# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_leung1078m
_database_code_depnum_ccdc_archive 'CCDC 1849918'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2018-06-18 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 Cl O P S'
_chemical_formula_iupac          ?
_chemical_formula_weight         460.92
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_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                   6.4374(2)
_cell_length_b                   17.2220(7)
_cell_length_c                   21.0699(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2335.91(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5182
_cell_measurement_theta_min      2.3652
_cell_measurement_theta_max      28.3904
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960

_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            18546
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_full        30.02
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             6539
_reflns_number_gt                4855
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1224
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_number_reflns         6539
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+0.8281P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1566 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.0365(6) 0.7187(2) 0.6728(2) 0.0258(9) Uani d . . . 1 . .
H H1 -0.078369 0.68774 0.65998 0.031 Uiso calc U . R 1 . .
C C2 0.0237(7) 0.7987(2) 0.6675(2) 0.0285(9) Uani d . . . 1 . .
H H2 -0.098495 0.822592 0.651422 0.034 Uiso calc U . R 1 . .
C C3 0.1906(6) 0.8430(2) 0.6860(2) 0.0267(9) Uani d . . . 1 . .
C C4 0.3716(7) 0.8094(2) 0.70852(19) 0.0269(9) Uani d . . . 1 . .
H H4 0.487142 0.840609 0.720194 0.032 Uiso calc U . R 1 . .
C C5 0.3806(6) 0.7286(2) 0.71367(19) 0.0242(8) Uani d . . . 1 . .
H H5 0.503377 0.704808 0.729376 0.029 Uiso calc U . R 1 . .
C C6 0.2134(6) 0.6826(2) 0.69625(17) 0.0212(8) Uani d . . . 1 . .
C C7 0.2168(6) 0.5948(2) 0.70368(18) 0.0198(8) Uani d . . . 1 . .
H H7 0.069992 0.575873 0.70256 0.024 Uiso calc U . R 1 . .
C C8 0.3138(6) 0.5684(2) 0.76640(18) 0.0227(8) Uani d . . . 1 . .
H H8A 0.307122 0.511094 0.769046 0.027 Uiso calc U . R 1 . .
H H8B 0.46201 0.58373 0.767108 0.027 Uiso calc U . R 1 . .
C C9 0.2053(6) 0.6030(2) 0.8238(2) 0.0219(8) Uani d . . . 1 . .
C C10 0.3258(6) 0.6186(2) 0.88262(18) 0.0229(8) Uani d . . . 1 . .
C C11 0.5319(6) 0.5961(2) 0.88931(19) 0.0255(9) Uani d . . . 1 . .
H H11 0.600506 0.570522 0.855329 0.031 Uiso calc U . R 1 . .
C C12 0.6385(7) 0.6110(2) 0.9455(2) 0.0302(9) Uani d . . . 1 . .
H H12 0.778695 0.594641 0.949958 0.036 Uiso calc U . R 1 . .
C C13 0.5411(7) 0.6493(3) 0.9947(2) 0.0319(10) Uani d . . . 1 . .
H H13 0.614225 0.659226 1.032992 0.038 Uiso calc U . R 1 . .
C C14 0.3372(7) 0.6732(3) 0.9883(2) 0.0358(10) Uani d . . . 1 . .
H H14 0.270946 0.700271 1.021937 0.043 Uiso calc U . R 1 . .
C C15 0.2294(7) 0.6576(2) 0.9327(2) 0.0292(9) Uani d . . . 1 . .
H H15 0.088783 0.673526 0.928681 0.035 Uiso calc U . R 1 . .
C C16 0.2968(5) 0.4453(2) 0.64399(17) 0.0205(7) Uani d . . . 1 . .
C C17 0.4554(6) 0.3917(2) 0.63309(19) 0.0231(8) Uani d . . . 1 . .
H H17 0.589566 0.40931 0.621047 0.028 Uiso calc U . R 1 . .
C C18 0.4176(6) 0.3127(2) 0.6398(2) 0.0259(8) Uani d . . . 1 . .
H H18 0.525427 0.276308 0.632058 0.031 Uiso calc U . R 1 . .
