.0778(8) 0.8411(4) 0.0297(10) Uani 1 1 d . . . . .
H15 H 0.186513 1.171831 0.856884 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3728(7) 0.6973(8) 0.5984(3) 0.0267(10) Uani 1 1 d . . . . .
C5 C 0.5547(8) 0.6418(8) 0.5819(3) 0.0324(12) Uani 1 1 d . . . . .
C10 C 0.8802(9) 0.4321(12) 0.6446(6) 0.0553(19) Uani 1 1 d . . . . .
H10A H 0.927904 0.532757 0.622855 0.083 Uiso 1 1 calc R U . . .
H10B H 0.903425 0.352024 0.601181 0.083 Uiso 1 1 calc R U . . .
H10C H 0.939863 0.364954 0.702815 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6781(8) 0.3120(9) 0.8164(5) 0.0458(15) Uani 1 1 d . . . . .
H11A H 0.651910 0.368068 0.869251 0.069 Uiso 1 1 calc R U . . .
H11B H 0.809214 0.268289 0.810557 0.069 Uiso 1 1 calc R U . . .
H11C H 0.628701 0.210774 0.823329 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6371(10) 0.7127(11) 0.4949(4) 0.0488(17) Uani 1 1 d . . . . .
H9A H 0.718284 0.777930 0.508969 0.073 Uiso 1 1 calc R U . . .
H9B H 0.540078 0.794007 0.452477 0.073 Uiso 1 1 calc R U . . .
H9C H 0.705246 0.611117 0.467923 0.073 Uiso 1 1 calc R U . . .
C2 C 0.0275(8) 0.8515(8) 0.9097(3) 0.0313(11) 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 2.7267(6) . ?
Mo1 C3 1.997(5) . ?
Mo1 C1 1.979(6) . ?
Mo1 C13 2.333(5) . ?
Mo1 C16 2.357(5) . ?
Mo1 C12 2.358(4) . ?
Mo1 C14 2.311(5) . ?
Mo1 C15 2.318(5) . ?
Mo1 C2 1.992(5) . ?
As1 C7 1.939(5) . ?
As1 C4 1.929(5) . ?
O2 C2 1.140(7) . ?
O3 C3 1.142(6) . ?
C7 C6 1.350(8) . ?
C7 C11 1.499(8) . ?
C1 O1 1.148(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.424(7) . ?
C13 C14 1.415(8) . ?
C16 H16 0.9300 . ?
C16 C12 1.406(7) . ?
C16 C15 1.415(7) . ?
C6 C5 1.469(8) . ?
C6 C10 1.512(8) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.416(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C4 1.499(8) . ?
C15 H15 0.9300 . ?
C4 C5 1.353(8) . ?
C5 C9 1.508(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Mo1 As1 72.34(15) . . ?
C3 Mo1 C13 150.12(18) . . ?
C3 Mo1 C16 96.32(19) . . ?
C3 Mo1 C12 114.78(18) . . ?
C3 Mo1 C14 145.9(2) . . ?
C3 Mo1 C15 110.6(2) . . ?
C1 Mo1 As1 72.26(15) . . ?
C1 Mo1 C3 106.0(2) . . ?
C1 Mo1 C13 97.1(2) . . ?
C1 Mo1 C16 155.2(2) . . ?
C1 Mo1 C12 122.5(2) . . ?
C1 Mo1 C14 104.1(2) . . ?
C1 Mo1 C15 137.3(2) . . ?
C1 Mo1 C2 77.2(2) . . ?
C13 Mo1 As1 97.66(14) . . ?
C13 Mo1 C16 58.39(18) . . ?
C13 Mo1 C12 35.34(17) . . ?
C16 Mo1 As1 105.39(13) . . ?
C16 Mo1 C12 34.70(18) . . ?
C12 Mo1 As1 83.19(13) . . ?
C14 Mo1 As1 133.09(14) . . ?
C14 Mo1 C13 35.48(19) . . ?
C14 Mo1 C16 58.73(18) . . ?
C14 Mo1 C12 58.86(17) . . ?
C14 Mo1 C15 35.6(2) . . ?
C15 Mo1 As1 139.76(12) . . ?
C15 Mo1 C13 59.0(2) . . ?
C15 Mo1 C16 35.22(17) . . ?
C15 Mo1 C12 58.58(18) . . ?
C2 Mo1 As1 128.89(16) . . ?
C2 Mo1 C3 78.1(2) . . ?
C2 Mo1 C13 126.3(2) . . ?
C2 Mo1 C16 118.7(2) . . ?
C2 Mo1 C12 147.8(2) . . ?
C2 Mo1 C14 93.37(19) . . ?
C2 Mo1 C15 89.4(2) . . ?
C7 As1 Mo1 103.52(16) . . ?
C4 As1 Mo1 103.32(16) . . ?
C4 As1 C7 87.0(2) . . ?
O3 C3 Mo1 177.5(5) . . ?
C6 C7 As1 109.6(4) . . ?
C6 C7 C11 128.0(5) . . ?
C11 C7 As1 122.0(4) . . ?
O1 C1 Mo1 177.1(5) . . ?
Mo1 C13 H13 121.0 . . ?
C12 C13 Mo1 73.3(3) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 Mo1 71.4(3) . . ?
C14 C13 H13 126.1 . . ?
C14 C13 C12 107.8(5) . . ?
Mo1 C16 H16 122.3 . . ?
C12 C16 Mo1 72.7(3) . . ?
C12 C16 H16 125.8 . . ?
C12 C16 C15 108.4(4) . . ?
C15 C16 Mo1 70.9(3) . . ?
C15 C16 H16 125.8 . . ?
C7 C6 C5 116.5(5) . . ?
C7 C6 C10 122.8(6) . . ?
C5 C6 C10 120.7(6) . . ?
Mo1 C12 H12 121.7 . . ?
C13 C12 Mo1 71.4(3) . . ?
C13 C12 H12 126.1 . . ?
C16 C12 Mo1 72.6(3) . . ?
C16 C12 C13 107.9(4) . . ?
C16 C12 H12 126.1 . . ?
Mo1 C14 H14 120.2 . . ?
C13 C14 Mo1 73.1(3) . . ?
C13 C14 H14 126.0 . . ?
C13 C14 C15 108.0(4) . . ?
C15 C14 Mo1 72.5(3) . . ?
C15 C14 H14 126.0 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
Mo1 C15 H15 120.0 . . ?
C16 C15 Mo1 73.9(3) . . ?
C16 C15 C14 107.9(5) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 Mo1 71.9(3) . . ?
C14 C15 H15 126.0 . . ?
C8 C4 As1 122.0(4) . . ?
C5 C4 As1 110.1(4) . . ?
C5 C4 C8 127.6(5) . . ?
C6 C5 C9 119.9(5) . . ?
C4 C5 C6 116.0(5) . . ?
C4 C5 C9 124.1(6) . . ?
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 . . ?
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 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C2 Mo1 179.1(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
Mo1 C13 C12 C16 63.9(3) . . . . ?
Mo1 C13 C14 C15 -64.6(3) . . . . ?
Mo1 C16 C12 C13 -63.1(3) . . . . ?
Mo1 C16 C15 C14 64.3(3) . . . . ?
Mo1 C14 C15 C16 -65.6(4) . . . . ?
As1 C7 C6 C5 6.4(6) . . . . ?
As1 C7 C6 C10 -173.5(5) . . . . ?
As1 C4 C5 C6 -5.9(6) . . . . ?
As1 C4 C5 C9 174.9(5) . . . . ?
C7 C6 C5 C4 -0.4(8) . . . . ?
C7 C6 C5 C9 178.9(5) . . . . ?
C13 C14 C15 Mo1 65.0(4) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C12 C13 C14 Mo1 64.7(3) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C12 C16 C15 Mo1 -63.4(4) . . . . ?
C12 C16 C15 C14 0.9(6) . . . . ?
C14 C13 C12 Mo1 -63.5(3) . . . . ?
C14 C13 C12 C16 0.4(6) . . . . ?
C8 C4 C5 C6 -179.6(5) . . . . ?
C8 C4 C5 C9 1.1(9) . . . . ?
C15 C16 C12 Mo1 62.3(3) . . . . ?
C15 C16 C12 C13 -0.8(6) . . . . ?
C10 C6 C5 C4 179.5(5) . . . . ?
C10 C6 C5 C9 -1.2(8) . . . . ?
C11 C7 C6 C5 178.6(6) . . . . ?
C11 C7 C6 C10 -1.3(10) . . . . ?

_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.852
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6737(10) 6826 6993 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3263(10) 6787 6993 nmt -0.9999 0.0004 -0.0001 0.0001 -1.0000 -0.0001 0.1771
-0.7912 0.9999

_twin_special_details            
;
Component 2 rotated by 179.9961° 
around [0.00 -0.00 1.00] (reciprocal) or [0.08 -0.37 0.93] (direct)
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_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_232_scale
_database_code_depnum_ccdc_archive 'CCDC 2145363'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-06-19 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         'C16 H17 As O3 W'
_chemical_formula_sum            'C16 H17 As O3 W'
_chemical_formula_weight         516.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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                   7.66960(10)
_cell_length_b                   28.8296(3)
_cell_length_c                   7.74520(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.6740(10)
_cell_angle_gamma                90
_cell_volume                     1640.54(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19371
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9400
_cell_measurement_theta_min      6.0150
_shelx_estimated_absorpt_T_max   0.480
_shelx_estimated_absorpt_T_min   0.170
_exptl_absorpt_coefficient_mu    15.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            28908
_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         73.081
_diffrn_reflns_theta_min         6.023
_diffrn_ambient_temperature      150.00(10)
_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    -82.00 -44.00   1.00    2.00    --  -36.63 125.00  60.00   38
  2  ω    -21.00  63.00   1.00    2.00    --   36.63 -77.00 150.00   84
  3  ω     22.00  54.00   1.00    2.00    --   36.63  57.00 -90.00   32
  4  ω     12.00  41.00   1.00    2.00    --   36.63  78.00-150.41   29
  5  ω     20.00  93.00   1.00    2.00    --   36.63  57.00-180.00   73
  6  ω     58.00 103.00   1.00    2.00    --   36.63  64.00   2.48   45
  7  ω     21.00  56.00   1.00    2.00    --   36.63  57.00  30.00   35
  8  ω     22.00  70.00   1.00    2.00    --   36.63  38.00  30.00   48
  9  ω    -30.00  52.00   1.00    2.00    --   36.63 -57.00-150.00   82
 10  ω    -19.00   9.00   1.00    2.00    --   36.63 -57.00 -60.00   28
 11  ω    -21.00  17.00   1.00    2.00    --   36.63 -77.00   0.00   38
 12  ω     18.00  43.00   1.00    2.00    --   36.63  64.00   2.48   25
 13  ω     33.00  85.00   1.00    2.00    --   36.63  19.00 -90.00   52
 14  ω      5.00  30.00   1.00    2.00    --   36.63  86.00 157.26   25
 15  ω      8.00  42.00   1.00    2.00    --   36.63  80.00  92.11   34
 16  ω     18.00 106.00   1.00    2.00    --   36.63  38.00 120.00   88
 17  ω     14.00 103.00   1.00    2.00    --   36.63  73.00 -76.74   89
 18  ω      4.00  29.00   1.00    2.00    --   36.63  88.00 -29.01   25
 19  ω     23.00  56.00   1.00    2.00    --   36.63 -77.00   0.00   33
 20  ω     30.00  76.00   1.00    2.00    --   36.63 -99.00 -60.00   46
 21  ω    -31.00  38.00   1.00    2.00    --   36.63 -38.00  60.00   69
 22  ω     94.00 132.00   1.00   10.00    --  109.00  45.00 120.00   38
 23  ω     87.00 113.00   1.00   10.00    --  109.00  68.00 145.00   26
 24  ω     91.00 171.00   1.00   10.00    --  109.00  61.00  30.00   80
 25  ω     92.00 130.00   1.00   10.00    --  109.00  45.00 -30.00   38
 26  ω    140.00 175.00   1.00   10.00    --  109.00  61.00 -90.00   35
 27  ω     93.00 133.00   1.00   10.00    --  109.00  45.00-120.00   40
 28  ω     89.00 114.00   1.00   10.00    --  109.00  30.00  90.00   25
 29  ω     46.00  72.00   1.00   10.00    --  109.00 -95.00   0.00   26
 30  ω     41.00  72.00   1.00   10.00    --  109.00 -95.00-180.00   31
 31  ω     50.00  99.00   1.00   10.00    --  109.00 -61.00-180.00   49
 32  ω     91.00 121.00   1.00   10.00    --  109.00  61.00 -90.00   30
 33  ω     93.00 119.00   1.00   10.00    --  109.00  45.00-150.00   26
 34  ω     45.00 109.00   1.00   10.00    --  109.00-111.00 -30.00   64
 35  ω     91.00 119.00   1.00   10.00    --  109.00  61.00-180.00   28
 36  ω     93.00 130.00   1.00   10.00    --  109.00  45.00-180.00   37
 37  ω    133.00 173.00   1.00   10.00    --  109.00  61.00  60.00   40
 38  ω     92.00 118.00   1.00   10.00    --  109.00  45.00  90.00   26
 39  ω    126.00 175.00   1.00   10.00    --  109.00  61.00  90.00   49
 40  ω     91.00 117.00   1.00   10.00    --  109.00  61.00  90.00   26
 41  ω     91.00 117.00   1.00   10.00    --  109.00  61.00  60.00   26
 42  ω     92.00 130.00   1.00   10.00    --  109.00  45.00  60.00   38
 43  ω     92.00 129.00   1.00   10.00    --  109.00  45.00  30.00   37
 44  ω     93.00 132.00   1.00   10.00    --  109.00  45.00 -90.00   39
 45  ω     40.00  68.00   1.00   10.00    --  109.00 -30.00 120.00   28
 46  ω     96.00 122.00   1.00   10.00    --  109.00  61.00 120.00   26
 47  ω     88.00 144.00   1.00   10.00    --  109.00  30.00 150.00   56
 48  ω    128.00 176.00   1.00   10.00    --  109.00  45.00 -60.00   48
 49  ω     93.00 120.00   1.00   10.00    --  109.00  45.00 150.00   27
 50  ω    121.00 176.00   1.00   10.00    --  109.00  61.00 -30.00   55
 51  ω     91.00 117.00   1.00   10.00    --  109.00  61.00-120.00   26
 52  ω    143.00 174.00   1.00   10.00    --  109.00  61.00-120.00   31
 53  ω     92.00 118.00   1.00   10.00    --  109.00  45.00 -60.00   26
 54  ω     93.00 119.00   1.00   10.00    --  109.00  45.00   0.00   26
 55  ω    133.00 174.00   1.00   10.00    --  109.00  61.00-150.00   41
 56  ω     90.00 157.00   1.00   10.00    --  109.00  30.00  30.00   67
 57  ω     91.00 117.00   1.00   10.00    --  109.00  61.00-150.00   26
 58  ω    119.00 144.00   1.00   10.00    --  109.00  30.00  90.00   25
 59  ω    141.00 173.00   1.00   10.00    --  109.00  30.00   0.00   32
 60  ω     78.00 106.00   1.00   10.00    --  109.00 -95.00   0.00   28
 61  ω     57.00  93.00   1.00   10.00    --  109.00 -95.00 120.00   36
 62  ω     41.00  74.00   1.00   10.00    --  109.00-111.00 -60.00   33
 63  ω     92.00 119.00   1.00   10.00    --  109.00  61.00 -30.00   27
 64  ω     89.00 114.00   1.00   10.00    --  109.00  30.00   0.00   25
 65  ω    136.00 162.00   1.00   10.00    --  109.00  30.00-180.00   26
 66  ω     89.00 122.00   1.00   10.00    --  109.00  30.00-180.00   33
 67  ω    144.00 170.00   1.00   10.00    --  109.00  30.00 -90.00   26
 68  ω     92.00 133.00   1.00   10.00    --  109.00  30.00 -30.00   41
 69  ω     88.00 114.00   1.00   10.00    --  109.00  30.00 120.00   26
 70  ω    145.00 176.00   1.00   10.00    --  109.00  30.00 120.00   31
 71  ω     90.00 116.00   1.00   10.00    --  109.00  30.00-150.00   26
 72  ω    100.00 126.00   1.00   10.00    --  109.00  61.00   0.00   26
 73  ω     40.00  70.00   1.00   10.00    --  109.00-111.00-150.00   30
 74  ω     84.00 109.00   1.00   10.00    --  109.00-111.00-150.00   25
 75  ω     41.00  95.00   1.00   10.00    --  109.00-111.00   0.00   54
 76  ω     91.00 125.00   1.00   10.00    --  109.00  30.00-120.00   34
 77  ω    140.00 176.00   1.00   10.00    --  109.00  30.00-120.00   36
 78  ω    113.00 172.00   1.00   10.00    --  109.00 111.00 120.00   59
 79  ω     48.00 103.00   1.00   10.00    --  109.00 -95.00-150.00   55
 80  ω     89.00 128.00   1.00   10.00    --  109.00  30.00 -90.00   39
 81  ω     78.00 117.00   1.00   10.00    --  109.00 -30.00 120.00   39
 82  ω     39.00 107.00   1.00   10.00    --  109.00-111.00  90.00   68
 83  ω     43.00  68.00   1.00   10.00    --  109.00-111.00 120.00   25
 84  ω     80.00 105.00   1.00   10.00    --  109.00-111.00 120.00   25
 85  ω    105.00 173.00   1.00   10.00    --  109.00 111.00 150.00   68
 86  ω     78.00 106.00   1.00   10.00    --  109.00-111.00 -60.00   28
 87  ω    130.00 174.00   1.00   10.00    --  109.00  77.00-180.00   44
 88  ω     81.00 106.00   1.00   10.00    --  109.00 -95.00-180.00   25
 89  ω     92.00 119.00   1.00   10.00    --  109.00  61.00 -60.00   27
 90  ω     40.00  97.00   1.00   10.00    --  109.00 -95.00 150.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3277
_reflns_number_total             3293
_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         0.810
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+3.4978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0488
_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:
 C12(H12), C13(H13), C16(H16), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), 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
W1 W 0.24831(2) 0.58787(2) 0.26246(2) 0.01771(6) Uani 1 1 d . . . . .
As1 As 0.35092(4) 0.64362(2) 0.55739(4) 0.01933(8) Uani 1 1 d . . . . .
O2 O -0.0881(4) 0.52133(10) 0.1412(4) 0.0448(7) Uani 1 1 d . . . . .
O1 O -0.0802(4) 0.65455(10) 0.2434(4) 0.0432(7) Uani 1 1 d . . . . .
O3 O 0.2895(5) 0.52344(10) 0.5964(4) 0.0474(8) Uani 1 1 d . . . . .
C2 C 0.0349(5) 0.54563(12) 0.1843(5) 0.0294(7) Uani 1 1 d . . . . .
C3 C 0.2738(5) 0.54798(12) 0.4767(5) 0.0304(7) Uani 1 1 d . . . . .
C1 C 0.0406(5) 0.63036(12) 0.2536(5) 0.0274(7) Uani 1 1 d . . . . .
C4 C 0.6085(4) 0.63191(12) 0.6511(4) 0.0259(7) Uani 1 1 d . . . . .
C5 C 0.7040(5) 0.66973(13) 0.6317(5) 0.0289(7) Uani 1 1 d . . . . .
C12 C 0.5018(4) 0.62191(12) 0.1971(5) 0.0257(7) Uani 1 1 d . . . . .
H12 H 0.567337 0.646792 0.266655 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4157(5) 0.70145(11) 0.4656(4) 0.0260(7) Uani 1 1 d . . . . .
C13 C 0.3516(5) 0.62620(12) 0.0416(5) 0.0280(7) Uani 1 1 d . . . . .
H13 H 0.299358 0.654463 -0.012312 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5376(5) 0.57410(13) 0.2312(5) 0.0290(7) Uani 1 1 d . . . . .
H16 H 0.631704 0.561236 0.327059 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2926(5) 0.58107(13) -0.0197(5) 0.0312(8) Uani 1 1 d . . . . .
H14 H 0.192924 0.573706 -0.121190 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6835(6) 0.58857(14) 0.7539(6) 0.0385(9) Uani 1 1 d . . . . .
H8A H 0.639025 0.586061 0.860173 0.058 Uiso 1 1 calc R U . . .
H8B H 0.816738 0.589941 0.792068 0.058 Uiso 1 1 calc R U . . .
H8C H 0.643459 0.561454 0.676268 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4079(5) 0.54881(12) 0.0967(5) 0.0307(8) Uani 1 1 d . . . . .
H15 H 0.399885 0.515993 0.086447 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5969(5) 0.70852(12) 0.5293(5) 0.0296(7) Uani 1 1 d . . . . .
C10 C 0.6914(7) 0.75271(16) 0.5018(6) 0.0512(12) Uani 1 1 d . . . . .
H10A H 0.737253 0.768884 0.617236 0.077 Uiso 1 1 calc R U . . .
H10B H 0.604958 0.772726 0.416126 0.077 Uiso 1 1 calc R U . . .
H10C H 0.793349 0.745180 0.454075 0.077 Uiso 1 1 calc R U . . .
C11 C 0.2743(6) 0.73436(13) 0.3580(6) 0.0385(9) Uani 1 1 d . . . . .
H11A H 0.205328 0.719325 0.245690 0.058 Uiso 1 1 calc R U . . .
H11B H 0.333879 0.762264 0.329930 0.058 Uiso 1 1 calc R U . . .
H11C H 0.191291 0.742981 0.428148 0.058 Uiso 1 1 calc R U . . .
C9 C 0.9073(5) 0.67408(17) 0.7113(6) 0.0458(10) Uani 1 1 d . . . . .
H9A H 0.934165 0.698820 0.801934 0.069 Uiso 1 1 calc R U . . .
H9B H 0.963052 0.681572 0.615667 0.069 Uiso 1 1 calc R U . . .
H9C H 0.956792 0.644677 0.768152 0.069 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
W1 As1 2.7183(4) . ?
W1 C2 1.990(4) . ?
W1 C3 1.982(4) . ?
W1 C1 1.995(4) . ?
W1 C12 2.359(3) . ?
W1 C13 2.356(3) . ?
W1 C16 2.334(3) . ?
W1 C14 2.314(3) . ?
W1 C15 2.306(3) . ?
As1 C4 1.929(3) . ?
As1 C7 1.933(3) . ?
O2 C2 1.145(4) . ?
O1 C1 1.144(4) . ?
O3 C3 1.144(5) . ?
C4 C5 1.346(5) . ?
C4 C8 1.504(5) . ?
C5 C6 1.476(5) . ?
C5 C9 1.509(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.413(5) . ?
C12 C16 1.415(5) . ?
C7 C6 1.350(5) . ?
C7 C11 1.501(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.414(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.418(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.415(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15 0.9500 . ?
C6 C10 1.511(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
C2 W1 As1 129.20(10) . . ?
C2 W1 C1 77.66(14) . . ?
C2 W1 C12 147.77(13) . . ?
C2 W1 C13 119.00(13) . . ?
C2 W1 C16 125.99(14) . . ?
C2 W1 C14 89.52(13) . . ?
C2 W1 C15 93.06(13) . . ?
C3 W1 As1 72.79(10) . . ?
C3 W1 C2 76.96(15) . . ?
C3 W1 C1 105.73(15) . . ?
C3 W1 C12 122.12(14) . . ?
C3 W1 C13 155.09(14) . . ?
C3 W1 C16 96.88(14) . . ?
C3 W1 C14 137.36(14) . . ?
C3 W1 C15 104.03(14) . . ?
C1 W1 As1 72.65(10) . . ?
C1 W1 C12 115.88(13) . . ?
C1 W1 C13 96.80(13) . . ?
C1 W1 C16 150.97(13) . . ?
C1 W1 C14 110.58(14) . . ?
C1 W1 C15 145.77(14) . . ?
C12 W1 As1 82.92(8) . . ?
C13 W1 As1 104.84(9) . . ?
C13 W1 C12 34.88(12) . . ?
C16 W1 As1 97.66(9) . . ?
C16 W1 C12 35.11(12) . . ?
C16 W1 C13 58.46(12) . . ?
C14 W1 As1 139.30(9) . . ?
C14 W1 C12 58.62(12) . . ?
C14 W1 C13 35.24(13) . . ?
C14 W1 C16 59.08(13) . . ?
C15 W1 As1 133.22(10) . . ?
C15 W1 C12 58.78(12) . . ?
C15 W1 C13 58.81(13) . . ?
C15 W1 C16 35.59(13) . . ?
C15 W1 C14 35.67(14) . . ?
C4 As1 W1 103.37(10) . . ?
C4 As1 C7 86.89(15) . . ?
C7 As1 W1 104.13(10) . . ?
O2 C2 W1 179.3(3) . . ?
O3 C3 W1 177.2(3) . . ?
O1 C1 W1 178.1(3) . . ?
C5 C4 As1 110.3(3) . . ?
C5 C4 C8 126.5(3) . . ?
C8 C4 As1 122.6(3) . . ?
C4 C5 C6 115.9(3) . . ?
C4 C5 C9 123.6(4) . . ?
C6 C5 C9 120.5(4) . . ?
W1 C12 H12 121.8 . . ?
C13 C12 W1 72.47(18) . . ?
C13 C12 H12 125.9 . . ?
C13 C12 C16 108.1(3) . . ?
C16 C12 W1 71.49(18) . . ?
C16 C12 H12 125.9 . . ?
C6 C7 As1 110.0(3) . . ?
C6 C7 C11 127.7(3) . . ?
C11 C7 As1 121.9(3) . . ?
W1 C13 H13 122.3 . . ?
C12 C13 W1 72.65(18) . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 108.0(3) . . ?
C14 C13 W1 70.75(19) . . ?
C14 C13 H13 126.0 . . ?
W1 C16 H16 121.1 . . ?
C12 C16 W1 73.40(18) . . ?
C12 C16 H16 126.1 . . ?
C12 C16 C15 107.8(3) . . ?
C15 C16 W1 71.13(19) . . ?
C15 C16 H16 126.1 . . ?
W1 C14 H14 120.0 . . ?
C13 C14 W1 74.01(19) . . ?
C13 C14 H14 126.0 . . ?
C13 C14 C15 108.0(3) . . ?
C15 C14 W1 71.86(19) . . ?
C15 C14 H14 126.0 . . ?
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 . . ?
W1 C15 H15 120.0 . . ?
C16 C15 W1 73.28(19) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 W1 72.47(19) . . ?
C14 C15 C16 108.0(3) . . ?
C14 C15 H15 126.0 . . ?
C5 C6 C10 119.9(4) . . ?
C7 C6 C5 115.9(3) . . ?
C7 C6 C10 124.1(4) . . ?
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 . . ?
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 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
W1 C12 C13 C14 -62.3(2) . . . . ?
W1 C12 C16 C15 63.2(2) . . . . ?
W1 C13 C14 C15 -64.3(2) . . . . ?
W1 C16 C15 C14 64.7(2) . . . . ?
W1 C14 C15 C16 -65.2(2) . . . . ?
As1 C4 C5 C6 -6.3(4) . . . . ?
As1 C4 C5 C9 172.3(3) . . . . ?
As1 C7 C6 C5 7.0(4) . . . . ?
As1 C7 C6 C10 -172.9(3) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C4 C5 C6 C10 179.4(3) . . . . ?
C12 C13 C14 W1 63.5(2) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C12 C16 C15 W1 -64.7(2) . . . . ?
C12 C16 C15 C14 -0.1(4) . . . . ?
C13 C12 C16 W1 -63.6(2) . . . . ?
C13 C12 C16 C15 -0.4(4) . . . . ?
C13 C14 C15 W1 65.7(2) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C16 C12 C13 W1 63.0(2) . . . . ?
C16 C12 C13 C14 0.7(4) . . . . ?
C8 C4 C5 C6 -177.9(3) . . . . ?
C8 C4 C5 C9 0.7(6) . . . . ?
C11 C7 C6 C5 180.0(3) . . . . ?
C11 C7 C6 C10 0.1(6) . . . . ?
C9 C5 C6 C7 -179.1(3) . . . . ?
C9 C5 C6 C10 0.8(5) . . . . ?

