# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_[AuCl(4)]
_database_code_depnum_ccdc_archive 'CCDC 2034455'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H33 As Au Cl O6'
_chemical_formula_moiety         'C28 H33 As Au Cl O6'
_chemical_formula_weight         772.91
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.791(4)
_cell_length_b                   9.870(5)
_cell_length_c                   17.284(9)
_cell_angle_alpha                80.231(16)
_cell_angle_beta                 84.537(19)
_cell_angle_gamma                68.486(13)
_cell_volume                     1374.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4051
_cell_measurement_theta_min      7.93
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756.00
_exptl_absorpt_coefficient_mu    6.705
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            14137
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         8.048
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6107
_reflns_number_gt                5197
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0943
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6107
_refine_ls_number_parameters     322
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0091P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.29
_refine_diff_density_min         -2.57
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.80286(2) 0.64498(2) 0.26151(2) 0.01672(8) Uani 1 2 d . . .
As1 As 0.88648(7) 0.79066(6) 0.15871(3) 0.01369(13) Uani 1 2 d . . .
Cl2 Cl 0.70715(19) 0.51769(16) 0.36488(9) 0.0231(3) Uani 1 2 d . . .
O1 O 0.5655(5) 0.9800(4) 0.2256(3) 0.0198(9) Uani 1 2 d . . .
O2 O 0.2482(5) 1.1992(5) 0.2696(3) 0.0280(10) Uani 1 2 d . . .
O3 O 0.3535(6) 1.2706(6) 0.4005(3) 0.0392(12) Uani 1 2 d . . .
O4 O 0.6800(6) 1.0734(5) 0.4427(3) 0.0360(12) Uani 1 2 d . . .
O5 O 1.0345(6) 0.8315(5) 0.4317(3) 0.0296(10) Uani 1 2 d . . .
O6 O 1.1360(5) 0.7124(5) 0.2760(3) 0.0268(10) Uani 1 2 d . . .
C1 C 0.8186(7) 0.9946(6) 0.1736(3) 0.0155(11) Uani 1 2 d . . .
C2 C 0.9240(7) 1.0718(7) 0.1537(4) 0.0198(12) Uani 1 2 d . . .
C3 C 0.8797(8) 1.2131(7) 0.1711(4) 0.0242(13) Uani 1 2 d . . .
C4 C 0.7305(7) 1.2766(7) 0.2107(4) 0.0240(14) Uani 1 2 d . . .
C5 C 0.6216(8) 1.2019(6) 0.2291(3) 0.0190(9) Uani 1 2 d . . .
C6 C 0.6651(7) 1.0598(6) 0.2113(3) 0.0190(9) Uani 1 2 d . . .
C7 C 0.4820(7) 0.9721(8) 0.3031(4) 0.0261(10) Uani 1 2 d . . .
C8 C 0.2977(7) 1.0433(8) 0.2915(4) 0.0261(10) Uani 1 2 d . . .
C9 C 0.1383(8) 1.2872(8) 0.3232(5) 0.0346(17) Uani 1 2 d . . .
C10 C 0.1947(10) 1.2609(9) 0.4030(5) 0.046(2) Uani 1 2 d . . .
C11 C 0.4134(11) 1.2346(10) 0.4784(5) 0.050(2) Uani 1 2 d . . .
C12 C 0.5930(10) 1.2062(9) 0.4733(5) 0.045(2) Uani 1 2 d . . .
C13 C 0.8346(9) 1.0732(8) 0.4089(5) 0.0347(16) Uani 1 2 d . . .
C14 C 0.9244(9) 0.9330(9) 0.3766(4) 0.0353(17) Uani 1 2 d . . .
C15 C 1.1030(9) 0.6834(8) 0.4163(4) 0.0304(15) Uani 1 2 d . . .
C16 C 1.2257(8) 0.6576(8) 0.3472(4) 0.0291(15) Uani 1 2 d . . .
C17 C 1.2187(7) 0.6946(6) 0.2052(4) 0.0212(13) Uani 1 2 d . . .
C18 C 1.3865(7) 0.6480(7) 0.1949(4) 0.0280(15) Uani 1 2 d . . .
C19 C 1.4566(7) 0.6379(7) 0.1204(4) 0.0282(15) Uani 1 2 d . . .
C20 C 1.3630(8) 0.6753(7) 0.0559(4) 0.0257(14) Uani 1 2 d . . .
C21 C 1.1907(7) 0.7237(6) 0.0657(4) 0.0206(12) Uani 1 2 d . . .
C22 C 1.1197(7) 0.7342(6) 0.1402(4) 0.0163(11) Uani 1 2 d . . .
C23 C 0.8077(7) 0.7943(6) 0.0578(3) 0.0162(11) Uani 1 2 d . . .
C24 C 0.8295(7) 0.6599(7) 0.0339(4) 0.0208(12) Uani 1 2 d . . .
C25 C 0.7738(8) 0.6599(7) -0.0379(4) 0.0251(14) Uani 1 2 d . . .
C26 C 0.6952(7) 0.7881(7) -0.0857(4) 0.0243(14) Uani 1 2 d . . .
C27 C 0.6754(7) 0.9239(7) -0.0620(4) 0.0232(13) Uani 1 2 d . . .
C28 C 0.7311(7) 0.9256(6) 0.0096(4) 0.0197(12) Uani 1 2 d . . .
H2 H 1.02453 1.02846 0.12854 0.0238 Uiso 1 2 calc R . .
H3 H 0.94905 1.26583 0.15652 0.0290 Uiso 1 2 calc R . .
H4 H 0.70365 1.36964 0.22486 0.0288 Uiso 1 2 calc R . .
H5 H 0.52032 1.2468 0.25311 0.0228 Uiso 1 2 calc R . .
H7A H 0.51568 1.0239 0.33713 0.0313 Uiso 1 2 calc R . .
H7B H 0.50979 0.87031 0.32727 0.0313 Uiso 1 2 calc R . .
H8A H 0.2684 1.00126 0.25091 0.0313 Uiso 1 2 calc R . .
H8B H 0.23979 1.02176 0.33986 0.0313 Uiso 1 2 calc R . .
H9A H 0.03575 1.27041 0.32566 0.0415 Uiso 1 2 calc R . .
H9B H 0.11591 1.38994 0.30224 0.0415 Uiso 1 2 calc R . .
H10A H 0.11866 1.33336 0.43327 0.0549 Uiso 1 2 calc R . .
H10B H 0.19937 1.16402 0.42842 0.0549 Uiso 1 2 calc R . .
H11A H 0.39333 1.14788 0.50531 0.0599 Uiso 1 2 calc R . .
H11B H 0.35698 1.31543 0.50784 0.0599 Uiso 1 2 calc R . .
H12A H 0.6137 1.28726 0.43962 0.0544 Uiso 1 2 calc R . .
H12B H 0.63095 1.19982 0.52514 0.0544 Uiso 1 2 calc R . .
H13A H 0.89882 1.08384 0.44853 0.0416 Uiso 1 2 calc R . .
H13B H 0.81815 1.15591 0.36714 0.0416 Uiso 1 2 calc R . .
H14A H 0.84692 0.8914 0.36427 0.0424 Uiso 1 2 calc R . .
H14B H 0.9841 0.95264 0.32855 0.0424 Uiso 1 2 calc R . .
H15A H 1.01462 0.65242 0.40659 0.0365 Uiso 1 2 calc R . .
H15B H 1.15648 0.6213 0.46297 0.0365 Uiso 1 2 calc R . .
H16A H 1.30048 0.70876 0.34894 0.0349 Uiso 1 2 calc R . .
H16B H 1.28887 0.55331 0.34922 0.0349 Uiso 1 2 calc R . .
H18 H 1.45212 0.6235 0.238 0.0336 Uiso 1 2 calc R . .
H19 H 1.56996 0.60499 0.11386 0.0339 Uiso 1 2 calc R . .
H20 H 1.41234 0.66885 0.00594 0.0308 Uiso 1 2 calc R . .
H21 H 1.12584 0.74824 0.02229 0.0247 Uiso 1 2 calc R . .
H24 H 0.88094 0.57176 0.06595 0.0250 Uiso 1 2 calc R . .
H25 H 0.79 0.57045 -0.05431 0.0301 Uiso 1 2 calc R . .
H26 H 0.6553 0.78578 -0.13324 0.0292 Uiso 1 2 calc R . .
H27 H 0.62498 1.01173 -0.09457 0.0278 Uiso 1 2 calc R . .
H28 H 0.71744 1.01477 0.02564 0.0236 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 As1 2.3290(10) yes . .
Au1 Cl2 2.2816(18) yes . .
As1 C1 1.934(6) yes . .
As1 C22 1.927(6) yes . .
As1 C23 1.926(6) yes . .
O1 C6 1.359(9) yes . .
O1 C7 1.470(8) yes . .
O2 C8 1.430(8) yes . .
O2 C9 1.425(8) yes . .
O3 C10 1.430(11) yes . .
O3 C11 1.432(11) yes . .
O4 C12 1.416(10) yes . .
O4 C13 1.427(9) yes . .
O5 C14 1.409(8) yes . .
O5 C15 1.424(8) yes . .
O6 C16 1.440(8) yes . .
O6 C17 1.365(7) yes . .
C1 C2 1.389(10) yes . .
C1 C6 1.413(8) yes . .
C2 C3 1.382(9) yes . .
C3 C4 1.397(8) yes . .
C4 C5 1.393(10) yes . .
C5 C6 1.392(9) yes . .
C7 C8 1.529(8) yes . .
C9 C10 1.461(12) yes . .
C11 C12 1.495(13) yes . .
C13 C14 1.492(11) yes . .
C15 C16 1.521(10) yes . .
C17 C18 1.379(9) yes . .
C17 C22 1.401(9) yes . .
C18 C19 1.376(10) yes . .
C19 C20 1.367(10) yes . .
C20 C21 1.414(9) yes . .
C21 C22 1.379(9) yes . .
C23 C24 1.397(10) yes . .
C23 C28 1.388(7) yes . .
C24 C25 1.376(10) yes . .
C25 C26 1.369(8) yes . .
C26 C27 1.413(11) yes . .
C27 C28 1.379(9) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Au1 Cl2 175.81(4) yes . . .
Au1 As1 C1 113.56(17) yes . . .
Au1 As1 C22 115.42(16) yes . . .
Au1 As1 C23 114.3(2) yes . . .
C1 As1 C22 103.3(3) yes . . .
C1 As1 C23 105.5(2) yes . . .
C22 As1 C23 103.5(2) yes . . .
C6 O1 C7 118.7(5) yes . . .
C8 O2 C9 116.4(5) yes . . .
C10 O3 C11 109.4(6) yes . . .
C12 O4 C13 110.7(7) yes . . .
C14 O5 C15 116.4(6) yes . . .
C16 O6 C17 119.3(5) yes . . .
As1 C1 C2 120.6(4) yes . . .
As1 C1 C6 118.7(5) yes . . .
C2 C1 C6 120.4(6) yes . . .
C1 C2 C3 120.0(5) yes . . .
C2 C3 C4 119.9(7) yes . . .
C3 C4 C5 120.6(6) yes . . .
C4 C5 C6 119.7(5) yes . . .
O1 C6 C1 117.0(5) yes . . .
O1 C6 C5 123.8(5) yes . . .
C1 C6 C5 119.2(6) yes . . .
O1 C7 C8 108.0(5) yes . . .
O2 C8 C7 111.6(6) yes . . .
O2 C9 C10 115.7(5) yes . . .
O3 C10 C9 109.5(7) yes . . .
O3 C11 C12 108.8(7) yes . . .
O4 C12 C11 110.6(8) yes . . .
O4 C13 C14 110.1(7) yes . . .
O5 C14 C13 110.3(6) yes . . .
O5 C15 C16 115.1(6) yes . . .
O6 C16 C15 108.0(5) yes . . .
O6 C17 C18 124.7(6) yes . . .
O6 C17 C22 115.1(5) yes . . .
C18 C17 C22 120.2(6) yes . . .
C17 C18 C19 119.7(7) yes . . .
C18 C19 C20 121.4(6) yes . . .
C19 C20 C21 119.5(6) yes . . .
C20 C21 C22 119.4(6) yes . . .
As1 C22 C17 118.2(4) yes . . .
As1 C22 C21 121.8(5) yes . . .
C17 C22 C21 119.8(5) yes . . .
As1 C23 C24 118.1(4) yes . . .
As1 C23 C28 121.7(5) yes . . .
C24 C23 C28 120.2(6) yes . . .
C23 C24 C25 119.1(5) yes . . .
C24 C25 C26 121.7(7) yes . . .
C25 C26 C27 119.2(6) yes . . .
C26 C27 C28 119.7(5) yes . . .
C23 C28 C27 120.1(6) yes . . .
C1 C2 H2 119.982 no . . .
C3 C2 H2 119.990 no . . .
C2 C3 H3 120.051 no . . .
C4 C3 H3 120.052 no . . .
C3 C4 H4 119.702 no . . .
C5 C4 H4 119.702 no . . .
C4 C5 H5 120.133 no . . .
C6 C5 H5 120.132 no . . .
O1 C7 H7A 110.112 no . . .
O1 C7 H7B 110.109 no . . .
C8 C7 H7A 110.116 no . . .
C8 C7 H7B 110.117 no . . .
H7A C7 H7B 108.435 no . . .
O2 C8 H8A 109.312 no . . .
O2 C8 H8B 109.305 no . . .
C7 C8 H8A 109.314 no . . .
C7 C8 H8B 109.300 no . . .
H8A C8 H8B 107.958 no . . .
O2 C9 H9A 108.363 no . . .
O2 C9 H9B 108.363 no . . .
C10 C9 H9A 108.357 no . . .
C10 C9 H9B 108.352 no . . .
H9A C9 H9B 107.440 no . . .
O3 C10 H10A 109.766 no . . .
O3 C10 H10B 109.769 no . . .
C9 C10 H10A 109.775 no . . .
C9 C10 H10B 109.765 no . . .
H10A C10 H10B 108.223 no . . .
O3 C11 H11A 109.913 no . . .
O3 C11 H11B 109.921 no . . .
C12 C11 H11A 109.922 no . . .
C12 C11 H11B 109.925 no . . .
H11A C11 H11B 108.317 no . . .
O4 C12 H12A 109.540 no . . .
O4 C12 H12B 109.537 no . . .
C11 C12 H12A 109.539 no . . .
C11 C12 H12B 109.530 no . . .
H12A C12 H12B 108.091 no . . .
O4 C13 H13A 109.646 no . . .
O4 C13 H13B 109.635 no . . .
C14 C13 H13A 109.638 no . . .
C14 C13 H13B 109.631 no . . .
H13A C13 H13B 108.156 no . . .
O5 C14 H14A 109.590 no . . .
O5 C14 H14B 109.585 no . . .
C13 C14 H14A 109.593 no . . .
C13 C14 H14B 109.585 no . . .
H14A C14 H14B 108.118 no . . .
O5 C15 H15A 108.499 no . . .
O5 C15 H15B 108.505 no . . .
C16 C15 H15A 108.495 no . . .
C16 C15 H15B 108.501 no . . .
H15A C15 H15B 107.519 no . . .
O6 C16 H16A 110.111 no . . .
O6 C16 H16B 110.111 no . . .
C15 C16 H16A 110.099 no . . .
C15 C16 H16B 110.107 no . . .
H16A C16 H16B 108.437 no . . .
C17 C18 H18 120.151 no . . .
C19 C18 H18 120.143 no . . .
C18 C19 H19 119.323 no . . .
C20 C19 H19 119.323 no . . .
C19 C20 H20 120.239 no . . .
C21 C20 H20 120.246 no . . .
C20 C21 H21 120.291 no . . .
C22 C21 H21 120.312 no . . .
C23 C24 H24 120.459 no . . .
C25 C24 H24 120.453 no . . .
C24 C25 H25 119.156 no . . .
C26 C25 H25 119.158 no . . .
C25 C26 H26 120.397 no . . .
C27 C26 H26 120.396 no . . .
C26 C27 H27 120.157 no . . .
C28 C27 H27 120.151 no . . .
C23 C28 H28 119.965 no . . .
C27 C28 H28 119.950 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 As1 C1 C2 139.2(3) no . . . .
Au1 As1 C1 C6 -35.5(4) no . . . .
Au1 As1 C22 C17 -42.7(5) no . . . .
Au1 As1 C22 C21 133.3(3) no . . . .
Au1 As1 C23 C24 -50.1(4) no . . . .
Au1 As1 C23 C28 129.8(4) no . . . .
C1 As1 C22 C17 81.8(4) no . . . .
C1 As1 C22 C21 -102.1(4) no . . . .
C22 As1 C1 C2 13.5(4) no . . . .
C22 As1 C1 C6 -161.2(4) no . . . .
C1 As1 C23 C24 -175.6(4) no . . . .
C1 As1 C23 C28 4.4(5) no . . . .
C23 As1 C1 C2 -94.9(4) no . . . .
C23 As1 C1 C6 90.4(4) no . . . .
C22 As1 C23 C24 76.3(4) no . . . .
C22 As1 C23 C28 -103.8(4) no . . . .
C23 As1 C22 C17 -168.3(4) no . . . .
C23 As1 C22 C21 7.7(5) no . . . .
C6 O1 C7 C8 116.9(5) no . . . .
C7 O1 C6 C1 134.9(4) no . . . .
C7 O1 C6 C5 -47.5(7) no . . . .
C8 O2 C9 C10 57.1(9) no . . . .
C9 O2 C8 C7 -117.0(6) no . . . .
C10 O3 C11 C12 165.2(6) no . . . .
C11 O3 C10 C9 -176.0(6) no . . . .
C12 O4 C13 C14 -179.8(5) no . . . .
C13 O4 C12 C11 157.0(5) no . . . .
C14 O5 C15 C16 70.5(8) no . . . .
C15 O5 C14 C13 167.1(5) no . . . .
C16 O6 C17 C18 -10.7(10) no . . . .
C16 O6 C17 C22 172.2(5) no . . . .
C17 O6 C16 C15 -176.4(5) no . . . .
As1 C1 C2 C3 -174.2(3) no . . . .
As1 C1 C6 O1 -8.3(7) no . . . .
As1 C1 C6 C5 174.0(3) no . . . .
C2 C1 C6 O1 176.9(5) no . . . .
C2 C1 C6 C5 -0.8(8) no . . . .
C6 C1 C2 C3 0.5(8) no . . . .
C1 C2 C3 C4 1.7(9) no . . . .
C2 C3 C4 C5 -3.5(9) no . . . .
C3 C4 C5 C6 3.2(9) no . . . .
C4 C5 C6 O1 -178.6(5) no . . . .
C4 C5 C6 C1 -1.0(8) no . . . .
O1 C7 C8 O2 -70.5(7) no . . . .
O2 C9 C10 O3 52.5(9) no . . . .
O3 C11 C12 O4 -69.8(8) no . . . .
O4 C13 C14 O5 -96.1(7) no . . . .
O5 C15 C16 O6 -75.8(8) no . . . .
O6 C17 C18 C19 -178.2(6) no . . . .
O6 C17 C22 As1 -5.3(8) no . . . .
O6 C17 C22 C21 178.6(5) no . . . .
C18 C17 C22 As1 177.5(5) no . . . .
C18 C17 C22 C21 1.3(9) no . . . .
C22 C17 C18 C19 -1.3(10) no . . . .
C17 C18 C19 C20 1.0(11) no . . . .
C18 C19 C20 C21 -0.7(10) no . . . .
C19 C20 C21 C22 0.8(10) no . . . .
C20 C21 C22 As1 -177.1(5) no . . . .
C20 C21 C22 C17 -1.1(9) no . . . .
As1 C23 C24 C25 179.8(4) no . . . .
As1 C23 C28 C27 -179.6(4) no . . . .
C24 C23 C28 C27 0.4(9) no . . . .
C28 C23 C24 C25 -0.1(9) no . . . .
C23 C24 C25 C26 -1.1(9) no . . . .
C24 C25 C26 C27 2.1(9) no . . . .
C25 C26 C27 C28 -1.8(9) no . . . .
C26 C27 C28 C23 0.6(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 O1 3.188(4) no . .
Au1 O6 3.272(5) no . .
Au1 C7 3.552(6) no . .
As1 O1 3.005(4) no . .
As1 O6 2.931(5) no . .
O1 O2 2.962(5) no . .
O2 O3 2.809(8) no . .
O2 C5 3.300(9) no . .
O2 C6 3.523(7) no . .
O3 O4 2.894(7) no . .
O3 C7 3.416(10) no . .
O3 C8 3.354(11) no . .
O4 O5 3.167(6) no . .
O4 C7 3.570(10) no . .
O5 O6 3.044(7) no . .
O6 C1 3.499(6) no . .
O6 C14 2.988(9) no . .
C1 C4 2.773(9) no . .
C1 C7 3.586(9) no . .
C1 C28 3.247(9) no . .
C2 C5 2.796(8) no . .
C2 C22 3.178(8) no . .
C3 C6 2.796(11) no . .
C5 C7 3.008(10) no . .
C5 C13 3.578(10) no . .
C6 C8 3.441(9) no . .
C6 C14 3.586(10) no . .
C7 C9 3.492(9) no . .
C8 C10 2.966(12) no . .
C14 C16 3.098(9) no . .
C16 C18 2.866(10) no . .
C17 C20 2.770(9) no . .
C18 C21 2.780(10) no . .
C19 C22 2.765(8) no . .
C21 C23 3.190(9) no . .
C21 C24 3.563(10) no . .
C23 C26 2.775(9) no . .
C24 C27 2.783(8) no . .
C25 C28 2.765(10) no . .
O1 C26 3.415(7) no . 2_675
O1 C27 3.483(8) no . 2_675
O2 C26 3.159(8) no . 2_675
O3 C16 3.543(9) no . 1_465
O4 C11 3.462(12) no . 2_676
O5 C10 3.524(10) no . 2_676
O5 C13 3.475(10) no . 2_776
C10 O5 3.524(10) no . 2_676
C11 O4 3.462(12) no . 2_676
C13 O5 3.475(10) no . 2_776
C16 O3 3.543(9) no . 1_645
C19 C24 3.537(9) no . 1_655
C24 C19 3.537(9) no . 1_455
C26 O1 3.415(7) no . 2_675
C26 O2 3.159(8) no . 2_675
C27 O1 3.483(8) no . 2_675
C27 C27 3.577(8) no . 2_675
C27 C28 3.427(8) no . 2_675
C28 C27 3.427(8) no . 2_675
Au1 H7B 2.9955 no . .
Au1 H14A 3.3924 no . .
Au1 H15A 3.2878 no . .
Au1 H24 3.5272 no . .
As1 H2 2.9677 no . .
As1 H21 2.9843 no . .
As1 H24 2.9169 no . .
As1 H28 2.9840 no . .
Cl2 H7B 3.2503 no . .
Cl2 H15A 3.5953 no . .
O1 H5 2.6347 no . .
O1 H8A 2.5435 no . .
O1 H8B 3.2565 no . .
O1 H14A 3.3855 no . .
O1 H28 3.5912 no . .
O2 H5 2.5834 no . .
O2 H7A 2.5959 no . .
O2 H7B 3.2688 no . .
O2 H10A 3.2557 no . .
O2 H10B 2.7200 no . .
O3 H5 2.8168 no . .
O3 H7A 2.6878 no . .
O3 H8B 3.3178 no . .
O3 H9A 3.1892 no . .
O3 H9B 2.6130 no . .
O3 H12A 2.5143 no . .
O3 H12B 3.2116 no . .
O4 H5 3.5846 no . .
O4 H7A 2.6414 no . .