C C19 0.2225(6) 0.2872(2) 0.65780(19) 0.0258(9) Uani d . . . 1 . .
H H19 0.197225 0.233248 0.662857 0.031 Uiso calc U . R 1 . .
C C20 0.0646(6) 0.3396(2) 0.66845(19) 0.0250(9) Uani d . . . 1 . .
H H20 -0.069227 0.321482 0.680351 0.03 Uiso calc U . R 1 . .
C C21 0.0998(6) 0.4190(2) 0.66187(18) 0.0230(8) Uani d . . . 1 . .
H H21 -0.009228 0.455005 0.669482 0.028 Uiso calc U . R 1 . .
C C22 0.2450(6) 0.5860(2) 0.56509(19) 0.0211(8) Uani d . . . 1 . .
C C23 0.0692(6) 0.5538(2) 0.53765(19) 0.0258(8) Uani d . . . 1 . .
H H23 0.008145 0.508523 0.555477 0.031 Uiso calc U . R 1 . .
C C24 -0.0171(7) 0.5876(3) 0.4843(2) 0.0333(10) Uani d . . . 1 . .
H H24 -0.137115 0.565416 0.465313 0.04 Uiso calc U . R 1 . .
C C25 0.0702(7) 0.6532(3) 0.4586(2) 0.0353(11) Uani d . . . 1 . .
H H25 0.009194 0.676522 0.422202 0.042 Uiso calc U . R 1 . .
C C26 0.2443(7) 0.6853(3) 0.4850(2) 0.0368(10) Uani d . . . 1 . .
H H26 0.30389 0.730592 0.466706 0.044 Uiso calc U . R 1 . .
C C27 0.3336(7) 0.6523(2) 0.5380(2) 0.0305(9) Uani d . . . 1 . .
H H27 0.455047 0.674516 0.556073 0.037 Uiso calc U . R 1 . .
Cl Cl1 0.16931(19) 0.94383(5) 0.68317(6) 0.0393(3) Uani d . . . 1 . .
O O1 0.0190(4) 0.61685(16) 0.82121(14) 0.0278(6) Uani d . . . 1 . .
P P1 0.35926(14) 0.54823(5) 0.63752(5) 0.0191(2) Uani d . . . 1 . .
S S1 0.65790(14) 0.56767(6) 0.64178(5) 0.0275(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.388(5) ?
C1 C2 . 1.386(5) ?
C1 H1 . 0.95 ?
C2 C3 . 1.375(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.385(6) ?
C3 Cl1 . 1.742(4) ?
C4 C5 . 1.397(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.386(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.520(5) ?
C7 C8 . 1.531(5) ?
C7 P1 . 1.852(4) ?
C7 H7 . 1.0 ?
C8 C9 . 1.518(5) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 O1 . 1.224(4) ?
C9 C10 . 1.487(5) ?
C10 C11 . 1.389(6) ?
C10 C15 . 1.396(5) ?
C11 C12 . 1.392(5) ?
C11 H11 . 0.95 ?
C12 C13 . 1.380(6) ?
C12 H12 . 0.95 ?
C13 C14 . 1.382(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.388(6) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.395(5) ?
C16 C21 . 1.399(5) ?
C16 P1 . 1.822(4) ?
C17 C18 . 1.389(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.383(6) ?
C18 H18 . 0.95 ?
C19 C20 . 1.377(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.393(5) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 C23 . 1.386(5) ?
C22 C27 . 1.399(5) ?
C22 P1 . 1.815(4) ?
C23 C24 . 1.384(6) ?
C23 H23 . 0.95 ?
C24 C25 . 1.373(6) ?
C24 H24 . 0.95 ?
C25 C26 . 1.368(6) ?
C25 H25 . 0.95 ?
C26 C27 . 1.380(6) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
P1 S1 . 1.9535(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 121.5(4) ?
C6 C1 H1 . . 119.3 ?
C2 C1 H1 . . 119.3 ?
C3 C2 C1 . . 118.9(4) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C2 C3 C4 . . 121.5(4) ?