_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
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_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_230_scale
_database_code_depnum_ccdc_archive 'CCDC 2359530'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2024-05-31 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_audit_creation_date             2022-01-06
_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         'C14 H24 As Cl'
_chemical_formula_sum            'C14 H24 As Cl'
_chemical_formula_weight         302.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H24As1Cl1
_chemical_oxdiff_usercomment     'hexane evap'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0412(3)
_cell_length_b                   11.8621(4)
_cell_length_c                   14.5361(5)
_cell_angle_alpha                80.871(3)
_cell_angle_beta                 81.879(3)
_cell_angle_gamma                77.842(3)
_cell_volume                     1495.27(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8295
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.1150
_cell_measurement_theta_min      4.6080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.495
_exptl_absorpt_correction_T_max  0.61961
_exptl_absorpt_correction_T_min  0.58982
_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    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -6 4 0.0721
2 6 -4 0.0445
-2 2 8 0.1366
1 -5 -6 0.1711
-4 1 -7 0.0411
3 -2 7 0.0265
5 -1 3 0.0553
-5 -3 1 0.0928
-2 5 -5 0.0445
1 4 -7 0.0559
3 7 2 0.0612
-3 -7 -2 0.1328

_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.071
_exptl_crystal_size_rad          0.079
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
-1.6725 -6.0273 4.3480 0.0779 -0.0506 -0.9957
1.6371 6.1282 -4.1951 -0.0967 0.0620 0.9934
-2.0522 2.3264 7.9217 -0.7738 0.4718 -0.4226
1.4026 -5.2164 -6.3788 0.8531 -0.5216 -0.0092
-3.9695 1.4313 -6.5523 0.4654 0.7590 0.4553
3.4322 -2.1042 6.7785 -0.4326 -0.7048 -0.5622
5.4546 -0.7399 2.8754 -0.2319 -0.9710 -0.0574
-5.4438 -3.2613 1.1738 0.1798 0.7459 -0.6414
-2.0673 4.6167 -5.4736 0.1439 0.6101 0.7792
0.9474 3.8906 -7.1570 0.2996 0.0582 0.9523
3.0948 7.2374 2.2640 -0.7037 -0.1295 0.6986
-3.0597 -7.2686 -1.7080 0.6610 0.1214 -0.7405