O4 H11A 2.5405 no . .
O4 H11B 3.2198 no . .
O4 H14A 2.3940 no . .
O4 H14B 3.1489 no . .
O5 H13A 2.3901 no . .
O5 H13B 3.1372 no . .
O5 H16A 2.6181 no . .
O5 H16B 3.2847 no . .
O6 H2 3.5670 no . .
O6 H14A 2.9652 no . .
O6 H14B 2.5317 no . .
O6 H15A 2.4770 no . .
O6 H15B 3.2079 no . .
O6 H18 2.6423 no . .
C1 H3 3.2390 no . .
C1 H5 3.2629 no . .
C1 H14A 3.2842 no . .
C1 H14B 3.0628 no . .
C1 H28 2.7392 no . .
C2 H4 3.2410 no . .
C2 H14B 3.0725 no . .
C2 H28 3.2327 no . .
C3 H5 3.2614 no . .
C3 H13B 3.3642 no . .
C3 H14B 3.3508 no . .
C4 H2 3.2455 no . .
C4 H13B 2.8208 no . .
C4 H14B 3.5739 no . .
C5 H3 3.2603 no . .
C5 H7A 2.6832 no . .
C5 H13B 2.9542 no . .
C5 H14A 3.5744 no . .
C6 H2 3.2704 no . .
C6 H4 3.2461 no . .
C6 H7A 2.4733 no . .
C6 H7B 3.0760 no . .
C6 H13B 3.5290 no . .
C6 H14A 3.1098 no . .
C6 H14B 3.3564 no . .
C6 H28 3.2803 no . .
C7 H5 2.8337 no . .
C7 H10B 3.3717 no . .
C7 H14A 3.2447 no . .
C8 H5 3.2391 no . .
C8 H9A 2.6612 no . .
C8 H9B 3.2321 no . .
C8 H10B 2.7535 no . .
C9 H5 3.3635 no . .
C9 H7A 3.3816 no . .
C9 H8A 3.0642 no . .
C9 H8B 2.4127 no . .
C10 H7A 3.1910 no . .
C10 H8B 2.6508 no . .
C10 H11A 2.4307 no . .
C10 H11B 2.6443 no . .
C11 H7A 3.3208 no . .
C11 H10A 2.5582 no . .
C11 H10B 2.4991 no . .
C12 H7A 3.4459 no . .
C12 H13A 2.5384 no . .
C12 H13B 2.5350 no . .
C13 H7A 3.3915 no . .
C13 H12A 2.3856 no . .
C13 H12B 2.7072 no . .
C14 H7A 3.4751 no . .
C14 H15A 2.5585 no . .
C14 H15B 3.2047 no . .
C14 H16A 3.2784 no . .
C15 H14A 2.5416 no . .
C15 H14B 2.7115 no . .
C16 H14A 3.3029 no . .
C16 H14B 2.8934 no . .
C16 H18 2.5775 no . .
C17 H2 3.2180 no . .
C17 H14B 3.5265 no . .
C17 H16A 2.6899 no . .
C17 H16B 2.6458 no . .
C17 H19 3.2176 no . .
C17 H21 3.2485 no . .
C18 H16A 2.8015 no . .
C18 H16B 2.8344 no . .
C18 H20 3.2282 no . .
C19 H21 3.2415 no . .
C20 H18 3.2265 no . .
C21 H2 3.1538 no . .
C21 H19 3.2423 no . .
C21 H24 3.5575 no . .
C22 H2 2.6881 no . .
C22 H18 3.2498 no . .
C22 H20 3.2511 no . .
C22 H24 3.5078 no . .
C23 H21 2.6906 no . .
C23 H25 3.2289 no . .
C23 H27 3.2378 no . .
C24 H21 3.0154 no . .
C24 H26 3.2340 no . .
C24 H28 3.2534 no . .
C25 H27 3.2389 no . .
C26 H24 3.2334 no . .
C26 H28 3.2564 no . .
C27 H25 3.2393 no . .
C28 H21 3.2726 no . .
C28 H24 3.2550 no . .
C28 H26 3.2541 no . .
H2 H3 2.3123 no . .
H2 H14B 3.4234 no . .
H2 H21 3.3795 no . .
H2 H28 3.4252 no . .
H3 H4 2.3244 no . .
H4 H5 2.3213 no . .
H4 H13B 2.9435 no . .
H5 H7A 2.4334 no . .
H5 H9B 3.3917 no . .
H5 H12A 3.5222 no . .
H5 H13B 3.1943 no . .
H7A H8A 2.8429 no . .
H7A H8B 2.4290 no . .
H7A H10B 3.0362 no . .
H7A H11A 3.2787 no . .
H7A H13B 3.4742 no . .
H7A H14A 2.7691 no . .
H7B H8A 2.4203 no . .
H7B H8B 2.3076 no . .
H7B H14A 3.1771 no . .
H8A H9A 3.0961 no . .
H8B H9A 2.4396 no . .
H8B H9B 3.3534 no . .
H8B H10A 3.4864 no . .
H8B H10B 2.1681 no . .
H9A H10A 2.3149 no . .
H9A H10B 2.2520 no . .
H9B H10A 2.2389 no . .
H9B H10B 2.7787 no . .
H10A H11A 2.6997 no . .
H10A H11B 2.4992 no . .
H10B H11A 2.2043 no . .
H10B H11B 2.9350 no . .
H11A H12A 2.8179 no . .
H11A H12B 2.3927 no . .
H11B H12A 2.3885 no . .
H11B H12B 2.2798 no . .
H12A H13A 2.5719 no . .
H12A H13B 2.2122 no . .
H12B H13A 2.5597 no . .
H12B H13B 3.0620 no . .
H13A H14A 2.7636 no . .
H13A H14B 2.5382 no . .
H13B H14A 2.5377 no . .
H13B H14B 2.1727 no . .
H14A H15A 2.3112 no . .
H14A H15B 3.3826 no . .
H14B H15A 2.9668 no . .
H14B H15B 3.5842 no . .
H14B H16A 2.9398 no . .
H15A H16A 2.8243 no . .
H15A H16B 2.4283 no . .
H15B H16A 2.4456 no . .
H15B H16B 2.2603 no . .
H16A H18 2.3237 no . .
H16B H18 2.4468 no . .
H18 H19 2.2980 no . .
H19 H20 2.2910 no . .
H20 H21 2.3514 no . .
H21 H24 3.1990 no . .
H21 H28 3.5914 no . .
H24 H25 2.3006 no . .
H25 H26 2.2931 no . .
H26 H27 2.3511 no . .
H27 H28 2.3106 no . .
Au1 H4 3.3130 no . 1_545
Au1 H9A 3.5467 no . 1_645
Au1 H9B 3.0153 no . 1_645
Au1 H18 3.2348 no . 1_455
Au1 H19 3.5762 no . 1_455
Cl2 H4 3.0398 no . 1_545
Cl2 H9A 3.1270 no . 1_645
Cl2 H9B 3.4746 no . 1_645
Cl2 H11B 2.8605 no . 2_676
Cl2 H12A 2.7727 no . 1_545
Cl2 H13B 3.3331 no . 1_545
Cl2 H15B 3.2031 no . 2_766
Cl2 H16A 3.3880 no . 1_455
Cl2 H16B 3.5953 no . 1_455
Cl2 H18 3.0606 no . 1_455
O1 H26 2.7760 no . 2_675
O1 H27 2.9149 no . 2_675
O2 H3 3.2315 no . 1_455
O2 H26 2.4273 no . 2_675
O3 H15B 3.5582 no . 1_465
O3 H16B 2.6433 no . 1_465
O4 H10B 2.9038 no . 2_676
O4 H11A 2.4997 no . 2_676
O5 H8B 3.1990 no . 1_655
O5 H10A 3.1025 no . 2_676
O5 H10B 3.0159 no . 2_676
O5 H12B 2.9957 no . 2_776
O5 H13A 2.5504 no . 2_776
O6 H8A 3.4045 no . 1_655
O6 H9B 3.2053 no . 1_645
C2 H8A 3.3910 no . 1_655
C2 H21 3.2319 no . 2_775
C3 H8A 3.5537 no . 1_655
C3 H9A 3.3343 no . 1_655
C3 H21 3.3022 no . 2_775
C4 H9A 3.4650 no . 1_655
C4 H18 3.4809 no . 1_465
C4 H19 3.2480 no . 1_465
C5 H26 3.0277 no . 2_675
C6 H26 2.9925 no . 2_675
C7 H11A 3.4608 no . 2_676
C7 H12B 3.4123 no . 2_676
C7 H16A 3.4691 no . 1_455
C7 H26 3.4590 no . 2_675
C8 H12B 3.5902 no . 2_676
C8 H14B 3.1760 no . 1_455
C8 H16A 3.2741 no . 1_455
C8 H26 3.0379 no . 2_675
C8 H27 3.5007 no . 2_675
C9 H3 3.5330 no . 1_455
C9 H13B 3.4796 no . 1_455
C9 H16B 3.4527 no . 1_465
C10 H13A 3.5939 no . 1_455
C10 H16B 3.2519 no . 1_465
C11 H7B 3.3988 no . 2_676
C11 H11A 3.4995 no . 2_676
C11 H16B 3.4105 no . 1_465
C12 H7B 3.5062 no . 2_676
C12 H11A 3.4096 no . 2_676
C12 H15B 3.5796 no . 2_776
C13 H8B 3.5269 no . 1_655
C13 H9A 3.1740 no . 1_655
C13 H10B 3.4056 no . 2_676
C13 H11A 3.5383 no . 2_676
C13 H13A 3.3327 no . 2_776
C14 H8B 3.1805 no . 1_655
C14 H10B 3.5246 no . 2_676
C14 H11A 3.5495 no . 2_676
C14 H13A 3.4794 no . 2_776
C15 H10A 3.3696 no . 1_645
C15 H10A 3.1160 no . 2_676
C15 H12B 3.2634 no . 2_776
C15 H13A 3.5393 no . 2_776
C16 H9B 3.3498 no . 1_645
C16 H12B 3.3653 no . 2_776
C17 H8A 3.4386 no . 1_655
C17 H9B 3.5583 no . 1_645
C18 H4 3.1244 no . 1_645
C18 H8A 3.5318 no . 1_655
C18 H27 3.4791 no . 2_775
C19 H4 3.1451 no . 1_645
C19 H27 3.2235 no . 2_775
C20 H20 3.5339 no . 2_865
C20 H25 3.1803 no . 2_765
C20 H27 3.3100 no . 2_775
C20 H28 2.9978 no . 2_775
C21 H25 2.8851 no . 2_765
C21 H28 3.1161 no . 2_775
C22 H25 3.3788 no . 2_765
C23 H19 3.2654 no . 1_455
C24 H19 2.7320 no . 1_455
C24 H24 3.3042 no . 2_765
C24 H25 3.2950 no . 2_765
C25 H3 3.2444 no . 2_775
C25 H19 3.1175 no . 1_455
C25 H20 3.1681 no . 1_455
C25 H24 3.1112 no . 2_765
C26 H2 3.5169 no . 2_775
C26 H3 3.1357 no . 2_775
C26 H8A 3.2981 no . 2_675
C26 H20 3.2924 no . 1_455
C26 H28 3.5797 no . 2_675
C27 H2 2.9412 no . 2_775
C27 H3 3.5427 no . 2_775
C27 H8A 3.2543 no . 2_675
C27 H27 3.5627 no . 2_675
C27 H28 3.2968 no . 2_675
C28 H2 3.1450 no . 2_775
C28 H27 3.2174 no . 2_675
H2 C26 3.5169 no . 2_775
H2 C27 2.9412 no . 2_775
H2 C28 3.1450 no . 2_775
H2 H8A 3.0642 no . 1_655
H2 H21 3.1576 no . 2_775
H2 H27 2.9721 no . 2_775
H2 H28 3.3096 no . 2_775
H3 O2 3.2315 no . 1_655
H3 C9 3.5330 no . 1_655
H3 C25 3.2444 no . 2_775
H3 C26 3.1357 no . 2_775
H3 C27 3.5427 no . 2_775
H3 H8A 3.3780 no . 1_655
H3 H9A 3.1021 no . 1_655
H3 H21 3.2563 no . 2_775
H3 H24 3.0291 no . 1_565
H3 H25 3.4602 no . 2_775
H3 H26 3.3199 no . 2_775
H4 Au1 3.3130 no . 1_565
H4 Cl2 3.0398 no . 1_565
H4 C18 3.1244 no . 1_465
H4 C19 3.1451 no . 1_465
H4 H9A 3.2878 no . 1_655
H4 H18 2.6931 no . 1_465
H4 H19 2.7153 no . 1_465
H5 H16B 3.5495 no . 1_465
H5 H18 3.5097 no . 1_465
H5 H26 2.8246 no . 2_675
H7A H11A 2.9637 no . 2_676
H7A H12B 3.4531 no . 2_676
H7B C11 3.3988 no . 2_676
H7B C12 3.5062 no . 2_676
H7B H11A 3.0514 no . 2_676
H7B H11B 3.1847 no . 2_676
H7B H12B 2.8187 no . 2_676
H7B H16A 2.8083 no . 1_455
H7B H18 3.3019 no . 1_455
H8A O6 3.4045 no . 1_455
H8A C2 3.3910 no . 1_455
H8A C3 3.5537 no . 1_455
H8A C17 3.4386 no . 1_455
H8A C18 3.5318 no . 1_455
H8A C26 3.2981 no . 2_675
H8A C27 3.2543 no . 2_675
H8A H2 3.0642 no . 1_455
H8A H3 3.3780 no . 1_455
H8A H14B 2.8809 no . 1_455
H8A H16A 3.0198 no . 1_455
H8A H18 3.5154 no . 1_455
H8A H26 2.8859 no . 2_675
H8A H27 2.7827 no . 2_675
H8B O5 3.1990 no . 1_455
H8B C13 3.5269 no . 1_455
H8B C14 3.1805 no . 1_455
H8B H12B 2.9102 no . 2_676
H8B H13A 3.2953 no . 1_455
H8B H13B 3.4631 no . 1_455
H8B H14B 2.6095 no . 1_455
H8B H16A 2.9149 no . 1_455
H9A Au1 3.5467 no . 1_465
H9A Cl2 3.1270 no . 1_465
H9A C3 3.3343 no . 1_455
H9A C4 3.4650 no . 1_455
H9A C13 3.1740 no . 1_455
H9A H3 3.1021 no . 1_455
H9A H4 3.2878 no . 1_455
H9A H13A 3.0269 no . 1_455
H9A H13B 2.5495 no . 1_455
H9A H14B 3.3217 no . 1_455
H9B Au1 3.0153 no . 1_465
H9B Cl2 3.4746 no . 1_465
H9B O6 3.2053 no . 1_465
H9B C16 3.3498 no . 1_465
H9B C17 3.5583 no . 1_465
H9B H15A 3.2164 no . 1_465
H9B H16B 2.8371 no . 1_465
H10A O5 3.1025 no . 2_676
H10A C15 3.3696 no . 1_465
H10A C15 3.1160 no . 2_676
H10A H15A 2.9055 no . 1_465
H10A H15A 2.9063 no . 2_676
H10A H15B 3.1100 no . 1_465
H10A H15B 2.8140 no . 2_676
H10A H16B 3.1561 no . 1_465
H10B O4 2.9038 no . 2_676
H10B O5 3.0159 no . 2_676
H10B C13 3.4056 no . 2_676
H10B C14 3.5246 no . 2_676
H10B H12B 3.3297 no . 2_676
H10B H13A 2.9988 no . 1_455
H10B H13A 3.2691 no . 2_676
H10B H14A 3.5389 no . 2_676
H11A O4 2.4997 no . 2_676
H11A C7 3.4608 no . 2_676
H11A C11 3.4995 no . 2_676
H11A C12 3.4096 no . 2_676
H11A C13 3.5383 no . 2_676
H11A C14 3.5495 no . 2_676
H11A H7A 2.9637 no . 2_676
H11A H7B 3.0514 no . 2_676
H11A H11A 2.8590 no . 2_676
H11A H14A 3.0149 no . 2_676
H11B Cl2 2.8605 no . 2_676
H11B H7B 3.1847 no . 2_676
H11B H14A 3.5587 no . 2_676
H11B H15A 3.3820 no . 2_676
H11B H15B 2.8958 no . 1_465
H11B H16B 3.2380 no . 1_465
H12A Cl2 2.7727 no . 1_565
H12A H15B 3.1986 no . 2_776
H12A H16B 3.3835 no . 1_465
H12B O5 2.9957 no . 2_776
H12B C7 3.4123 no . 2_676
H12B C8 3.5902 no . 2_676
H12B C15 3.2634 no . 2_776
H12B C16 3.3653 no . 2_776
H12B H7A 3.4531 no . 2_676
H12B H7B 2.8187 no . 2_676
H12B H8B 2.9102 no . 2_676
H12B H10B 3.3297 no . 2_676
H12B H15B 3.0443 no . 2_776
H12B H16A 2.6887 no . 2_776
H13A O5 2.5504 no . 2_776
H13A C10 3.5939 no . 1_655
H13A C13 3.3327 no . 2_776
H13A C14 3.4794 no . 2_776
H13A C15 3.5393 no . 2_776
H13A H8B 3.2953 no . 1_655
H13A H9A 3.0269 no . 1_655
H13A H10B 2.9988 no . 1_655
H13A H10B 3.2691 no . 2_676
H13A H13A 2.5521 no . 2_776
H13A H15B 3.3731 no . 2_776
H13B Cl2 3.3331 no . 1_565
H13B C9 3.4796 no . 1_655
H13B H8B 3.4631 no . 1_655
H13B H9A 2.5495 no . 1_655
H14A H10B 3.5389 no . 2_676
H14A H11A 3.0149 no . 2_676
H14A H11B 3.5587 no . 2_676
H14B C8 3.1760 no . 1_655
H14B H8A 2.8809 no . 1_655
H14B H8B 2.6095 no . 1_655
H14B H9A 3.3217 no . 1_655
H15A H9B 3.2164 no . 1_645
H15A H10A 2.9055 no . 1_645
H15A H10A 2.9063 no . 2_676
H15A H11B 3.3820 no . 2_676
H15B Cl2 3.2031 no . 2_766
H15B O3 3.5582 no . 1_645
H15B C12 3.5796 no . 2_776
H15B H10A 3.1100 no . 1_645
H15B H10A 2.8140 no . 2_676
H15B H11B 2.8958 no . 1_645
H15B H12A 3.1986 no . 2_776
H15B H12B 3.0443 no . 2_776
H15B H13A 3.3731 no . 2_776
H16A Cl2 3.3880 no . 1_655
H16A C7 3.4691 no . 1_655
H16A C8 3.2741 no . 1_655
H16A H7B 2.8083 no . 1_655
H16A H8A 3.0198 no . 1_655
H16A H8B 2.9149 no . 1_655
H16A H12B 2.6887 no . 2_776
H16B Cl2 3.5953 no . 1_655
H16B O3 2.6433 no . 1_645
H16B C9 3.4527 no . 1_645
H16B C10 3.2519 no . 1_645
H16B C11 3.4105 no . 1_645
H16B H5 3.5495 no . 1_645
H16B H9B 2.8371 no . 1_645
H16B H10A 3.1561 no . 1_645
H16B H11B 3.2380 no . 1_645
H16B H12A 3.3835 no . 1_645
H18 Au1 3.2348 no . 1_655
H18 Cl2 3.0606 no . 1_655
H18 C4 3.4809 no . 1_645
H18 H4 2.6931 no . 1_645
H18 H5 3.5097 no . 1_645
H18 H7B 3.3019 no . 1_655
H18 H8A 3.5154 no . 1_655
H19 Au1 3.5762 no . 1_655
H19 C4 3.2480 no . 1_645
H19 C23 3.2654 no . 1_655
H19 C24 2.7320 no . 1_655
H19 C25 3.1175 no . 1_655
H19 H4 2.7153 no . 1_645
H19 H24 2.6963 no . 1_655
H19 H25 3.3299 no . 1_655
H19 H27 3.5051 no . 2_775
H20 C20 3.5339 no . 2_865
H20 C25 3.1681 no . 1_655
H20 C26 3.2924 no . 1_655
H20 H20 3.1515 no . 2_865
H20 H25 3.2201 no . 1_655
H20 H25 3.4015 no . 2_765
H20 H26 3.4011 no . 1_655
H20 H28 2.8772 no . 2_775
H21 C2 3.2319 no . 2_775
H21 C3 3.3022 no . 2_775
H21 H2 3.1576 no . 2_775
H21 H3 3.2563 no . 2_775
H21 H25 2.9204 no . 2_765
H21 H28 3.0895 no . 2_775
H24 C24 3.3042 no . 2_765
H24 C25 3.1112 no . 2_765
H24 H3 3.0291 no . 1_545
H24 H19 2.6963 no . 1_455
H24 H24 3.0980 no . 2_765
H24 H25 2.7176 no . 2_765
H25 C20 3.1803 no . 2_765
H25 C21 2.8851 no . 2_765
H25 C22 3.3788 no . 2_765
H25 C24 3.2950 no . 2_765
H25 H3 3.4602 no . 2_775
H25 H19 3.3299 no . 1_455
H25 H20 3.2201 no . 1_455
H25 H20 3.4015 no . 2_765
H25 H21 2.9204 no . 2_765
H25 H24 2.7176 no . 2_765
H26 O1 2.7760 no . 2_675
H26 O2 2.4273 no . 2_675
H26 C5 3.0277 no . 2_675
H26 C6 2.9925 no . 2_675
H26 C7 3.4590 no . 2_675
H26 C8 3.0379 no . 2_675
H26 H3 3.3199 no . 2_775
H26 H5 2.8246 no . 2_675
H26 H8A 2.8859 no . 2_675
H26 H20 3.4011 no . 1_455
H27 O1 2.9149 no . 2_675
H27 C8 3.5007 no . 2_675
H27 C18 3.4791 no . 2_775
H27 C19 3.2235 no . 2_775
H27 C20 3.3100 no . 2_775
H27 C27 3.5627 no . 2_675
H27 C28 3.2174 no . 2_675
H27 H2 2.9721 no . 2_775
H27 H8A 2.7827 no . 2_675
H27 H19 3.5051 no . 2_775
H27 H28 3.2152 no . 2_675
H28 C20 2.9978 no . 2_775
H28 C21 3.1161 no . 2_775
H28 C26 3.5797 no . 2_675
H28 C27 3.2968 no . 2_675
H28 H2 3.3096 no . 2_775
H28 H20 2.8772 no . 2_775
H28 H21 3.0895 no . 2_775
H28 H27 3.2152 no . 2_675

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_[AuCl(4)]+NaPF6
_database_code_depnum_ccdc_archive 'CCDC 2034456'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H35 As Au Cl3 F6 Na O6 P'
_chemical_formula_moiety         'C29 H35 As Au Cl3 F6 Na O6 P'
_chemical_formula_weight         1025.79
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.108(5)
_cell_length_b                   13.445(7)
_cell_length_c                   15.796(8)
_cell_angle_alpha                70.400(14)
_cell_angle_beta                 84.367(11)
_cell_angle_gamma                85.551(12)
_cell_volume                     1811.5(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5676
_cell_measurement_theta_min      6.21
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.00
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            18833
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         6.678
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8139
_reflns_number_gt                7655
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0582
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8139
_refine_ls_number_parameters     461
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0099P)²+2.1448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.51
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Na Na 0.0362 0.0249
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.75188(2) 0.12189(2) 0.26996(2) 0.01916(4) Uani 1 2 d . . .
As1 As 0.63132(3) 0.08245(2) 0.16258(2) 0.01578(7) Uani 1 2 d . . .