C2 C3 Cl1 . . 118.8(3) ?
C4 C3 Cl1 . . 119.7(3) ?
C3 C4 C5 . . 118.6(4) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
C6 C5 C4 . . 121.1(4) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.4 ?
C1 C6 C5 . . 118.4(4) ?
C1 C6 C7 . . 119.5(3) ?
C5 C6 C7 . . 122.0(3) ?
C6 C7 C8 . . 113.0(3) ?
C6 C7 P1 . . 111.1(3) ?
C8 C7 P1 . . 108.6(2) ?
C6 C7 H7 . . 108.0 ?
C8 C7 H7 . . 108.0 ?
P1 C7 H7 . . 108.0 ?
C9 C8 C7 . . 112.5(3) ?
C9 C8 H8A . . 109.1 ?
C7 C8 H8A . . 109.1 ?
C9 C8 H8B . . 109.1 ?
C7 C8 H8B . . 109.1 ?
H8A C8 H8B . . 107.8 ?
O1 C9 C10 . . 120.8(4) ?
O1 C9 C8 . . 119.5(4) ?
C10 C9 C8 . . 119.6(3) ?
C11 C10 C15 . . 118.8(4) ?
C11 C10 C9 . . 122.2(3) ?
C15 C10 C9 . . 119.0(4) ?
C10 C11 C12 . . 120.4(4) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C13 C12 C11 . . 120.2(4) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C12 C13 C14 . . 120.1(4) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C15 . . 120.0(4) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C14 C15 C10 . . 120.6(4) ?
C14 C15 H15 . . 119.7 ?
C10 C15 H15 . . 119.7 ?
C17 C16 C21 . . 119.5(3) ?
C17 C16 P1 . . 118.0(3) ?
C21 C16 P1 . . 122.4(3) ?
C18 C17 C16 . . 120.2(3) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 119.8(3) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C20 C19 C18 . . 120.4(4) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C19 C20 C21 . . 120.4(4) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C20 C21 C16 . . 119.5(3) ?
C20 C21 H21 . . 120.2 ?
C16 C21 H21 . . 120.2 ?
C23 C22 C27 . . 119.3(4) ?
C23 C22 P1 . . 122.6(3) ?
C27 C22 P1 . . 118.1(3) ?
C24 C23 C22 . . 119.9(4) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C25 C24 C23 . . 120.2(4) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C26 C25 C24 . . 120.5(4) ?
C26 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C25 C26 C27 . . 120.3(4) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C26 C27 C22 . . 119.8(4) ?
C26 C27 H27 . . 120.1 ?
C22 C27 H27 . . 120.1 ?
C22 P1 C16 . . 108.76(17) ?
C22 P1 C7 . . 106.08(17) ?
C16 P1 C7 . . 104.83(17) ?
C22 P1 S1 . . 112.10(13) ?
C16 P1 S1 . . 112.36(12) ?
C7 P1 S1 . . 112.25(13) ?

####################################################################### 
# 
# 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_leung1028m
_database_code_depnum_ccdc_archive 'CCDC 1849920'
loop_
_audit_author_name
_audit_author_address
'Yongxin Li'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2018-06-18 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 As2'
_chemical_formula_iupac          ?
_chemical_formula_weight         458.24

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   6.1992(2)
_cell_length_b                   7.3524(2)
_cell_length_c                   21.2601(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.9970(10)
_cell_angle_gamma                90
_cell_volume                     968.87(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5955
_cell_measurement_theta_min      2.9315
_cell_measurement_theta_max      33.2185
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460

_exptl_absorpt_coefficient_mu    3.453
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            21465
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         35.01
_diffrn_reflns_theta_full        35.01
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

_refine_special_details          
;
;

_reflns_number_total             4263
_reflns_number_gt                3075
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0742
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         4263
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+0.8255P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.593
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As As1 0.45812(3) 0.83658(3) 0.49760(2) 0.01513(5) Uani d . . . 1 . .
C C1 0.6155(3) 0.7928(3) 0.42019(9) 0.0156(3) Uani d . . . 1 . .