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15607
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.248
_diffrn_reflns_theta_min         3.846
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -56.00   1.00    1.00    --  -36.63 -57.00 -60.00   43
  2  ω    -75.00  -7.00   1.00    1.00    --  -36.63 125.00 -90.00   68
  3  ω    -53.00  30.00   1.00    1.00    --  -36.63  57.00 -90.00   83
  4  ω   -105.00 -19.00   1.00    1.00    --  -36.63 -38.00 120.00   86
  5  ω    -92.00 -18.00   1.00    1.00    --  -36.63 -38.00  30.00   74
  6  ω     51.00  89.00   1.00    1.00    --   36.63-125.00-150.00   38
  7  ω     46.00  76.00   1.00    1.00    --   36.63 -99.00  30.00   30
  8  ω     39.00  65.00   1.00    1.00    --   36.63-125.00-180.00   26
  9  ω     43.00 104.00   1.00    1.00    --   36.63  57.00  30.00   61
 10  ω     53.00 109.00   1.00    1.00    --  109.00 -45.00 -90.00   56
 11  ω     67.00 109.00   1.00    1.00    --  109.00-111.00 120.00   42
 12  ω    111.00 137.00   1.00    1.00    --  109.00 178.00-150.00   26
 13  ω    115.00 141.00   1.00    1.00    --  109.00 -15.00 -60.00   26
 14  ω     83.00 127.00   1.00    1.00    --  109.00 -30.00-180.00   44
 15  ω    133.00 176.00   1.00    1.00    --  109.00  15.00-180.00   43
 16  ω    107.00 134.00   1.00    1.00    --  109.00 -80.00 140.48   27
 17  ω     80.00 129.00   1.00    1.00    --  109.00 -30.00  90.00   49
 18  ω     94.00 134.00   1.00    1.00    --  109.00 -77.00-120.00   40
 19  ω     81.00 130.00   1.00    1.00    --  109.00 -30.00 -60.00   49
 20  ω     39.00  75.00   1.00    1.00    --  109.00 -30.00  90.00   36
 21  ω     72.00 108.00   1.00    1.00    --  109.00-111.00  30.00   36
 22  ω     71.00 121.00   1.00    1.00    --  109.00  15.00-180.00   50
 23  ω     50.00  76.00   1.00    1.00    --  109.00 -45.00-150.00   26
 24  ω     43.00  73.00   1.00    1.00    --  109.00 -95.00-120.00   30
 25  ω     77.00 104.00   1.00    1.00    --  109.00 -95.00-120.00   27
 26  ω     40.00  90.00   1.00    1.00    --  109.00 -15.00 -60.00   50
 27  ω     42.00  67.00   1.00    1.00    --  109.00 -95.00 -60.00   25
 28  ω     39.00  67.00   1.00    1.00    --  109.00 -30.00-180.00   28
 29  ω     40.00  66.00   1.00    1.00    --  109.00 -30.00 -60.00   26
 30  ω     44.00  86.00   1.00    1.00    --  109.00 -45.00  60.00   42
 31  ω     52.00  78.00   1.00    1.00    --  109.00 -95.00-150.00   26
 32  ω     94.00 127.00   1.00    1.00    --  109.00 -77.00   0.00   33
 33  ω     42.00 109.00   1.00    1.00    --  109.00-111.00 -30.00   67
 34  ω     68.00 108.00   1.00    1.00    --  109.00-111.00  60.00   40
 35  ω     52.00 120.00   1.00    1.00    --  109.00 -45.00 -30.00   68
 36  ω     50.00  76.00   1.00    1.00    --  109.00-111.00-120.00   26
 37  ω     84.00 109.00   1.00    1.00    --  109.00-111.00-120.00   25
 38  ω     76.00 126.00   1.00    1.00    --  109.00 -61.00  90.00   50
 39  ω    119.00 152.00   1.00    1.00    --  109.00  30.00 -60.00   33
 40  ω     66.00  92.00   1.00    1.00    --  109.00 -77.00-120.00   26
 41  ω     91.00 124.00   1.00    1.00    --  109.00 -45.00  60.00   33
 42  ω    141.00 166.00   1.00    1.00    --  109.00  61.00-120.00   25
 43  ω     73.00 106.00   1.00    1.00    --  109.00 -95.00 120.00   33
 44  ω     79.00 107.00   1.00    1.00    --  109.00-111.00-150.00   28
 45  ω     44.00  69.00   1.00    1.00    --  109.00-111.00 -90.00   25
 46  ω    120.00 145.00   1.00    1.00    --  109.00 111.00 120.00   25
 47  ω     97.00 155.00   1.00    1.00    --  109.00  15.00-120.00   58
 48  ω     94.00 136.00   1.00    1.00    --  109.00 -20.00-162.34   42
 49  ω    134.00 161.00   1.00    1.00    --  109.00   0.00-180.00   27
 50  ω     40.00  82.00   1.00    1.00    --  109.00 -20.00-162.34   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0095061000
_diffrn_orient_matrix_UB_12      -0.0681008000
_diffrn_orient_matrix_UB_13      -0.0801451000
_diffrn_orient_matrix_UB_21      -0.1701754000
_diffrn_orient_matrix_UB_22      0.0551012000
_diffrn_orient_matrix_UB_23      -0.0007075000
_diffrn_orient_matrix_UB_31      0.0414189000
_diffrn_orient_matrix_UB_32      0.1014620000
_diffrn_orient_matrix_UB_33      -0.0724161000
_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                5407
_reflns_number_total             5973
_reflns_odcompleteness_completeness 99.96
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.069
_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     305
_refine_ls_number_reflns         5973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.028
_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)+(0.0414P)²+0.3132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C),
 C28(H28A,H28B,H28C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C20(H20A,H20B,
 H20C), C9(H9A,H9B,H9C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C11(H11A,H11B,H11C), C26(H26A,H26B,H26C),
 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
As1 As 0.28241(2) 0.43100(2) 0.75662(2) 0.01737(7) Uani 1 1 d . . . . .
As2 As 0.25447(2) 0.19742(2) 0.66298(2) 0.02154(7) Uani 1 1 d . . . . .
Cl1 Cl 0.33287(7) 0.59082(4) 0.80089(4) 0.03498(12) Uani 1 1 d . . . . .
Cl2 Cl 0.12840(6) 0.16313(5) 0.55306(4) 0.03761(13) Uani 1 1 d . . . . .
C18 C 0.2713(2) 0.04632(16) 0.73900(12) 0.0191(3) Uani 1 1 d . . . . .
C17 C 0.4178(2) -0.00862(16) 0.72901(12) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.0174(2) 0.41590(16) 0.86677(12) 0.0186(3) Uani 1 1 d . . . . .
C16 C 0.5259(2) 0.05380(17) 0.66234(13) 0.0203(4) Uani 1 1 d . . . . .
C4 C 0.2853(2) 0.33920(15) 0.88066(12) 0.0177(3) Uani 1 1 d . . . . .
C22 C 0.1329(2) 0.00732(17) 0.79941(14) 0.0229(4) Uani 1 1 d . . . . .
C1 C 0.0619(2) 0.46847(16) 0.78104(13) 0.0190(3) Uani 1 1 d . . . . .
C8 C 0.4363(2) 0.27706(16) 0.91725(13) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.1420(2) 0.34592(16) 0.92249(12) 0.0191(3) Uani 1 1 d . . . . .
C15 C 0.4647(2) 0.15372(16) 0.61109(12) 0.0199(4) Uani 1 1 d . . . . .
C5 C -0.0347(2) 0.53878(17) 0.70485(13) 0.0228(4) Uani 1 1 d . . . . .
C7 C 0.0954(2) 0.29102(19) 1.02033(13) 0.0262(4) Uani 1 1 d . . . . .
H7A H 0.026843 0.348196 1.053660 0.039 Uiso 1 1 calc R U . . .
H7B H 0.184157 0.261843 1.052622 0.039 Uiso 1 1 calc R U . . .
H7C H 0.045673 0.228071 1.016951 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5426(2) 0.23334(18) 0.53451(13) 0.0242(4) Uani 1 1 d . . . . .
C6 C -0.1441(2) 0.42021(19) 0.91161(14) 0.0270(4) Uani 1 1 d . . . . .
H6A H -0.159821 0.459188 0.966240 0.041 Uiso 1 1 calc R U . . .
H6B H -0.162336 0.342427 0.929402 0.041 Uiso 1 1 calc R U . . .
H6C H -0.213104 0.461759 0.867747 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4390(3) 0.14706(18) 0.95081(15) 0.0286(4) Uani 1 1 d . . . . .
H13A H 0.362283 0.138709 1.002946 0.043 Uiso 1 1 calc R U . . .
H13B H 0.537206 0.110675 0.969837 0.043 Uiso 1 1 calc R U . . .
H13C H 0.419090 0.110645 0.900590 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5676(2) 0.2827(2) 0.83821(14) 0.0285(4) Uani 1 1 d . . . . .
H12A H 0.552326 0.242944 0.788736 0.043 Uiso 1 1 calc R U . . .
H12B H 0.662202 0.246116 0.862220 0.043 Uiso 1 1 calc R U . . .
H12C H 0.570352 0.362524 0.814252 0.043 Uiso 1 1 calc R U . . .
C28 C 0.0869(2) -0.08853(18) 0.75572(15) 0.0285(4) Uani 1 1 d . . . . .
H28A H 0.067953 -0.060259 0.692007 0.043 Uiso 1 1 calc R U . . .
H28B H -0.003704 -0.109511 0.790907 0.043 Uiso 1 1 calc R U . . .
H28C H 0.167770 -0.155566 0.757011 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4817(2) -0.12787(18) 0.77707(14) 0.0280(4) Uani 1 1 d . . . . .
H21A H 0.537645 -0.120231 0.826453 0.042 Uiso 1 1 calc R U . . .
H21B H 0.548346 -0.171828 0.732370 0.042 Uiso 1 1 calc R U . . .
H21C H 0.399791 -0.167393 0.802960 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4672(2) 0.33775(18) 0.99668(14) 0.0256(4) Uani 1 1 d . . . . .
H14A H 0.468220 0.418179 0.974048 0.038 Uiso 1 1 calc R U . . .
H14B H 0.564106 0.300720 1.017442 0.038 Uiso 1 1 calc R U . . .
H14C H 0.388670 0.332220 1.048102 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6932(2) 0.0002(2) 0.65837(16) 0.0323(5) Uani 1 1 d . . . . .
H20A H 0.722068 -0.019215 0.720861 0.048 Uiso 1 1 calc R U . . .
H20B H 0.751507 0.054629 0.622998 0.048 Uiso 1 1 calc R U . . .
H20C H 0.712379 -0.069096 0.628733 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0692(3) 0.5797(2) 0.61835(16) 0.0383(5) Uani 1 1 d . . . . .
H9A H 0.131419 0.627357 0.635923 0.057 Uiso 1 1 calc R U . . .
H9B H 0.007871 0.624074 0.571313 0.057 Uiso 1 1 calc R U . . .
H9C H 0.133121 0.513288 0.593795 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1638(3) -0.0365(2) 0.90144(15) 0.0365(5) Uani 1 1 d . . . . .
H27A H 0.242958 -0.104607 0.903243 0.055 Uiso 1 1 calc R U . . .
H27B H 0.072627 -0.055288 0.937454 0.055 Uiso 1 1 calc R U . . .
H27C H 0.195046 0.023172 0.927392 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6487(3) 0.2938(2) 0.57471(15) 0.0354(5) Uani 1 1 d . . . . .
H24A H 0.590927 0.339986 0.620963 0.053 Uiso 1 1 calc R U . . .
H24B H 0.695136 0.343116 0.525118 0.053 Uiso 1 1 calc R U . . .
H24C H 0.726395 0.236257 0.603183 0.053 Uiso 1 1 calc R U . . .
C25 C 0.6320(3) 0.1623(2) 0.45770(15) 0.0383(5) Uani 1 1 d . . . . .
H25A H 0.716524 0.108498 0.482615 0.058 Uiso 1 1 calc R U . . .
H25B H 0.668982 0.213934 0.405948 0.058 Uiso 1 1 calc R U . . .
H25C H 0.566378 0.120141 0.436598 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4237(3) 0.3291(2) 0.48815(17) 0.0399(5) Uani 1 1 d . . . . .
H23A H 0.355770 0.294336 0.461560 0.060 Uiso 1 1 calc R U . . .
H23B H 0.474052 0.377168 0.439553 0.060 Uiso 1 1 calc R U . . .
H23C H 0.366906 0.375832 0.534286 0.060 Uiso 1 1 calc R U . . .
C11 C -0.1376(3) 0.6479(2) 0.73871(16) 0.0355(5) Uani 1 1 d . . . . .
H11A H -0.209658 0.625454 0.789843 0.053 Uiso 1 1 calc R U . . .
H11B H -0.190988 0.692495 0.688188 0.053 Uiso 1 1 calc R U . . .
H11C H -0.076511 0.694148 0.759306 0.053 Uiso 1 1 calc R U . . .
C26 C -0.0029(3) 0.1100(2) 0.80257(19) 0.0377(5) Uani 1 1 d . . . . .
H26A H 0.024273 0.171484 0.828431 0.056 Uiso 1 1 calc R U . . .
H26B H -0.088391 0.084783 0.841039 0.056 Uiso 1 1 calc R U . . .
H26C H -0.029468 0.137980 0.740212 0.056 Uiso 1 1 calc R U . . .
C10 C -0.1301(3) 0.4627(2) 0.67252(16) 0.0334(5) Uani 1 1 d . . . . .
H10A H -0.063994 0.395728 0.650059 0.050 Uiso 1 1 calc R U . . .
H10B H -0.186328 0.506765 0.623017 0.050 Uiso 1 1 calc R U . . .
H10C H -0.199680 0.437906 0.724263 0.050 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 Cl1 2.2474(5) . ?
As1 C4 1.9535(17) . ?
As1 C1 1.9431(18) . ?
As2 Cl2 2.2213(6) . ?
As2 C18 1.9394(18) . ?
As2 C15 1.9378(19) . ?
C18 C17 1.346(3) . ?
C18 C22 1.535(2) . ?
C17 C16 1.501(2) . ?
C17 C21 1.510(3) . ?
C2 C1 1.349(3) . ?
C2 C3 1.504(2) . ?
C2 C6 1.507(3) . ?
C16 C15 1.351(3) . ?
C16 C20 1.509(3) . ?
C4 C8 1.532(2) . ?
C4 C3 1.344(3) . ?
C22 C28 1.540(3) . ?
C22 C27 1.536(3) . ?
C22 C26 1.538(3) . ?
C1 C5 1.536(2) . ?
C8 C13 1.538(3) . ?
C8 C12 1.535(3) . ?
C8 C14 1.539(2) . ?
C3 C7 1.509(2) . ?
C15 C19 1.534(2) . ?
C5 C9 1.538(3) . ?
C5 C11 1.533(3) . ?
C5 C10 1.535(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C19 C24 1.536(3) . ?
C19 C25 1.539(3) . ?
C19 C23 1.532(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 As1 Cl1 95.70(5) . . ?
C1 As1 Cl1 97.87(6) . . ?
C1 As1 C4 88.15(8) . . ?
C18 As2 Cl2 98.31(5) . . ?
C15 As2 Cl2 102.29(5) . . ?
C15 As2 C18 89.15(8) . . ?
C17 C18 As2 108.30(13) . . ?
C17 C18 C22 130.11(17) . . ?
C22 C18 As2 121.57(13) . . ?
C18 C17 C16 116.67(17) . . ?
C18 C17 C21 125.87(17) . . ?
C16 C17 C21 117.44(17) . . ?
C1 C2 C3 116.47(16) . . ?
C1 C2 C6 126.39(17) . . ?
C3 C2 C6 117.14(16) . . ?
C17 C16 C20 117.44(17) . . ?
C15 C16 C17 116.96(17) . . ?
C15 C16 C20 125.60(18) . . ?
C8 C4 As1 120.70(12) . . ?
C3 C4 As1 109.19(13) . . ?
C3 C4 C8 130.08(16) . . ?
C18 C22 C28 109.21(16) . . ?
C18 C22 C27 112.27(16) . . ?
C18 C22 C26 110.27(16) . . ?
C27 C22 C28 110.20(17) . . ?
C27 C22 C26 106.58(18) . . ?
C26 C22 C28 108.21(17) . . ?
C2 C1 As1 109.44(13) . . ?
C2 C1 C5 129.62(17) . . ?
C5 C1 As1 120.71(13) . . ?
C4 C8 C13 112.21(15) . . ?
C4 C8 C12 109.95(15) . . ?
C4 C8 C14 109.78(15) . . ?
C13 C8 C14 110.55(16) . . ?
C12 C8 C13 106.13(17) . . ?
C12 C8 C14 108.09(16) . . ?
C2 C3 C7 117.41(16) . . ?
C4 C3 C2 116.73(16) . . ?
C4 C3 C7 125.86(17) . . ?
C16 C15 As2 107.59(13) . . ?
C16 C15 C19 129.44(18) . . ?
C19 C15 As2 122.44(14) . . ?
C1 C5 C9 110.04(16) . . ?
C11 C5 C1 111.64(16) . . ?
C11 C5 C9 107.09(18) . . ?
C11 C5 C10 110.44(18) . . ?
C10 C5 C1 110.48(16) . . ?
C10 C5 C9 106.99(18) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C19 C24 111.63(16) . . ?
C15 C19 C25 109.70(17) . . ?
C24 C19 C25 110.29(18) . . ?
C23 C19 C15 110.46(17) . . ?
C23 C19 C24 107.15(19) . . ?
C23 C19 C25 107.49(18) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 C4 C8 C13 -127.26(15) . . . . ?
As1 C4 C8 C12 -9.4(2) . . . . ?
As1 C4 C8 C14 109.39(16) . . . . ?
As1 C4 C3 C2 1.6(2) . . . . ?
As1 C4 C3 C7 -177.60(15) . . . . ?
As1 C1 C5 C9 -5.4(2) . . . . ?
As1 C1 C5 C11 -124.13(17) . . . . ?
As1 C1 C5 C10 112.57(17) . . . . ?
As2 C18 C17 C16 -2.4(2) . . . . ?
As2 C18 C17 C21 179.03(15) . . . . ?
As2 C18 C22 C28 108.97(17) . . . . ?
As2 C18 C22 C27 -128.50(16) . . . . ?
As2 C18 C22 C26 -9.8(2) . . . . ?
As2 C15 C19 C24 103.01(19) . . . . ?
As2 C15 C19 C25 -134.42(17) . . . . ?
As2 C15 C19 C23 -16.1(2) . . . . ?
C18 C17 C16 C15 -6.6(2) . . . . ?
C18 C17 C16 C20 173.22(18) . . . . ?
C17 C18 C22 C28 -72.8(2) . . . . ?
C17 C18 C22 C27 49.8(3) . . . . ?
C17 C18 C22 C26 168.5(2) . . . . ?
C17 C16 C15 As2 11.7(2) . . . . ?
C17 C16 C15 C19 -176.63(17) . . . . ?
C2 C1 C5 C9 -179.2(2) . . . . ?
C2 C1 C5 C11 62.0(3) . . . . ?
C2 C1 C5 C10 -61.3(3) . . . . ?
C16 C15 C19 C24 -67.6(3) . . . . ?
C16 C15 C19 C25 55.0(3) . . . . ?
C16 C15 C19 C23 173.3(2) . . . . ?
C22 C18 C17 C16 179.15(17) . . . . ?
C22 C18 C17 C21 0.6(3) . . . . ?
C1 C2 C3 C4 -2.0(2) . . . . ?
C1 C2 C3 C7 177.19(17) . . . . ?
C8 C4 C3 C2 179.40(17) . . . . ?
C8 C4 C3 C7 0.2(3) . . . . ?
C3 C2 C1 As1 1.3(2) . . . . ?
C3 C2 C1 C5 175.71(17) . . . . ?
C3 C4 C8 C13 55.1(3) . . . . ?
C3 C4 C8 C12 172.99(19) . . . . ?
C3 C4 C8 C14 -68.2(2) . . . . ?
C6 C2 C1 As1 -178.43(15) . . . . ?
C6 C2 C1 C5 -4.0(3) . . . . ?
C6 C2 C3 C4 177.73(17) . . . . ?
C6 C2 C3 C7 -3.0(2) . . . . ?
C21 C17 C16 C15 172.07(17) . . . . ?
C21 C17 C16 C20 -8.1(3) . . . . ?
C20 C16 C15 As2 -168.15(17) . . . . ?
C20 C16 C15 C19 3.6(3) . . . . ?


_ins_header                      
;
TITL RMK_230_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.041228  11.862147  14.536115  80.8715  81.8789  77.8419
ZERR    4.00   0.000294   0.000351   0.000488   0.0026   0.0027   0.0026
LATT  1
SFAC C H Cl As
UNIT 56.00 96.00 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 1.799
_oxdiff_exptl_absorpt_empirical_full_min 0.730
_chemical_properties_physical    Air-sensitive,Moisture-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_187_a_scale
_database_code_depnum_ccdc_archive 'CCDC 2145353'
loop_
_audit_author_name
_audit_author_address
'Ryan M. Kirk'
;The Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-06-19 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         'C36 H25 As O3 W, C6 H6'
_chemical_formula_sum            'C42 H31 As O3 W'
_chemical_formula_weight         842.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H31As1O3W1
_chemical_oxdiff_usercomment     'benzene/hexane '
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.88750(10)
_cell_length_b                   15.38100(10)
_cell_length_c                   23.5386(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6838.17(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14026
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5830
_cell_measurement_theta_min      4.4380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.639
_exptl_absorpt_correction_T_max  0.55396
_exptl_absorpt_correction_T_min  0.51606
_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    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 0 -8 0.0372
-10 0 8 0.0555
-3 9 -6 0.1041
2 -9 7 0.1160
-3 1 -15 0.0355
-1 0 -15 0.0291
-2 0 15 0.0130
8 1 11 0.0148

_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.043
_exptl_crystal_size_rad          0.059
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
10.3545 -0.1276 -8.1857 -0.0344 -0.1536 -0.9875
-10.1990 -0.3083 8.4733 0.0230 0.1062 0.9941
-2.9785 8.8572 -5.9881 0.2301 0.9615 -0.1505
1.7771 -8.7916 6.8898 -0.2249 -0.9383 0.2626
-3.2296 0.8395 -14.6808 -0.6737 0.6392 -0.3708
-0.5045 0.1592 -15.2624 -0.6578 0.5019 -0.5616
-1.6747 -0.4037 15.1225 0.5677 -0.4324 0.7005
8.3072 0.7871 11.1706 0.7889 -0.6037 -0.1151