Cl1 Cl 0.86741(10) 0.16525(8) 0.37340(6) 0.0311(2) Uani 1 2 d . . .
Cl2 Cl 0.9216(4) -0.2281(3) 0.4430(2) 0.0449(7) Uani 0.805(10) 2 d . . .
Cl3 Cl 1.1441(4) -0.1052(3) 0.30956(16) 0.0547(7) Uani 0.805(10) 2 d . . .
P1 P 0.30550(9) 0.47687(7) 0.26892(6) 0.01885(17) Uani 1 2 d . . .
Na1 Na 0.61024(14) 0.33119(10) 0.33008(9) 0.0212(3) Uani 1 2 d . . .
F1 F 0.4178(2) 0.47453(16) 0.34257(13) 0.0266(4) Uani 1 2 d . . .
F2 F 0.3965(2) 0.37316(14) 0.25578(13) 0.0220(4) Uani 1 2 d . . .
F3 F 0.1990(2) 0.47628(15) 0.19395(13) 0.0242(4) Uani 1 2 d . . .
F4 F 0.2181(2) 0.57913(16) 0.28195(14) 0.0273(4) Uani 1 2 d . . .
F5 F 0.4140(2) 0.55102(15) 0.19072(13) 0.0230(4) Uani 1 2 d . . .
F6 F 0.1994(2) 0.40193(16) 0.34625(13) 0.0265(4) Uani 1 2 d . . .
O1 O 0.7238(3) 0.28927(18) 0.05881(15) 0.0237(5) Uani 1 2 d . . .
O2 O 0.7177(3) 0.42263(18) 0.17071(15) 0.0218(5) Uani 1 2 d . . .
O3 O 0.7698(3) 0.46915(19) 0.32343(15) 0.0231(5) Uani 1 2 d . . .
O4 O 0.6583(3) 0.32152(19) 0.47882(16) 0.0244(5) Uani 1 2 d . . .
O5 O 0.4434(3) 0.20175(18) 0.44752(15) 0.0214(5) Uani 1 2 d . . .
O6 O 0.3899(2) 0.13699(18) 0.28641(15) 0.0208(5) Uani 1 2 d . . .
C1 C 0.7428(4) 0.1214(3) 0.0463(2) 0.0179(6) Uani 1 2 d . . .
C2 C 0.7927(4) 0.0503(3) 0.0024(2) 0.0198(7) Uani 1 2 d . . .
C3 C 0.8740(4) 0.0845(3) -0.0801(2) 0.0236(7) Uani 1 2 d . . .
C4 C 0.9054(4) 0.1905(3) -0.1183(2) 0.0227(7) Uani 1 2 d . . .
C5 C 0.8574(4) 0.2636(3) -0.0749(2) 0.0209(7) Uani 1 2 d . . .
C6 C 0.7767(4) 0.2278(3) 0.0081(2) 0.0194(6) Uani 1 2 d . . .
C7 C 0.7322(4) 0.4017(3) 0.0220(2) 0.0217(7) Uani 1 2 d . . .
C8 C 0.6459(4) 0.4456(3) 0.0891(2) 0.0233(7) Uani 1 2 d . . .
C9 C 0.8140(4) 0.5036(3) 0.1656(2) 0.0258(7) Uani 1 2 d . . .
C10 C 0.8836(4) 0.4768(3) 0.2525(2) 0.0256(7) Uani 1 2 d . . .
C11 C 0.8301(4) 0.4511(3) 0.4078(2) 0.0275(8) Uani 1 2 d . . .
C12 C 0.7081(4) 0.4190(3) 0.4807(3) 0.0306(8) Uani 1 2 d . . .
C13 C 0.5384(4) 0.2814(3) 0.5437(2) 0.0292(8) Uani 1 2 d . . .
C14 C 0.4976(4) 0.1800(3) 0.5348(2) 0.0265(8) Uani 1 2 d . . .
C15 C 0.3726(4) 0.1132(3) 0.4428(2) 0.0260(7) Uani 1 2 d . . .
C16 C 0.2884(4) 0.1437(3) 0.3599(2) 0.0221(7) Uani 1 2 d . . .
C17 C 0.3374(4) 0.1631(3) 0.2030(2) 0.0195(6) Uani 1 2 d . . .
C18 C 0.1938(4) 0.2027(3) 0.1841(2) 0.0240(7) Uani 1 2 d . . .
C19 C 0.1511(4) 0.2266(3) 0.0966(3) 0.0279(8) Uani 1 2 d . . .
C20 C 0.2501(4) 0.2122(3) 0.0283(2) 0.0271(8) Uani 1 2 d . . .
C21 C 0.3926(4) 0.1723(3) 0.0478(2) 0.0232(7) Uani 1 2 d . . .
C22 C 0.4368(4) 0.1466(3) 0.1348(2) 0.0190(6) Uani 1 2 d . . .
C23 C 0.6107(4) -0.0674(3) 0.1922(2) 0.0175(6) Uani 1 2 d . . .
C24 C 0.4860(4) -0.1074(3) 0.1736(2) 0.0208(7) Uani 1 2 d . . .
C25 C 0.4765(4) -0.2168(3) 0.1958(2) 0.0230(7) Uani 1 2 d . . .
C26 C 0.5913(4) -0.2849(3) 0.2366(2) 0.0222(7) Uani 1 2 d . . .
C27 C 0.7143(4) -0.2441(3) 0.2550(2) 0.0233(7) Uani 1 2 d . . .
C28 C 0.7250(4) -0.1361(3) 0.2338(2) 0.0206(7) Uani 1 2 d . . .
C29 C 1.0505(6) -0.1295(5) 0.4155(3) 0.0375(15) Uani 0.805(10) 2 d . . .
H2 H 0.77162 -0.02061 0.02841 0.0237 Uiso 1 2 calc R . .
H3 H 0.90734 0.03684 -0.1097 0.0283 Uiso 1 2 calc R . .
H4 H 0.95939 0.21333 -0.17392 0.0272 Uiso 1 2 calc R . .
H5 H 0.87898 0.33444 -0.10084 0.0251 Uiso 1 2 calc R . .
H7A H 0.68958 0.42852 -0.03583 0.0260 Uiso 1 2 calc R . .
H7B H 0.83413 0.42139 0.01359 0.0260 Uiso 1 2 calc R . .
H8A H 0.63209 0.5216 0.06187 0.0279 Uiso 1 2 calc R . .
H8B H 0.54907 0.41614 0.10336 0.0279 Uiso 1 2 calc R . .
H9A H 0.75859 0.57079 0.15358 0.0309 Uiso 1 2 calc R . .
H9B H 0.88989 0.50983 0.11679 0.0309 Uiso 1 2 calc R . .
H10A H 0.94029 0.41008 0.26418 0.0307 Uiso 1 2 calc R . .
H10B H 0.95001 0.53112 0.2493 0.0307 Uiso 1 2 calc R . .
H11A H 0.87202 0.51504 0.40832 0.0330 Uiso 1 2 calc R . .
H11B H 0.90769 0.39572 0.41713 0.0330 Uiso 1 2 calc R . .
H12A H 0.74389 0.40969 0.53885 0.0367 Uiso 1 2 calc R . .
H12B H 0.62807 0.47267 0.46997 0.0367 Uiso 1 2 calc R . .
H13A H 0.45455 0.33194 0.53319 0.0350 Uiso 1 2 calc R . .
H13B H 0.56732 0.26919 0.60402 0.0350 Uiso 1 2 calc R . .
H14A H 0.58336 0.13127 0.54138 0.0318 Uiso 1 2 calc R . .
H14B H 0.42202 0.14767 0.58165 0.0318 Uiso 1 2 calc R . .
H15A H 0.30535 0.08638 0.49597 0.0312 Uiso 1 2 calc R . .
H15B H 0.4461 0.05745 0.4415 0.0312 Uiso 1 2 calc R . .
H16A H 0.20893 0.09632 0.36904 0.0265 Uiso 1 2 calc R . .
H16B H 0.24598 0.2152 0.34707 0.0265 Uiso 1 2 calc R . .
H18 H 0.1272 0.21308 0.2292 0.0288 Uiso 1 2 calc R . .
H19 H 0.05519 0.25238 0.08383 0.0334 Uiso 1 2 calc R . .
H20 H 0.22103 0.22926 -0.02995 0.0325 Uiso 1 2 calc R . .
H21 H 0.45908 0.16255 0.0023 0.0279 Uiso 1 2 calc R . .
H24 H 0.40934 -0.06174 0.14643 0.0249 Uiso 1 2 calc R . .
H25 H 0.3934 -0.24398 0.18337 0.0276 Uiso 1 2 calc R . .
H26 H 0.5853 -0.35753 0.25132 0.0266 Uiso 1 2 calc R . .
H27 H 0.79104 -0.28977 0.28206 0.0279 Uiso 1 2 calc R . .
H28 H 0.8079 -0.10954 0.24709 0.0247 Uiso 1 2 calc R . .
H29A H 0.99959 -0.06443 0.41821 0.0449 Uiso 0.805(10) 2 calc R . .
H29B H 1.12225 -0.15003 0.46057 0.0449 Uiso 0.805(10) 2 calc R . .
Cl3A Cl 1.0907(17) -0.0746(7) 0.3179(10) 0.051(3) Uani 0.195(10) 2 d . . .
C29A C 1.112(2) -0.2056(15) 0.3884(18) 0.055(8) Uani 0.195(10) 2 d . . .
H29C H 1.16629 -0.24749 0.35523 0.0655 Uiso 0.195(10) 2 calc R . .
H29D H 1.16774 -0.20868 0.43852 0.0655 Uiso 0.195(10) 2 calc R . .
Cl2A Cl 0.9405(19) -0.2572(14) 0.4289(12) 0.063(4) Uani 0.195(10) 2 d . . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 As1 2.3289(10) yes . .
Au1 Cl1 2.2779(14) yes . .
As1 C1 1.936(3) yes . .
As1 C22 1.933(3) yes . .
As1 C23 1.929(3) yes . .
Cl2 C29 1.755(7) yes . .
Cl3 C29 1.741(6) yes . .
P1 F1 1.614(2) yes . .
P1 F2 1.630(2) yes . .
P1 F3 1.605(2) yes . .
P1 F4 1.598(2) yes . .
P1 F5 1.607(2) yes . .
P1 F6 1.592(2) yes . .
Na1 F1 2.547(3) yes . .
Na1 F2 2.306(3) yes . .
Na1 O2 2.536(3) yes . .
Na1 O3 2.413(3) yes . .
Na1 O4 2.391(3) yes . .
Na1 O5 2.544(3) yes . .
O1 C6 1.365(5) yes . .
O1 C7 1.431(4) yes . .
O2 C8 1.433(4) yes . .
O2 C9 1.427(5) yes . .
O3 C10 1.433(4) yes . .
O3 C11 1.429(5) yes . .
O4 C12 1.431(5) yes . .
O4 C13 1.427(4) yes . .
O5 C14 1.439(4) yes . .
O5 C15 1.423(5) yes . .
O6 C16 1.435(4) yes . .
O6 C17 1.369(4) yes . .
C1 C2 1.384(5) yes . .
C1 C6 1.401(5) yes . .
C2 C3 1.386(5) yes . .
C3 C4 1.389(5) yes . .
C4 C5 1.398(6) yes . .
C5 C6 1.390(4) yes . .
C7 C8 1.508(5) yes . .
C9 C10 1.488(5) yes . .
C11 C12 1.496(5) yes . .
C13 C14 1.495(6) yes . .
C15 C16 1.502(5) yes . .
C17 C18 1.395(5) yes . .
C17 C22 1.402(5) yes . .
C18 C19 1.398(6) yes . .
C19 C20 1.391(6) yes . .
C20 C21 1.388(5) yes . .
C21 C22 1.394(5) yes . .
C23 C24 1.390(5) yes . .
C23 C28 1.394(4) yes . .
C24 C25 1.401(5) yes . .
C25 C26 1.390(5) yes . .
C26 C27 1.381(5) yes . .
C27 C28 1.385(5) yes . .
Cl3A C29A 1.75(2) yes . .
C29A Cl2A 1.73(3) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C29A H29C 0.970 no . .
C29A H29D 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Au1 Cl1 178.40(3) yes . . .
Au1 As1 C1 112.07(12) yes . . .
Au1 As1 C22 118.69(12) yes . . .
Au1 As1 C23 112.27(10) yes . . .
C1 As1 C22 103.58(13) yes . . .
C1 As1 C23 103.42(15) yes . . .
C22 As1 C23 105.35(14) yes . . .
F1 P1 F2 88.47(12) yes . . .
F1 P1 F3 177.55(12) yes . . .
F1 P1 F4 90.96(13) yes . . .
F1 P1 F5 89.77(12) yes . . .
F1 P1 F6 90.18(12) yes . . .
F2 P1 F3 89.24(12) yes . . .
F2 P1 F4 179.29(12) yes . . .
F2 P1 F5 89.33(11) yes . . .
F2 P1 F6 89.84(11) yes . . .
F3 P1 F4 91.32(12) yes . . .
F3 P1 F5 89.32(12) yes . . .
F3 P1 F6 90.70(12) yes . . .
F4 P1 F5 90.25(11) yes . . .
F4 P1 F6 90.59(12) yes . . .
F5 P1 F6 179.16(13) yes . . .
F1 Na1 F2 55.32(8) yes . . .
F1 Na1 O2 98.52(8) yes . . .
F1 Na1 O3 79.94(10) yes . . .
F1 Na1 O4 83.93(9) yes . . .
F1 Na1 O5 86.28(9) yes . . .
F2 Na1 O2 80.07(9) yes . . .
F2 Na1 O3 119.89(9) yes . . .
F2 Na1 O4 131.41(10) yes . . .
F2 Na1 O5 81.64(9) yes . . .
O2 Na1 O3 68.25(9) yes . . .
O2 Na1 O4 136.77(11) yes . . .
O2 Na1 O5 153.72(11) yes . . .
O3 Na1 O4 69.79(9) yes . . .
O3 Na1 O5 137.86(11) yes . . .
O4 Na1 O5 69.27(9) yes . . .
P1 F1 Na1 102.61(12) yes . . .
P1 F2 Na1 112.80(13) yes . . .
C6 O1 C7 119.8(2) yes . . .
Na1 O2 C8 127.13(19) yes . . .
Na1 O2 C9 112.5(2) yes . . .
C8 O2 C9 111.6(2) yes . . .
Na1 O3 C10 108.6(2) yes . . .
Na1 O3 C11 111.84(19) yes . . .
C10 O3 C11 111.6(3) yes . . .
Na1 O4 C12 111.89(19) yes . . .
Na1 O4 C13 112.7(2) yes . . .
C12 O4 C13 113.5(3) yes . . .
Na1 O5 C14 108.8(2) yes . . .
Na1 O5 C15 130.2(2) yes . . .
C14 O5 C15 111.1(2) yes . . .
C16 O6 C17 118.0(2) yes . . .
As1 C1 C2 123.9(2) yes . . .
As1 C1 C6 116.1(3) yes . . .
C2 C1 C6 119.9(3) yes . . .
C1 C2 C3 120.2(3) yes . . .
C2 C3 C4 119.6(4) yes . . .
C3 C4 C5 121.3(3) yes . . .
C4 C5 C6 118.4(3) yes . . .
O1 C6 C1 114.2(3) yes . . .
O1 C6 C5 125.1(3) yes . . .
C1 C6 C5 120.6(3) yes . . .
O1 C7 C8 106.2(2) yes . . .
O2 C8 C7 112.7(3) yes . . .
O2 C9 C10 109.4(3) yes . . .
O3 C10 C9 108.9(3) yes . . .
O3 C11 C12 108.0(3) yes . . .
O4 C12 C11 106.7(3) yes . . .
O4 C13 C14 108.1(3) yes . . .
O5 C14 C13 108.9(3) yes . . .
O5 C15 C16 110.7(3) yes . . .
O6 C16 C15 107.8(3) yes . . .
O6 C17 C18 123.9(3) yes . . .
O6 C17 C22 116.2(3) yes . . .
C18 C17 C22 120.0(3) yes . . .
C17 C18 C19 119.3(3) yes . . .
C18 C19 C20 120.9(3) yes . . .
C19 C20 C21 119.4(3) yes . . .
C20 C21 C22 120.6(3) yes . . .
As1 C22 C17 120.2(2) yes . . .
As1 C22 C21 120.0(3) yes . . .
C17 C22 C21 119.8(3) yes . . .
As1 C23 C24 121.8(2) yes . . .
As1 C23 C28 118.2(3) yes . . .
C24 C23 C28 120.1(3) yes . . .
C23 C24 C25 119.7(3) yes . . .
C24 C25 C26 120.0(3) yes . . .
C25 C26 C27 119.7(3) yes . . .
C26 C27 C28 121.0(3) yes . . .
C23 C28 C27 119.6(3) yes . . .
Cl2 C29 Cl3 114.3(4) yes . . .
Cl3A C29A Cl2A 110.1(13) yes . . .
C1 C2 H2 119.891 no . . .
C3 C2 H2 119.910 no . . .
C2 C3 H3 120.215 no . . .
C4 C3 H3 120.214 no . . .
C3 C4 H4 119.355 no . . .
C5 C4 H4 119.359 no . . .
C4 C5 H5 120.805 no . . .
C6 C5 H5 120.809 no . . .
O1 C7 H7A 110.491 no . . .
O1 C7 H7B 110.492 no . . .
C8 C7 H7A 110.489 no . . .
C8 C7 H7B 110.497 no . . .
H7A C7 H7B 108.675 no . . .
O2 C8 H8A 109.054 no . . .
O2 C8 H8B 109.050 no . . .
C7 C8 H8A 109.045 no . . .
C7 C8 H8B 109.041 no . . .
H8A C8 H8B 107.813 no . . .
O2 C9 H9A 109.790 no . . .
O2 C9 H9B 109.786 no . . .
C10 C9 H9A 109.788 no . . .
C10 C9 H9B 109.783 no . . .
H9A C9 H9B 108.237 no . . .
O3 C10 H10A 109.913 no . . .
O3 C10 H10B 109.910 no . . .
C9 C10 H10A 109.919 no . . .
C9 C10 H10B 109.913 no . . .
H10A C10 H10B 108.312 no . . .
O3 C11 H11A 110.092 no . . .
O3 C11 H11B 110.091 no . . .
C12 C11 H11A 110.096 no . . .
C12 C11 H11B 110.097 no . . .
H11A C11 H11B 108.429 no . . .
O4 C12 H12A 110.388 no . . .
O4 C12 H12B 110.387 no . . .
C11 C12 H12A 110.394 no . . .
C11 C12 H12B 110.395 no . . .
H12A C12 H12B 108.616 no . . .
O4 C13 H13A 110.093 no . . .
O4 C13 H13B 110.083 no . . .
C14 C13 H13A 110.087 no . . .
C14 C13 H13B 110.082 no . . .
H13A C13 H13B 108.422 no . . .
O5 C14 H14A 109.907 no . . .
O5 C14 H14B 109.905 no . . .
C13 C14 H14A 109.906 no . . .
C13 C14 H14B 109.906 no . . .
H14A C14 H14B 108.314 no . . .
O5 C15 H15A 109.506 no . . .
O5 C15 H15B 109.512 no . . .
C16 C15 H15A 109.517 no . . .
C16 C15 H15B 109.509 no . . .
H15A C15 H15B 108.074 no . . .
O6 C16 H16A 110.157 no . . .
O6 C16 H16B 110.143 no . . .
C15 C16 H16A 110.158 no . . .
C15 C16 H16B 110.159 no . . .
H16A C16 H16B 108.460 no . . .
C17 C18 H18 120.343 no . . .
C19 C18 H18 120.334 no . . .
C18 C19 H19 119.541 no . . .
C20 C19 H19 119.538 no . . .
C19 C20 H20 120.299 no . . .
C21 C20 H20 120.287 no . . .
C20 C21 H21 119.714 no . . .
C22 C21 H21 119.717 no . . .
C23 C24 H24 120.146 no . . .
C25 C24 H24 120.153 no . . .
C24 C25 H25 120.019 no . . .
C26 C25 H25 120.017 no . . .
C25 C26 H26 120.138 no . . .
C27 C26 H26 120.136 no . . .
C26 C27 H27 119.514 no . . .
C28 C27 H27 119.512 no . . .
C23 C28 H28 120.225 no . . .
C27 C28 H28 120.221 no . . .
Cl2 C29 H29A 108.689 no . . .
Cl2 C29 H29B 108.689 no . . .
Cl3 C29 H29A 108.681 no . . .
Cl3 C29 H29B 108.680 no . . .
H29A C29 H29B 107.604 no . . .
Cl3A C29A H29C 109.643 no . . .
Cl3A C29A H29D 109.640 no . . .
H29C C29A H29D 108.165 no . . .
H29C C29A Cl2A 109.646 no . . .
H29D C29A Cl2A 109.638 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 As1 C1 C2 119.9(2) no . . . .
Au1 As1 C1 C6 -57.9(2) no . . . .
Au1 As1 C22 C17 -36.0(3) no . . . .
Au1 As1 C22 C21 146.83(18) no . . . .
Au1 As1 C23 C24 143.90(19) no . . . .
Au1 As1 C23 C28 -35.9(2) no . . . .
C1 As1 C22 C17 -161.0(2) no . . . .
C1 As1 C22 C21 21.9(3) no . . . .
C22 As1 C1 C2 -111.0(2) no . . . .
C22 As1 C1 C6 71.2(2) no . . . .
C1 As1 C23 C24 -95.1(2) no . . . .
C1 As1 C23 C28 85.1(2) no . . . .
C23 As1 C1 C2 -1.2(3) no . . . .
C23 As1 C1 C6 -179.1(2) no . . . .
C22 As1 C23 C24 13.3(3) no . . . .
C22 As1 C23 C28 -166.5(2) no . . . .
C23 As1 C22 C17 90.7(3) no . . . .
C23 As1 C22 C21 -86.4(2) no . . . .
F1 P1 F2 Na1 -8.30(10) no . . . .
F2 P1 F1 Na1 7.09(9) no . . . .
F4 P1 F1 Na1 -172.48(9) no . . . .
F5 P1 F1 Na1 -82.24(11) no . . . .
F6 P1 F1 Na1 96.93(11) no . . . .
F3 P1 F2 Na1 170.82(10) no . . . .
F5 P1 F2 Na1 81.48(12) no . . . .
F6 P1 F2 Na1 -98.48(12) no . . . .
F1 Na1 F2 P1 6.39(8) no . . . .
F2 Na1 F1 P1 -6.09(7) no . . . .
F1 Na1 O2 C8 -68.21(19) no . . . .
F1 Na1 O2 C9 76.34(14) no . . . .
O2 Na1 F1 P1 65.50(11) no . . . .
F1 Na1 O3 C10 -134.98(12) no . . . .
F1 Na1 O3 C11 101.47(14) no . . . .
O3 Na1 F1 P1 131.49(10) no . . . .
F1 Na1 O4 C12 -61.73(14) no . . . .
F1 Na1 O4 C13 67.65(15) no . . . .
O4 Na1 F1 P1 -158.03(10) no . . . .
F1 Na1 O5 C14 -97.91(14) no . . . .
F1 Na1 O5 C15 120.24(17) no . . . .
O5 Na1 F1 P1 -88.50(11) no . . . .
F2 Na1 O2 C8 -15.83(18) no . . . .
F2 Na1 O2 C9 128.73(14) no . . . .
O2 Na1 F2 P1 -101.31(11) no . . . .
F2 Na1 O3 C10 -95.19(14) no . . . .