C C2 0.8159(3) 0.8682(3) 0.40613(10) 0.0179(4) Uani d . . . 1 . .
H H2 0.89232 0.936302 0.437292 0.021 Uiso calc U . R 1 . .
C C3 0.9048(3) 0.8449(3) 0.34716(10) 0.0211(4) Uani d . . . 1 . .
H H3 1.040978 0.896816 0.337983 0.025 Uiso calc U . R 1 . .
C C4 0.7932(4) 0.7453(3) 0.30173(10) 0.0222(4) Uani d . . . 1 . .
H H4 0.852235 0.730617 0.261115 0.027 Uiso calc U . R 1 . .
C C5 0.5966(3) 0.6672(3) 0.31523(9) 0.0204(4) Uani d . . . 1 . .
H H5 0.522237 0.597288 0.284177 0.024 Uiso calc U . R 1 . .
C C6 0.5073(3) 0.6911(3) 0.37449(9) 0.0171(4) Uani d . . . 1 . .
H H6 0.371923 0.637518 0.38361 0.021 Uiso calc U . R 1 . .
C C7 0.6684(3) 0.7651(3) 0.56297(9) 0.0154(3) Uani d . . . 1 . .
C C8 0.8645(3) 0.6801(3) 0.55094(9) 0.0174(4) Uani d . . . 1 . .
H H8 0.906172 0.659167 0.508766 0.021 Uiso calc U . R 1 . .
C C9 0.9996(3) 0.6255(3) 0.60057(10) 0.0198(4) Uani d . . . 1 . .
H H9 1.132456 0.566851 0.592116 0.024 Uiso calc U . R 1 . .
C C10 0.9403(3) 0.6568(3) 0.66224(10) 0.0202(4) Uani d . . . 1 . .
H H10 1.032871 0.620098 0.695982 0.024 Uiso calc U . R 1 . .
C C11 0.7460(3) 0.7417(3) 0.67460(10) 0.0199(4) Uani d . . . 1 . .
H H11 0.706372 0.763922 0.716873 0.024 Uiso calc U . R 1 . .
C C12 0.6088(3) 0.7945(3) 0.62552(9) 0.0185(4) Uani d . . . 1 . .
H H12 0.474612 0.850602 0.634339 0.022 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
As1 C1 . 1.9545(19) ?
As1 C7 . 1.9606(19) ?
As1 As1 3_676 2.4603(4) ?
C1 C6 . 1.390(3) ?
C1 C2 . 1.398(3) ?
C2 C3 . 1.389(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.387(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.381(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.396(3) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.394(3) ?
C7 C12 . 1.403(3) ?
C8 C9 . 1.394(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.387(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.386(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.390(3) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 As1 C7 . . 102.54(8) ?
C1 As1 As1 . 3_676 95.03(6) ?
C7 As1 As1 . 3_676 95.46(6) ?
C6 C1 C2 . . 118.97(18) ?
C6 C1 As1 . . 115.80(14) ?
C2 C1 As1 . . 124.99(15) ?
C3 C2 C1 . . 120.79(19) ?
C3 C2 H2 . . 119.6 ?
C1 C2 H2 . . 119.6 ?
C4 C3 C2 . . 119.53(19) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C5 C4 C3 . . 120.38(19) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C6 . . 120.0(2) ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C1 C6 C5 . . 120.28(19) ?
C1 C6 H6 . . 119.9 ?
C5 C6 H6 . . 119.9 ?
C8 C7 C12 . . 119.18(18) ?
C8 C7 As1 . . 124.13(15) ?
C12 C7 As1 . . 116.60(14) ?
C7 C8 C9 . . 120.27(19) ?
C7 C8 H8 . . 119.9 ?
C9 C8 H8 . . 119.9 ?
C10 C9 C8 . . 120.15(19) ?
C10 C9 H9 . . 119.9 ?
C8 C9 H9 . . 119.9 ?
C11 C10 C9 . . 119.95(19) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C12 . . 120.40(19) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C7 . . 120.03(19) ?
C11 C12 H12 . . 120.0 ?
C7 C12 H12 . . 120.0 ?