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27682
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.726
_diffrn_reflns_theta_min         3.756
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  -9.00   1.00    2.00    --  -37.03 125.00 -90.00   46
  2  ω     15.00  49.00   1.00    2.00    --   37.03 -99.00-180.00   34
  3  ω      8.00  34.00   1.00    2.00    --   37.03  19.00 150.00   26
  4  ω     33.00  88.00   1.00    2.00    --   37.03  57.00  60.00   55
  5  ω     43.00  89.00   1.00    2.00    --   37.03-125.00   0.00   46
  6  ω     62.00 101.00   1.00    2.00    --   37.03  19.00 150.00   39
  7  ω     46.00  85.00   1.00    6.00    --  111.00 -38.00  90.00   39
  8  ω    105.00 166.00   1.00    6.00    --  111.00  50.00 -60.00   61
  9  ω     51.00  77.00   1.00    6.00    --  111.00 -92.00 -90.00   26
 10  ω     81.00 106.00   1.00    6.00    --  111.00 -92.00 120.00   25
 11  ω    133.00 159.00   1.00    6.00    --  111.00  38.00-180.00   26
 12  ω     46.00 130.00   1.00    6.00    --  111.00 -38.00 -90.00   84
 13  ω     95.00 124.00   1.00    6.00    --  111.00  38.00-180.00   29
 14  ω     73.00 111.00   1.00    6.00    --  111.00 178.00 -90.00   38
 15  ω    117.00 142.00   1.00    6.00    --  111.00  49.00  22.00   25
 16  ω    153.00 178.00   1.00    6.00    --  111.00 111.00-150.00   25
 17  ω     84.00 122.00   1.00    6.00    --  111.00 -64.00  30.00   38
 18  ω    116.00 141.00   1.00    6.00    --  111.00 111.00  90.00   25
 19  ω     41.00  94.00   1.00    6.00    --  111.00-111.00 120.00   53
 20  ω     43.00  68.00   1.00    6.00    --  111.00 -92.00 -30.00   25
 21  ω    124.00 150.00   1.00    6.00    --  111.00 111.00 -60.00   26
 22  ω     64.00 124.00   1.00    6.00    --  111.00 -38.00 120.00   60
 23  ω    136.00 162.00   1.00    6.00    --  111.00 111.00-180.00   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      0.0312831000
_diffrn_orient_matrix_UB_12      0.0654022000
_diffrn_orient_matrix_UB_13      0.0427491000
_diffrn_orient_matrix_UB_21      -0.0382921000
_diffrn_orient_matrix_UB_22      0.0748259000
_diffrn_orient_matrix_UB_23      -0.0308371000
_diffrn_orient_matrix_UB_31      -0.0648475000
_diffrn_orient_matrix_UB_32      -0.0125600000
_diffrn_orient_matrix_UB_33      0.0388080000
_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                6262
_reflns_number_total             6869
_reflns_odcompleteness_completeness 98.05
_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         0.688
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.037
_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)+(0.0338P)²+3.8325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0636
_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:
 C36(H36), C25(H25), C32(H32), C27(H27), C9(H9), C15(H15), C13(H13), C30(H30),
 C31(H31), C33(H33), C10(H10), C41(H41), C28(H28), C19(H19), C29(H29), C17(H17),
  C16(H16), C12(H12), C35(H35), C42(H42), C40(H40), C21(H21), C11(H11),
 C18(H18), C37(H37), C34(H34), C24(H24), C38(H38), C23(H23), C39(H39), C22(H22)
;
_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
W1 W 0.69449(2) 0.29042(2) 0.49205(2) 0.02224(5) Uani 1 1 d . . . . .
As1 As 0.57856(2) 0.30531(2) 0.55990(2) 0.02049(6) Uani 1 1 d . . . . .
O1 O 0.75616(9) 0.30982(13) 0.61514(8) 0.0291(4) Uani 1 1 d . . . . .
O3 O 0.63669(13) 0.47422(13) 0.45751(9) 0.0409(5) Uani 1 1 d . . . . .
O2 O 0.83386(13) 0.39553(19) 0.47127(11) 0.0537(6) Uani 1 1 d . . . . .
C5 C 0.61121(11) 0.35040(15) 0.66899(10) 0.0206(4) Uani 1 1 d . . . . .
C14 C 0.62421(13) 0.39758(15) 0.72328(10) 0.0220(4) Uani 1 1 d . . . . .
C6 C 0.60610(11) 0.25487(16) 0.66903(10) 0.0205(4) Uani 1 1 d . . . . .
C4 C 0.60074(12) 0.38964(16) 0.61807(10) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.59246(12) 0.21737(15) 0.61764(10) 0.0210(4) Uani 1 1 d . . . . .
C36 C 0.63913(17) 0.21499(19) 0.41720(12) 0.0356(6) Uani 1 1 d . . . . .
H36 H 0.603653 0.240697 0.395546 0.043 Uiso 1 1 calc R U . . .
C20 C 0.60582(13) 0.20479(15) 0.72325(11) 0.0219(5) Uani 1 1 d . . . . .
C8 C 0.60508(12) 0.48334(15) 0.60568(10) 0.0221(5) Uani 1 1 d . . . . .
C26 C 0.57781(13) 0.12414(16) 0.60729(10) 0.0231(5) Uani 1 1 d . . . . .
C25 C 0.66654(16) 0.1673(2) 0.74579(13) 0.0384(6) Uani 1 1 d . . . . .
H25 H 0.709769 0.174633 0.727500 0.046 Uiso 1 1 calc R U . . .
C1 C 0.73188(12) 0.30411(16) 0.57103(11) 0.0244(5) Uani 1 1 d . . . . .
C32 C 0.62940(17) 0.16427(18) 0.46694(13) 0.0364(6) Uani 1 1 d . . . . .
H32 H 0.585929 0.151579 0.483530 0.044 Uiso 1 1 calc R U . . .
C27 C 0.51556(13) 0.09883(17) 0.57959(10) 0.0266(5) Uani 1 1 d . . . . .
H27 H 0.483889 0.141155 0.567327 0.032 Uiso 1 1 calc R U . . .
C9 C 0.55325(13) 0.52438(17) 0.57254(11) 0.0281(5) Uani 1 1 d . . . . .
H9 H 0.515182 0.492384 0.558727 0.034 Uiso 1 1 calc R U . . .
C15 C 0.57293(14) 0.45194(18) 0.74629(12) 0.0301(5) Uani 1 1 d . . . . .
H15 H 0.530646 0.460609 0.726848 0.036 Uiso 1 1 calc R U . . .
C3 C 0.65674(15) 0.40728(18) 0.47201(11) 0.0298(5) Uani 1 1 d . . . . .
C13 C 0.66151(14) 0.53311(17) 0.62545(12) 0.0307(5) Uani 1 1 d . . . . .
H13 H 0.696554 0.506856 0.647268 0.037 Uiso 1 1 calc R U . . .
C30 C 0.60935(18) -0.0277(2) 0.61456(14) 0.0404(7) Uani 1 1 d . . . . .
H30 H 0.641157 -0.070334 0.626134 0.048 Uiso 1 1 calc R U . . .
C31 C 0.62467(15) 0.05940(18) 0.62456(12) 0.0310(5) Uani 1 1 d . . . . .
H31 H 0.666494 0.074536 0.642912 0.037 Uiso 1 1 calc R U . . .
C33 C 0.69623(17) 0.1358(2) 0.48753(12) 0.0351(7) Uani 1 1 d . . . . .
H33 H 0.704527 0.101408 0.519328 0.042 Uiso 1 1 calc R U . . .
C10 C 0.55834(16) 0.61290(19) 0.56013(12) 0.0341(6) Uani 1 1 d . . . . .
H10 H 0.523665 0.639525 0.538128 0.041 Uiso 1 1 calc R U . . .
C41 C 0.35709(16) 0.2155(2) 0.72251(17) 0.0439(8) Uani 1 1 d . . . . .
H41 H 0.340095 0.164917 0.739263 0.053 Uiso 1 1 calc R U . . .
C28 C 0.50021(15) 0.01201(19) 0.57007(12) 0.0358(6) Uani 1 1 d . . . . .
H28 H 0.458331 -0.003502 0.551939 0.043 Uiso 1 1 calc R U . . .
C19 C 0.68786(14) 0.38725(18) 0.75233(12) 0.0289(5) Uani 1 1 d . . . . .
H19 H 0.722931 0.351663 0.737217 0.035 Uiso 1 1 calc R U . . .
C2 C 0.78279(16) 0.3578(2) 0.47928(12) 0.0353(6) Uani 1 1 d . . . . .
C29 C 0.54713(18) -0.05163(19) 0.58753(13) 0.0407(7) Uani 1 1 d . . . . .
H29 H 0.537023 -0.110003 0.581176 0.049 Uiso 1 1 calc R U . . .
C17 C 0.64716(18) 0.48164(19) 0.82685(12) 0.0380(6) Uani 1 1 d . . . . .
H17 H 0.654354 0.508622 0.861739 0.046 Uiso 1 1 calc R U . . .
C16 C 0.58393(17) 0.4935(2) 0.79788(13) 0.0392(6) Uani 1 1 d . . . . .
H16 H 0.548956 0.529192 0.813015 0.047 Uiso 1 1 calc R U . . .
C12 C 0.66644(16) 0.6209(2) 0.61324(14) 0.0389(6) Uani 1 1 d . . . . .
H12 H 0.704421 0.653125 0.627014 0.047 Uiso 1 1 calc R U . . .
C35 C 0.71296(18) 0.2192(2) 0.40662(12) 0.0369(6) Uani 1 1 d . . . . .
H35 H 0.734579 0.248619 0.376766 0.044 Uiso 1 1 calc R U . . .
C42 C 0.37593(16) 0.2160(2) 0.66576(16) 0.0412(7) Uani 1 1 d . . . . .
H42 H 0.371668 0.165608 0.644190 0.049 Uiso 1 1 calc R U . . .
C40 C 0.36369(18) 0.2911(2) 0.75438(17) 0.0485(8) Uani 1 1 d . . . . .
H40 H 0.351303 0.290827 0.792616 0.058 Uiso 1 1 calc R U . . .
C21 C 0.54228(16) 0.1934(2) 0.75148(12) 0.0365(6) Uani 1 1 d . . . . .
H21 H 0.501314 0.218719 0.737127 0.044 Uiso 1 1 calc R U . . .
C11 C 0.61466(17) 0.66116(18) 0.58039(13) 0.0367(6) Uani 1 1 d . . . . .
H11 H 0.617940 0.720143 0.572121 0.044 Uiso 1 1 calc R U . . .
C18 C 0.69959(16) 0.42950(19) 0.80367(12) 0.0346(6) Uani 1 1 d . . . . .
H18 H 0.742566 0.422799 0.822449 0.042 Uiso 1 1 calc R U . . .
C37 C 0.40112(16) 0.2916(2) 0.64112(15) 0.0417(7) Uani 1 1 d . . . . .
H37 H 0.413925 0.291746 0.602968 0.050 Uiso 1 1 calc R U . . .
C34 C 0.74822(17) 0.17068(19) 0.44960(13) 0.0390(6) Uani 1 1 d . . . . .
H34 H 0.796906 0.162900 0.452554 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6630(2) 0.1188(2) 0.79562(15) 0.0529(9) Uani 1 1 d . . . . .
H24 H 0.703872 0.094261 0.810678 0.063 Uiso 1 1 calc R U . . .
C38 C 0.40740(16) 0.3670(2) 0.67286(16) 0.0458(7) Uani 1 1 d . . . . .
H38 H 0.424251 0.417585 0.656021 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5987(2) 0.1071(2) 0.82284(13) 0.0529(10) Uani 1 1 d . . . . .
H23 H 0.596237 0.073923 0.855813 0.063 Uiso 1 1 calc R U . . .
C39 C 0.38862(18) 0.3669(2) 0.72957(18) 0.0518(9) Uani 1 1 d . . . . .
H39 H 0.392677 0.417419 0.751001 0.062 Uiso 1 1 calc R U . . .
C22 C 0.5389(2) 0.1444(3) 0.80111(13) 0.0513(9) Uani 1 1 d . . . . .
H22 H 0.495816 0.137011 0.819560 0.062 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
W1 As1 2.7200(3) . ?
W1 C36 2.354(3) . ?
W1 C1 2.000(3) . ?
W1 C32 2.372(3) . ?
W1 C3 1.990(3) . ?
W1 C33 2.380(3) . ?
W1 C2 1.987(3) . ?
W1 C35 2.316(3) . ?
W1 C34 2.328(3) . ?
As1 C4 1.932(2) . ?
As1 C7 1.935(2) . ?
O1 C1 1.139(3) . ?
O3 C3 1.149(4) . ?
O2 C2 1.141(4) . ?
C5 C14 1.490(3) . ?
C5 C6 1.472(3) . ?
C5 C4 1.357(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.392(3) . ?
C6 C7 1.365(3) . ?
C6 C20 1.491(3) . ?
C4 C8 1.473(3) . ?
C7 C26 1.480(3) . ?
C36 H36 0.9300 . ?
C36 C32 1.419(4) . ?
C36 C35 1.418(4) . ?
C20 C25 1.389(4) . ?
C20 C21 1.383(4) . ?
C8 C9 1.402(3) . ?
C8 C13 1.392(4) . ?
C26 C27 1.400(3) . ?
C26 C31 1.393(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.391(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.421(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.384(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(4) . ?
C30 C29 1.386(5) . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.431(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(5) . ?
C41 C40 1.388(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.390(4) . ?
C29 H29 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.387(4) . ?
C17 C18 1.386(4) . ?
C16 H16 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.392(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.423(5) . ?
C42 H42 0.9300 . ?
C42 C37 1.384(5) . ?
C40 H40 0.9300 . ?
C40 C39 1.386(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(4) . ?
C11 H11 0.9300 . ?
C18 H18 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.384(5) . ?
C34 H34 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.385(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.366(6) . ?
C39 H39 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
C36 W1 As1 97.09(8) . . ?
C36 W1 C32 34.94(10) . . ?
C36 W1 C33 58.70(10) . . ?
C1 W1 As1 74.30(7) . . ?
C1 W1 C36 154.74(10) . . ?
C1 W1 C32 120.06(10) . . ?
C1 W1 C33 98.15(10) . . ?
C1 W1 C35 143.49(11) . . ?
C1 W1 C34 109.17(11) . . ?
C32 W1 As1 78.35(7) . . ?
C32 W1 C33 34.80(11) . . ?
C3 W1 As1 76.98(8) . . ?
C3 W1 C36 96.23(11) . . ?
C3 W1 C1 104.57(10) . . ?
C3 W1 C32 119.61(11) . . ?
C3 W1 C33 153.70(11) . . ?
C3 W1 C35 105.97(11) . . ?
C3 W1 C34 140.25(11) . . ?
C33 W1 As1 96.98(7) . . ?
C2 W1 As1 136.11(9) . . ?
C2 W1 C36 121.12(11) . . ?
C2 W1 C1 77.83(11) . . ?
C2 W1 C32 145.52(11) . . ?
C2 W1 C3 78.09(12) . . ?
C2 W1 C33 120.20(12) . . ?
C2 W1 C35 89.37(11) . . ?
C2 W1 C34 88.97(12) . . ?
C35 W1 As1 132.14(8) . . ?
C35 W1 C36 35.34(11) . . ?
C35 W1 C32 58.33(10) . . ?
C35 W1 C33 59.13(10) . . ?
C35 W1 C34 35.68(11) . . ?
C34 W1 As1 132.03(8) . . ?
C34 W1 C36 58.85(12) . . ?
C34 W1 C32 58.12(11) . . ?
C34 W1 C33 35.38(10) . . ?
C4 As1 W1 107.34(7) . . ?
C4 As1 C7 86.69(10) . . ?
C7 As1 W1 104.14(7) . . ?
C6 C5 C14 119.8(2) . . ?
C4 C5 C14 124.4(2) . . ?
C4 C5 C6 115.8(2) . . ?
C15 C14 C5 120.8(2) . . ?
C15 C14 C19 118.6(2) . . ?
C19 C14 C5 120.5(2) . . ?
C5 C6 C20 121.1(2) . . ?
C7 C6 C5 115.7(2) . . ?
C7 C6 C20 122.7(2) . . ?
C5 C4 As1 111.04(18) . . ?
C5 C4 C8 127.0(2) . . ?
C8 C4 As1 121.93(17) . . ?
C6 C7 As1 110.65(18) . . ?
C6 C7 C26 126.2(2) . . ?
C26 C7 As1 122.41(17) . . ?
W1 C36 H36 121.4 . . ?
C32 C36 W1 73.20(16) . . ?
C32 C36 H36 126.3 . . ?
C35 C36 W1 70.86(16) . . ?
C35 C36 H36 126.3 . . ?
C35 C36 C32 107.3(3) . . ?
C25 C20 C6 122.6(2) . . ?
C21 C20 C6 118.7(2) . . ?
C21 C20 C25 118.7(3) . . ?
C9 C8 C4 120.8(2) . . ?
C13 C8 C4 121.0(2) . . ?
C13 C8 C9 118.2(2) . . ?
C27 C26 C7 120.2(2) . . ?
C31 C26 C7 121.7(2) . . ?
C31 C26 C27 118.1(2) . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
O1 C1 W1 176.6(2) . . ?
W1 C32 H32 121.6 . . ?
C36 C32 W1 71.87(15) . . ?
C36 C32 H32 125.2 . . ?
C36 C32 C33 109.6(3) . . ?
C33 C32 W1 72.93(17) . . ?
C33 C32 H32 125.2 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
O3 C3 W1 176.2(2) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
W1 C33 H33 122.3 . . ?
C32 C33 W1 72.27(16) . . ?
C32 C33 H33 126.8 . . ?
C32 C33 C34 106.3(3) . . ?
C34 C33 W1 70.31(16) . . ?
C34 C33 H33 126.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C40 119.6(3) . . ?
C40 C41 H41 120.2 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
O2 C2 W1 178.8(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.5(3) . . ?
C28 C29 H29 120.3 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
W1 C35 H35 119.5 . . ?
C36 C35 W1 73.81(16) . . ?
C36 C35 H35 125.9 . . ?
C36 C35 C34 108.1(3) . . ?
C34 C35 W1 72.61(16) . . ?
C34 C35 H35 125.9 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C37 119.9(3) . . ?
C37 C42 H42 120.1 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C42 C37 H37 119.8 . . ?
C42 C37 C38 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
W1 C34 H34 120.0 . . ?
C33 C34 W1 74.31(17) . . ?
C33 C34 H34 125.7 . . ?
C35 C34 W1 71.70(16) . . ?
C35 C34 C33 108.6(3) . . ?
C35 C34 H34 125.7 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C40 C39 H39 120.2 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.2 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?

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
W1 C36 C32 C33 -63.6(2) . . . . ?
W1 C36 C35 C34 65.0(2) . . . . ?
W1 C32 C33 C34 -62.47(19) . . . . ?
W1 C33 C34 C35 -64.0(2) . . . . ?
W1 C35 C34 C33 65.7(2) . . . . ?
As1 C4 C8 C9 45.2(3) . . . . ?
As1 C4 C8 C13 -133.4(2) . . . . ?
As1 C7 C26 C27 -45.0(3) . . . . ?
As1 C7 C26 C31 135.1(2) . . . . ?
C5 C14 C15 C16 177.6(3) . . . . ?
C5 C14 C19 C18 -178.5(2) . . . . ?
C5 C6 C7 As1 -3.3(2) . . . . ?
C5 C6 C7 C26 -173.5(2) . . . . ?
C5 C6 C20 C25 -96.5(3) . . . . ?
C5 C6 C20 C21 85.1(3) . . . . ?
C5 C4 C8 C9 -135.1(3) . . . . ?
C5 C4 C8 C13 46.4(4) . . . . ?
C14 C5 C6 C7 178.5(2) . . . . ?
C14 C5 C6 C20 6.7(3) . . . . ?
C14 C5 C4 As1 -175.53(17) . . . . ?
C14 C5 C4 C8 4.7(4) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C14 C19 C18 C17 0.9(4) . . . . ?
C6 C5 C14 C15 -113.7(3) . . . . ?
C6 C5 C14 C19 65.5(3) . . . . ?
C6 C5 C4 As1 1.9(2) . . . . ?
C6 C5 C4 C8 -177.9(2) . . . . ?
C6 C7 C26 C27 124.2(3) . . . . ?
C6 C7 C26 C31 -55.7(4) . . . . ?
C6 C20 C25 C24 -177.9(3) . . . . ?
C6 C20 C21 C22 177.6(3) . . . . ?
C4 C5 C14 C15 63.6(3) . . . . ?
C4 C5 C14 C19 -117.1(3) . . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
C4 C5 C6 C20 -170.8(2) . . . . ?
C4 C8 C9 C10 -178.9(2) . . . . ?
C4 C8 C13 C12 179.0(3) . . . . ?
C7 C6 C20 C25 92.3(3) . . . . ?
C7 C6 C20 C21 -86.1(3) . . . . ?
C7 C26 C27 C28 -179.1(2) . . . . ?
C7 C26 C31 C30 179.6(3) . . . . ?
C36 C32 C33 W1 62.93(19) . . . . ?
C36 C32 C33 C34 0.5(3) . . . . ?
C36 C35 C34 W1 -65.8(2) . . . . ?
C36 C35 C34 C33 -0.1(3) . . . . ?
C20 C6 C7 As1 168.36(17) . . . . ?
C20 C6 C7 C26 -1.9(4) . . . . ?
C20 C25 C24 C23 0.5(5) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C8 C13 C12 C11 -0.3(5) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C25 C20 C21 C22 -0.8(5) . . . . ?
C25 C24 C23 C22 -1.0(5) . . . . ?
C32 C36 C35 W1 -64.62(19) . . . . ?
C32 C36 C35 C34 0.4(3) . . . . ?
C32 C33 C34 W1 63.78(19) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C9 C8 C13 C12 0.4(4) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C15 C14 C19 C18 0.8(4) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
C13 C12 C11 C10 0.1(5) . . . . ?
C31 C26 C27 C28 0.8(4) . . . . ?
C31 C30 C29 C28 0.4(5) . . . . ?
C41 C42 C37 C38 -0.2(5) . . . . ?
C41 C40 C39 C38 -0.4(5) . . . . ?
C19 C14 C15 C16 -1.6(4) . . . . ?
C29 C30 C31 C26 -0.3(5) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C35 C36 C32 W1 63.07(19) . . . . ?
C35 C36 C32 C33 -0.5(3) . . . . ?
C42 C41 C40 C39 0.4(5) . . . . ?
C42 C37 C38 C39 0.2(5) . . . . ?
C40 C41 C42 C37 -0.1(5) . . . . ?
C21 C20 C25 C24 0.4(4) . . . . ?
C18 C17 C16 C15 1.1(5) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C24 C23 C22 C21 0.6(5) . . . . ?