F2 Na1 O3 C11 141.26(13) no . . . .
O3 Na1 F2 P1 -43.62(14) no . . . .
F2 Na1 O4 C12 -92.78(16) no . . . .
F2 Na1 O4 C13 36.6(2) no . . . .
O4 Na1 F2 P1 44.98(15) no . . . .
F2 Na1 O5 C14 -153.38(14) no . . . .
F2 Na1 O5 C15 64.76(17) no . . . .
O5 Na1 F2 P1 97.64(11) no . . . .
O2 Na1 O3 C10 -31.52(11) no . . . .
O2 Na1 O3 C11 -155.07(16) no . . . .
O3 Na1 O2 C8 -143.74(19) no . . . .
O3 Na1 O2 C9 0.81(12) no . . . .
O2 Na1 O4 C12 34.3(2) no . . . .
O2 Na1 O4 C13 163.63(12) no . . . .
O4 Na1 O2 C8 -158.40(16) no . . . .
O4 Na1 O2 C9 -13.8(2) no . . . .
O2 Na1 O5 C14 160.35(17) no . . . .
O2 Na1 O5 C15 18.5(3) no . . . .
O5 Na1 O2 C8 30.7(3) no . . . .
O5 Na1 O2 C9 175.26(16) no . . . .
O3 Na1 O4 C12 19.76(13) no . . . .
O3 Na1 O4 C13 149.13(16) no . . . .
O4 Na1 O3 C10 137.84(14) no . . . .
O4 Na1 O3 C11 14.29(13) no . . . .
O3 Na1 O5 C14 -27.3(2) no . . . .
O3 Na1 O5 C15 -169.20(14) no . . . .
O5 Na1 O3 C10 152.14(12) no . . . .
O5 Na1 O3 C11 28.6(2) no . . . .
O4 Na1 O5 C14 -12.99(12) no . . . .
O4 Na1 O5 C15 -154.85(19) no . . . .
O5 Na1 O4 C12 -150.04(16) no . . . .
O5 Na1 O4 C13 -20.66(13) no . . . .
C6 O1 C7 C8 172.1(2) no . . . .
C7 O1 C6 C1 -171.1(3) no . . . .
C7 O1 C6 C5 8.7(5) no . . . .
Na1 O2 C8 C7 -125.1(2) no . . . .
Na1 O2 C9 C10 28.9(3) no . . . .
C8 O2 C9 C10 179.1(2) no . . . .
C9 O2 C8 C7 90.1(3) no . . . .
Na1 O3 C10 C9 60.5(3) no . . . .
Na1 O3 C11 C12 -45.0(3) no . . . .
C10 O3 C11 C12 -166.9(3) no . . . .
C11 O3 C10 C9 -175.8(3) no . . . .
Na1 O4 C12 C11 -49.6(3) no . . . .
Na1 O4 C13 C14 51.6(3) no . . . .
C12 O4 C13 C14 -179.9(2) no . . . .
C13 O4 C12 C11 -178.6(2) no . . . .
Na1 O5 C14 C13 43.5(3) no . . . .
Na1 O5 C15 C16 -51.0(4) no . . . .
C14 O5 C15 C16 167.8(2) no . . . .
C15 O5 C14 C13 -166.9(2) no . . . .
C16 O6 C17 C18 4.6(4) no . . . .
C16 O6 C17 C22 -174.6(3) no . . . .
C17 O6 C16 C15 -179.1(2) no . . . .
As1 C1 C2 C3 -178.9(2) no . . . .
As1 C1 C6 O1 -0.7(4) no . . . .
As1 C1 C6 C5 179.4(2) no . . . .
C2 C1 C6 O1 -178.7(3) no . . . .
C2 C1 C6 C5 1.5(5) no . . . .
C6 C1 C2 C3 -1.2(5) no . . . .
C1 C2 C3 C4 0.2(5) no . . . .
C2 C3 C4 C5 0.5(5) no . . . .
C3 C4 C5 C6 -0.1(5) no . . . .
C4 C5 C6 O1 179.3(3) no . . . .
C4 C5 C6 C1 -0.9(5) no . . . .
O1 C7 C8 O2 69.8(3) no . . . .
O2 C9 C10 O3 -60.1(4) no . . . .
O3 C11 C12 O4 63.0(3) no . . . .
O4 C13 C14 O5 -64.5(3) no . . . .
O5 C15 C16 O6 84.7(3) no . . . .
O6 C17 C18 C19 -179.8(3) no . . . .
O6 C17 C22 As1 3.6(4) no . . . .
O6 C17 C22 C21 -179.2(3) no . . . .
C18 C17 C22 As1 -175.6(3) no . . . .
C18 C17 C22 C21 1.5(5) no . . . .
C22 C17 C18 C19 -0.6(5) no . . . .
C17 C18 C19 C20 -0.6(5) no . . . .
C18 C19 C20 C21 0.9(5) no . . . .
C19 C20 C21 C22 0.0(5) no . . . .
C20 C21 C22 As1 176.0(3) no . . . .
C20 C21 C22 C17 -1.2(5) no . . . .
As1 C23 C24 C25 179.6(2) no . . . .
As1 C23 C28 C27 -179.3(2) no . . . .
C24 C23 C28 C27 0.9(5) no . . . .
C28 C23 C24 C25 -0.6(5) no . . . .
C23 C24 C25 C26 0.1(5) no . . . .
C24 C25 C26 C27 0.1(5) no . . . .
C25 C26 C27 C28 0.2(5) no . . . .
C26 C27 C28 C23 -0.7(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 Na1 3.387(2) no . .
Au1 O1 3.361(2) no . .
Au1 O6 3.277(3) no . .
As1 O1 2.857(2) no . .
As1 O6 3.011(3) no . .
Cl1 Na1 3.068(2) no . .
Cl1 O4 3.453(3) no . .
Na1 F5 3.516(2) no . .
F1 C12 3.470(5) no . .
F1 C13 3.571(4) no . .
F2 O6 3.052(3) no . .
F2 C8 3.239(4) no . .
F2 C16 3.153(4) no . .
F2 C17 3.297(5) no . .
F2 C18 3.572(5) no . .
F5 O2 3.191(3) no . .
F5 C8 3.074(4) no . .
F6 O5 3.409(3) no . .
F6 C16 3.442(5) no . .
O1 O2 2.904(4) no . .
O1 C21 3.554(5) no . .
O1 C22 3.252(4) no . .
O5 O6 3.044(4) no . .
C1 C4 2.768(5) no . .
C1 C21 3.210(5) no . .
C2 C5 2.799(5) no . .
C2 C23 3.239(4) no . .
C3 C6 2.780(6) no . .
C5 C7 2.885(6) no . .
C6 C21 3.586(5) no . .
C6 C22 3.554(5) no . .
C7 C9 3.187(6) no . .
C16 C18 2.824(5) no . .
C17 C20 2.796(5) no . .
C18 C21 2.791(5) no . .
C19 C22 2.780(5) no . .
C22 C24 3.264(5) no . .
C23 C26 2.784(5) no . .
C24 C27 2.775(5) no . .
C25 C28 2.783(6) no . .
F1 C12 3.599(5) no . 2_666
F1 C26 3.522(4) no . 1_565
F3 C5 3.396(4) no . 2_665
F3 C7 3.272(4) no . 2_665
F3 C9 3.554(5) no . 1_455
F3 C10 2.931(4) no . 1_455
F4 C4 3.492(4) no . 2_665
F4 C5 3.350(4) no . 2_665
F4 C10 3.571(5) no . 1_455
F4 C25 3.576(4) no . 1_565
F5 C5 3.542(4) no . 2_665
F5 C7 3.575(4) no . 2_665
F5 C25 3.244(5) no . 1_565
F5 C26 3.139(5) no . 1_565
F6 C10 3.297(4) no . 1_455
F6 C11 3.484(4) no . 1_455
O3 C26 3.468(4) no . 1_565
C2 C3 3.520(5) no . 2_755
C3 C2 3.520(5) no . 2_755
C4 F4 3.492(4) no . 2_665
C5 F3 3.396(4) no . 2_665
C5 F4 3.350(4) no . 2_665
C5 F5 3.542(4) no . 2_665
C7 F3 3.272(4) no . 2_665
C7 F5 3.575(4) no . 2_665
C9 F3 3.554(5) no . 1_655
C10 F3 2.931(4) no . 1_655
C10 F4 3.571(5) no . 1_655
C10 F6 3.297(4) no . 1_655
C11 F6 3.484(4) no . 1_655
C12 F1 3.599(5) no . 2_666
C13 C26 3.569(6) no . 2_656
C25 F4 3.576(4) no . 1_545
C25 F5 3.244(5) no . 1_545
C26 F1 3.522(4) no . 1_545
C26 F5 3.139(5) no . 1_545
C26 O3 3.468(4) no . 1_545
C26 C13 3.569(6) no . 2_656
C27 Cl2A 3.54(2) no . .
Cl2A C27 3.54(2) no . .
Au1 H28 3.2472 no . .
As1 H2 3.0346 no . .
As1 H21 2.9529 no . .
As1 H24 2.9921 no . .
As1 H28 2.9151 no . .
Cl1 H10A 3.2491 no . .
Cl1 H11B 3.4461 no . .
Cl1 H14A 3.4592 no . .
P1 H8B 3.5272 no . .
P1 H16B 3.3832 no . .
Na1 H8B 3.4626 no . .
Na1 H10A 3.2227 no . .
Na1 H11B 3.4468 no . .
Na1 H12B 3.3862 no . .
Na1 H13A 3.3810 no . .
Na1 H14A 3.5140 no . .
F1 H12B 2.9039 no . .
F1 H13A 3.0132 no . .
F2 H8B 2.5682 no . .
F2 H16B 2.5455 no . .
F2 H18 3.5291 no . .
F3 H8B 3.5142 no . .
F3 H16B 3.5537 no . .
F3 H18 3.4966 no . .
F5 H8A 2.8052 no . .
F5 H8B 2.7760 no . .
F5 H9A 3.1510 no . .
F6 H16B 2.5095 no . .
O1 H5 2.6707 no . .
O1 H8A 3.1853 no . .
O1 H8B 2.4702 no . .
O1 H21 3.4050 no . .
O2 H7A 3.2716 no . .
O2 H7B 2.6065 no . .
O2 H10A 2.5862 no . .
O2 H10B 3.2184 no . .
O3 H9A 2.5785 no . .
O3 H9B 3.2163 no . .
O3 H12A 3.2126 no . .
O3 H12B 2.5504 no . .
O4 H11A 3.1964 no . .
O4 H11B 2.5241 no . .
O4 H14A 2.5353 no . .
O4 H14B 3.2062 no . .
O5 H13A 2.5592 no . .
O5 H13B 3.2279 no . .
O5 H16A 3.2053 no . .
O5 H16B 2.4697 no . .
O6 H15A 3.1755 no . .
O6 H15B 2.4106 no . .
O6 H18 2.6484 no . .
C1 H3 3.2410 no . .
C1 H5 3.2663 no . .
C1 H21 2.7090 no . .
C2 H4 3.2342 no . .
C2 H21 3.2861 no . .
C3 H5 3.2681 no . .
C4 H2 3.2379 no . .
C5 H3 3.2660 no . .
C5 H7A 2.8000 no . .
C5 H7B 2.8911 no . .
C6 H2 3.2503 no . .
C6 H4 3.2337 no . .
C6 H7A 2.6290 no . .
C6 H7B 2.7250 no . .
C6 H21 3.1062 no . .
C7 H5 2.6169 no . .
C7 H9A 3.5924 no . .
C7 H9B 2.9377 no . .
C8 H9A 2.5593 no . .
C8 H9B 2.5728 no . .
C9 H7B 2.9470 no . .
C9 H8A 2.3864 no . .
C9 H8B 3.1391 no . .
C10 H11A 2.6699 no . .
C10 H11B 2.4852 no . .
C11 H10A 2.6006 no . .
C11 H10B 2.5407 no . .
C12 H13A 2.6050 no . .
C12 H13B 2.6032 no . .
C13 H12A 2.6210 no . .
C13 H12B 2.6016 no . .
C14 H15A 2.4694 no . .
C14 H15B 2.6442 no . .
C15 H14A 2.6615 no . .
C15 H14B 2.4773 no . .
C16 H18 2.5262 no . .
C17 H16A 2.6520 no . .
C17 H16B 2.6401 no . .
C17 H19 3.2479 no . .
C17 H21 3.2566 no . .
C17 H24 3.4284 no . .
C18 H16A 2.8009 no . .
C18 H16B 2.7252 no . .
C18 H20 3.2646 no . .
C19 H21 3.2391 no . .
C20 H18 3.2639 no . .
C21 H19 3.2376 no . .
C21 H24 3.0056 no . .
C22 H18 3.2634 no . .
C22 H20 3.2551 no . .
C22 H24 2.7740 no . .
C23 H2 2.7471 no . .
C23 H25 3.2528 no . .
C23 H27 3.2399 no . .
C24 H2 3.3001 no . .
C24 H26 3.2572 no . .
C24 H28 3.2522 no . .
C25 H27 3.2340 no . .
C26 H24 3.2556 no . .
C26 H28 3.2443 no . .
C27 H25 3.2358 no . .
C28 H2 3.0927 no . .
C28 H24 3.2523 no . .
C28 H26 3.2445 no . .
H2 H3 2.3179 no . .
H2 H21 3.5777 no . .
H2 H28 3.2959 no . .
H3 H4 2.3130 no . .
H4 H5 2.3304 no . .
H5 H7A 2.4116 no . .
H5 H7B 2.4494 no . .
H7A H8A 2.2930 no . .
H7A H8B 2.3948 no . .
H7B H8A 2.4110 no . .
H7B H8B 2.8277 no . .
H7B H9A 3.4446 no . .
H7B H9B 2.4261 no . .
H8A H9A 2.2254 no . .
H8A H9B 2.5577 no . .
H8B H9A 3.2579 no . .
H8B H9B 3.4905 no . .
H9A H10A 2.8178 no . .
H9A H10B 2.3330 no . .
H9B H10A 2.3344 no . .
H9B H10B 2.3269 no . .
H10A H11A 3.0503 no . .
H10A H11B 2.3490 no . .
H10B H11A 2.4840 no . .
H10B H11B 2.6761 no . .
H11A H12A 2.3333 no . .
H11A H12B 2.3685 no . .
H11B H12A 2.3651 no . .
H11B H12B 2.8297 no . .
H12A H13A 2.9296 no . .
H12A H13B 2.4610 no . .
H12B H13A 2.4417 no . .
H12B H13B 2.8970 no . .
H13A H14A 2.8244 no . .
H13A H14B 2.3683 no . .
H13B H14A 2.3664 no . .
H13B H14B 2.3153 no . .
H14A H15A 2.8592 no . .
H14A H15B 2.5822 no . .
H14B H15A 2.1924 no . .
H14B H15B 2.8436 no . .
H15A H16A 2.2264 no . .
H15A H16B 2.4891 no . .
H15B H16A 2.4817 no . .
H15B H16B 2.8031 no . .
H16A H18 2.3902 no . .
H16B H18 2.2525 no . .
H18 H19 2.3260 no . .
H19 H20 2.3190 no . .
H20 H21 2.3182 no . .
H21 H24 3.1442 no . .
H24 H25 2.3334 no . .
H25 H26 2.3223 no . .
H26 H27 2.3060 no . .
H27 H28 2.3116 no . .
Cl1 H16A 3.1770 no . 1_655
Cl1 H16B 3.5220 no . 1_655
Cl1 H18 3.0654 no . 1_655
Cl1 H29A 3.1001 no . .
Cl2 H27 3.2747 no . .
Cl2 H28 3.2022 no . .
Cl3 H28 3.3189 no . .
P1 H5 3.4647 no . 2_665
P1 H7A 3.4657 no . 2_665
P1 H10A 3.5263 no . 1_455
P1 H10B 3.2850 no . 1_455
P1 H26 3.4432 no . 1_565
F1 H12A 3.0267 no . 2_666
F1 H12B 3.2510 no . 2_666
F1 H26 2.7243 no . 1_565
F3 H5 2.5608 no . 2_665
F3 H7A 2.5429 no . 2_665
F3 H7B 3.1361 no . 2_665
F3 H9B 3.1182 no . 1_455
F3 H10A 2.5933 no . 1_455
F3 H10B 2.4970 no . 1_455
F4 H4 3.1557 no . 2_665
F4 H5 2.9023 no . 2_665
F4 H10B 2.7129 no . 1_455
F4 H11A 3.5631 no . 1_455
F4 H12A 2.9396 no . 2_666
F4 H25 2.8718 no . 1_565
F4 H26 3.4633 no . 1_565
F5 H5 3.1856 no . 2_665
F5 H7A 2.6294 no . 2_665
F5 H25 2.7120 no . 1_565
F5 H26 2.4986 no . 1_565
F6 H10A 2.7795 no . 1_455
F6 H10B 2.9675 no . 1_455
F6 H11A 3.4476 no . 1_455
F6 H11B 2.7759 no . 1_455
O1 H19 3.0633 no . 1_655
O3 H26 2.7458 no . 1_565
O3 H27 3.1020 no . 1_565
O5 H15B 3.4547 no . 2_656
C2 H3 3.2846 no . 2_755
C2 H24 3.0827 no . 2_655
C3 H2 3.3823 no . 2_755
C3 H24 2.9533 no . 2_655
C3 H25 3.2883 no . 2_655
C4 H20 3.4631 no . 1_655
C4 H24 3.5985 no . 2_655
C4 H25 2.9545 no . 2_655
C4 H28 3.4848 no . 2_755
C5 H19 3.1847 no . 1_655
C5 H20 3.4190 no . 1_655
C5 H25 3.0646 no . 2_655
C6 H19 2.9943 no . 1_655
C6 H25 3.4669 no . 2_655
C7 H19 3.4602 no . 1_655
C8 H7A 3.4142 no . 2_665
C8 H8A 3.5492 no . 2_665
C8 H8B 3.5504 no . 2_665
C9 H5 3.5355 no . 2_765
C9 H20 3.5202 no . 2_665
C9 H26 3.1935 no . 1_565
C10 H5 3.5514 no . 2_765
C10 H26 3.3745 no . 1_565
C10 H27 3.3583 no . 1_565
C11 H27 3.3929 no . 1_565
C12 H12B 3.4212 no . 2_666
C12 H13A 3.5006 no . 2_666
C13 H12B 3.4764 no . 2_666
C14 H15B 3.0946 no . 2_656
C15 H14A 3.2083 no . 2_656
C15 H15B 2.9199 no . 2_656
C19 H3 3.5560 no . 2_655
C20 H2 3.0229 no . 2_655
C20 H3 3.5237 no . 2_655
C20 H8A 3.5867 no . 2_665
C20 H9A 3.3399 no . 2_665
C21 H2 3.2113 no . 2_655
C23 H14B 3.3564 no . 2_656
C24 H13B 3.4659 no . 2_656
C24 H21 3.0933 no . 2_655
C25 H13B 2.9923 no . 2_656
C25 H21 2.9741 no . 2_655
C26 H9A 2.9431 no . 1_545
C26 H13A 3.4645 no . 2_656
C26 H13B 2.8405 no . 2_656
C26 H20 3.4056 no . 2_655
C27 H4 3.1198 no . 2_755
C27 H9A 3.3642 no . 1_545
C27 H10B 3.5905 no . 1_545
C27 H13A 3.4024 no . 2_656
C27 H13B 3.1878 no . 2_656
C27 H14B 3.3535 no . 2_656
C27 H20 3.4865 no . 2_655
C28 H4 3.1459 no . 2_755
C28 H14B 3.0466 no . 2_656
C29 H28 3.5520 no . .
H2 C3 3.3823 no . 2_755
H2 C20 3.0229 no . 2_655
H2 C21 3.2113 no . 2_655
H2 H3 3.2707 no . 2_755
H2 H20 2.7929 no . 2_655
H2 H21 3.1203 no . 2_655
H2 H24 3.1827 no . 2_655
H3 C2 3.2846 no . 2_755
H3 C19 3.5560 no . 2_655
H3 C20 3.5237 no . 2_655
H3 H2 3.2707 no . 2_755
H3 H24 2.9694 no . 2_655
H3 H28 3.2028 no . 2_755
H4 F4 3.1557 no . 2_665
H4 C27 3.1198 no . 2_755
H4 C28 3.1459 no . 2_755
H4 H10B 3.3773 no . 2_765
H4 H20 3.5167 no . 1_655
H4 H25 3.2195 no . 2_655
H4 H27 2.7503 no . 2_755
H4 H28 2.8139 no . 2_755
H5 P1 3.4647 no . 2_665
H5 F3 2.5608 no . 2_665
H5 F4 2.9023 no . 2_665
H5 F5 3.1856 no . 2_665
H5 C9 3.5355 no . 2_765
H5 C10 3.5514 no . 2_765
H5 H9A 3.5519 no . 2_765
H5 H9B 3.0175 no . 2_765
H5 H10B 2.8406 no . 2_765
H5 H19 3.2845 no . 1_655
H5 H20 3.4495 no . 1_655
H5 H25 3.3913 no . 2_655
H7A P1 3.4657 no . 2_665
H7A F3 2.5429 no . 2_665
H7A F5 2.6294 no . 2_665
H7A C8 3.4142 no . 2_665
H7A H8A 2.9916 no . 2_665
H7A H8B 2.9122 no . 2_665
H7B F3 3.1361 no . 2_665
H7B H9B 3.0793 no . 2_765
H7B H19 2.9131 no . 1_655
H8A C8 3.5492 no . 2_665
H8A C20 3.5867 no . 2_665
H8A H7A 2.9916 no . 2_665
H8A H8A 3.4424 no . 2_665
H8A H8B 3.0661 no . 2_665
H8A H20 3.5629 no . 2_665
H8B C8 3.5504 no . 2_665
H8B H7A 2.9122 no . 2_665
H8B H8A 3.0661 no . 2_665
H8B H8B 3.4449 no . 2_665
H9A C20 3.3399 no . 2_665
H9A C26 2.9431 no . 1_565
H9A C27 3.3642 no . 1_565
H9A H5 3.5519 no . 2_765
H9A H20 2.7494 no . 2_665
H9A H26 2.4673 no . 1_565
H9A H27 3.2369 no . 1_565
H9B F3 3.1182 no . 1_655
H9B H5 3.0175 no . 2_765
H9B H7B 3.0793 no . 2_765
H9B H20 3.4208 no . 2_665
H10A P1 3.5263 no . 1_655
H10A F3 2.5933 no . 1_655
H10A F6 2.7795 no . 1_655
H10A H18 3.2120 no . 1_655
H10B P1 3.2850 no . 1_655
H10B F3 2.4970 no . 1_655
H10B F4 2.7129 no . 1_655
H10B F6 2.9675 no . 1_655
H10B C27 3.5905 no . 1_565
H10B H4 3.3773 no . 2_765
H10B H5 2.8406 no . 2_765
H10B H26 3.5380 no . 1_565
H10B H27 2.8830 no . 1_565
H11A F4 3.5631 no . 1_655
H11A F6 3.4476 no . 1_655
H11A H27 2.8082 no . 1_565
H11B F6 2.7759 no . 1_655
H12A F1 3.0267 no . 2_666
H12A F4 2.9396 no . 2_666
H12B F1 3.2510 no . 2_666
H12B C12 3.4212 no . 2_666
H12B C13 3.4764 no . 2_666
H12B H12B 2.5788 no . 2_666
H12B H13A 2.6614 no . 2_666
H12B H26 3.4827 no . 1_565
H13A C12 3.5006 no . 2_666
H13A C26 3.4645 no . 2_656
H13A C27 3.4024 no . 2_656
H13A H12B 2.6614 no . 2_666
H13A H26 3.5158 no . 2_656
H13A H27 3.4128 no . 2_656
H13B C24 3.4659 no . 2_656
H13B C25 2.9923 no . 2_656
H13B C26 2.8405 no . 2_656
H13B C27 3.1878 no . 2_656
H13B H25 3.3129 no . 2_656
H13B H26 3.0832 no . 2_656
H14A C15 3.2083 no . 2_656
H14A H15A 3.2434 no . 2_656
H14A H15B 2.4929 no . 2_656
H14A H16A 3.4157 no . 2_656
H14B C23 3.3564 no . 2_656
H14B C27 3.3535 no . 2_656
H14B C28 3.0466 no . 2_656
H14B H15B 3.0428 no . 2_656
H14B H28 3.1766 no . 2_656
H15A H14A 3.2434 no . 2_656
H15A H15B 2.8842 no . 2_656
H15B O5 3.4547 no . 2_656
H15B C14 3.0946 no . 2_656
H15B C15 2.9199 no . 2_656
H15B H14A 2.4929 no . 2_656
H15B H14B 3.0428 no . 2_656
H15B H15A 2.8842 no . 2_656
H15B H15B 2.2297 no . 2_656
H16A Cl1 3.1770 no . 1_455
H16A H14A 3.4157 no . 2_656
H16B Cl1 3.5220 no . 1_455
H18 Cl1 3.0654 no . 1_455
H18 H10A 3.2120 no . 1_455
H19 O1 3.0633 no . 1_455
H19 C5 3.1847 no . 1_455
H19 C6 2.9943 no . 1_455
H19 C7 3.4602 no . 1_455
H19 H5 3.2845 no . 1_455
H19 H7B 2.9131 no . 1_455
H20 C4 3.4631 no . 1_455
H20 C5 3.4190 no . 1_455
H20 C9 3.5202 no . 2_665
H20 C26 3.4056 no . 2_655
H20 C27 3.4865 no . 2_655
H20 H2 2.7929 no . 2_655
H20 H4 3.5167 no . 1_455
H20 H5 3.4495 no . 1_455
H20 H8A 3.5629 no . 2_665
H20 H9A 2.7494 no . 2_665
H20 H9B 3.4208 no . 2_665
H21 C24 3.0933 no . 2_655
H21 C25 2.9741 no . 2_655
H21 H2 3.1203 no . 2_655
H21 H24 3.1820 no . 2_655
H21 H25 2.9844 no . 2_655
H24 C2 3.0827 no . 2_655
H24 C3 2.9533 no . 2_655
H24 C4 3.5985 no . 2_655
H24 H2 3.1827 no . 2_655
H24 H3 2.9694 no . 2_655
H24 H21 3.1820 no . 2_655
H25 F4 2.8718 no . 1_545
H25 F5 2.7120 no . 1_545
H25 C3 3.2883 no . 2_655
H25 C4 2.9545 no . 2_655
H25 C5 3.0646 no . 2_655
H25 C6 3.4669 no . 2_655
H25 H4 3.2195 no . 2_655
H25 H5 3.3913 no . 2_655
H25 H13B 3.3129 no . 2_656
H25 H21 2.9844 no . 2_655
H26 P1 3.4432 no . 1_545
H26 F1 2.7243 no . 1_545
H26 F4 3.4633 no . 1_545
H26 F5 2.4986 no . 1_545
H26 O3 2.7458 no . 1_545
H26 C9 3.1935 no . 1_545
H26 C10 3.3745 no . 1_545
H26 H9A 2.4673 no . 1_545
H26 H10B 3.5380 no . 1_545
H26 H12B 3.4827 no . 1_545
H26 H13A 3.5158 no . 2_656
H26 H13B 3.0832 no . 2_656
H27 Cl2 3.2747 no . .
H27 O3 3.1020 no . 1_545
H27 C10 3.3583 no . 1_545
H27 C11 3.3929 no . 1_545
H27 H4 2.7503 no . 2_755
H27 H9A 3.2369 no . 1_545
H27 H10B 2.8830 no . 1_545
H27 H11A 2.8082 no . 1_545
H27 H13A 3.4128 no . 2_656
H27 Cl2A 2.9697 no . .
H28 Cl2 3.2022 no . .
H28 Cl3 3.3189 no . .
H28 C4 3.4848 no . 2_755
H28 C29 3.5520 no . .
H28 H3 3.2028 no . 2_755
H28 H4 2.8139 no . 2_755
H28 H14B 3.1766 no . 2_656
H28 H29A 3.5936 no . .
H28 Cl3A 3.0348 no . .
H28 Cl2A 3.1826 no . .
H29A Cl1 3.1001 no . .
H29A H28 3.5936 no . .
Cl3A H28 3.0348 no . .
Cl2A H27 2.9697 no . .
Cl2A H28 3.1826 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2034457'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H25 As O4'
_chemical_formula_moiety         'C24 H25 As O4'
_chemical_formula_weight         452.38
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.303(2)
_cell_length_b                   20.735(2)
_cell_length_c                   9.1248(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.263(6)
_cell_angle_gamma                90.0000
_cell_volume                     2183.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6284
_cell_measurement_theta_min      6.37
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.240
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936.00
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_T_max  0.684

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            15457
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_theta_max         27.204
_diffrn_reflns_theta_min         6.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4766
_reflns_number_gt                4273
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0875
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4766
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0466P)²+1.3586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.46
_refine_diff_density_min         -0.51
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.22215(2) 0.09258(2) 0.32101(2) 0.01668(9) Uani 1 4 d . . .
O1 O 0.30944(14) 0.22077(7) 0.4138(2) 0.0268(3) Uani 1 4 d . . .
O2 O 0.09397(15) 0.29096(9) 0.3201(2) 0.0355(4) Uani 1 4 d . . .
O3 O -0.11460(16) 0.18852(9) 0.4163(2) 0.0355(4) Uani 1 4 d . . .
O4 O 0.05966(13) 0.07174(9) 0.49739(18) 0.0279(4) Uani 1 4 d . . .
C1 C 0.37313(17) 0.12681(10) 0.3232(2) 0.0182(4) Uani 1 4 d . . .
C2 C 0.45428(18) 0.09405(10) 0.2731(2) 0.0186(4) Uani 1 4 d . . .
C3 C 0.55255(18) 0.12644(11) 0.2617(3) 0.0233(4) Uani 1 4 d . . .
C4 C 0.56911(19) 0.19184(12) 0.3000(3) 0.0270(5) Uani 1 4 d . . .
C5 C 0.4894(2) 0.22600(11) 0.3512(3) 0.0266(5) Uani 1 4 d . . .
C6 C 0.39249(19) 0.19329(10) 0.3630(3) 0.0215(4) Uani 1 4 d . . .
C7 C 0.30283(19) 0.29050(10) 0.4209(3) 0.0229(4) Uani 1 4 d . . .
C8 C 0.1942(2) 0.30523(11) 0.4572(3) 0.0277(5) Uani 1 4 d . . .
C9 C -0.0100(2) 0.27473(14) 0.3491(4) 0.0420(6) Uani 1 4 d . . .
C10 C -0.0119(2) 0.20299(13) 0.3767(4) 0.0390(6) Uani 1 4 d . . .
C11 C -0.13076(19) 0.12060(12) 0.4314(3) 0.0271(5) Uani 1 4 d . . .
C12 C -0.03234(19) 0.08760(12) 0.5592(3) 0.0261(5) Uani 1 4 d . . .
C13 C 0.17075(18) 0.06456(11) 0.6035(2) 0.0210(4) Uani 1 4 d . . .
C14 C 0.1936(2) 0.04604(11) 0.7591(3) 0.0252(5) Uani 1 4 d . . .
C15 C 0.3088(2) 0.04058(11) 0.8611(3) 0.0250(4) Uani 1 4 d . . .
C16 C 0.40074(19) 0.05366(11) 0.8085(3) 0.0232(4) Uani 1 4 d . . .
C17 C 0.37704(18) 0.06983(10) 0.6507(3) 0.0208(4) Uani 1 4 d . . .
C18 C 0.26282(18) 0.07480(10) 0.5466(2) 0.0178(4) Uani 1 4 d . . .
C19 C 0.23501(17) 0.00244(10) 0.2539(2) 0.0178(4) Uani 1 4 d . . .
C20 C 0.31329(18) -0.04467(10) 0.3421(3) 0.0228(4) Uani 1 4 d . . .
C21 C 0.3139(2) -0.10730(12) 0.2833(3) 0.0292(5) Uani 1 4 d . . .
C22 C 0.2362(2) -0.12358(12) 0.1354(3) 0.0325(5) Uani 1 4 d . . .
C23 C 0.1571(2) -0.07766(13) 0.0473(3) 0.0332(5) Uani 1 4 d . . .
C24 C 0.15668(19) -0.01526(11) 0.1071(3) 0.0243(4) Uani 1 4 d . . .
H2 H 0.44329 0.05057 0.24723 0.0223 Uiso 1 4 calc R . .
H3 H 0.60571 0.10428 0.22877 0.0279 Uiso 1 4 calc R . .
H4 H 0.63327 0.21314 0.2918 0.0324 Uiso 1 4 calc R . .
H5 H 0.50076 0.26949 0.3768 0.0320 Uiso 1 4 calc R . .
H7A H 0.29821 0.30956 0.32184 0.0275 Uiso 1 4 calc R . .
H7B H 0.37064 0.30752 0.50204 0.0275 Uiso 1 4 calc R . .
H8A H 0.19236 0.2792 0.54469 0.0332 Uiso 1 4 calc R . .
H8B H 0.19346 0.35031 0.48525 0.0332 Uiso 1 4 calc R . .
H9A H -0.0771 0.28696 0.26009 0.0503 Uiso 1 4 calc R . .
H9B H -0.01284 0.29797 0.43994 0.0503 Uiso 1 4 calc R . .
H10A H -0.01464 0.1796 0.28345 0.0467 Uiso 1 4 calc R . .
H10B H 0.05749 0.19013 0.46153 0.0467 Uiso 1 4 calc R . .
H11A H -0.1399 0.09993 0.33246 0.0325 Uiso 1 4 calc R . .
H11B H -0.20203 0.11412 0.45249 0.0325 Uiso 1 4 calc R . .
H12A H -0.00239 0.11603 0.64864 0.0313 Uiso 1 4 calc R . .
H12B H -0.06042 0.04858 0.59275 0.0313 Uiso 1 4 calc R . .
H14 H 0.13282 0.03741 0.79459 0.0303 Uiso 1 4 calc R . .
H15 H 0.32398 0.0282 0.96427 0.0300 Uiso 1 4 calc R . .
H16 H 0.47683 0.05168 0.87728 0.0278 Uiso 1 4 calc R . .
H17 H 0.43812 0.07733 0.61496 0.0250 Uiso 1 4 calc R . .
H20 H 0.36523 -0.03414 0.4405 0.0273 Uiso 1 4 calc R . .
H21 H 0.36584 -0.13787 0.34271 0.0350 Uiso 1 4 calc R . .
H22 H 0.23718 -0.1648 0.09571 0.0390 Uiso 1 4 calc R . .
H23 H 0.10486 -0.08843 -0.05076 0.0399 Uiso 1 4 calc R . .
H24 H 0.1034 0.01486 0.04816 0.0292 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 C1 1.982(2) yes . .
As1 C18 1.977(2) yes . .
As1 C19 1.990(2) yes . .
O1 C6 1.382(3) yes . .
O1 C7 1.451(3) yes . .
O2 C8 1.451(3) yes . .
O2 C9 1.433(4) yes . .
O3 C10 1.461(4) yes . .
O3 C11 1.436(3) yes . .
O4 C12 1.466(3) yes . .
O4 C13 1.382(2) yes . .
C1 C2 1.408(3) yes . .
C1 C6 1.424(3) yes . .
C2 C3 1.418(3) yes . .
C3 C4 1.398(3) yes . .
C4 C5 1.414(4) yes . .
C5 C6 1.407(4) yes . .
C7 C8 1.516(4) yes . .
C9 C10 1.510(4) yes . .
C11 C12 1.522(3) yes . .
C13 C14 1.402(3) yes . .
C13 C18 1.416(4) yes . .
C14 C15 1.404(3) yes . .
C15 C16 1.400(4) yes . .
C16 C17 1.407(3) yes . .
C17 C18 1.401(3) yes . .
C19 C20 1.411(3) yes . .
C19 C24 1.401(3) yes . .
C20 C21 1.406(3) yes . .
C21 C22 1.398(3) yes . .
C22 C23 1.400(3) yes . .
C23 C24 1.405(4) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C18 99.08(9) yes . . .
C1 As1 C19 99.52(9) yes . . .
C18 As1 C19 97.28(9) yes . . .
C6 O1 C7 119.03(19) yes . . .
C8 O2 C9 115.8(2) yes . . .
C10 O3 C11 112.7(2) yes . . .
C12 O4 C13 117.54(17) yes . . .
As1 C1 C2 126.24(15) yes . . .
As1 C1 C6 115.00(17) yes . . .
C2 C1 C6 118.3(2) yes . . .
C1 C2 C3 120.92(19) yes . . .
C2 C3 C4 119.7(2) yes . . .
C3 C4 C5 120.7(2) yes . . .
C4 C5 C6 119.1(2) yes . . .
O1 C6 C1 114.0(2) yes . . .
O1 C6 C5 124.79(19) yes . . .
C1 C6 C5 121.2(2) yes . . .
O1 C7 C8 106.15(19) yes . . .
O2 C8 C7 108.7(2) yes . . .
O2 C9 C10 109.2(2) yes . . .
O3 C10 C9 108.0(2) yes . . .
O3 C11 C12 114.50(18) yes . . .
O4 C12 C11 108.7(2) yes . . .
O4 C13 C14 122.8(2) yes . . .
O4 C13 C18 116.71(19) yes . . .
C14 C13 C18 120.44(18) yes . . .
C13 C14 C15 119.8(2) yes . . .
C14 C15 C16 120.4(2) yes . . .
C15 C16 C17 119.42(18) yes . . .
C16 C17 C18 121.0(2) yes . . .
As1 C18 C13 117.61(13) yes . . .
As1 C18 C17 123.52(19) yes . . .
C13 C18 C17 118.8(2) yes . . .
As1 C19 C20 125.87(14) yes . . .
As1 C19 C24 116.00(15) yes . . .
C20 C19 C24 118.11(19) yes . . .
C19 C20 C21 120.94(18) yes . . .
C20 C21 C22 120.0(2) yes . . .
C21 C22 C23 119.8(2) yes . . .
C22 C23 C24 119.9(2) yes . . .
C19 C24 C23 121.25(19) yes . . .
C1 C2 H2 119.547 no . . .
C3 C2 H2 119.532 no . . .
C2 C3 H3 120.174 no . . .
C4 C3 H3 120.159 no . . .
C3 C4 H4 119.650 no . . .
C5 C4 H4 119.620 no . . .
C4 C5 H5 120.450 no . . .
C6 C5 H5 120.433 no . . .
O1 C7 H7A 110.499 no . . .
O1 C7 H7B 110.495 no . . .
C8 C7 H7A 110.504 no . . .
C8 C7 H7B 110.509 no . . .
H7A C7 H7B 108.683 no . . .
O2 C8 H8A 109.945 no . . .
O2 C8 H8B 109.953 no . . .
C7 C8 H8A 109.950 no . . .
C7 C8 H8B 109.944 no . . .
H8A C8 H8B 108.333 no . . .
O2 C9 H9A 109.848 no . . .
O2 C9 H9B 109.853 no . . .
C10 C9 H9A 109.847 no . . .
C10 C9 H9B 109.837 no . . .
H9A C9 H9B 108.271 no . . .
O3 C10 H10A 110.113 no . . .
O3 C10 H10B 110.114 no . . .
C9 C10 H10A 110.108 no . . .
C9 C10 H10B 110.114 no . . .
H10A C10 H10B 108.440 no . . .
O3 C11 H11A 108.631 no . . .
O3 C11 H11B 108.643 no . . .
C12 C11 H11A 108.636 no . . .
C12 C11 H11B 108.636 no . . .
H11A C11 H11B 107.584 no . . .
O4 C12 H12A 109.940 no . . .
O4 C12 H12B 109.942 no . . .
C11 C12 H12A 109.941 no . . .
C11 C12 H12B 109.940 no . . .
H12A C12 H12B 108.332 no . . .
C13 C14 H14 120.116 no . . .
C15 C14 H14 120.124 no . . .
C14 C15 H15 119.786 no . . .
C16 C15 H15 119.797 no . . .
C15 C16 H16 120.286 no . . .
C17 C16 H16 120.292 no . . .
C16 C17 H17 119.501 no . . .
C18 C17 H17 119.504 no . . .
C19 C20 H20 119.531 no . . .
C21 C20 H20 119.527 no . . .
C20 C21 H21 120.014 no . . .
C22 C21 H21 120.020 no . . .
C21 C22 H22 120.099 no . . .
C23 C22 H22 120.094 no . . .
C22 C23 H23 120.055 no . . .
C24 C23 H23 120.039 no . . .
C19 C24 H24 119.384 no . . .
C23 C24 H24 119.364 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C18 C13 164.38(13) no . . . .
C1 As1 C18 C17 -17.75(16) no . . . .
C18 As1 C1 C2 104.73(15) no . . . .
C18 As1 C1 C6 -82.86(13) no . . . .
C1 As1 C19 C20 67.42(18) no . . . .
C1 As1 C19 C24 -114.16(15) no . . . .
C19 As1 C1 C2 5.70(16) no . . . .
C19 As1 C1 C6 178.11(12) no . . . .
C18 As1 C19 C20 -33.11(19) no . . . .
C18 As1 C19 C24 145.31(15) no . . . .
C19 As1 C18 C13 -94.71(14) no . . . .
C19 As1 C18 C17 83.16(16) no . . . .
C6 O1 C7 C8 171.98(14) no . . . .
C7 O1 C6 C1 -164.99(14) no . . . .
C7 O1 C6 C5 15.6(3) no . . . .
C8 O2 C9 C10 -88.1(2) no . . . .
C9 O2 C8 C7 153.73(19) no . . . .
C10 O3 C11 C12 61.2(3) no . . . .
C11 O3 C10 C9 174.75(16) no . . . .
C12 O4 C13 C14 26.4(3) no . . . .
C12 O4 C13 C18 -155.68(18) no . . . .
C13 O4 C12 C11 156.12(17) no . . . .
As1 C1 C2 C3 171.84(11) no . . . .
As1 C1 C6 O1 8.2(2) no . . . .
As1 C1 C6 C5 -172.34(12) no . . . .
C2 C1 C6 O1 -178.75(15) no . . . .
C2 C1 C6 C5 0.7(3) no . . . .
C6 C1 C2 C3 -0.4(3) no . . . .
C1 C2 C3 C4 -0.2(3) no . . . .
C2 C3 C4 C5 0.4(3) no . . . .
C3 C4 C5 C6 -0.1(3) no . . . .
C4 C5 C6 O1 178.91(18) no . . . .
C4 C5 C6 C1 -0.5(3) no . . . .
O1 C7 C8 O2 -71.60(19) no . . . .
O2 C9 C10 O3 176.21(19) no . . . .
O3 C11 C12 O4 -83.3(2) no . . . .
O4 C13 C14 C15 -179.09(18) no . . . .
O4 C13 C18 As1 -3.8(3) no . . . .
O4 C13 C18 C17 178.26(17) no . . . .
C14 C13 C18 As1 174.24(17) no . . . .
C14 C13 C18 C17 -3.7(3) no . . . .
C18 C13 C14 C15 3.0(3) no . . . .
C13 C14 C15 C16 0.1(3) no . . . .
C14 C15 C16 C17 -2.6(3) no . . . .
C15 C16 C17 C18 1.8(3) no . . . .
C16 C17 C18 As1 -176.54(16) no . . . .
C16 C17 C18 C13 1.3(3) no . . . .
As1 C19 C20 C21 179.35(15) no . . . .
As1 C19 C24 C23 -179.81(15) no . . . .
C20 C19 C24 C23 -1.3(4) no . . . .
C24 C19 C20 C21 1.0(3) no . . . .
C19 C20 C21 C22 0.1(4) no . . . .
C20 C21 C22 C23 -0.9(4) no . . . .
C21 C22 C23 C24 0.6(4) no . . . .
C22 C23 C24 C19 0.5(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
As1 O1 2.8819(15) no . .
As1 O4 3.0003(19) no . .
O1 O2 2.882(2) no . .
O1 C18 3.382(3) no . .
O3 O4 3.148(3) no . .
O4 C10 2.953(3) no . .
C1 C4 2.834(3) no . .
C1 C17 3.198(3) no . .
C2 C5 2.823(3) no . .
C2 C19 3.254(3) no . .
C2 C20 3.526(3) no . .
C3 C6 2.814(4) no . .
C5 C7 2.910(4) no . .
C8 C10 3.189(4) no . .
C10 C12 2.975(4) no . .
C12 C14 2.879(3) no . .
C13 C16 2.809(3) no . .
C14 C17 2.803(4) no . .
C15 C18 2.817(3) no . .
C17 C20 3.557(3) no . .
C18 C20 3.287(3) no . .
C19 C22 2.830(3) no . .
C20 C23 2.796(3) no . .
C21 C24 2.795(3) no . .
O2 C12 3.444(3) no . 4_554
O4 O4 3.325(3) no . 3_556
O4 C12 3.343(3) no . 3_556
C1 C8 3.591(3) no . 4_554
C7 C15 3.549(3) no . 4_554
C8 C1 3.591(3) no . 4_555
C8 C14 3.574(3) no . 4_554
C9 C22 3.534(4) no . 2_555
C12 O2 3.444(3) no . 4_555
C12 O4 3.343(3) no . 3_556
C14 C8 3.574(3) no . 4_555
C14 C24 3.593(4) no . 1_556
C15 C7 3.549(3) no . 4_555
C15 C24 3.576(4) no . 1_556
C22 C9 3.534(4) no . 2_545
C24 C14 3.593(4) no . 1_554
C24 C15 3.576(4) no . 1_554
As1 H2 3.1437 no . .
As1 H10A 3.3419 no . .
As1 H10B 3.4115 no . .
As1 H17 3.0688 no . .
As1 H20 3.1404 no . .
As1 H24 2.9001 no . .
O1 H5 2.6878 no . .
O1 H8A 2.4823 no . .
O1 H8B 3.2126 no . .
O1 H10B 3.3373 no . .
O1 H17 3.5651 no . .
O2 H7A 2.5369 no . .
O2 H7B 3.2474 no . .
O2 H10A 2.6305 no . .
O2 H10B 2.5765 no . .
O3 H9A 2.6204 no . .
O3 H9B 2.5646 no . .
O3 H12A 2.5754 no . .
O3 H12B 3.2731 no . .
O4 H10A 2.9004 no . .
O4 H10B 2.4755 no . .
O4 H11A 2.4648 no . .
O4 H11B 3.2236 no . .
O4 H14 2.6421 no . .
C1 H3 3.2950 no . .
C1 H5 3.3054 no . .
C1 H17 2.7025 no . .
C1 H20 3.5163 no . .
C2 H4 3.2735 no . .
C2 H17 3.2121 no . .
C2 H20 3.4288 no . .
C3 H5 3.2820 no . .
C4 H2 3.2699 no . .
C5 H3 3.2827 no . .
C5 H7A 2.8578 no . .
C5 H7B 2.8767 no . .
C6 H2 3.2744 no . .
C6 H4 3.2711 no . .
C6 H7A 2.6452 no . .