_ins_header                      
;
TITL RMK_187_A_scale in Pbca 
REM Pbca (#61, found as Pcab in ba-c setting)
CELL 1.54184  18.887485  15.380979  23.538642  90.0000  90.0000  90.0000
ZERR    8.00   0.000142   0.000129   0.000196   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y+1/2,-z 
SFAC C H O As W
UNIT 336.00 248.00 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 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.790
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/n-hexane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_204_a_scale
_database_code_depnum_ccdc_archive 'CCDC 2145354'
loop_
_audit_author_name
_audit_author_address
'Ryan M. Kirk'
;The Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-06-19 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         'C28 H20 As, C7 H5 Fe O2'
_chemical_formula_sum            'C35 H25 As Fe O2'
_chemical_formula_weight         608.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35H25As1Fe1O2 '
_chemical_oxdiff_usercomment     'benzene/pentane at RT '
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'
Fe Fe -1.1336 3.1974 '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                   20.34180(10)
_cell_length_b                   15.50870(10)
_cell_length_c                   17.76510(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.4300(10)
_cell_angle_gamma                90
_cell_volume                     5602.70(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20980
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.6090
_cell_measurement_theta_min      4.9550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_T_max  0.55013
_exptl_absorpt_correction_T_min  0.51181
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 11 0.1015
-8 8 2 0.0595
-7 7 -6 0.0751
7 -8 -3 0.0833
5 -6 8 0.0701
9 6 4 0.0448
-11 -6 1 0.0518
-7 -6 -7 0.0587
7 1 -10 0.0988

_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.105
_exptl_crystal_size_rad          0.078
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.4631 1.4201 11.3782 -0.0338 0.0536 0.9980
-7.6708 8.0899 1.6437 0.5294 -0.7669 0.3628
-6.5373 6.9754 -5.8909 0.5400 -0.7853 -0.3029
7.4448 -7.8319 -3.3572 -0.4923 0.7125 -0.5000
5.4607 -5.8602 7.9458 -0.4879 0.7106 0.5069
9.4477 6.1857 3.6117 -0.7757 -0.5334 0.3372
-10.8482 -5.6667 1.2836 0.8195 0.5648 0.0973
-6.7367 -5.6700 -7.3381 0.6156 0.4221 -0.6654
6.9229 1.2208 -9.8793 -0.4041 -0.2809 -0.8705

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.771
_diffrn_reflns_theta_min         3.584
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00  13.00   1.00    1.50    --  -36.95   0.00   0.00  114
  2  ω     29.00  58.00   1.00    1.50    --   36.95-125.00  90.00   29
  3  ω     51.00  90.00   1.00    1.50    --   36.95-125.00   0.00   39
  4  ω    -12.00  61.00   1.00    1.50    --   36.95 -19.00-150.00   73
  5  ω     42.00  90.00   1.00    1.50    --   36.95  57.00 -30.00   48
  6  ω     63.00 103.00   1.00    1.50    --   36.95  57.00   0.00   40
  7  ω     -6.00  47.00   1.00    1.50    --   36.95 -57.00 150.00   53
  8  ω     51.00  78.00   1.00    1.50    --   36.95-125.00 120.00   27
  9  ω     42.00 102.00   1.00    1.50    --   36.95  57.00-150.00   60
 10  ω     29.00  89.00   1.00    1.50    --   36.95-125.00 -60.00   60
 11  ω     20.00 106.00   1.00    1.50    --   36.95  38.00-180.00   86
 12  ω     60.00  86.00   1.00    1.50    --   36.95  57.00  30.00   26
 13  ω     23.00  82.00   1.00    1.50    --   36.95-120.00 137.00   59
 14  ω     42.00 102.00   1.00    7.50    --  111.00-111.00   0.00   60
 15  ω    135.00 160.00   1.00    7.50    --  111.00 111.00 -90.00   25
 16  ω     66.00  92.00   1.00    7.50    --  111.00 -92.00 150.00   26
 17  ω     62.00 105.00   1.00    7.50    --  111.00 -92.00-180.00   43
 18  ω     45.00  95.00   1.00    7.50    --  111.00-111.00 150.00   50
 19  ω     98.00 151.00   1.00    7.50    --  111.00  38.00 -90.00   53
 20  ω     80.00 123.00   1.00    7.50    --  111.00 -50.00-150.00   43
 21  ω     80.00 107.00   1.00    7.50    --  111.00-111.00  30.00   27
 22  ω     58.00 108.00   1.00    7.50    --  111.00-111.00-180.00   50
 23  ω     45.00  70.00   1.00    7.50    --  111.00 -92.00 -90.00   25
 24  ω     74.00 109.00   1.00    7.50    --  111.00-111.00  60.00   35
 25  ω     81.00 114.00   1.00    7.50    --  111.00 -25.00 -90.00   33
 26  ω    100.00 157.00   1.00    7.50    --  111.00  12.00-150.00   57
 27  ω    111.00 137.00   1.00    7.50    --  111.00 178.00 -30.00   26
 28  ω     85.00 111.00   1.00    7.50    --  111.00 155.00  18.00   26
 29  ω    123.00 155.00   1.00    7.50    --  111.00 155.00  18.00   32
 30  ω     83.00 109.00   1.00    7.50    --  111.00-111.00 -30.00   26
 31  ω    104.00 153.00   1.00    7.50    --  111.00  25.00 -30.00   49
 32  ω     43.00  75.00   1.00    7.50    --  111.00 -25.00 -90.00   32
 33  ω     97.00 123.00   1.00    7.50    --  111.00 -64.00 -30.00   26
 34  ω     42.00 127.00   1.00    7.50    --  111.00 -38.00-180.00   85
 35  ω     76.00 102.00   1.00    7.50    --  111.00 -92.00  60.00   26
 36  ω    119.00 147.00   1.00    7.50    --  111.00 -12.00 -30.00   28
 37  ω     47.00 105.00   1.00    7.50    --  111.00 -12.00 -30.00   58
 38  ω     43.00 102.00   1.00    7.50    --  111.00 -50.00  30.00   59
 39  ω    103.00 128.00   1.00    7.50    --  111.00 -50.00 -30.00   25
 40  ω     50.00 128.00   1.00    7.50    --  111.00 -50.00  90.00   78
 41  ω    138.00 163.00   1.00    7.50    --  111.00  38.00-150.00   25
 42  ω     43.00  68.00   1.00    7.50    --  111.00 -77.00-150.00   25
 43  ω     90.00 129.00   1.00    7.50    --  111.00 -77.00-150.00   39
 44  ω     79.00 109.00   1.00    7.50    --  111.00-111.00 -60.00   30
 45  ω     43.00  89.00   1.00    7.50    --  111.00 -50.00 -30.00   46
 46  ω     75.00 109.00   1.00    7.50    --  111.00-111.00 120.00   34
 47  ω    106.00 143.00   1.00    7.50    --  111.00  50.00-150.00   37
 48  ω     86.00 112.00   1.00    7.50    --  111.00  25.00 150.00   26
 49  ω    132.00 178.00   1.00    7.50    --  111.00  25.00 150.00   46
 50  ω    110.00 135.00   1.00    7.50    --  111.00 -25.00   0.00   25
 51  ω     51.00  99.00   1.00    7.50    --  111.00 -25.00   0.00   48
 52  ω     66.00 109.00   1.00    7.50    --  111.00-111.00 -90.00   43
 53  ω     51.00  77.00   1.00    7.50    --  111.00 -92.00-120.00   26
 54  ω     66.00  91.00   1.00    7.50    --  111.00 -92.00 -60.00   25
 55  ω     45.00  80.00   1.00    7.50    --  111.00 -64.00 -30.00   35
 56  ω    112.00 137.00   1.00    7.50    --  111.00 111.00 -60.00   25
 57  ω    104.00 141.00   1.00    7.50    --  111.00  77.00  30.00   37
 58  ω     95.00 121.00   1.00    7.50    --  111.00 178.00 120.00   26
 59  ω     76.00 101.00   1.00    7.50    --  111.00 -50.00 120.00   25
 60  ω    103.00 177.00   1.00    7.50    --  111.00  64.00-180.00   74
 61  ω    126.00 151.00   1.00    7.50    --  111.00  25.00 -60.00   25
 62  ω     87.00 116.00   1.00    7.50    --  111.00 -77.00  60.00   29
 63  ω     58.00  85.00   1.00    7.50    --  111.00 -31.00  97.02   27
;
_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      -0.0752133000
_diffrn_orient_matrix_UB_12      -0.0033968000
_diffrn_orient_matrix_UB_13      -0.0122207000
_diffrn_orient_matrix_UB_21      0.0008488000
_diffrn_orient_matrix_UB_22      -0.0974415000
_diffrn_orient_matrix_UB_23      0.0169837000
_diffrn_orient_matrix_UB_31      -0.0090357000
_diffrn_orient_matrix_UB_32      0.0191828000
_diffrn_orient_matrix_UB_33      0.0841543000
_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                5530
_reflns_number_total             5650
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+3.1376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C7-H7 \\sim C0AA-H0AA
 with sigma of 0.02
 C7-C3 \\sim C0AA-C2AA
 with sigma of 0.02
 C7-C6 \\sim C0AA-C1AA
 with sigma of 0.02
 C4-H4 \\sim C3AA-H3AA
 with sigma of 0.02
 C4-C3 \\sim C3AA-C2AA
 with sigma of 0.02
 C4-C5 \\sim C3AA-C0
 with sigma of 0.02
 C3-H3 \\sim C2AA-H2AA
 with sigma of 0.02
 C6-H6 \\sim C1AA-H1AA
 with sigma of 0.02
 C6-C5 \\sim C1AA-C0
 with sigma of 0.02
 C5-H5 \\sim C0-H0
 with sigma of 0.02
 Fe1-C7 \\sim Fe1-C0AA
 with sigma of 0.04
 Fe1-H7 \\sim Fe1-H0AA
 with sigma of 0.04
 Fe1-C4 \\sim Fe1-C3AA
 with sigma of 0.04
 Fe1-H4 \\sim Fe1-H3AA
 with sigma of 0.04
 Fe1-C3 \\sim Fe1-C2AA
 with sigma of 0.04
 Fe1-H3 \\sim Fe1-H2AA
 with sigma of 0.04
 Fe1-C6 \\sim Fe1-C1AA
 with sigma of 0.04
 Fe1-H6 \\sim Fe1-H1AA
 with sigma of 0.04
 Fe1-C5 \\sim Fe1-C0
 with sigma of 0.04
 Fe1-H5 \\sim Fe1-H0
 with sigma of 0.04
 C7-C4 \\sim C0AA-C3AA
 with sigma of 0.04
 C7-H3 \\sim C0AA-H2AA
 with sigma of 0.04
 C7-H6 \\sim C0AA-H1AA
 with sigma of 0.04
 C7-C5 \\sim C0AA-C0
 with sigma of 0.04
 H7-C3 \\sim H0AA-C2AA
 with sigma of 0.04
 H7-C6 \\sim H0AA-C1AA
 with sigma of 0.04
 C4-H3 \\sim C3AA-H2AA
 with sigma of 0.04
 C4-C6 \\sim C3AA-C1AA
 with sigma of 0.04
 C4-H5 \\sim C3AA-H0
 with sigma of 0.04
 H4-C3 \\sim H3AA-C2AA
 with sigma of 0.04
 H4-C5 \\sim H3AA-C0
 with sigma of 0.04
 C3-C6 \\sim C2AA-C1AA
 with sigma of 0.04
 C3-C5 \\sim C2AA-C0
 with sigma of 0.04
 C6-H5 \\sim C1AA-H0
 with sigma of 0.04
 H6-C5 \\sim H1AA-C0
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H0)=Sof(C0)=Sof(H1AA)=Sof(C1AA)=Sof(C0AA)=Sof(H0AA)=Sof(C2AA)=Sof(H2AA)=
 Sof(C3AA)=Sof(H3AA)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(C6)=Sof(H6)=Sof(C5)=
 Sof(H5)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C17(H17), C35(H35), C19(H19), C29(H29), C22(H22), C25(H25),
 C13(H13), C14(H14), C21(H21), C31(H31), C27(H27), C28(H28), C20(H20), C16(H16),
  C15(H15), C34(H34), C26(H26), C32(H32), C7(H7), C33(H33), C4(H4), C3(H3),
 C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_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 0.69842(2) 0.24745(2) 0.64454(2) 0.02209(5) Uani 1 1 d . . . . .
Fe1 Fe 0.62393(2) 0.22070(2) 0.74693(2) 0.02294(6) Uani 1 1 d D . . . .
O2 O 0.55106(5) 0.37013(7) 0.69216(6) 0.0421(2) Uani 1 1 d . . . . .
O1 O 0.54491(5) 0.09700(7) 0.66143(6) 0.0418(2) Uani 1 1 d . . . . .
C18 C 0.68126(6) 0.50961(8) 0.58489(7) 0.0243(2) Uani 1 1 d . . . . .
C8 C 0.71234(6) 0.37102(8) 0.65219(7) 0.0226(2) Uani 1 1 d . . . . .
C11 C 0.64356(6) 0.27360(8) 0.55712(7) 0.0232(2) Uani 1 1 d . . . . .
C9 C 0.68140(6) 0.41408(8) 0.59484(7) 0.0228(2) Uani 1 1 d . . . . .
C10 C 0.64531(6) 0.35908(8) 0.53992(6) 0.0228(2) Uani 1 1 d . . . . .
C12 C 0.75413(6) 0.40575(8) 0.71420(7) 0.0251(2) Uani 1 1 d . . . . .
C30 C 0.60784(6) 0.20550(8) 0.51527(7) 0.0258(2) Uani 1 1 d . . . . .
C24 C 0.61771(6) 0.39408(8) 0.46763(7) 0.0249(2) Uani 1 1 d . . . . .
C23 C 0.72003(6) 0.54966(9) 0.53166(7) 0.0286(3) Uani 1 1 d . . . . .
H23 H 0.750668 0.517467 0.505688 0.034 Uiso 1 1 calc R U . . .
C17 C 0.81877(7) 0.37678(10) 0.72437(8) 0.0354(3) Uani 1 1 d . . . . .
H17 H 0.836632 0.339495 0.689341 0.043 Uiso 1 1 calc R U . . .
C35 C 0.63883(7) 0.12793(9) 0.49792(8) 0.0349(3) Uani 1 1 d . . . . .
H35 H 0.682799 0.119820 0.511722 0.042 Uiso 1 1 calc R U . . .
C19 C 0.63670(7) 0.55996(9) 0.62384(7) 0.0312(3) Uani 1 1 d . . . . .
H19 H 0.611121 0.534588 0.660424 0.037 Uiso 1 1 calc R U . . .
C29 C 0.63374(7) 0.35388(10) 0.40038(7) 0.0321(3) Uani 1 1 d . . . . .
H29 H 0.661623 0.306351 0.401407 0.038 Uiso 1 1 calc R U . . .
C1 C 0.57740(6) 0.14638(9) 0.69263(7) 0.0297(3) Uani 1 1 d . . . . .
C22 C 0.71336(7) 0.63737(9) 0.51696(8) 0.0359(3) Uani 1 1 d . . . . .
H22 H 0.739623 0.663378 0.481366 0.043 Uiso 1 1 calc R U . . .
C25 C 0.57604(7) 0.46545(9) 0.46434(8) 0.0329(3) Uani 1 1 d . . . . .
H25 H 0.564744 0.493238 0.508564 0.040 Uiso 1 1 calc R U . . .
C2 C 0.57979(6) 0.31115(9) 0.71353(7) 0.0299(3) Uani 1 1 d . . . . .
C13 C 0.72928(7) 0.46223(9) 0.76737(7) 0.0315(3) Uani 1 1 d . . . . .
H13 H 0.686507 0.482752 0.761371 0.038 Uiso 1 1 calc R U . . .
C14 C 0.76741(8) 0.48846(10) 0.82931(8) 0.0402(3) Uani 1 1 d . . . . .
H14 H 0.750020 0.526283 0.864230 0.048 Uiso 1 1 calc R U . . .
C21 C 0.66803(8) 0.68601(9) 0.55483(9) 0.0383(3) Uani 1 1 d . . . . .
H21 H 0.663146 0.744387 0.544086 0.046 Uiso 1 1 calc R U . . .
C31 C 0.54169(7) 0.21595(9) 0.49386(8) 0.0336(3) Uani 1 1 d . . . . .
H31 H 0.520236 0.267245 0.504740 0.040 Uiso 1 1 calc R U . . .
C27 C 0.56727(7) 0.45493(13) 0.32966(9) 0.0485(4) Uani 1 1 d . . . . .
H27 H 0.550444 0.475089 0.283791 0.058 Uiso 1 1 calc R U . . .
C28 C 0.60867(8) 0.38383(13) 0.33193(8) 0.0445(4) Uani 1 1 d . . . . .
H28 H 0.619624 0.356216 0.287502 0.053 Uiso 1 1 calc R U . . .
C20 C 0.62988(8) 0.64771(9) 0.60882(9) 0.0381(3) Uani 1 1 d . . . . .
H20 H 0.599749 0.680455 0.635046 0.046 Uiso 1 1 calc R U . . .
C16 C 0.85671(8) 0.40327(12) 0.78651(9) 0.0460(4) Uani 1 1 d . . . . .
H16 H 0.899696 0.383573 0.792602 0.055 Uiso 1 1 calc R U . . .
C15 C 0.83097(9) 0.45855(11) 0.83915(8) 0.0436(4) Uani 1 1 d . . . . .
H15 H 0.856269 0.475500 0.880904 0.052 Uiso 1 1 calc R U . . .
C34 C 0.60459(9) 0.06259(10) 0.46017(9) 0.0461(4) Uani 1 1 d . . . . .
H34 H 0.625770 0.011262 0.448758 0.055 Uiso 1 1 calc R U . . .
C26 C 0.55123(7) 0.49545(11) 0.39562(9) 0.0438(4) Uani 1 1 d . . . . .
H26 H 0.523609 0.543239 0.394194 0.053 Uiso 1 1 calc R U . . .
C32 C 0.50780(8) 0.15040(11) 0.45651(9) 0.0451(4) Uani 1 1 d . . . . .
H32 H 0.463769 0.158000 0.442759 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7033(4) 0.2343(5) 0.8232(6) 0.0343(19) Uani 0.664(12) 1 d D U P A 1
H7 H 0.744397 0.256755 0.812519 0.041 Uiso 0.664(12) 1 calc DR U P A 1
C33 C 0.53903(9) 0.07390(11) 0.43958(10) 0.0487(4) Uani 1 1 d . . . . .
H33 H 0.516123 0.030202 0.414481 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6190(3) 0.1409(4) 0.8402(3) 0.0393(15) Uani 0.664(12) 1 d D U P A 1
H4 H 0.594602 0.090270 0.842534 0.047 Uiso 0.664(12) 1 calc DR U P A 1
C3 C 0.6842(3) 0.1467(3) 0.81683(19) 0.0376(12) Uani 0.664(12) 1 d D U P A 1
H3 H 0.710107 0.101452 0.800213 0.045 Uiso 0.664(12) 1 calc DR U P A 1
C6 C 0.6489(4) 0.2814(3) 0.8486(3) 0.0373(10) Uani 0.664(12) 1 d D U P A 1
H6 H 0.647731 0.340598 0.856719 0.045 Uiso 0.664(12) 1 calc DR U P A 1
C5 C 0.5963(2) 0.2229(5) 0.85958(19) 0.0399(10) Uani 0.664(12) 1 d D U P A 1
H5 H 0.554632 0.236577 0.876435 0.048 Uiso 0.664(12) 1 calc DR U P A 1
H0 H 0.607(2) 0.302(2) 0.881(3) 0.09(3) Uiso 0.336(12) 1 d D . P A 2
C0 C 0.6298(7) 0.2546(8) 0.8618(5) 0.048(4) Uani 0.336(12) 1 d D . P A 2
H1AA H 0.7226(18) 0.303(2) 0.828(3) 0.07(2) Uiso 0.336(12) 1 d D . P A 2
C1AA C 0.6929(8) 0.2574(11) 0.8323(13) 0.045(5) Uani 0.336(12) 1 d D . P A 2
C0AA C 0.7097(4) 0.1734(10) 0.8099(5) 0.042(2) Uani 0.336(12) 1 d D . P A 2
H0AA H 0.7484(13) 0.159(3) 0.786(2) 0.059(18) Uiso 0.336(12) 1 d D . P A 2
C2AA C 0.6560(8) 0.1205(5) 0.8231(5) 0.039(3) Uani 0.336(12) 1 d D . P A 2
H2AA H 0.651(2) 0.0633(13) 0.809(3) 0.08(2) Uiso 0.336(12) 1 d D . P A 2
C3AA C 0.6062(5) 0.1705(10) 0.8553(6) 0.043(4) Uani 0.336(12) 1 d D . P A 2
H3AA H 0.5645(13) 0.151(3) 0.867(2) 0.050(16) Uiso 0.336(12) 1 d D . P A 2


_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 Fe1 2.4319(2) . ?
As1 C8 1.9415(12) . ?
As1 C11 1.9326(12) . ?
Fe1 C1 1.7633(14) . ?
Fe1 C2 1.7606(14) . ?
Fe1 C7 2.092(9) . ?
Fe1 C4 2.073(5) . ?
Fe1 C3 2.070(3) . ?
Fe1 C6 2.088(5) . ?
Fe1 C5 2.092(3) . ?
Fe1 C0 2.107(8) . ?
Fe1 C1AA 2.12(2) . ?
Fe1 C0AA 2.177(8) . ?
Fe1 C2AA 2.150(8) . ?
Fe1 C3AA 2.115(10) . ?
O2 C2 1.1450(17) . ?
O1 C1 1.1455(17) . ?
C18 C9 1.4920(16) . ?
C18 C23 1.3926(17) . ?
C18 C19 1.3932(18) . ?
C8 C9 1.3594(17) . ?
C8 C12 1.4765(16) . ?
C11 C10 1.3612(17) . ?
C11 C30 1.4729(17) . ?
C9 C10 1.4774(16) . ?
C10 C24 1.4909(16) . ?
C12 C17 1.3969(19) . ?
C12 C13 1.3924(18) . ?
C30 C35 1.3963(19) . ?
C30 C31 1.3985(19) . ?
C24 C29 1.3935(18) . ?
C24 C25 1.3945(19) . ?
C23 H23 0.9300 . ?
C23 C22 1.3911(19) . ?
C17 H17 0.9300 . ?
C17 C16 1.393(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.392(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.3931(19) . ?
C29 H29 0.9300 . ?
C29 C28 1.387(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.3913(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.383(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(3) . ?
C27 C26 1.376(3) . ?
C28 H28 0.9300 . ?
C20 H20 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.381(3) . ?
C15 H15 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.385(3) . ?
C26 H26 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.383(3) . ?
C7 H7 0.9300 . ?
C7 C3 1.417(8) . ?
C7 C6 1.408(8) . ?
C33 H33 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.403(6) . ?
C4 C5 1.399(6) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.421(5) . ?
C5 H5 0.9300 . ?
C0 H0 0.935(18) . ?
C0 C1AA 1.399(15) . ?
C0 C3AA 1.394(12) . ?
C1AA H1AA 0.932(18) . ?
C1AA C0AA 1.406(14) . ?
C0AA H0AA 0.929(18) . ?
C0AA C2AA 1.392(9) . ?
C2AA H2AA 0.927(18) . ?
C2AA C3AA 1.407(11) . ?
C3AA H3AA 0.929(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 As1 Fe1 102.04(3) . . ?
C11 As1 Fe1 106.19(4) . . ?
C11 As1 C8 85.95(5) . . ?
C1 Fe1 C7 144.6(2) . . ?
C1 Fe1 C4 90.63(16) . . ?
C1 Fe1 C3 105.52(18) . . ?
C1 Fe1 C6 152.09(17) . . ?
C1 Fe1 C5 112.37(17) . . ?
C1 Fe1 C0 135.2(5) . . ?
C1 Fe1 C1AA 154.7(5) . . ?
C1 Fe1 C0AA 118.3(4) . . ?
C1 Fe1 C2AA 91.3(2) . . ?
C1 Fe1 C3AA 99.0(3) . . ?
C2 Fe1 C1 94.25(6) . . ?
C2 Fe1 C7 121.1(2) . . ?
C2 Fe1 C4 135.3(2) . . ?
C2 Fe1 C3 158.95(13) . . ?
C2 Fe1 C6 92.49(18) . . ?
C2 Fe1 C5 99.34(19) . . ?
C2 Fe1 C0 98.3(3) . . ?
C2 Fe1 C1AA 110.5(5) . . ?
C2 Fe1 C0AA 146.8(4) . . ?
C2 Fe1 C2AA 158.7(4) . . ?
C2 Fe1 C3AA 120.2(4) . . ?
C7 Fe1 C5 66.4(3) . . ?
C4 Fe1 C7 66.1(3) . . ?
C4 Fe1 C6 66.01(19) . . ?
C4 Fe1 C5 39.26(16) . . ?
C3 Fe1 C7 39.8(2) . . ?
C3 Fe1 C4 39.58(18) . . ?
C3 Fe1 C6 66.6(2) . . ?
C3 Fe1 C5 66.72(16) . . ?
C6 Fe1 C7 39.4(2) . . ?
C6 Fe1 C5 39.73(15) . . ?
C0 Fe1 C1AA 38.7(4) . . ?
C0 Fe1 C0AA 64.0(4) . . ?
C0 Fe1 C2AA 64.0(3) . . ?
C0 Fe1 C3AA 38.6(3) . . ?
C1AA Fe1 C0AA 38.2(4) . . ?
C1AA Fe1 C2AA 63.8(5) . . ?
C2AA Fe1 C0AA 37.5(3) . . ?
C3AA Fe1 C1AA 64.7(6) . . ?
C3AA Fe1 C0AA 64.0(3) . . ?
C3AA Fe1 C2AA 38.5(3) . . ?
C23 C18 C9 121.59(11) . . ?
C23 C18 C19 118.28(12) . . ?
C19 C18 C9 119.80(11) . . ?
C9 C8 As1 111.62(9) . . ?
C9 C8 C12 128.84(11) . . ?
C12 C8 As1 119.51(9) . . ?
C10 C11 As1 111.53(9) . . ?
C10 C11 C30 126.89(11) . . ?
C30 C11 As1 121.53(9) . . ?
C8 C9 C18 125.18(11) . . ?
C8 C9 C10 115.11(11) . . ?
C10 C9 C18 119.71(10) . . ?
C11 C10 C9 115.43(11) . . ?
C11 C10 C24 122.45(11) . . ?
C9 C10 C24 121.93(11) . . ?
C17 C12 C8 120.11(12) . . ?
C13 C12 C8 121.57(12) . . ?
C13 C12 C17 118.11(12) . . ?
C35 C30 C11 120.62(12) . . ?
C35 C30 C31 118.46(12) . . ?
C31 C30 C11 120.90(12) . . ?
C29 C24 C10 118.98(11) . . ?
C29 C24 C25 118.30(12) . . ?
C25 C24 C10 122.72(11) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.62(13) . . ?
C22 C23 H23 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.57(14) . . ?
C16 C17 H17 119.7 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.67(14) . . ?
C34 C35 H35 119.7 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.02(13) . . ?
C20 C19 H19 119.5 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.87(14) . . ?
C28 C29 H29 119.6 . . ?
O1 C1 Fe1 175.57(13) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.43(13) . . ?
C21 C22 H22 119.8 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.65(14) . . ?
C26 C25 H25 119.7 . . ?
O2 C2 Fe1 179.66(13) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.04(13) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.25(14) . . ?
C15 C14 H14 119.9 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.79(13) . . ?
C20 C21 H21 120.1 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.54(14) . . ?
C32 C31 H31 119.7 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.65(13) . . ?
C29 C28 C27 120.09(15) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.84(14) . . ?
C21 C20 H20 120.1 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.51(15) . . ?
C15 C16 H16 119.7 . . ?
C14 C15 C16 119.49(13) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.13(15) . . ?
C33 C34 H34 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.43(15) . . ?
C27 C26 H26 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.47(15) . . ?
C33 C32 H32 119.8 . . ?
Fe1 C7 H7 126.1 . . ?
C3 C7 Fe1 69.3(4) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Fe1 70.2(4) . . ?
C6 C7 H7 126.0 . . ?
C6 C7 C3 107.9(6) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.72(14) . . ?
C32 C33 H33 120.1 . . ?
Fe1 C4 H4 125.1 . . ?
C3 C4 Fe1 70.1(2) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 Fe1 71.1(3) . . ?
C5 C4 H4 125.2 . . ?
C5 C4 C3 109.6(5) . . ?
Fe1 C3 H3 124.0 . . ?
C7 C3 Fe1 70.9(4) . . ?
C7 C3 H3 126.4 . . ?
C4 C3 Fe1 70.3(2) . . ?
C4 C3 C7 107.3(4) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C6 H6 125.0 . . ?
C7 C6 Fe1 70.5(5) . . ?
C7 C6 H6 125.9 . . ?
C7 C6 C5 108.3(6) . . ?
C5 C6 Fe1 70.3(2) . . ?
C5 C6 H6 125.9 . . ?
Fe1 C5 H5 125.5 . . ?
C4 C5 Fe1 69.6(3) . . ?
C4 C5 C6 107.0(5) . . ?
C4 C5 H5 126.5 . . ?
C6 C5 Fe1 70.0(3) . . ?
C6 C5 H5 126.5 . . ?
Fe1 C0 H0 122(3) . . ?
C1AA C0 Fe1 71.1(9) . . ?
C1AA C0 H0 125(3) . . ?
C3AA C0 Fe1 71.0(5) . . ?
C3AA C0 H0 126(3) . . ?
C3AA C0 C1AA 108.4(10) . . ?
Fe1 C1AA H1AA 124(3) . . ?
C0 C1AA Fe1 70.3(8) . . ?
C0 C1AA H1AA 131(3) . . ?
C0 C1AA C0AA 108.1(13) . . ?
C0AA C1AA Fe1 73.2(9) . . ?
C0AA C1AA H1AA 121(3) . . ?
Fe1 C0AA H0AA 122(3) . . ?
C1AA C0AA Fe1 68.6(10) . . ?
C1AA C0AA H0AA 125(3) . . ?
C2AA C0AA Fe1 70.2(5) . . ?
C2AA C0AA C1AA 107.4(12) . . ?
C2AA C0AA H0AA 128(3) . . ?
Fe1 C2AA H2AA 120(3) . . ?
C0AA C2AA Fe1 72.3(5) . . ?
C0AA C2AA H2AA 127(3) . . ?
C0AA C2AA C3AA 108.7(10) . . ?
C3AA C2AA Fe1 69.4(6) . . ?
C3AA C2AA H2AA 124(3) . . ?
Fe1 C3AA H3AA 120(3) . . ?
C0 C3AA Fe1 70.4(5) . . ?
C0 C3AA C2AA 107.4(8) . . ?
C0 C3AA H3AA 127(3) . . ?
C2AA C3AA Fe1 72.1(5) . . ?
C2AA C3AA H3AA 125(3) . . ?

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 C8 C9 C18 178.85(9) . . . . ?
As1 C8 C9 C10 -0.60(13) . . . . ?
As1 C8 C12 C17 56.05(15) . . . . ?
As1 C8 C12 C13 -118.67(12) . . . . ?
As1 C11 C10 C9 -6.58(13) . . . . ?
As1 C11 C10 C24 168.44(9) . . . . ?
As1 C11 C30 C35 -44.33(16) . . . . ?
As1 C11 C30 C31 133.84(11) . . . . ?
Fe1 C7 C3 C4 -61.3(3) . . . . ?
Fe1 C7 C6 C5 60.4(4) . . . . ?
Fe1 C4 C3 C7 61.7(5) . . . . ?
Fe1 C4 C5 C6 -60.3(3) . . . . ?
Fe1 C6 C5 C4 60.1(3) . . . . ?
Fe1 C0 C1AA C0AA -63.9(13) . . . . ?
Fe1 C0 C3AA C2AA 63.0(7) . . . . ?
Fe1 C1AA C0AA C2AA -59.7(9) . . . . ?
Fe1 C0AA C2AA C3AA -60.1(7) . . . . ?
Fe1 C2AA C3AA C0 -61.9(7) . . . . ?
C18 C9 C10 C11 -174.60(11) . . . . ?
C18 C9 C10 C24 10.34(17) . . . . ?
C18 C23 C22 C21 -0.2(2) . . . . ?
C18 C19 C20 C21 -0.4(2) . . . . ?
C8 C9 C10 C11 4.88(15) . . . . ?
C8 C9 C10 C24 -170.18(11) . . . . ?
C8 C12 C17 C16 -174.24(14) . . . . ?
C8 C12 C13 C14 174.17(12) . . . . ?
C11 C10 C24 C29 -47.87(17) . . . . ?
C11 C10 C24 C25 131.81(14) . . . . ?
C11 C30 C35 C34 178.23(13) . . . . ?
C11 C30 C31 C32 -177.97(13) . . . . ?
C9 C18 C23 C22 172.21(12) . . . . ?
C9 C18 C19 C20 -172.05(13) . . . . ?
C9 C8 C12 C17 -121.98(15) . . . . ?
C9 C8 C12 C13 63.30(18) . . . . ?
C9 C10 C24 C29 126.84(13) . . . . ?
C9 C10 C24 C25 -53.49(17) . . . . ?
C10 C11 C30 C35 133.01(14) . . . . ?
C10 C11 C30 C31 -48.82(19) . . . . ?
C10 C24 C29 C28 179.40(13) . . . . ?
C10 C24 C25 C26 -179.64(13) . . . . ?
C12 C8 C9 C18 -3.0(2) . . . . ?
C12 C8 C9 C10 177.56(11) . . . . ?
C12 C17 C16 C15 0.1(2) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C30 C11 C10 C9 175.86(11) . . . . ?
C30 C11 C10 C24 -9.12(19) . . . . ?
C30 C35 C34 C33 -0.2(2) . . . . ?
C30 C31 C32 C33 -0.3(2) . . . . ?
C24 C29 C28 C27 0.3(2) . . . . ?
C24 C25 C26 C27 0.2(2) . . . . ?
C23 C18 C9 C8 103.87(15) . . . . ?
C23 C18 C9 C10 -76.71(15) . . . . ?
C23 C18 C19 C20 1.5(2) . . . . ?
C23 C22 C21 C20 1.3(2) . . . . ?
C17 C12 C13 C14 -0.7(2) . . . . ?
C17 C16 C15 C14 -0.8(3) . . . . ?
C35 C30 C31 C32 0.2(2) . . . . ?
C35 C34 C33 C32 0.2(3) . . . . ?
C19 C18 C9 C8 -82.83(16) . . . . ?
C19 C18 C9 C10 96.59(14) . . . . ?
C19 C18 C23 C22 -1.19(19) . . . . ?
C29 C24 C25 C26 0.0(2) . . . . ?
C22 C21 C20 C19 -1.0(2) . . . . ?
C25 C24 C29 C28 -0.3(2) . . . . ?
C13 C12 C17 C16 0.7(2) . . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C31 C30 C35 C34 0.0(2) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C28 C27 C26 C25 -0.2(2) . . . . ?
C26 C27 C28 C29 0.0(2) . . . . ?
C7 C6 C5 Fe1 -60.5(6) . . . . ?
C7 C6 C5 C4 -0.4(7) . . . . ?
C3 C7 C6 Fe1 -59.2(6) . . . . ?
C3 C7 C6 C5 1.2(9) . . . . ?
C3 C4 C5 Fe1 59.8(3) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C6 C7 C3 Fe1 59.8(6) . . . . ?
C6 C7 C3 C4 -1.5(9) . . . . ?
C5 C4 C3 Fe1 -60.4(3) . . . . ?
C5 C4 C3 C7 1.2(7) . . . . ?
C0 C1AA C0AA Fe1 62.0(12) . . . . ?
C0 C1AA C0AA C2AA 2.3(19) . . . . ?
C1AA C0 C3AA Fe1 -61.6(11) . . . . ?
C1AA C0 C3AA C2AA 1.4(15) . . . . ?
C1AA C0AA C2AA Fe1 58.7(12) . . . . ?
C1AA C0AA C2AA C3AA -1.4(15) . . . . ?
C0AA C2AA C3AA Fe1 61.9(6) . . . . ?
C0AA C2AA C3AA C0 0.0(11) . . . . ?
C3AA C0 C1AA Fe1 61.6(9) . . . . ?
C3AA C0 C1AA C0AA -2.3(19) . . . . ?