C6 H7B 2.7437 no . .
C6 H17 3.2384 no . .
C7 H5 2.6383 no . .
C8 H9A 3.2187 no . .
C8 H9B 2.5012 no . .
C8 H10B 2.9276 no . .
C9 H8A 2.5129 no . .
C9 H8B 2.8480 no . .
C10 H8A 2.9142 no . .
C10 H11A 2.6019 no . .
C10 H11B 3.2352 no . .
C10 H12A 3.0365 no . .
C11 H10A 2.5876 no . .
C11 H10B 2.6602 no . .
C12 H10A 3.2245 no . .
C12 H10B 2.6866 no . .
C12 H14 2.6081 no . .
C13 H10B 3.0247 no . .
C13 H12A 2.5404 no . .
C13 H12B 2.8311 no . .
C13 H15 3.2651 no . .
C13 H17 3.2654 no . .
C14 H12A 2.6935 no . .
C14 H12B 2.9649 no . .
C14 H16 3.2729 no . .
C15 H17 3.2611 no . .
C16 H14 3.2718 no . .
C17 H15 3.2637 no . .
C17 H20 2.8556 no . .
C18 H10B 3.3681 no . .
C18 H14 3.2842 no . .
C18 H16 3.2808 no . .
C18 H20 2.9107 no . .
C19 H2 2.7702 no . .
C19 H21 3.2876 no . .
C19 H23 3.2802 no . .
C20 H2 2.8576 no . .
C20 H17 3.5084 no . .
C20 H22 3.2676 no . .
C20 H24 3.2539 no . .
C21 H23 3.2597 no . .
C22 H20 3.2631 no . .
C22 H24 3.2625 no . .
C23 H21 3.2597 no . .
C24 H2 3.5789 no . .
C24 H20 3.2534 no . .
C24 H22 3.2676 no . .
H2 H3 2.3441 no . .
H2 H17 3.4233 no . .
H2 H20 2.8794 no . .
H3 H4 2.3250 no . .
H4 H5 2.3453 no . .
H5 H7A 2.5072 no . .
H5 H7B 2.3995 no . .
H7A H8A 2.8393 no . .
H7A H8B 2.4350 no . .
H7B H8A 2.4287 no . .
H7B H8B 2.3089 no . .
H8A H9A 3.4346 no . .
H8A H9B 2.4015 no . .
H8A H10A 3.4969 no . .
H8A H10B 2.4224 no . .
H8B H9A 3.5057 no . .
H8B H9B 2.6578 no . .
H9A H10A 2.3405 no . .
H9A H10B 2.8361 no . .
H9B H10A 2.8358 no . .
H9B H10B 2.3810 no . .
H10A H11A 2.4044 no . .
H10A H11B 3.4642 no . .
H10A H12A 3.5379 no . .
H10B H11A 2.9667 no . .
H10B H11B 3.5359 no . .
H10B H12A 2.5864 no . .
H11A H12A 2.8136 no . .
H11A H12B 2.4743 no . .
H11B H12A 2.4885 no . .
H11B H12B 2.2306 no . .
H12A H14 2.3799 no . .
H12B H14 2.4627 no . .
H14 H15 2.3329 no . .
H15 H16 2.3318 no . .
H16 H17 2.3344 no . .
H17 H20 2.7734 no . .
H20 H21 2.3296 no . .
H21 H22 2.3294 no . .
H22 H23 2.3317 no . .
H23 H24 2.3266 no . .
As1 H8A 3.5944 no . 4_554
As1 H8B 3.1882 no . 4_554
O1 H8A 3.1711 no . 4_554
O2 H8A 3.4649 no . 4_554
O2 H10B 3.1694 no . 4_554
O2 H12A 2.5077 no . 4_554
O3 H4 2.9550 no . 1_455
O3 H9A 3.0512 no . 4_555
O3 H22 3.3797 no . 2_555
O4 H12B 2.6280 no . 3_556
C1 H7B 3.2222 no . 4_554
C1 H8A 3.3599 no . 4_554
C1 H8B 3.1465 no . 4_554
C1 H21 3.5885 no . 3_656
C2 H7B 3.0952 no . 4_554
C2 H8B 3.5623 no . 4_554
C2 H15 3.0410 no . 1_554
C2 H16 3.5410 no . 3_656
C2 H20 3.0467 no . 3_656
C2 H21 3.5549 no . 3_656
C3 H7B 2.9704 no . 4_554
C3 H11B 2.9278 no . 1_655
C3 H20 3.1887 no . 3_656
C3 H21 3.4038 no . 3_656
C4 H7B 2.9592 no . 4_554
C4 H11B 3.1220 no . 1_655
C4 H21 3.2730 no . 3_656
C5 H7B 3.0896 no . 4_554
C5 H21 3.2964 no . 3_656
C6 H7B 3.2107 no . 4_554
C6 H8A 3.1418 no . 4_554
C6 H8B 3.5845 no . 4_554
C6 H21 3.4410 no . 3_656
C7 H8A 3.5340 no . 4_554
C8 H12A 3.4244 no . 4_554
C8 H14 3.5557 no . 4_554
C9 H12A 2.9331 no . 4_554
C9 H22 3.2578 no . 2_555
C11 H3 3.1452 no . 1_455
C11 H4 3.3423 no . 1_455
C11 H9A 3.4255 no . 4_555
C12 H9A 3.3358 no . 4_555
C12 H12B 3.5063 no . 3_556
C13 H7A 3.3282 no . 4_555
C13 H11A 3.5031 no . 3_556
C13 H12B 2.9781 no . 3_556
C14 H7A 3.2307 no . 4_555
C14 H8B 2.9802 no . 4_555
C14 H11A 3.1485 no . 3_556
C14 H24 3.2615 no . 1_556
C15 H2 3.3402 no . 1_556
C15 H3 3.3764 no . 3_656
C15 H7A 3.1255 no . 4_555
C15 H7B 3.3876 no . 4_555
C15 H8B 3.0865 no . 4_555
C15 H16 3.4576 no . 3_657
C15 H24 3.5450 no . 1_556
C16 H2 3.0476 no . 3_656
C16 H3 3.2906 no . 3_656
C16 H7A 3.1234 no . 4_555
C16 H7B 3.4632 no . 4_555
C16 H16 3.5027 no . 3_657
C17 H2 3.2496 no . 3_656
C17 H7A 3.2684 no . 4_555
C17 H21 3.4451 no . 3_656
C18 H7A 3.3895 no . 4_555
C18 H12B 3.4884 no . 3_556
C19 H12B 3.1260 no . 3_556
C19 H15 3.2362 no . 1_554
C20 H11B 3.0394 no . 3_556
C20 H12B 3.3645 no . 3_556
C20 H17 3.0225 no . 3_656
C21 H9A 3.5566 no . 2_545
C21 H11B 3.1660 no . 3_556
C21 H16 3.5667 no . 3_656
C21 H17 2.9321 no . 3_656
C22 H9A 3.0784 no . 2_545
C22 H9B 3.0600 no . 2_545
C23 H9B 3.1555 no . 2_545
C23 H11A 3.4287 no . 3_555
C23 H14 3.2590 no . 1_554
C23 H15 3.2686 no . 1_554
C23 H24 3.2852 no . 3_555
C24 H12B 3.4098 no . 3_556
C24 H14 2.9717 no . 1_554
C24 H15 2.9335 no . 1_554
C24 H24 3.0176 no . 3_555
H2 C15 3.3402 no . 1_554
H2 C16 3.0476 no . 3_656
H2 C17 3.2496 no . 3_656
H2 H15 2.5320 no . 1_554
H2 H16 3.5399 no . 1_554
H2 H16 2.7432 no . 3_656
H2 H17 3.0777 no . 3_656
H2 H20 3.0225 no . 3_656
H3 C11 3.1452 no . 1_655
H3 C15 3.3764 no . 3_656
H3 C16 3.2906 no . 3_656
H3 H7B 3.4416 no . 4_554
H3 H11A 2.9407 no . 1_655
H3 H11B 2.5415 no . 1_655
H3 H15 3.5288 no . 3_656
H3 H16 3.2354 no . 1_554
H3 H16 3.4270 no . 3_656
H3 H20 3.2562 no . 3_656
H4 O3 2.9550 no . 1_655
H4 C11 3.3423 no . 1_655
H4 H5 3.5849 no . 4_554
H4 H7B 3.4201 no . 4_554
H4 H11A 3.5663 no . 1_655
H4 H11B 2.9006 no . 1_655
H4 H21 3.3256 no . 2_655
H4 H22 2.9776 no . 2_655
H5 H4 3.5849 no . 4_555
H5 H21 3.5598 no . 2_655
H5 H22 3.4284 no . 2_655
H7A C13 3.3282 no . 4_554
H7A C14 3.2307 no . 4_554
H7A C15 3.1255 no . 4_554
H7A C16 3.1234 no . 4_554
H7A C17 3.2684 no . 4_554
H7A C18 3.3895 no . 4_554
H7A H8A 3.0327 no . 4_554
H7A H10B 3.5827 no . 4_554
H7A H15 3.5806 no . 4_554
H7A H16 3.5487 no . 4_554
H7B C1 3.2222 no . 4_555
H7B C2 3.0952 no . 4_555
H7B C3 2.9704 no . 4_555
H7B C4 2.9592 no . 4_555
H7B C5 3.0896 no . 4_555
H7B C6 3.2107 no . 4_555
H7B C15 3.3876 no . 4_554
H7B C16 3.4632 no . 4_554
H7B H3 3.4416 no . 4_555
H7B H4 3.4201 no . 4_555
H7B H15 3.4517 no . 4_554
H7B H16 3.5435 no . 4_554
H8A As1 3.5944 no . 4_555
H8A O1 3.1711 no . 4_555
H8A O2 3.4649 no . 4_555
H8A C1 3.3599 no . 4_555
H8A C6 3.1418 no . 4_555
H8A C7 3.5340 no . 4_555
H8A H7A 3.0327 no . 4_555
H8B As1 3.1882 no . 4_555
H8B C1 3.1465 no . 4_555
H8B C2 3.5623 no . 4_555
H8B C6 3.5845 no . 4_555
H8B C14 2.9802 no . 4_554
H8B C15 3.0865 no . 4_554
H8B H12A 3.2559 no . 4_554
H8B H14 2.8468 no . 4_554
H8B H15 3.0288 no . 4_554
H8B H24 3.1327 no . 4_555
H9A O3 3.0512 no . 4_554
H9A C11 3.4255 no . 4_554
H9A C12 3.3358 no . 4_554
H9A C21 3.5566 no . 2_555
H9A C22 3.0784 no . 2_555
H9A H11B 3.3852 no . 4_554
H9A H12A 2.5637 no . 4_554
H9A H22 2.8992 no . 2_555
H9B C22 3.0600 no . 2_555
H9B C23 3.1555 no . 2_555
H9B H10A 3.1764 no . 4_555
H9B H12A 3.2401 no . 4_554
H9B H22 2.7745 no . 2_555
H9B H23 2.9403 no . 2_555
H10A H9B 3.1764 no . 4_554
H10A H23 2.7715 no . 3_555
H10B O2 3.1694 no . 4_555
H10B H7A 3.5827 no . 4_555
H11A C13 3.5031 no . 3_556
H11A C14 3.1485 no . 3_556
H11A C23 3.4287 no . 3_555
H11A H3 2.9407 no . 1_455
H11A H4 3.5663 no . 1_455
H11A H14 3.0873 no . 3_556
H11A H23 2.7600 no . 3_555
H11B C3 2.9278 no . 1_455
H11B C4 3.1220 no . 1_455
H11B C20 3.0394 no . 3_556
H11B C21 3.1660 no . 3_556
H11B H3 2.5415 no . 1_455
H11B H4 2.9006 no . 1_455
H11B H9A 3.3852 no . 4_555
H11B H20 3.0155 no . 3_556
H11B H21 3.2257 no . 3_556
H12A O2 2.5077 no . 4_555
H12A C8 3.4244 no . 4_555
H12A C9 2.9331 no . 4_555
H12A H8B 3.2559 no . 4_555
H12A H9A 2.5637 no . 4_555
H12A H9B 3.2401 no . 4_555
H12B O4 2.6280 no . 3_556
H12B C12 3.5063 no . 3_556
H12B C13 2.9781 no . 3_556
H12B C18 3.4884 no . 3_556
H12B C19 3.1260 no . 3_556
H12B C20 3.3645 no . 3_556
H12B C24 3.4098 no . 3_556
H12B H12B 3.2980 no . 3_556
H14 C8 3.5557 no . 4_555
H14 C23 3.2590 no . 1_556
H14 C24 2.9717 no . 1_556
H14 H8B 2.8468 no . 4_555
H14 H11A 3.0873 no . 3_556
H14 H23 3.0421 no . 1_556
H14 H24 2.5066 no . 1_556
H15 C2 3.0410 no . 1_556
H15 C19 3.2362 no . 1_556
H15 C23 3.2686 no . 1_556
H15 C24 2.9335 no . 1_556
H15 H2 2.5320 no . 1_556
H15 H3 3.5288 no . 3_656
H15 H7A 3.5806 no . 4_555
H15 H7B 3.4517 no . 4_555
H15 H8B 3.0288 no . 4_555
H15 H16 2.8957 no . 3_657
H15 H23 3.5886 no . 1_556
H15 H24 3.0767 no . 1_556
H16 C2 3.5410 no . 3_656
H16 C15 3.4576 no . 3_657
H16 C16 3.5027 no . 3_657
H16 C21 3.5667 no . 3_656
H16 H2 3.5399 no . 1_556
H16 H2 2.7432 no . 3_656
H16 H3 3.2354 no . 1_556
H16 H3 3.4270 no . 3_656
H16 H7A 3.5487 no . 4_555
H16 H7B 3.5435 no . 4_555
H16 H15 2.8957 no . 3_657
H16 H16 3.0082 no . 3_657
H17 C20 3.0225 no . 3_656
H17 C21 2.9321 no . 3_656
H17 H2 3.0777 no . 3_656
H17 H20 2.7856 no . 3_656
H17 H21 2.6262 no . 3_656
H20 C2 3.0467 no . 3_656
H20 C3 3.1887 no . 3_656
H20 H2 3.0225 no . 3_656
H20 H3 3.2562 no . 3_656
H20 H11B 3.0155 no . 3_556
H20 H17 2.7856 no . 3_656
H20 H20 3.4185 no . 3_656
H21 C1 3.5885 no . 3_656
H21 C2 3.5549 no . 3_656
H21 C3 3.4038 no . 3_656
H21 C4 3.2730 no . 3_656
H21 C5 3.2964 no . 3_656
H21 C6 3.4410 no . 3_656
H21 C17 3.4451 no . 3_656
H21 H4 3.3256 no . 2_645
H21 H5 3.5598 no . 2_645
H21 H11B 3.2257 no . 3_556
H21 H17 2.6262 no . 3_656
H22 O3 3.3797 no . 2_545
H22 C9 3.2578 no . 2_545
H22 H4 2.9776 no . 2_645
H22 H5 3.4284 no . 2_645
H22 H9A 2.8992 no . 2_545
H22 H9B 2.7745 no . 2_545
H23 H9B 2.9403 no . 2_545
H23 H10A 2.7715 no . 3_555
H23 H11A 2.7600 no . 3_555
H23 H14 3.0421 no . 1_554
H23 H15 3.5886 no . 1_554
H23 H24 2.9891 no . 3_555
H24 C14 3.2615 no . 1_554
H24 C15 3.5450 no . 1_554
H24 C23 3.2852 no . 3_555
H24 C24 3.0176 no . 3_555
H24 H8B 3.1327 no . 4_554
H24 H14 2.5066 no . 1_554
H24 H15 3.0767 no . 1_554
H24 H23 2.9891 no . 3_555
H24 H24 2.4651 no . 3_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_4+LiPF6
_database_code_depnum_ccdc_archive 'CCDC 2034458'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H35 As Cl2 F6 Li O7 P'
_chemical_formula_moiety         'C29 H35 As Cl2 F6 Li O7 P'
_chemical_formula_weight         793.32
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.163(5)
_cell_length_b                   12.784(5)
_cell_length_c                   13.105(6)
_cell_angle_alpha                70.933(13)
_cell_angle_beta                 79.936(13)
_cell_angle_gamma                78.162(15)
_cell_volume                     1718.3(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5554
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808.00
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.776

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            18286
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7862
_reflns_number_gt                7235
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0859
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7862
_refine_ls_number_parameters     432
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0449P)²+0.7688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.73
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Li Li -0.0003 0.0001
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.97155(2) 0.77757(2) 0.30448(2) 0.01498(6) Uani 1 2 d . . .
Cl1 Cl 0.64931(6) 0.83288(6) 0.48012(6) 0.04307(15) Uani 1 2 d . . .
Cl2 Cl 0.38315(7) 0.85611(8) 0.54040(7) 0.0605(2) Uani 1 2 d . . .
P1 P 0.61887(5) 0.72640(4) -0.10963(4) 0.02014(11) Uani 1 2 d . . .
F1 F 0.54479(13) 0.70712(13) 0.01103(10) 0.0386(3) Uani 1 2 d . . .
F2 F 0.69395(12) 0.74598(11) -0.22744(11) 0.0337(3) Uani 1 2 d . . .
F3 F 0.74203(12) 0.71699(12) -0.05706(13) 0.0407(4) Uani 1 2 d . . .
F4 F 0.49448(12) 0.73511(13) -0.15766(10) 0.0359(3) Uani 1 2 d . . .
F5 F 0.64733(14) 0.59437(11) -0.09040(11) 0.0379(3) Uani 1 2 d . . .
F6 F 0.59262(12) 0.85803(10) -0.12712(11) 0.0328(3) Uani 1 2 d . . .
O1 O 1.04449(12) 0.54246(11) 0.30232(11) 0.0193(3) Uani 1 2 d . . .
O2 O 0.89165(13) 0.44253(12) 0.20893(11) 0.0226(3) Uani 1 2 d . . .
O3 O 0.63574(13) 0.51212(12) 0.20042(12) 0.0236(3) Uani 1 2 d . . .
O4 O 0.47912(13) 0.68984(12) 0.23596(11) 0.0212(3) Uani 1 2 d . . .
O5 O 0.60782(12) 0.86061(11) 0.14824(11) 0.0207(3) Uani 1 2 d . . .
O6 O 0.86126(11) 0.88763(11) 0.10541(10) 0.0177(3) Uani 1 2 d . . .
O7 O 0.78225(15) 0.66335(14) 0.20031(14) 0.0281(3) Uani 1 2 d . . .
C1 C 1.09129(16) 0.66171(16) 0.38870(15) 0.0172(4) Uani 1 2 d . . .
C2 C 1.14856(18) 0.67794(18) 0.46759(16) 0.0222(4) Uani 1 2 d . . .
C3 C 1.21868(19) 0.58866(19) 0.53664(16) 0.0264(4) Uani 1 2 d . . .
C4 C 1.23197(18) 0.48269(19) 0.52680(16) 0.0267(5) Uani 1 2 d . . .
C5 C 1.17620(18) 0.46381(17) 0.44826(17) 0.0234(4) Uani 1 2 d . . .
C6 C 1.10539(17) 0.55331(16) 0.38055(15) 0.0185(4) Uani 1 2 d . . .
C7 C 1.07879(19) 0.43873(17) 0.27676(18) 0.0253(4) Uani 1 2 d . . .
C8 C 1.02008(19) 0.44918(19) 0.17822(18) 0.0267(4) Uani 1 2 d . . .
C9 C 0.8329(2) 0.44637(18) 0.11900(17) 0.0250(4) Uani 1 2 d . . .
C10 C 0.7030(2) 0.42488(17) 0.15805(17) 0.0247(4) Uani 1 2 d . . .
C11 C 0.51023(19) 0.50031(18) 0.23926(18) 0.0270(4) Uani 1 2 d . . .
C12 C 0.46301(19) 0.58035(18) 0.30511(17) 0.0245(4) Uani 1 2 d . . .
C13 C 0.47139(18) 0.76792(17) 0.29420(16) 0.0228(4) Uani 1 2 d . . .
C14 C 0.49288(18) 0.87862(17) 0.21263(16) 0.0229(4) Uani 1 2 d . . .
C15 C 0.65184(17) 0.96273(16) 0.08569(16) 0.0195(4) Uani 1 2 d . . .
C16 C 0.77656(17) 0.93637(16) 0.02579(15) 0.0176(4) Uani 1 2 d . . .
C17 C 0.98067(16) 0.84812(15) 0.07215(15) 0.0159(3) Uani 1 2 d . . .
C18 C 1.02895(18) 0.86253(16) -0.03588(15) 0.0184(4) Uani 1 2 d . . .
C19 C 1.15249(18) 0.81974(16) -0.05936(16) 0.0208(4) Uani 1 2 d . . .
C20 C 1.22610(18) 0.76286(16) 0.02275(16) 0.0208(4) Uani 1 2 d . . .
C21 C 1.17625(17) 0.74837(16) 0.13084(16) 0.0183(4) Uani 1 2 d . . .
C22 C 1.05341(16) 0.79104(15) 0.15679(14) 0.0148(3) Uani 1 2 d . . .
C23 C 1.01628(18) 0.91210(16) 0.31848(15) 0.0182(4) Uani 1 2 d . . .
C24 C 0.9244(2) 0.98805(19) 0.3544(2) 0.0317(5) Uani 1 2 d . . .
C25 C 0.9524(3) 1.0866(2) 0.3608(3) 0.0446(6) Uani 1 2 d . . .
C26 C 1.0710(2) 1.1096(2) 0.3338(2) 0.0379(6) Uani 1 2 d . . .
C27 C 1.1633(2) 1.03516(18) 0.29762(18) 0.0283(4) Uani 1 2 d . . .
C28 C 1.13538(18) 0.93801(17) 0.28907(17) 0.0227(4) Uani 1 2 d . . .
C29 C 0.5269(3) 0.8485(3) 0.5819(2) 0.0451(6) Uani 1 2 d . . .
Li1 Li 0.6377(3) 0.6916(3) 0.1349(3) 0.0244(7) Uani 1 2 d . . .
H1 H 0.812(3) 0.711(3) 0.206(3) 0.050(9) Uiso 1 2 d . . .
H2 H 1.13979 0.74946 0.47418 0.0267 Uiso 1 2 calc R . .
H3 H 1.25627 0.60049 0.58903 0.0317 Uiso 1 2 calc R . .
H4 H 1.27861 0.42302 0.57298 0.0321 Uiso 1 2 calc R . .
H5 H 1.18634 0.39228 0.44139 0.0281 Uiso 1 2 calc R . .
H6 H 0.821(3) 0.604(3) 0.220(2) 0.035(8) Uiso 1 2 d . . .
H8A H 1.03025 0.52029 0.12355 0.0320 Uiso 1 2 calc R . .
H8B H 1.05965 0.38947 0.14746 0.0320 Uiso 1 2 calc R . .
H9A H 0.87788 0.39011 0.08565 0.0300 Uiso 1 2 calc R . .
H9B H 0.83267 0.51936 0.06488 0.0300 Uiso 1 2 calc R . .
H10A H 0.6642 0.42247 0.0983 0.0297 Uiso 1 2 calc R . .
H10B H 0.70305 0.35314 0.21414 0.0297 Uiso 1 2 calc R . .
H11A H 0.50422 0.42394 0.28404 0.0323 Uiso 1 2 calc R . .
H11B H 0.46254 0.51845 0.17884 0.0323 Uiso 1 2 calc R . .
H12A H 0.37654 0.5779 0.33145 0.0293 Uiso 1 2 calc R . .