_ins_header                      
;
TITL RMK_204_A_scale in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  20.341822  15.508740  17.765110  90.0000  91.4302  90.0000
ZERR    8.00   0.000126   0.000095   0.000094   0.0000   0.0005   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H O Fe As
UNIT 280.00 200.00 16.00 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 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.841
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/n-hexane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_158_b_2_scale
_database_code_depnum_ccdc_archive 'CCDC 2145356'
loop_
_audit_author_name
_audit_author_address
'Ryan M. Kirk'
;The Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-06-19 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         'C36 H25 As Mo O3, C6 H6'
_chemical_formula_sum            'C42 H31 As Mo O3'
_chemical_formula_weight         754.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H30As1Mo1O3
_chemical_oxdiff_usercomment     'benzene/hexane at -20'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.87950(10)
_cell_length_b                   15.39100(10)
_cell_length_c                   23.5717(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6849.33(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23102
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5580
_cell_measurement_theta_min      4.4140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.508
_exptl_absorpt_correction_T_max  0.66605
_exptl_absorpt_correction_T_min  0.64271
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -8 -6 0.0404
-4 9 6 0.0313
10 5 -5 0.0617
-10 -5 5 0.0783
0 -3 15 0.0349
1 2 -15 0.0206

_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.062
_exptl_crystal_size_rad          0.053
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.2807 -8.3920 -6.3309 -0.0952 -0.4077 -0.9081
-3.6033 8.7024 5.9951 0.1092 0.4660 0.8780
10.1250 4.5648 -5.0497 0.2080 0.8657 -0.4553
-9.9076 -5.0098 4.7206 -0.2132 -0.8878 0.4079
0.4209 -2.5739 14.7856 0.8065 -0.4940 0.3248
0.6339 1.7075 -15.0665 -0.7671 0.4678 -0.4390

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45669
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.893
_diffrn_reflns_theta_min         3.750
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -11.00   1.00    5.00    --  -36.95  57.00-180.00   33
  2  ω    -34.00  -6.00   1.00    5.00    --  -36.95 125.00-150.00   28
  3  ω     29.00  90.00   1.00    5.00    --   36.95-125.00 120.00   61
  4  ω    -24.00  49.00   1.00    5.00    --   36.95 -38.00   0.00   73
  5  ω     28.00  90.00   1.00    5.00    --   36.95-125.00 -60.00   62
  6  ω     45.00  74.00   1.00    5.00    --   36.95-125.00  60.00   29
  7  ω     14.00  58.00   1.00    5.00    --   36.95 -99.00 -60.00   44
  8  ω      8.00  76.00   1.00    5.00    --   36.95 -99.00 -30.00   68
  9  ω     41.00  66.00   1.00    5.00    --   36.95 -99.00  60.00   25
 10  ω     54.00  92.00   1.00   30.00    --  111.00 -92.00 -60.00   38
 11  ω    139.00 178.00   1.00   30.00    --  111.00  76.00 -24.00   39
 12  ω     44.00 108.00   1.00   30.00    --  111.00 -38.00 -60.00   64
 13  ω     78.00 103.00   1.00   30.00    --  111.00-111.00  90.00   25
 14  ω    122.00 147.00   1.00   30.00    --  111.00  64.00  60.00   25
 15  ω     79.00 105.00   1.00   30.00    --  111.00 -92.00-180.00   26
 16  ω     64.00 107.00   1.00   30.00    --  111.00-111.00 -60.00   43
 17  ω    142.00 172.00   1.00   30.00    --  111.00  64.00-180.00   30
 18  ω     95.00 121.00   1.00   30.00    --  111.00  64.00-180.00   26
 19  ω     45.00  98.00   1.00   30.00    --  111.00 -92.00  90.00   53
 20  ω     43.00 101.00   1.00   30.00    --  111.00 -92.00-150.00   58
 21  ω     56.00 108.00   1.00   30.00    --  111.00-111.00  30.00   52
 22  ω    106.00 155.00   1.00   30.00    --  111.00  77.00  30.00   49
 23  ω     64.00  96.00   1.00   30.00    --  111.00 -92.00  30.00   32
 24  ω     68.00  94.00   1.00   30.00    --  111.00 -92.00 150.00   26
 25  ω    104.00 135.00   1.00   30.00    --  111.00 111.00   0.00   31
 26  ω     68.00 129.00   1.00   30.00    --  111.00 -38.00-180.00   61
 27  ω    130.00 159.00   1.00   30.00    --  111.00  77.00-120.00   29
 28  ω     44.00 107.00   1.00   30.00    --  111.00 -50.00  90.00   63
 29  ω    104.00 153.00   1.00   30.00    --  111.00 111.00 120.00   49
 30  ω    106.00 131.00   1.00   30.00    --  111.00 111.00  90.00   25
 31  ω     50.00  75.00   1.00   30.00    --  111.00-111.00  60.00   25
 32  ω     60.00 101.00   1.00   30.00    --  111.00 -64.00 -90.00   41
 33  ω     90.00 116.00   1.00   30.00    --  111.00 -64.00  30.00   26
 34  ω     70.00  95.00   1.00   30.00    --  111.00 -92.00 -30.00   25
 35  ω     73.00  98.00   1.00   30.00    --  111.00 -92.00 120.00   25
 36  ω    150.00 167.00   1.00   30.00    --  111.00  77.00  60.00   17
;
_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      0.0483788000
_diffrn_orient_matrix_UB_12      -0.0036127000
_diffrn_orient_matrix_UB_13      0.0525395000
_diffrn_orient_matrix_UB_21      0.0380449000
_diffrn_orient_matrix_UB_22      0.0830967000
_diffrn_orient_matrix_UB_23      -0.0200297000
_diffrn_orient_matrix_UB_31      -0.0535769000
_diffrn_orient_matrix_UB_32      0.0558299000
_diffrn_orient_matrix_UB_33      0.0332137000
_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                6265
_reflns_number_total             6909
_reflns_odcompleteness_completeness 98.48
_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 1.171.40.79a (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         0.598
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+4.3693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0746
_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:
 C14(H14), C26(H26), C32(H32), C36(H36), C30(H30), C29(H29), C15(H15),
 C33(H33), C4(H4), C18(H18), C35(H35), C34(H34), C20(H20), C28(H28), C24(H24),
 C16(H16), C5(H5), C27(H27), C39(H39), C8(H8), C17(H17), C38(H38), C6(H6),
 C40(H40), C42(H42), C37(H37), C7(H7), C22(H22), C41(H41), C21(H21), C23(H23)
;
_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 0.30603(2) 0.29006(2) 0.49203(2) 0.02827(6) Uani 1 1 d . . . . .
As1 As 0.42147(2) 0.30551(2) 0.56026(2) 0.02631(7) Uani 1 1 d . . . . .
O3 O 0.24382(8) 0.31022(10) 0.61482(6) 0.0354(3) Uani 1 1 d . . . . .
O1 O 0.36355(11) 0.47391(11) 0.45791(7) 0.0480(4) Uani 1 1 d . . . . .
O2 O 0.16619(11) 0.39464(15) 0.47143(8) 0.0618(5) Uani 1 1 d . . . . .
C11 C 0.38870(10) 0.35055(12) 0.66930(8) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.39924(10) 0.38976(13) 0.61830(8) 0.0266(4) Uani 1 1 d . . . . .
C10 C 0.39392(9) 0.25501(12) 0.66908(8) 0.0257(4) Uani 1 1 d . . . . .
C19 C 0.39390(11) 0.20487(12) 0.72331(8) 0.0282(4) Uani 1 1 d . . . . .
C13 C 0.42210(10) 0.12478(13) 0.60752(8) 0.0284(4) Uani 1 1 d . . . . .
C25 C 0.37580(11) 0.39761(12) 0.72334(8) 0.0275(4) Uani 1 1 d . . . . .
C31 C 0.39513(10) 0.48334(12) 0.60582(8) 0.0277(4) Uani 1 1 d . . . . .
C9 C 0.40753(10) 0.21743(12) 0.61798(8) 0.0267(4) Uani 1 1 d . . . . .
C3 C 0.26869(11) 0.30355(13) 0.57083(9) 0.0300(4) Uani 1 1 d . . . . .
C14 C 0.48426(11) 0.09953(13) 0.57983(8) 0.0326(4) Uani 1 1 d . . . . .
H14 H 0.516003 0.141761 0.567581 0.039 Uiso 1 1 calc R U . . .
C26 C 0.42728(11) 0.45242(14) 0.74616(9) 0.0355(4) Uani 1 1 d . . . . .
H26 H 0.469366 0.461473 0.726528 0.043 Uiso 1 1 calc R U . . .
C32 C 0.44664(11) 0.52421(14) 0.57288(9) 0.0332(4) Uani 1 1 d . . . . .
H32 H 0.484662 0.492081 0.559130 0.040 Uiso 1 1 calc R U . . .
C1 C 0.34377(12) 0.40722(14) 0.47233(8) 0.0351(4) Uani 1 1 d . . . . .
C36 C 0.33865(11) 0.53338(14) 0.62572(9) 0.0366(4) Uani 1 1 d . . . . .
H36 H 0.303521 0.507325 0.647531 0.044 Uiso 1 1 calc R U . . .
C30 C 0.31231(11) 0.38748(14) 0.75249(9) 0.0346(4) Uani 1 1 d . . . . .
H30 H 0.277043 0.352065 0.737520 0.042 Uiso 1 1 calc R U . . .
C29 C 0.30106(13) 0.42982(15) 0.80383(10) 0.0408(5) Uani 1 1 d . . . . .
H29 H 0.258165 0.423226 0.822740 0.049 Uiso 1 1 calc R U . . .
C15 C 0.49942(13) 0.01240(15) 0.57031(10) 0.0423(5) Uani 1 1 d . . . . .
H15 H 0.541234 -0.003209 0.552107 0.051 Uiso 1 1 calc R U . . .
C33 C 0.44200(13) 0.61227(15) 0.56028(10) 0.0405(5) Uani 1 1 d . . . . .
H33 H 0.476794 0.638590 0.538267 0.049 Uiso 1 1 calc R U . . .
C4 C 0.36132(14) 0.21454(15) 0.41726(10) 0.0429(5) Uani 1 1 d . . . . .
H4 H 0.396793 0.239960 0.395488 0.052 Uiso 1 1 calc R U . . .
C18 C 0.37529(12) 0.05979(14) 0.62468(9) 0.0371(4) Uani 1 1 d . . . . .
H18 H 0.333385 0.074830 0.642942 0.044 Uiso 1 1 calc R U . . .
C35 C 0.33413(13) 0.62134(15) 0.61344(11) 0.0450(5) Uani 1 1 d . . . . .
H35 H 0.296446 0.653875 0.627379 0.054 Uiso 1 1 calc R U . . .
C34 C 0.38564(14) 0.66086(15) 0.58046(11) 0.0439(5) Uani 1 1 d . . . . .
H34 H 0.382380 0.719711 0.571911 0.053 Uiso 1 1 calc R U . . .
C20 C 0.45747(13) 0.19314(17) 0.75163(10) 0.0428(5) Uani 1 1 d . . . . .
H20 H 0.498468 0.218471 0.737332 0.051 Uiso 1 1 calc R U . . .
C28 C 0.35316(15) 0.48135(15) 0.82666(9) 0.0445(5) Uani 1 1 d . . . . .
H28 H 0.346046 0.508135 0.861560 0.053 Uiso 1 1 calc R U . . .
C24 C 0.33307(13) 0.16774(17) 0.74574(11) 0.0449(5) Uani 1 1 d . . . . .
H24 H 0.289804 0.175449 0.727563 0.054 Uiso 1 1 calc R U . . .
C16 C 0.45264(15) -0.05099(15) 0.58778(11) 0.0467(6) Uani 1 1 d . . . . .
H16 H 0.462752 -0.109332 0.581458 0.056 Uiso 1 1 calc R U . . .
C5 C 0.28765(15) 0.21890(16) 0.40674(10) 0.0443(6) Uani 1 1 d . . . . .
H5 H 0.265975 0.248188 0.376911 0.053 Uiso 1 1 calc R U . . .
C27 C 0.41646(14) 0.49351(17) 0.79769(10) 0.0452(5) Uani 1 1 d . . . . .
H27 H 0.451454 0.529129 0.812854 0.054 Uiso 1 1 calc R U . . .
C39 C 0.64249(14) 0.21601(18) 0.72301(14) 0.0523(6) Uani 1 1 d . . . . .
H39 H 0.659197 0.165350 0.739840 0.063 Uiso 1 1 calc R U . . .
C8 C 0.37117(14) 0.16448(15) 0.46689(10) 0.0441(6) Uani 1 1 d . . . . .
H8 H 0.414572 0.151631 0.483560 0.053 Uiso 1 1 calc R U . . .
C2 C 0.21714(13) 0.35709(16) 0.47897(10) 0.0422(5) Uani 1 1 d . . . . .
C17 C 0.39060(15) -0.02716(15) 0.61478(11) 0.0467(6) Uani 1 1 d . . . . .
H17 H 0.358819 -0.069755 0.626411 0.056 Uiso 1 1 calc R U . . .
C38 C 0.62396(14) 0.21647(18) 0.66628(13) 0.0501(6) Uani 1 1 d . . . . .
H38 H 0.628187 0.165956 0.644900 0.060 Uiso 1 1 calc R U . . .
C6 C 0.25264(15) 0.17073(16) 0.44971(11) 0.0475(6) Uani 1 1 d . . . . .
H6 H 0.203995 0.162541 0.452872 0.057 Uiso 1 1 calc R U . . .
C40 C 0.63604(15) 0.29116(19) 0.75452(14) 0.0571(7) Uani 1 1 d . . . . .
H40 H 0.648340 0.291046 0.792728 0.069 Uiso 1 1 calc R U . . .
C42 C 0.59295(14) 0.36645(19) 0.67295(13) 0.0541(6) Uani 1 1 d . . . . .
H42 H 0.576218 0.417055 0.656057 0.065 Uiso 1 1 calc R U . . .
C37 C 0.59923(14) 0.29158(17) 0.64129(13) 0.0492(6) Uani 1 1 d . . . . .
H37 H 0.586808 0.291708 0.603113 0.059 Uiso 1 1 calc R U . . .
C7 C 0.30478(15) 0.13732(15) 0.48693(10) 0.0457(6) Uani 1 1 d . . . . .
H7 H 0.296525 0.103441 0.518920 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4011(2) 0.10778(17) 0.82246(11) 0.0615(8) Uani 1 1 d . . . . .
H22 H 0.403533 0.075115 0.855592 0.074 Uiso 1 1 calc R U . . .
C41 C 0.61136(15) 0.3667(2) 0.72955(14) 0.0591(7) Uani 1 1 d . . . . .
H41 H 0.607212 0.417320 0.750820 0.071 Uiso 1 1 calc R U . . .
C21 C 0.46095(17) 0.1444(2) 0.80081(11) 0.0590(8) Uani 1 1 d . . . . .
H21 H 0.504136 0.136596 0.819096 0.071 Uiso 1 1 calc R U . . .
C23 C 0.33668(19) 0.11896(18) 0.79539(12) 0.0607(8) Uani 1 1 d . . . . .
H23 H 0.295908 0.093944 0.810336 0.073 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 2.7190(3) . ?
Mo1 C3 1.997(2) . ?
Mo1 C1 1.994(2) . ?
Mo1 C4 2.355(2) . ?
Mo1 C5 2.316(2) . ?
Mo1 C8 2.366(2) . ?
Mo1 C2 1.994(2) . ?
Mo1 C6 2.320(2) . ?
Mo1 C7 2.354(2) . ?
As1 C12 1.9312(19) . ?
As1 C9 1.9385(19) . ?
O3 C3 1.143(3) . ?
O1 C1 1.144(3) . ?
O2 C2 1.136(3) . ?
C11 C12 1.360(3) . ?
C11 C10 1.474(3) . ?
C11 C25 1.485(3) . ?
C12 C31 1.472(3) . ?
C10 C19 1.493(3) . ?
C10 C9 1.361(3) . ?
C19 C20 1.385(3) . ?
C19 C24 1.387(3) . ?
C13 C9 1.473(3) . ?
C13 C14 1.398(3) . ?
C13 C18 1.395(3) . ?
C25 C26 1.395(3) . ?
C25 C30 1.390(3) . ?
C31 C32 1.394(3) . ?
C31 C36 1.397(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.387(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.391(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.373(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(4) . ?
C4 C8 1.413(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.389(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.386(3) . ?
C34 H34 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.382(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.389(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.392(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.419(4) . ?
C27 H27 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.382(4) . ?
C39 C40 1.380(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.403(4) . ?
C17 H17 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.379(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.415(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(4) . ?
C42 H42 0.9300 . ?
C42 C37 1.378(4) . ?
C42 C41 1.379(4) . ?
C37 H37 0.9300 . ?
C7 H7 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.362(5) . ?
C22 C23 1.384(5) . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C23 H23 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 73.96(6) . . ?
C3 Mo1 C4 154.63(8) . . ?
C3 Mo1 C5 143.48(9) . . ?
C3 Mo1 C8 120.08(8) . . ?
C3 Mo1 C6 109.19(9) . . ?
C3 Mo1 C7 98.50(8) . . ?
C1 Mo1 As1 76.83(6) . . ?
C1 Mo1 C3 104.40(8) . . ?
C1 Mo1 C4 96.52(9) . . ?
C1 Mo1 C5 106.20(9) . . ?
C1 Mo1 C8 119.65(10) . . ?
C1 Mo1 C2 78.28(10) . . ?
C1 Mo1 C6 140.44(9) . . ?
C1 Mo1 C7 153.49(9) . . ?
C4 Mo1 As1 97.50(6) . . ?
C4 Mo1 C8 34.83(8) . . ?
C5 Mo1 As1 132.46(7) . . ?
C5 Mo1 C4 35.24(9) . . ?
C5 Mo1 C8 58.28(8) . . ?
C5 Mo1 C6 35.64(10) . . ?
C5 Mo1 C7 58.79(8) . . ?
C8 Mo1 As1 78.64(6) . . ?
C2 Mo1 As1 136.11(7) . . ?
C2 Mo1 C3 78.04(9) . . ?
C2 Mo1 C4 120.85(9) . . ?
C2 Mo1 C5 89.11(9) . . ?
C2 Mo1 C8 145.23(9) . . ?
C2 Mo1 C6 88.72(10) . . ?
C2 Mo1 C7 120.03(10) . . ?
C6 Mo1 As1 132.20(7) . . ?
C6 Mo1 C4 58.68(10) . . ?
C6 Mo1 C8 58.10(10) . . ?
C6 Mo1 C7 35.24(9) . . ?
C7 Mo1 As1 97.21(6) . . ?
C7 Mo1 C4 58.22(9) . . ?
C7 Mo1 C8 34.58(9) . . ?
C12 As1 Mo1 107.67(6) . . ?
C12 As1 C9 86.73(8) . . ?
C9 As1 Mo1 104.19(6) . . ?
C12 C11 C10 115.47(17) . . ?
C12 C11 C25 124.45(17) . . ?
C10 C11 C25 120.03(16) . . ?
C11 C12 As1 111.10(14) . . ?
C11 C12 C31 127.10(18) . . ?
C31 C12 As1 121.80(13) . . ?
C11 C10 C19 120.84(16) . . ?
C9 C10 C11 116.10(17) . . ?
C9 C10 C19 122.56(17) . . ?
C20 C19 C10 118.67(19) . . ?
C20 C19 C24 118.7(2) . . ?
C24 C19 C10 122.6(2) . . ?
C14 C13 C9 120.27(18) . . ?
C18 C13 C9 121.83(19) . . ?
C18 C13 C14 117.90(19) . . ?
C26 C25 C11 120.76(18) . . ?
C30 C25 C11 120.69(18) . . ?
C30 C25 C26 118.55(19) . . ?
C32 C31 C12 121.06(18) . . ?
C32 C31 C36 118.09(19) . . ?
C36 C31 C12 120.84(18) . . ?
C10 C9 As1 110.46(14) . . ?
C10 C9 C13 126.51(18) . . ?
C13 C9 As1 122.28(14) . . ?
O3 C3 Mo1 176.34(17) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.4 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
O1 C1 Mo1 175.90(19) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
C25 C30 H30 119.7 . . ?
C25 C30 C29 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
Mo1 C4 H4 121.6 . . ?
C5 C4 Mo1 70.85(13) . . ?
C5 C4 H4 126.3 . . ?
C8 C4 Mo1 73.01(13) . . ?
C8 C4 H4 126.3 . . ?
C8 C4 C5 107.5(2) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C33 C34 C35 119.7(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C19 C24 H24 119.9 . . ?
C19 C24 C23 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
Mo1 C5 H5 119.5 . . ?
C4 C5 Mo1 73.91(12) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 C6 107.9(2) . . ?
C6 C5 Mo1 72.36(13) . . ?
C6 C5 H5 126.0 . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C40 C39 C38 119.6(3) . . ?
Mo1 C8 H8 121.7 . . ?
C4 C8 Mo1 72.16(12) . . ?
C4 C8 H8 125.6 . . ?
C7 C8 Mo1 72.23(13) . . ?
C7 C8 C4 108.9(2) . . ?
C7 C8 H8 125.6 . . ?
O2 C2 Mo1 179.4(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
Mo1 C6 H6 120.1 . . ?
C5 C6 Mo1 72.00(13) . . ?
C5 C6 H6 126.0 . . ?
C7 C6 Mo1 73.68(13) . . ?
C7 C6 C5 108.0(2) . . ?
C7 C6 H6 126.0 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(3) . . ?
C41 C40 H40 119.8 . . ?
C37 C42 H42 119.8 . . ?
C37 C42 C41 120.3(3) . . ?
C41 C42 H42 119.8 . . ?
C38 C37 H37 120.0 . . ?
C42 C37 C38 119.9(3) . . ?
C42 C37 H37 120.0 . . ?
Mo1 C7 H7 121.3 . . ?
C8 C7 Mo1 73.19(13) . . ?
C8 C7 C6 107.7(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 Mo1 71.08(13) . . ?
C6 C7 H7 126.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 H41 120.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?