H12B H 0.50861 0.56012 0.36718 0.0293 Uiso 1 2 calc R . .
H13A H 0.53311 0.74213 0.34447 0.0273 Uiso 1 2 calc R . .
H13B H 0.39072 0.77572 0.33541 0.0273 Uiso 1 2 calc R . .
H14A H 0.42675 0.90782 0.16677 0.0274 Uiso 1 2 calc R . .
H14B H 0.49519 0.93247 0.2497 0.0274 Uiso 1 2 calc R . .
H15A H 0.65785 1.0053 0.13328 0.0234 Uiso 1 2 calc R . .
H15B H 0.59462 1.00774 0.03417 0.0234 Uiso 1 2 calc R . .
H16A H 0.77416 0.88423 -0.01322 0.0212 Uiso 1 2 calc R . .
H16B H 0.80151 1.00425 -0.02613 0.0212 Uiso 1 2 calc R . .
H18 H 0.97983 0.89998 -0.09149 0.0221 Uiso 1 2 calc R . .
H19 H 1.1859 0.82964 -0.13141 0.0250 Uiso 1 2 calc R . .
H20 H 1.3082 0.7345 0.006 0.0249 Uiso 1 2 calc R . .
H21 H 1.22544 0.70985 0.18617 0.0220 Uiso 1 2 calc R . .
H24 H 0.84413 0.97284 0.3741 0.0381 Uiso 1 2 calc R . .
H25 H 0.89025 1.13762 0.38358 0.0536 Uiso 1 2 calc R . .
H26 H 1.08913 1.175 0.33996 0.0455 Uiso 1 2 calc R . .
H27 H 1.24365 1.05033 0.27914 0.0339 Uiso 1 2 calc R . .
H28 H 1.1973 0.88899 0.26317 0.0272 Uiso 1 2 calc R . .
H29A H 0.53842 0.78543 0.64699 0.0541 Uiso 1 2 calc R . .
H29B H 0.52811 0.91618 0.59969 0.0541 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 C1 1.9581(18) yes . .
As1 C22 1.9594(19) yes . .
As1 C23 1.957(2) yes . .
Cl1 C29 1.764(3) yes . .
Cl2 C29 1.757(3) yes . .
P1 F1 1.6177(15) yes . .
P1 F2 1.5906(15) yes . .
P1 F3 1.6089(18) yes . .
P1 F4 1.5916(17) yes . .
P1 F5 1.5948(16) yes . .
P1 F6 1.5935(15) yes . .
F1 Li1 2.011(4) yes . .
O1 C6 1.381(3) yes . .
O1 C7 1.433(3) yes . .
O2 C8 1.432(3) yes . .
O2 C9 1.428(3) yes . .
O3 C10 1.425(3) yes . .
O3 C11 1.426(3) yes . .
O3 Li1 2.174(4) yes . .
O4 C12 1.425(2) yes . .
O4 C13 1.423(3) yes . .
O4 Li1 2.016(4) yes . .
O5 C14 1.428(2) yes . .
O5 C15 1.429(2) yes . .
O5 Li1 2.177(4) yes . .
O6 C16 1.432(2) yes . .
O6 C17 1.374(2) yes . .
O7 Li1 1.874(4) yes . .
C1 C2 1.395(3) yes . .
C1 C6 1.399(3) yes . .
C2 C3 1.393(3) yes . .
C3 C4 1.378(4) yes . .
C4 C5 1.398(4) yes . .
C5 C6 1.390(3) yes . .
C7 C8 1.504(4) yes . .
C9 C10 1.502(3) yes . .
C11 C12 1.505(4) yes . .
C13 C14 1.505(3) yes . .
C15 C16 1.506(3) yes . .
C17 C18 1.390(3) yes . .
C17 C22 1.402(3) yes . .
C18 C19 1.396(3) yes . .
C19 C20 1.384(3) yes . .
C20 C21 1.395(3) yes . .
C21 C22 1.395(2) yes . .
C23 C24 1.392(3) yes . .
C23 C28 1.394(3) yes . .
C24 C25 1.390(4) yes . .
C25 C26 1.376(4) yes . .
C26 C27 1.384(3) yes . .
C27 C28 1.384(4) yes . .
O7 H1 0.79(4) no . .
O7 H6 0.78(3) no . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C22 100.17(8) yes . . .
C1 As1 C23 100.33(9) yes . . .
C22 As1 C23 97.18(8) yes . . .
F1 P1 F2 178.84(9) yes . . .
F1 P1 F3 87.89(9) yes . . .
F1 P1 F4 90.17(8) yes . . .
F1 P1 F5 90.42(8) yes . . .
F1 P1 F6 89.24(8) yes . . .
F2 P1 F3 91.00(9) yes . . .
F2 P1 F4 90.94(8) yes . . .
F2 P1 F5 89.91(8) yes . . .
F2 P1 F6 90.41(7) yes . . .
F3 P1 F4 178.06(8) yes . . .
F3 P1 F5 89.14(9) yes . . .
F3 P1 F6 89.64(8) yes . . .
F4 P1 F5 90.89(9) yes . . .
F4 P1 F6 90.32(8) yes . . .
F5 P1 F6 178.74(9) yes . . .
P1 F1 Li1 118.62(13) yes . . .
C6 O1 C7 116.12(15) yes . . .
C8 O2 C9 111.41(16) yes . . .
C10 O3 C11 113.92(18) yes . . .
C10 O3 Li1 128.66(15) yes . . .
C11 O3 Li1 105.68(14) yes . . .
C12 O4 C13 113.02(16) yes . . .
C12 O4 Li1 113.04(15) yes . . .
C13 O4 Li1 109.31(18) yes . . .
C14 O5 C15 112.71(14) yes . . .
C14 O5 Li1 108.93(15) yes . . .
C15 O5 Li1 135.04(15) yes . . .
C16 O6 C17 118.54(15) yes . . .
As1 C1 C2 123.06(16) yes . . .
As1 C1 C6 117.73(16) yes . . .
C2 C1 C6 118.49(17) yes . . .
C1 C2 C3 121.0(2) yes . . .
C2 C3 C4 119.6(2) yes . . .
C3 C4 C5 120.80(18) yes . . .
C4 C5 C6 119.2(2) yes . . .
O1 C6 C1 115.66(15) yes . . .
O1 C6 C5 123.3(2) yes . . .
C1 C6 C5 121.0(2) yes . . .
O1 C7 C8 108.67(16) yes . . .
O2 C8 C7 109.29(17) yes . . .
O2 C9 C10 109.36(17) yes . . .
O3 C10 C9 109.3(2) yes . . .
O3 C11 C12 106.7(2) yes . . .
O4 C12 C11 107.47(16) yes . . .
O4 C13 C14 107.74(17) yes . . .
O5 C14 C13 107.90(15) yes . . .
O5 C15 C16 109.42(15) yes . . .
O6 C16 C15 107.08(15) yes . . .
O6 C17 C18 124.21(16) yes . . .
O6 C17 C22 114.59(16) yes . . .
C18 C17 C22 121.19(16) yes . . .
C17 C18 C19 118.78(17) yes . . .
C18 C19 C20 121.11(18) yes . . .
C19 C20 C21 119.51(17) yes . . .
C20 C21 C22 120.69(17) yes . . .
As1 C22 C17 116.19(13) yes . . .
As1 C22 C21 125.10(14) yes . . .
C17 C22 C21 118.71(17) yes . . .
As1 C23 C24 118.79(17) yes . . .
As1 C23 C28 122.79(16) yes . . .
C24 C23 C28 118.3(2) yes . . .
C23 C24 C25 120.1(2) yes . . .
C24 C25 C26 120.8(3) yes . . .
C25 C26 C27 119.8(3) yes . . .
C26 C27 C28 119.6(2) yes . . .
C23 C28 C27 121.35(19) yes . . .
Cl1 C29 Cl2 111.92(18) yes . . .
F1 Li1 O3 92.83(19) yes . . .
F1 Li1 O4 90.36(17) yes . . .
F1 Li1 O5 103.92(15) yes . . .
F1 Li1 O7 153.1(2) yes . . .
O3 Li1 O4 79.62(13) yes . . .
O3 Li1 O5 153.27(19) yes . . .
O3 Li1 O7 86.26(14) yes . . .
O4 Li1 O5 79.60(14) yes . . .
O4 Li1 O7 115.8(2) yes . . .
O5 Li1 O7 87.82(19) yes . . .
Li1 O7 H1 123(2) no . . .
Li1 O7 H6 123(3) no . . .
H1 O7 H6 114(3) no . . .
C1 C2 H2 119.494 no . . .
C3 C2 H2 119.497 no . . .
C2 C3 H3 120.225 no . . .
C4 C3 H3 120.221 no . . .
C3 C4 H4 119.600 no . . .
C5 C4 H4 119.602 no . . .
C4 C5 H5 120.420 no . . .
C6 C5 H5 120.429 no . . .
O2 C8 H8A 109.813 no . . .
O2 C8 H8B 109.819 no . . .
C7 C8 H8A 109.823 no . . .
C7 C8 H8B 109.823 no . . .
H8A C8 H8B 108.256 no . . .
O2 C9 H9A 109.798 no . . .
O2 C9 H9B 109.798 no . . .
C10 C9 H9A 109.812 no . . .
C10 C9 H9B 109.803 no . . .
H9A C9 H9B 108.253 no . . .
O3 C10 H10A 109.828 no . . .
O3 C10 H10B 109.829 no . . .
C9 C10 H10A 109.829 no . . .
C9 C10 H10B 109.828 no . . .
H10A C10 H10B 108.263 no . . .
O3 C11 H11A 110.394 no . . .
O3 C11 H11B 110.393 no . . .
C12 C11 H11A 110.400 no . . .
C12 C11 H11B 110.394 no . . .
H11A C11 H11B 108.609 no . . .
O4 C12 H12A 110.224 no . . .
O4 C12 H12B 110.210 no . . .
C11 C12 H12A 110.217 no . . .
C11 C12 H12B 110.217 no . . .
H12A C12 H12B 108.501 no . . .
O4 C13 H13A 110.157 no . . .
O4 C13 H13B 110.166 no . . .
C14 C13 H13A 110.162 no . . .
C14 C13 H13B 110.160 no . . .
H13A C13 H13B 108.459 no . . .
O5 C14 H14A 110.123 no . . .
O5 C14 H14B 110.126 no . . .
C13 C14 H14A 110.123 no . . .
C13 C14 H14B 110.128 no . . .
H14A C14 H14B 108.440 no . . .
O5 C15 H15A 109.792 no . . .
O5 C15 H15B 109.787 no . . .
C16 C15 H15A 109.788 no . . .
C16 C15 H15B 109.796 no . . .
H15A C15 H15B 108.238 no . . .
O6 C16 H16A 110.299 no . . .
O6 C16 H16B 110.310 no . . .
C15 C16 H16A 110.295 no . . .
C15 C16 H16B 110.303 no . . .
H16A C16 H16B 108.552 no . . .
C17 C18 H18 120.612 no . . .
C19 C18 H18 120.608 no . . .
C18 C19 H19 119.442 no . . .
C20 C19 H19 119.444 no . . .
C19 C20 H20 120.248 no . . .
C21 C20 H20 120.247 no . . .
C20 C21 H21 119.653 no . . .
C22 C21 H21 119.657 no . . .
C23 C24 H24 119.957 no . . .
C25 C24 H24 119.957 no . . .
C24 C25 H25 119.615 no . . .
C26 C25 H25 119.607 no . . .
C25 C26 H26 120.088 no . . .
C27 C26 H26 120.085 no . . .
C26 C27 H27 120.205 no . . .
C28 C27 H27 120.212 no . . .
C23 C28 H28 119.322 no . . .
C27 C28 H28 119.326 no . . .
Cl1 C29 H29A 109.229 no . . .
Cl1 C29 H29B 109.233 no . . .
Cl2 C29 H29A 109.227 no . . .
Cl2 C29 H29B 109.231 no . . .
H29A C29 H29B 107.919 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C22 C17 165.37(13) no . . . .
C1 As1 C22 C21 -14.45(17) no . . . .
C22 As1 C1 C2 121.57(13) no . . . .
C22 As1 C1 C6 -68.31(13) no . . . .
C1 As1 C23 C24 -127.87(12) no . . . .
C1 As1 C23 C28 55.30(14) no . . . .
C23 As1 C1 C2 22.26(13) no . . . .
C23 As1 C1 C6 -167.62(11) no . . . .
C22 As1 C23 C24 130.37(12) no . . . .
C22 As1 C23 C28 -46.46(14) no . . . .
C23 As1 C22 C17 -92.74(14) no . . . .
C23 As1 C22 C21 87.44(16) no . . . .
F3 P1 F1 Li1 2.15(10) no . . . .
F4 P1 F1 Li1 -177.83(10) no . . . .
F5 P1 F1 Li1 91.28(11) no . . . .
F6 P1 F1 Li1 -87.52(10) no . . . .
P1 F1 Li1 O3 -106.26(13) no . . . .
P1 F1 Li1 O4 174.12(10) no . . . .
P1 F1 Li1 O5 94.74(15) no . . . .
P1 F1 Li1 O7 -18.9(5) no . . . .
C6 O1 C7 C8 -170.50(13) no . . . .
C7 O1 C6 C1 166.95(13) no . . . .
C7 O1 C6 C5 -13.4(2) no . . . .
C8 O2 C9 C10 173.05(15) no . . . .
C9 O2 C8 C7 -177.06(15) no . . . .
C10 O3 C11 C12 166.16(13) no . . . .
C11 O3 C10 C9 179.58(14) no . . . .
C10 O3 Li1 F1 71.7(2) no . . . .
C10 O3 Li1 O4 161.56(18) no . . . .
C10 O3 Li1 O5 -159.0(4) no . . . .
C10 O3 Li1 O7 -81.3(2) no . . . .
Li1 O3 C10 C9 42.4(3) no . . . .
C11 O3 Li1 F1 -68.10(18) no . . . .
C11 O3 Li1 O4 21.75(19) no . . . .
C11 O3 Li1 O5 61.2(5) no . . . .
C11 O3 Li1 O7 138.85(16) no . . . .
Li1 O3 C11 C12 -47.30(19) no . . . .
C12 O4 C13 C14 178.65(13) no . . . .
C13 O4 C12 C11 -163.24(14) no . . . .
C12 O4 Li1 F1 102.65(17) no . . . .
C12 O4 Li1 O3 9.8(2) no . . . .
C12 O4 Li1 O5 -153.27(16) no . . . .
C12 O4 Li1 O7 -70.8(3) no . . . .
Li1 O4 C12 C11 -38.4(2) no . . . .
C13 O4 Li1 F1 -130.52(14) no . . . .
C13 O4 Li1 O3 136.66(13) no . . . .
C13 O4 Li1 O5 -26.44(15) no . . . .
C13 O4 Li1 O7 56.0(2) no . . . .
Li1 O4 C13 C14 51.81(17) no . . . .
C14 O5 C15 C16 176.49(15) no . . . .
C15 O5 C14 C13 -166.18(15) no . . . .
C14 O5 Li1 F1 84.06(17) no . . . .
C14 O5 Li1 O3 -43.2(5) no . . . .
C14 O5 Li1 O4 -3.72(17) no . . . .
C14 O5 Li1 O7 -120.45(15) no . . . .
Li1 O5 C14 C13 31.2(2) no . . . .
C15 O5 Li1 F1 -73.0(2) no . . . .
C15 O5 Li1 O3 159.7(3) no . . . .
C15 O5 Li1 O4 -160.80(17) no . . . .
C15 O5 Li1 O7 82.5(2) no . . . .
Li1 O5 C15 C16 -27.0(3) no . . . .
C16 O6 C17 C18 7.0(3) no . . . .
C16 O6 C17 C22 -173.39(15) no . . . .
C17 O6 C16 C15 175.18(14) no . . . .
As1 C1 C2 C3 170.29(11) no . . . .
As1 C1 C6 O1 8.2(2) no . . . .
As1 C1 C6 C5 -171.50(10) no . . . .
C2 C1 C6 O1 178.79(14) no . . . .
C2 C1 C6 C5 -0.9(2) no . . . .
C6 C1 C2 C3 0.2(2) no . . . .
C1 C2 C3 C4 0.1(3) no . . . .
C2 C3 C4 C5 0.1(3) no . . . .
C3 C4 C5 C6 -0.8(3) no . . . .
C4 C5 C6 O1 -178.48(15) no . . . .
C4 C5 C6 C1 1.2(3) no . . . .
O1 C7 C8 O2 -75.52(19) no . . . .
O2 C9 C10 O3 63.20(19) no . . . .
O3 C11 C12 O4 57.70(19) no . . . .
O4 C13 C14 O5 -55.0(2) no . . . .
O5 C15 C16 O6 -69.4(2) no . . . .
O6 C17 C18 C19 179.08(17) no . . . .
O6 C17 C22 As1 0.5(2) no . . . .
O6 C17 C22 C21 -179.67(15) no . . . .
C18 C17 C22 As1 -179.87(17) no . . . .
C18 C17 C22 C21 -0.0(3) no . . . .
C22 C17 C18 C19 -0.5(3) no . . . .
C17 C18 C19 C20 0.7(3) no . . . .
C18 C19 C20 C21 -0.3(3) no . . . .
C19 C20 C21 C22 -0.3(3) no . . . .
C20 C21 C22 As1 -179.73(17) no . . . .
C20 C21 C22 C17 0.5(3) no . . . .
As1 C23 C24 C25 -177.31(13) no . . . .
As1 C23 C28 C27 178.48(12) no . . . .
C24 C23 C28 C27 1.6(3) no . . . .
C28 C23 C24 C25 -0.3(3) no . . . .
C23 C24 C25 C26 -1.2(4) no . . . .
C24 C25 C26 C27 1.4(4) no . . . .
C25 C26 C27 C28 -0.1(4) no . . . .
C26 C27 C28 C23 -1.4(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
As1 O1 2.9566(19) no . .
As1 O6 2.8836(16) no . .
As1 O7 3.470(2) no . .
F1 C11 3.307(3) no . .
F3 O7 3.308(3) no . .
F3 C9 3.533(3) no . .
F3 C16 3.431(3) no . .
F3 Li1 2.528(4) no . .
F5 O3 3.593(3) no . .
F5 C9 3.520(3) no . .
F5 C10 3.351(3) no . .
F5 Li1 3.537(5) no . .
F6 C16 3.582(3) no . .
F6 Li1 3.459(4) no . .
O1 O2 2.947(3) no . .
O1 O7 3.303(2) no . .
O1 C21 3.273(2) no . .
O1 C22 3.138(2) no . .
O2 O3 2.823(2) no . .
O2 O7 2.810(2) no . .
O5 O6 2.856(2) no . .
O6 O7 2.978(2) no . .
O7 C8 3.449(3) no . .
O7 C9 3.198(3) no . .
O7 C10 3.573(3) no . .
O7 C16 3.487(3) no . .
O7 C17 3.400(3) no . .
C1 C4 2.791(3) no . .
C1 C21 3.227(3) no . .
C1 C28 3.450(3) no . .
C2 C5 2.781(4) no . .
C2 C23 3.215(3) no . .
C2 C28 3.374(3) no . .
C3 C6 2.780(4) no . .
C5 C7 2.794(4) no . .
C6 C21 3.482(3) no . .
C6 C22 3.496(3) no . .
C9 Li1 3.477(4) no . .
C16 C18 2.845(3) no . .
C16 Li1 3.540(4) no . .
C17 C20 2.780(3) no . .
C18 C21 2.792(3) no . .
C19 C22 2.788(3) no . .
C21 C28 3.590(4) no . .
C22 C28 3.280(4) no . .
C23 C26 2.792(4) no . .
C24 C27 2.776(4) no . .
C25 C28 2.751(4) no . .
F1 C20 3.468(3) no . 1_455
F2 C7 3.224(3) no . 2_765
F2 C26 3.356(3) no . 2_775
F2 C27 3.294(3) no . 2_775
F2 C29 3.150(3) no . 1_554
F3 C8 3.536(3) no . 2_765
F4 C10 3.302(3) no . 2_665
F4 C11 3.520(3) no . 2_665
F4 C20 3.511(3) no . 1_455
F4 C29 3.230(3) no . 1_554
F5 C11 3.461(3) no . 2_665
F6 C14 3.177(3) no . 2_675
F6 C15 3.274(2) no . 2_675
F6 C27 3.418(3) no . 2_775
O1 C4 3.488(3) no . 2_766
O2 C3 3.270(3) no . 2_766
O6 C18 3.442(3) no . 2_775
O6 C19 3.564(3) no . 2_775
O7 C4 3.444(3) no . 2_766
C3 O2 3.270(3) no . 2_766
C4 O1 3.488(3) no . 2_766
C4 O7 3.444(3) no . 2_766
C5 C6 3.530(3) no . 2_766
C6 C5 3.530(3) no . 2_766
C7 F2 3.224(3) no . 2_765
C8 F3 3.536(3) no . 2_765
C10 F4 3.302(3) no . 2_665
C11 F4 3.520(3) no . 2_665
C11 F5 3.461(3) no . 2_665
C14 F6 3.177(3) no . 2_675
C15 F6 3.274(2) no . 2_675
C16 C19 3.546(4) no . 2_775
C17 C18 3.553(3) no . 2_775
C18 O6 3.442(3) no . 2_775
C18 C17 3.553(3) no . 2_775
C19 O6 3.564(3) no . 2_775
C19 C16 3.546(4) no . 2_775
C20 F1 3.468(3) no . 1_655
C20 F4 3.511(3) no . 1_655
C26 F2 3.356(3) no . 2_775
C27 F2 3.294(3) no . 2_775
C27 F6 3.418(3) no . 2_775
C29 F2 3.150(3) no . 1_556
C29 F4 3.230(3) no . 1_556
As1 H1 2.77(4) no . .
As1 H2 3.0435 no . .
As1 H6 3.57(4) no . .
As1 H21 3.0856 no . .
As1 H24 2.9437 no . .
As1 H28 3.0274 no . .
P1 H16A 3.5411 no . .
F1 H10A 3.4858 no . .
F1 H11B 2.8696 no . .
F3 H9B 2.6152 no . .
F3 H16A 2.4938 no . .
F5 H9B 2.9536 no . .
F5 H10A 2.7244 no . .
F6 H15B 3.2876 no . .
F6 H16A 2.8478 no . .
O1 H1 3.17(3) no . .
O1 H5 2.6439 no . .
O1 H6 2.75(3) no . .
O1 H8A 2.4853 no . .
O1 H8B 3.2109 no . .
O1 H21 3.0899 no . .
O2 H1 3.36(4) no . .
O2 H6 2.09(3) no . .
O2 H10A 3.2267 no . .
O2 H10B 2.5748 no . .
O3 H1 3.55(4) no . .
O3 H6 2.67(3) no . .
O3 H9A 3.2224 no . .
O3 H9B 2.5706 no . .
O3 H12A 3.1995 no . .
O3 H12B 2.5693 no . .
O4 H11A 3.2097 no . .
O4 H11B 2.5849 no . .
O4 H14A 2.6068 no . .
O4 H14B 3.2079 no . .
O5 H1 2.70(3) no . .
O5 H6 3.59(3) no . .
O5 H13A 2.6128 no . .
O5 H13B 3.2141 no . .
O5 H16A 2.5408 no . .
O5 H16B 3.2295 no . .
O6 H1 2.33(3) no . .
O6 H6 3.54(3) no . .
O6 H15A 2.4940 no . .
O6 H15B 3.2014 no . .
O6 H18 2.6573 no . .
O7 H8A 3.1895 no . .
O7 H9B 2.8663 no . .