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 C4 C5 C6 -64.86(16) . . . . ?
Mo1 C4 C8 C7 63.33(16) . . . . ?
Mo1 C5 C6 C7 -65.42(16) . . . . ?
Mo1 C8 C7 C6 63.12(16) . . . . ?
Mo1 C6 C7 C8 -64.50(16) . . . . ?
As1 C12 C31 C32 -45.0(2) . . . . ?
As1 C12 C31 C36 133.68(18) . . . . ?
C11 C12 C31 C32 135.0(2) . . . . ?
C11 C12 C31 C36 -46.3(3) . . . . ?
C11 C10 C19 C20 -85.5(2) . . . . ?
C11 C10 C19 C24 96.2(2) . . . . ?
C11 C10 C9 As1 3.3(2) . . . . ?
C11 C10 C9 C13 173.53(18) . . . . ?
C11 C25 C26 C27 -177.3(2) . . . . ?
C11 C25 C30 C29 178.31(19) . . . . ?
C12 C11 C10 C19 171.10(17) . . . . ?
C12 C11 C10 C9 -1.0(2) . . . . ?
C12 C11 C25 C26 -63.3(3) . . . . ?
C12 C11 C25 C30 117.2(2) . . . . ?
C12 C31 C32 C33 178.83(19) . . . . ?
C12 C31 C36 C35 -179.2(2) . . . . ?
C10 C11 C12 As1 -1.9(2) . . . . ?
C10 C11 C12 C31 178.06(17) . . . . ?
C10 C11 C25 C26 114.0(2) . . . . ?
C10 C11 C25 C30 -65.6(2) . . . . ?
C10 C19 C20 C21 -177.4(2) . . . . ?
C10 C19 C24 C23 177.6(2) . . . . ?
C19 C10 C9 As1 -168.62(15) . . . . ?
C19 C10 C9 C13 1.6(3) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C19 C24 C23 C22 0.2(4) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C13 C18 C17 C16 0.1(4) . . . . ?
C25 C11 C12 As1 175.43(15) . . . . ?
C25 C11 C12 C31 -4.6(3) . . . . ?
C25 C11 C10 C19 -6.4(3) . . . . ?
C25 C11 C10 C9 -178.43(17) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C25 C30 C29 C28 -0.9(3) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C31 C36 C35 C34 0.7(4) . . . . ?
C9 C10 C19 C20 86.1(3) . . . . ?
C9 C10 C19 C24 -92.3(3) . . . . ?
C9 C13 C14 C15 179.07(19) . . . . ?
C9 C13 C18 C17 -179.4(2) . . . . ?
C14 C13 C9 As1 45.0(2) . . . . ?
C14 C13 C9 C10 -124.2(2) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C26 C25 C30 C29 -1.2(3) . . . . ?
C32 C31 C36 C35 -0.5(3) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C36 C31 C32 C33 0.1(3) . . . . ?
C36 C35 C34 C33 -0.6(4) . . . . ?
C30 C25 C26 C27 2.2(3) . . . . ?
C30 C29 C28 C27 2.0(4) . . . . ?
C29 C28 C27 C26 -1.0(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C4 C5 C6 Mo1 65.88(16) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C4 C8 C7 Mo1 -63.28(16) . . . . ?
C4 C8 C7 C6 -0.2(3) . . . . ?
C18 C13 C9 As1 -135.17(18) . . . . ?
C18 C13 C9 C10 55.7(3) . . . . ?
C18 C13 C14 C15 -0.8(3) . . . . ?
C20 C19 C24 C23 -0.7(4) . . . . ?
C24 C19 C20 C21 1.0(4) . . . . ?
C5 C4 C8 Mo1 -62.87(15) . . . . ?
C5 C4 C8 C7 0.5(3) . . . . ?
C5 C6 C7 Mo1 64.31(16) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C39 C38 C37 C42 0.0(4) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
C8 C4 C5 Mo1 64.30(15) . . . . ?
C8 C4 C5 C6 -0.6(2) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C40 C39 C38 C37 0.1(4) . . . . ?
C37 C42 C41 C40 -0.2(4) . . . . ?
C41 C42 C37 C38 0.1(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C23 C22 C21 C20 0.1(4) . . . . ?


_ins_header                      
;
TITL RMK_158_B_2_scale in Pbca 
REM Pbca (#61, found as Pcab in ba-c setting)
CELL 1.54184  18.879474  15.390970  23.571728  90.0000  90.0000  90.0000
ZERR    9.00   0.000142   0.000119   0.000167   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y+1/2,-z 
SFAC C H O As Mo
UNIT 324.00 270.00 27.00 9.00 9.00
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 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.816
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/n-hexane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmk_222_b_scale
_database_code_depnum_ccdc_archive 'CCDC 2145384'
loop_
_audit_author_name
_audit_author_address
'Ryan Kirk'
;Australian National University 
Australia
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-06-19 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         'C16 H24 As2 Cl2'
_chemical_formula_sum            'C16 H24 As2 Cl2'
_chemical_formula_weight         437.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H24As2Cl2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   14.355(4)
_cell_length_b                   9.7741(6)
_cell_length_c                   20.102(5)
_cell_angle_alpha                90
_cell_angle_beta                 141.48(5)
_cell_angle_gamma                90
_cell_volume                     1756.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3885
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      31.6660
_cell_measurement_theta_min      3.7020
_shelx_estimated_absorpt_T_max   0.463
_shelx_estimated_absorpt_T_min   0.312
_exptl_absorpt_coefficient_mu    4.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89692
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 10 -12 0.0739
20 -1 -21 0.1206
-5 -11 15 0.1158
2 -11 -13 0.1228
-20 3 22 0.1248
-16 8 23 0.1174
0 1 18 0.1197

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.222
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
0.6465 10.4278 -12.2292 -0.4770 0.8783 0.0327
20.0843 -1.4890 -20.9339 0.5389 0.1595 0.8271
-4.8875 -11.2188 14.6735 0.4581 -0.8436 -0.2801
2.2776 -10.8992 -13.1124 0.8694 0.2575 -0.4217
-19.8898 2.5521 21.8198 -0.6150 -0.1825 -0.7671
-15.6750 7.5546 22.7429 -0.9022 -0.2675 -0.3383
-0.4396 0.9687 18.0835 -0.3055 -0.8625 0.4033

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12271
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.401
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  14.00   1.00    7.50    --  -17.69 -77.00  30.00   52
  2  ω     -7.00  32.00   1.00    7.50    --   18.00  77.00 -60.00   39
  3  ω     40.00  91.00   1.00    7.50    --   18.00  37.00  90.00   51
  4  ω    -42.00  50.00   1.00    7.50    --   18.00 -77.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082980000
_diffrn_orient_matrix_UB_12      -0.0619437000
_diffrn_orient_matrix_UB_13      -0.0133756000
_diffrn_orient_matrix_UB_21      -0.0423352000
_diffrn_orient_matrix_UB_22      0.0279511000
_diffrn_orient_matrix_UB_23      -0.0502236000
_diffrn_orient_matrix_UB_31      0.0665846000
_diffrn_orient_matrix_UB_32      0.0254625000
_diffrn_orient_matrix_UB_33      0.0225594000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4275
_reflns_number_total             5547
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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         0.894
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.109
_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     189
_refine_ls_number_reflns         5547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0377
_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)+(0.0292P)²+0.1706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C16(H16a,H16b,
 H16c), C10(H10a,H10b,H10c), C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C14(H14a,
 H14b,H14c)
;
_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 0.54085(3) 0.38561(3) 0.64813(2) 0.02081(7) Uani 1 1 d . . . . .
As2 As 0.40129(3) 0.70963(3) 0.72287(2) 0.02459(8) Uani 1 1 d . . . . .
Cl1 Cl 0.41582(9) 0.31394(8) 0.48835(6) 0.03393(17) Uani 1 1 d . . . . .
Cl2 Cl 0.17390(9) 0.80053(8) 0.56640(6) 0.03721(18) Uani 1 1 d . . . . .
C4 C 0.3964(3) 0.5173(3) 0.60954(17) 0.0176(5) Uani 1 1 d . . . . .
C1 C 0.4711(3) 0.2450(3) 0.66767(18) 0.0196(5) Uani 1 1 d . . . . .
C5 C 0.5022(3) 0.6265(3) 0.69967(19) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.3162(3) 0.4372(3) 0.62366(18) 0.0188(5) Uani 1 1 d . . . . .
C6 C 0.6101(3) 0.5579(3) 0.80818(19) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.3674(3) 0.2877(3) 0.65339(18) 0.0198(5) Uani 1 1 d . . . . .
C7 C 0.5388(3) 0.4942(3) 0.81883(18) 0.0228(5) Uani 1 1 d . . . . .
C12 C 0.2930(3) 0.5789(3) 0.49888(19) 0.0264(6) Uani 1 1 d . . . . .
H12A H 0.352085 0.614694 0.495989 0.040 Uiso 1 1 calc R U . . .
H12B H 0.235041 0.651298 0.485871 0.040 Uiso 1 1 calc R U . . .
H12C H 0.227219 0.509258 0.445446 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5346(3) 0.1031(3) 0.6973(2) 0.0282(6) Uani 1 1 d . . . . .
H9A H 0.535072 0.075776 0.651710 0.042 Uiso 1 1 calc R U . . .
H9B H 0.474324 0.040612 0.688901 0.042 Uiso 1 1 calc R U . . .
H9C H 0.635065 0.102323 0.770321 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1450(3) 0.4422(3) 0.5213(2) 0.0267(6) Uani 1 1 d . . . . .
H11A H 0.112541 0.535808 0.502373 0.040 Uiso 1 1 calc R U . . .
H11B H 0.100054 0.396048 0.533254 0.040 Uiso 1 1 calc R U . . .
H11C H 0.115639 0.397924 0.464288 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3705(3) 0.5098(3) 0.72037(19) 0.0213(5) Uani 1 1 d . . . . .
C16 C 0.2822(3) 0.4823(3) 0.7349(2) 0.0339(7) Uani 1 1 d . . . . .
H16A H 0.326689 0.531797 0.795921 0.051 Uiso 1 1 calc R U . . .
H16B H 0.284032 0.386116 0.745548 0.051 Uiso 1 1 calc R U . . .
H16C H 0.180615 0.511670 0.672301 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3032(3) 0.1908(3) 0.6685(2) 0.0296(6) Uani 1 1 d . . . . .
H10A H 0.301137 0.099826 0.649345 0.044 Uiso 1 1 calc R U . . .
H10B H 0.203325 0.218760 0.623770 0.044 Uiso 1 1 calc R U . . .
H10C H 0.364214 0.192190 0.741838 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5705(3) 0.7284(3) 0.6897(2) 0.0304(6) Uani 1 1 d . . . . .
H13A H 0.492419 0.780253 0.625157 0.046 Uiso 1 1 calc R U . . .
H13B H 0.626709 0.680311 0.687816 0.046 Uiso 1 1 calc R U . . .
H13C H 0.635690 0.789217 0.749946 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6116(3) 0.4154(3) 0.9146(2) 0.0360(7) Uani 1 1 d . . . . .
H15A H 0.715968 0.438129 0.974883 0.054 Uiso 1 1 calc R U . . .
H15B H 0.600565 0.319162 0.900348 0.054 Uiso 1 1 calc R U . . .
H15C H 0.564880 0.438488 0.930047 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7773(3) 0.5666(4) 0.8927(2) 0.0366(7) Uani 1 1 d . . . . .
H14A H 0.807152 0.660943 0.908172 0.055 Uiso 1 1 calc R U . . .
H14B H 0.805121 0.522865 0.867369 0.055 Uiso 1 1 calc R U . . .
H14C H 0.825955 0.521669 0.956440 0.055 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 Cl1 2.2379(18) . ?
As1 C4 2.011(2) . ?
As1 C1 1.914(3) . ?
As2 Cl2 2.296(3) . ?
As2 C5 2.009(2) . ?
As2 C6 2.466(3) . ?
As2 C7 2.468(3) . ?
As2 C8 1.994(3) . ?
C4 C5 1.556(4) . ?
C4 C3 1.591(3) . ?
C4 C12 1.532(3) . ?
C1 C2 1.342(3) . ?
C1 C9 1.503(4) . ?
C5 C6 1.523(4) . ?
C5 C13 1.517(3) . ?
C3 C2 1.531(4) . ?
C3 C11 1.537(4) . ?
C3 C8 1.588(3) . ?
C6 C7 1.350(3) . ?
C6 C14 1.508(4) . ?
C2 C10 1.509(3) . ?
C7 C8 1.515(4) . ?
C7 C15 1.498(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 C16 1.530(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 As1 Cl1 102.69(10) . . ?
C1 As1 Cl1 96.25(8) . . ?
C1 As1 C4 89.51(10) . . ?
Cl2 As2 C6 146.84(6) . . ?
Cl2 As2 C7 144.22(7) . . ?
C5 As2 Cl2 110.43(8) . . ?
C5 As2 C6 38.10(9) . . ?
C5 As2 C7 63.59(9) . . ?
C6 As2 C7 31.76(8) . . ?
C8 As2 Cl2 107.15(8) . . ?
C8 As2 C5 77.53(10) . . ?
C8 As2 C6 63.49(10) . . ?
C8 As2 C7 37.86(10) . . ?
C5 C4 As1 102.51(16) . . ?
C5 C4 C3 108.29(17) . . ?
C3 C4 As1 106.74(16) . . ?
C12 C4 As1 110.26(16) . . ?
C12 C4 C5 112.0(2) . . ?
C12 C4 C3 116.0(2) . . ?
C2 C1 As1 113.7(2) . . ?
C2 C1 C9 126.8(2) . . ?
C9 C1 As1 119.43(18) . . ?
C4 C5 As2 108.83(16) . . ?
C6 C5 As2 87.42(14) . . ?
C6 C5 C4 109.8(2) . . ?
C13 C5 As2 115.00(18) . . ?
C13 C5 C4 116.12(19) . . ?
C13 C5 C6 116.1(2) . . ?
C2 C3 C4 110.21(18) . . ?
C2 C3 C11 109.3(2) . . ?
C2 C3 C8 108.87(19) . . ?
C11 C3 C4 111.54(19) . . ?
C11 C3 C8 111.4(2) . . ?
C8 C3 C4 105.52(19) . . ?
C5 C6 As2 54.48(13) . . ?
C7 C6 As2 74.22(15) . . ?
C7 C6 C5 112.5(2) . . ?
C7 C6 C14 125.6(2) . . ?
C14 C6 As2 138.3(2) . . ?
C14 C6 C5 121.8(2) . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 C10 120.7(2) . . ?
C10 C2 C3 119.6(2) . . ?
C6 C7 As2 74.02(16) . . ?
C6 C7 C8 112.2(2) . . ?
C6 C7 C15 126.0(2) . . ?
C8 C7 As2 53.86(14) . . ?
C15 C7 As2 140.36(18) . . ?
C15 C7 C8 121.8(2) . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C8 As2 110.84(16) . . ?
C7 C8 As2 88.29(16) . . ?
C7 C8 C3 107.93(19) . . ?
C7 C8 C16 116.4(2) . . ?
C16 C8 As2 111.60(18) . . ?
C16 C8 C3 117.9(2) . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 C4 C5 As2 -151.66(11) . . . . ?
As1 C4 C5 C6 -57.5(2) . . . . ?
As1 C4 C5 C13 76.7(2) . . . . ?
As1 C4 C3 C2 -3.9(2) . . . . ?
As1 C4 C3 C11 -125.49(19) . . . . ?
As1 C4 C3 C8 113.43(18) . . . . ?
As1 C1 C2 C3 0.3(3) . . . . ?
As1 C1 C2 C10 -178.45(18) . . . . ?
As2 C5 C6 C7 48.9(2) . . . . ?
As2 C5 C6 C14 -129.6(2) . . . . ?
As2 C6 C7 C8 38.75(18) . . . . ?
As2 C6 C7 C15 -141.4(3) . . . . ?
As2 C7 C8 C3 111.37(19) . . . . ?
As2 C7 C8 C16 -113.4(2) . . . . ?
C4 C5 C6 As2 -109.10(19) . . . . ?
C4 C5 C6 C7 -60.2(3) . . . . ?
C4 C5 C6 C14 121.3(3) . . . . ?
C4 C3 C2 C1 2.6(3) . . . . ?
C4 C3 C2 C10 -178.6(2) . . . . ?
C4 C3 C8 As2 33.6(2) . . . . ?
C4 C3 C8 C7 -61.5(2) . . . . ?
C4 C3 C8 C16 163.9(2) . . . . ?
C5 C4 C3 C2 -113.7(2) . . . . ?
C5 C4 C3 C11 124.8(2) . . . . ?
C5 C4 C3 C8 3.7(2) . . . . ?
C5 C6 C7 As2 -39.59(18) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C5 C6 C7 C15 179.0(2) . . . . ?
C3 C4 C5 As2 -39.1(2) . . . . ?
C3 C4 C5 C6 55.1(2) . . . . ?
C3 C4 C5 C13 -170.7(2) . . . . ?
C6 C7 C8 As2 -48.2(2) . . . . ?
C6 C7 C8 C3 63.2(3) . . . . ?
C6 C7 C8 C16 -161.5(2) . . . . ?
C2 C3 C8 As2 151.87(16) . . . . ?
C2 C3 C8 C7 56.7(3) . . . . ?
C2 C3 C8 C16 -77.8(3) . . . . ?
C12 C4 C5 As2 90.1(2) . . . . ?
C12 C4 C5 C6 -175.73(19) . . . . ?
C12 C4 C5 C13 -41.5(3) . . . . ?
C12 C4 C3 C2 119.4(2) . . . . ?
C12 C4 C3 C11 -2.2(3) . . . . ?
C12 C4 C3 C8 -123.2(2) . . . . ?
C9 C1 C2 C3 179.7(2) . . . . ?
C9 C1 C2 C10 0.9(4) . . . . ?
C11 C3 C2 C1 125.5(2) . . . . ?
C11 C3 C2 C10 -55.7(3) . . . . ?
C11 C3 C8 As2 -87.6(2) . . . . ?
C11 C3 C8 C7 177.3(2) . . . . ?
C11 C3 C8 C16 42.8(3) . . . . ?
C8 C3 C2 C1 -112.7(2) . . . . ?
C8 C3 C2 C10 66.1(3) . . . . ?
C13 C5 C6 As2 116.7(2) . . . . ?
C13 C5 C6 C7 165.6(2) . . . . ?
C13 C5 C6 C14 -12.9(4) . . . . ?
C15 C7 C8 As2 132.0(2) . . . . ?
C15 C7 C8 C3 -116.6(2) . . . . ?
C15 C7 C8 C16 18.7(4) . . . . ?
C14 C6 C7 As2 138.8(3) . . . . ?
C14 C6 C7 C8 177.5(3) . . . . ?
C14 C6 C7 C15 -2.7(4) . . . . ?



_ins_header                      
;
TITL RMK_222_B_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 0.71073  14.354757   9.774118  20.101855  90.0000 141.4760  90.0000
ZERR    4.00   0.003632   0.000621   0.005020   0.0000   0.0528   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H Cl As
UNIT 64.00 96.00 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 1.093
_oxdiff_exptl_absorpt_empirical_full_min 0.910
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