O7 H13A 3.2521 no . .
O7 H16A 3.2609 no . .
C1 H3 3.2639 no . .
C1 H5 3.2664 no . .
C1 H21 2.7546 no . .
C1 H28 3.1870 no . .
C2 H4 3.2334 no . .
C2 H21 3.5438 no . .
C2 H28 3.1816 no . .
C3 H5 3.2509 no . .
C4 H2 3.2306 no . .
C5 H3 3.2525 no . .
C6 H2 3.2421 no . .
C6 H4 3.2422 no . .
C6 H21 2.9777 no . .
C7 H5 2.4949 no . .
C7 H6 3.24(3) no . .
C8 H6 2.76(3) no . .
C8 H9A 2.5150 no . .
C8 H9B 2.6141 no . .
C9 H6 2.72(4) no . .
C9 H8A 2.5856 no . .
C9 H8B 2.5439 no . .
C10 H6 3.23(4) no . .
C10 H11A 2.5231 no . .
C10 H11B 2.7108 no . .
C11 H10A 2.5974 no . .
C11 H10B 2.6032 no . .
C12 H13A 2.5803 no . .
C12 H13B 2.5993 no . .
C13 H12A 2.7131 no . .
C13 H12B 2.4841 no . .
C14 H15A 2.5593 no . .
C14 H15B 2.6082 no . .
C15 H1 3.37(3) no . .
C15 H14A 2.6905 no . .
C15 H14B 2.4996 no . .
C16 H1 3.07(3) no . .
C16 H18 2.5579 no . .
C17 H1 2.81(3) no . .
C17 H16A 2.6281 no . .
C17 H16B 2.6881 no . .
C17 H19 3.2365 no . .
C17 H21 3.2470 no . .
C18 H16A 2.7731 no . .
C18 H16B 2.8099 no . .
C18 H20 3.2582 no . .
C19 H21 3.2378 no . .
C20 H18 3.2587 no . .
C21 H19 3.2382 no . .
C21 H28 2.9406 no . .
C22 H1 2.97(3) no . .
C22 H18 3.2719 no . .
C22 H20 3.2623 no . .
C22 H28 2.9733 no . .
C23 H2 2.7245 no . .
C23 H25 3.2470 no . .
C23 H27 3.2587 no . .
C24 H2 3.5682 no . .
C24 H26 3.2431 no . .
C24 H28 3.2323 no . .
C25 H27 3.2281 no . .
C26 H24 3.2401 no . .
C26 H28 3.2278 no . .
C27 H25 3.2254 no . .
C28 H2 2.8054 no . .
C28 H21 3.4971 no . .
C28 H24 3.2365 no . .
C28 H26 3.2324 no . .
Li1 H9B 3.0139 no . .
Li1 H10A 3.5729 no . .
Li1 H11B 3.0989 no . .
Li1 H12B 3.2068 no . .
Li1 H13A 3.0084 no . .
Li1 H14A 3.3318 no . .
Li1 H16A 3.0883 no . .
H1 H8A 3.3813 no . .
H1 H9B 3.4782 no . .
H1 H13A 3.3357 no . .
H1 H16A 3.0385 no . .
H2 H3 2.3191 no . .
H2 H28 2.8049 no . .
H3 H4 2.3055 no . .
H4 H5 2.3279 no . .
H6 H8A 2.6443 no . .
H6 H9B 2.5667 no . .
H8A H9A 2.8119 no . .
H8A H9B 2.4629 no . .
H8B H9A 2.3102 no . .
H8B H9B 2.8995 no . .
H9A H10A 2.3217 no . .
H9A H10B 2.3617 no . .
H9B H10A 2.3615 no . .
H9B H10B 2.8270 no . .
H10A H11A 2.7589 no . .
H10A H11B 2.5632 no . .
H10B H11A 2.3647 no . .
H10B H11B 3.0588 no . .
H11A H12A 2.3728 no . .
H11A H12B 2.3481 no . .
H11B H12A 2.3498 no . .
H11B H12B 2.8382 no . .
H12A H13A 3.0555 no . .
H12A H13B 2.5839 no . .
H12B H13A 2.3147 no . .
H12B H13B 2.7305 no . .
H13A H14A 2.8340 no . .
H13A H14B 2.3301 no . .
H13B H14A 2.3297 no . .
H13B H14B 2.3807 no . .
H14A H15A 2.9946 no . .
H14A H15B 2.5607 no . .
H14B H15A 2.2998 no . .
H14B H15B 2.7754 no . .
H15A H16A 2.8307 no . .
H15A H16B 2.4031 no . .
H15B H16A 2.4090 no . .
H15B H16B 2.3029 no . .
H16A H18 2.3655 no . .
H16B H18 2.3526 no . .
H18 H19 2.3264 no . .
H19 H20 2.3093 no . .
H20 H21 2.3235 no . .
H21 H28 2.7323 no . .
H24 H25 2.3144 no . .
H25 H26 2.3016 no . .
H26 H27 2.3178 no . .
H27 H28 2.3073 no . .
Cl1 H4 3.4707 no . 2_766
Cl1 H5 3.0444 no . 2_766
Cl1 H13A 2.9933 no . .
Cl1 H14B 3.4792 no . .
Cl1 H24 2.9628 no . .
Cl1 H29B 3.3516 no . 2_676
Cl2 H10B 3.5752 no . 2_666
Cl2 H13A 3.3852 no . .
Cl2 H13B 3.1574 no . .
Cl2 H24 3.2872 no . 2_676
Cl2 H25 3.0337 no . 2_676
Cl2 H29B 3.1436 no . 2_676
P1 H20 3.5289 no . 1_455
P1 H27 3.4497 no . 2_775
P1 H29A 3.2710 no . 1_554
F1 H15B 3.5559 no . 2_675
F1 H20 2.6017 no . 1_455
F2 H8B 3.0872 no . 2_765
F2 H26 2.8002 no . 2_775
F2 H27 2.6743 no . 2_775
F2 H29A 2.4645 no . 1_554
F2 H29B 3.1443 no . 1_554
F3 H8B 2.6566 no . 2_765
F3 H27 3.4235 no . 2_775
F4 H10A 2.7857 no . 2_665
F4 H10B 2.9699 no . 2_665
F4 H11A 3.0096 no . 2_665
F4 H11B 3.2739 no . 2_665
F4 H15A 3.4921 no . 2_675
F4 H19 3.4051 no . 1_455
F4 H20 2.7132 no . 1_455
F4 H29A 2.4131 no . 1_554
F4 H29B 3.2774 no . 1_554
F5 H8B 3.2594 no . 2_765
F5 H10A 3.5496 no . 2_665
F5 H11A 3.3775 no . 2_665
F5 H11B 2.6912 no . 2_665
F6 H14A 2.8346 no . 2_675
F6 H14B 2.7160 no . 2_675
F6 H15A 2.9765 no . 2_675
F6 H15B 2.7931 no . 2_675
F6 H27 2.6006 no . 2_775
F6 H29A 3.5556 no . 1_554
F6 H29B 3.5821 no . 1_554
O2 H3 2.8165 no . 2_766
O3 H3 2.9991 no . 2_766
O4 H21 2.9581 no . 1_455
O5 H15B 3.3695 no . 2_675
O6 H18 3.4774 no . 2_775
O7 H4 2.8225 no . 2_766
C1 H5 3.5358 no . 2_766
C1 H12A 3.1845 no . 1_655
C2 H12A 3.1407 no . 1_655
C2 H13B 3.1947 no . 1_655
C2 H25 3.4412 no . 2_776
C3 H6 3.35(3) no . 2_766
C3 H12A 2.9734 no . 1_655
C3 H12B 3.4458 no . 2_766
C3 H13B 3.5151 no . 1_655
C4 H1 3.59(3) no . 2_766
C4 H6 3.13(3) no . 2_766
C4 H12A 2.8224 no . 1_655
C4 H12B 3.5407 no . 1_655
C4 H12B 3.2979 no . 2_766
C5 H12A 2.8558 no . 1_655
C6 H12A 3.0418 no . 1_655
C7 H26 3.1806 no . 1_545
C8 H9A 3.5240 no . 2_765
C8 H9B 3.2584 no . 2_765
C8 H26 3.4614 no . 1_545
C9 H8A 3.2099 no . 2_765
C9 H8B 3.5801 no . 2_765
C9 H19 3.5269 no . 2_765
C10 H3 3.3261 no . 2_766
C10 H19 3.3441 no . 2_765
C10 H20 3.4422 no . 2_765
C11 H3 3.5066 no . 2_766
C11 H29A 3.5825 no . 2_666
C12 H4 3.5198 no . 2_766
C12 H21 3.1877 no . 1_455
C13 H4 3.5922 no . 2_766
C13 H28 3.1629 no . 1_455
C14 H15B 3.3132 no . 2_675
C14 H27 3.3490 no . 1_455
C14 H28 3.2339 no . 1_455
C15 H14A 3.3610 no . 2_675
C15 H15B 3.2980 no . 2_675
C16 H14A 3.5142 no . 2_675
C17 H16B 3.2350 no . 2_775
C17 H18 3.4328 no . 2_775
C18 H9A 3.4205 no . 2_765
C18 H16B 3.1476 no . 2_775
C19 H9A 2.9067 no . 2_765
C19 H10A 3.4790 no . 2_765
C19 H10B 3.4530 no . 2_765
C19 H15A 3.1992 no . 2_775
C19 H16B 2.9840 no . 2_775
C20 H9A 3.2423 no . 2_765
C20 H10A 3.1962 no . 2_765
C20 H15A 3.3666 no . 2_775
C20 H16B 2.9438 no . 2_775
C21 H16B 3.0519 no . 2_775
C22 H16B 3.2009 no . 2_775
C23 H18 3.1545 no . 2_775
C24 H18 3.3437 no . 2_775
C24 H19 3.3341 no . 2_775
C25 H2 3.3802 no . 2_776
C25 H18 3.4326 no . 2_775
C25 H19 3.3776 no . 2_775
C26 H18 3.3672 no . 2_775
C27 H14A 3.5122 no . 1_655
C27 H16A 3.5095 no . 2_775
C27 H18 3.1687 no . 2_775
C28 H13B 3.1865 no . 1_655
C28 H14A 3.3711 no . 1_655
C28 H16B 3.2585 no . 2_775
C28 H18 3.0357 no . 2_775
C29 H11A 3.4094 no . 2_666
C29 H29B 3.1884 no . 2_676
H1 C4 3.59(3) no . 2_766
H1 H4 2.9637 no . 2_766
H2 C25 3.3802 no . 2_776
H2 H13B 3.0779 no . 1_655
H2 H25 2.6480 no . 2_776
H2 H26 3.4270 no . 2_776
H3 O2 2.8165 no . 2_766
H3 O3 2.9991 no . 2_766
H3 C10 3.3261 no . 2_766
H3 C11 3.5066 no . 2_766
H3 H6 3.1190 no . 2_766
H3 H10B 2.9547 no . 2_766
H3 H11A 3.2994 no . 2_766
H3 H12A 3.4892 no . 1_655
H3 H12B 2.9966 no . 2_766
H3 H25 3.5138 no . 2_776
H4 Cl1 3.4707 no . 2_766
H4 O7 2.8225 no . 2_766
H4 C12 3.5198 no . 2_766
H4 C13 3.5922 no . 2_766
H4 H1 2.9637 no . 2_766
H4 H6 2.6875 no . 2_766
H4 H12A 3.2739 no . 1_655
H4 H12B 2.6973 no . 2_766
H4 H13A 2.7436 no . 2_766
H5 Cl1 3.0444 no . 2_766
H5 C1 3.5358 no . 2_766
H5 H12A 3.3136 no . 1_655
H6 C3 3.35(3) no . 2_766
H6 C4 3.13(3) no . 2_766
H6 H3 3.1190 no . 2_766
H6 H4 2.6875 no . 2_766
H8A C9 3.2099 no . 2_765
H8A H9A 2.7070 no . 2_765
H8A H9B 2.8063 no . 2_765
H8B F2 3.0872 no . 2_765
H8B F3 2.6566 no . 2_765
H8B F5 3.2594 no . 2_765
H8B C9 3.5801 no . 2_765
H8B H9A 3.4924 no . 2_765
H8B H9B 2.7989 no . 2_765
H8B H26 3.0644 no . 1_545
H9A C8 3.5240 no . 2_765
H9A C18 3.4205 no . 2_765
H9A C19 2.9067 no . 2_765
H9A C20 3.2423 no . 2_765
H9A H8A 2.7070 no . 2_765
H9A H8B 3.4924 no . 2_765
H9A H19 2.8861 no . 2_765
H9A H20 3.4315 no . 2_765
H9B C8 3.2584 no . 2_765
H9B H8A 2.8063 no . 2_765
H9B H8B 2.7989 no . 2_765
H10A F4 2.7857 no . 2_665
H10A F5 3.5496 no . 2_665
H10A C19 3.4790 no . 2_765
H10A C20 3.1962 no . 2_765
H10A H19 3.2409 no . 2_765
H10A H20 2.7169 no . 2_765
H10B Cl2 3.5752 no . 2_666
H10B F4 2.9699 no . 2_665
H10B C19 3.4530 no . 2_765
H10B H3 2.9547 no . 2_766
H10B H19 2.8582 no . 2_765
H10B H20 3.4482 no . 2_765
H10B H25 3.4859 no . 1_545
H10B H29A 3.4431 no . 2_666
H11A F4 3.0096 no . 2_665
H11A F5 3.3775 no . 2_665
H11A C29 3.4094 no . 2_666
H11A H3 3.2994 no . 2_766
H11A H29A 2.6457 no . 2_666
H11B F4 3.2739 no . 2_665
H11B F5 2.6912 no . 2_665
H11B H20 3.3244 no . 1_455
H11B H21 3.2264 no . 1_455
H12A C1 3.1845 no . 1_455
H12A C2 3.1407 no . 1_455
H12A C3 2.9734 no . 1_455
H12A C4 2.8224 no . 1_455
H12A C5 2.8558 no . 1_455
H12A C6 3.0418 no . 1_455
H12A H3 3.4892 no . 1_455
H12A H4 3.2739 no . 1_455
H12A H5 3.3136 no . 1_455
H12A H21 2.6781 no . 1_455
H12B C3 3.4458 no . 2_766
H12B C4 3.5407 no . 1_455
H12B C4 3.2979 no . 2_766
H12B H3 2.9966 no . 2_766
H12B H4 2.6973 no . 2_766
H12B H12B 3.3030 no . 2_666
H13A Cl1 2.9933 no . .
H13A Cl2 3.3852 no . .
H13A H4 2.7436 no . 2_766
H13B Cl2 3.1574 no . .
H13B C2 3.1947 no . 1_455
H13B C3 3.5151 no . 1_455
H13B C28 3.1865 no . 1_455
H13B H2 3.0779 no . 1_455
H13B H21 3.3035 no . 1_455
H13B H27 3.4541 no . 1_455
H13B H28 2.4882 no . 1_455
H14A F6 2.8346 no . 2_675
H14A C15 3.3610 no . 2_675
H14A C16 3.5142 no . 2_675
H14A C27 3.5122 no . 1_455
H14A C28 3.3711 no . 1_455
H14A H15B 2.5324 no . 2_675
H14A H16A 3.4326 no . 2_675
H14A H16B 3.2041 no . 2_675
H14A H27 2.9730 no . 1_455
H14A H28 2.6717 no . 1_455
H14B Cl1 3.4792 no . .
H14B F6 2.7160 no . 2_675
H14B H27 2.9273 no . 1_455
H14B H28 3.4479 no . 1_455
H14B H29B 3.1331 no . 2_676
H15A F4 3.4921 no . 2_675
H15A F6 2.9765 no . 2_675
H15A C19 3.1992 no . 2_775
H15A C20 3.3666 no . 2_775
H15A H19 2.9929 no . 2_775
H15A H20 3.2938 no . 2_775
H15B F1 3.5559 no . 2_675
H15B F6 2.7931 no . 2_675
H15B O5 3.3695 no . 2_675
H15B C14 3.3132 no . 2_675
H15B C15 3.2980 no . 2_675
H15B H14A 2.5324 no . 2_675
H15B H15B 2.5006 no . 2_675
H15B H20 3.5280 no . 2_775
H16A C27 3.5095 no . 2_775
H16A H14A 3.4326 no . 2_675
H16A H27 3.3396 no . 2_775
H16B C17 3.2350 no . 2_775
H16B C18 3.1476 no . 2_775
H16B C19 2.9840 no . 2_775
H16B C20 2.9438 no . 2_775
H16B C21 3.0519 no . 2_775
H16B C22 3.2009 no . 2_775
H16B C28 3.2585 no . 2_775
H16B H14A 3.2041 no . 2_675
H16B H19 3.4468 no . 2_775
H16B H20 3.3924 no . 2_775
H16B H21 3.5510 no . 2_775
H16B H28 2.9556 no . 2_775
H18 O6 3.4774 no . 2_775
H18 C17 3.4328 no . 2_775
H18 C23 3.1545 no . 2_775
H18 C24 3.3437 no . 2_775
H18 C25 3.4326 no . 2_775
H18 C26 3.3672 no . 2_775
H18 C27 3.1687 no . 2_775
H18 C28 3.0357 no . 2_775
H18 H28 3.4133 no . 2_775
H19 F4 3.4051 no . 1_655
H19 C9 3.5269 no . 2_765
H19 C10 3.3441 no . 2_765
H19 C24 3.3341 no . 2_775
H19 C25 3.3776 no . 2_775
H19 H9A 2.8861 no . 2_765
H19 H10A 3.2409 no . 2_765
H19 H10B 2.8582 no . 2_765
H19 H15A 2.9929 no . 2_775
H19 H16B 3.4468 no . 2_775
H19 H24 3.3737 no . 2_775
H19 H25 3.4280 no . 2_775
H20 P1 3.5289 no . 1_655
H20 F1 2.6017 no . 1_655
H20 F4 2.7132 no . 1_655
H20 C10 3.4422 no . 2_765
H20 H9A 3.4315 no . 2_765
H20 H10A 2.7169 no . 2_765
H20 H10B 3.4482 no . 2_765
H20 H11B 3.3244 no . 1_655
H20 H15A 3.2938 no . 2_775
H20 H15B 3.5280 no . 2_775
H20 H16B 3.3924 no . 2_775
H21 O4 2.9581 no . 1_655
H21 C12 3.1877 no . 1_655
H21 H11B 3.2264 no . 1_655
H21 H12A 2.6781 no . 1_655
H21 H13B 3.3035 no . 1_655
H21 H16B 3.5510 no . 2_775
H24 Cl1 2.9628 no . .
H24 Cl2 3.2872 no . 2_676
H24 H19 3.3737 no . 2_775
H25 Cl2 3.0337 no . 2_676
H25 C2 3.4412 no . 2_776
H25 H2 2.6480 no . 2_776
H25 H3 3.5138 no . 2_776
H25 H10B 3.4859 no . 1_565
H25 H19 3.4280 no . 2_775
H26 F2 2.8002 no . 2_775
H26 C7 3.1806 no . 1_565
H26 C8 3.4614 no . 1_565
H26 H2 3.4270 no . 2_776
H26 H8B 3.0644 no . 1_565
H27 P1 3.4497 no . 2_775
H27 F2 2.6743 no . 2_775
H27 F3 3.4235 no . 2_775
H27 F6 2.6006 no . 2_775
H27 C14 3.3490 no . 1_655
H27 H13B 3.4541 no . 1_655
H27 H14A 2.9730 no . 1_655
H27 H14B 2.9273 no . 1_655
H27 H16A 3.3396 no . 2_775
H27 H29B 3.3916 no . 2_776
H28 C13 3.1629 no . 1_655
H28 C14 3.2339 no . 1_655
H28 H13B 2.4882 no . 1_655
H28 H14A 2.6717 no . 1_655
H28 H14B 3.4479 no . 1_655
H28 H16B 2.9556 no . 2_775
H28 H18 3.4133 no . 2_775
H29A P1 3.2710 no . 1_556
H29A F2 2.4645 no . 1_556
H29A F4 2.4131 no . 1_556
H29A F6 3.5556 no . 1_556
H29A C11 3.5825 no . 2_666
H29A H10B 3.4431 no . 2_666
H29A H11A 2.6457 no . 2_666
H29B Cl1 3.3516 no . 2_676
H29B Cl2 3.1436 no . 2_676
H29B F2 3.1443 no . 1_556
H29B F4 3.2774 no . 1_556
H29B F6 3.5821 no . 1_556
H29B C29 3.1884 no . 2_676
H29B H14B 3.1331 no . 2_676
H29B H27 3.3916 no . 2_776
H29B H29B 2.8595 no . 2_676

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H1 O6 . . . 2.978(2) 0.79(4) 2.33(3) 140(3) no
O7 H6 O2 . . . 2.810(2) 0.78(3) 2.09(3) 153(3) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_bis(o-anisyl)phenylarsine
_database_code_depnum_ccdc_archive 'CCDC 2034459'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C20 H19 As O2), C H2 Cl2'
_chemical_formula_sum            'C81 H78 As4 Cl2 O8'
_chemical_formula_weight         1550.01
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   22.1368(10)
_cell_length_b                   7.4077(3)
_cell_length_c                   21.7648(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.278(4)
_cell_angle_gamma                90
_cell_volume                     3569.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6109
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.8960
_cell_measurement_theta_min      3.4040
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (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    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1588
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -1 0.3876
0 -2 1 0.3424
0 0 1 0.1258
0 0 -1 0.0381
2 0 -1 0.0651
-2 0 1 0.1759
1 0 1 0.1095
-1 0 -1 0.1300

_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9755
_diffrn_reflns_point_group_measured_fraction_full 0.727
_diffrn_reflns_point_group_measured_fraction_max 0.587
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.684
_diffrn_reflns_theta_min         2.618
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  67.00   0.10    5.00    --   30.00  54.00  90.00 1400
  2  ω    -31.00  45.00   0.10    5.00    --   30.00  54.00   0.00  760
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.255
_reflns_Friedel_fraction_full    0.418
_reflns_Friedel_fraction_max     0.255
_reflns_number_gt                7474
_reflns_number_total             7687
_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 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (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         2.590
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7687
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.135
_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)+(0.0599P)²+42.2537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H41A(0.5) H41B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C17(H17), C37(H37), C25(H25), C12(H12), C36(H36), C10(H10), C2(H2),
 C32(H32), C29(H29), C16(H16), C23(H23), C11(H11), C9(H9), C24(H24), C20(H20),
 C18(H18), C3(H3), C38(H38), C5(H5), C30(H30), C31(H31), C4(H4), C39(H39),
 C19(H19), C40(H40)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C27(H27A,H27B,H27C), C14(H14A,H14B,H14C), C34(H34A,H34B,H34C)
;
_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 0.59591(3) 0.71207(11) 0.27190(2) 0.01739(14) Uani 1 1 d . . . . .
As2 As 0.79056(3) 0.71618(11) -0.09479(2) 0.01734(14) Uani 1 1 d . . . . .
Cl1 Cl 0.43796(13) 0.9230(5) 0.02041(18) 0.0624(9) Uani 1 1 d . . . . .
O1 O 0.4976(3) 0.6466(9) 0.3614(2) 0.0234(12) Uani 1 1 d . . . . .
O3 O 0.8713(3) 0.6450(9) 0.0102(3) 0.0249(12) Uani 1 1 d . . . . .
O4 O 0.8299(3) 0.9888(9) -0.1814(2) 0.0268(12) Uani 1 1 d . . . . .
O2 O 0.6806(2) 0.9856(9) 0.3128(2) 0.0261(12) Uani 1 1 d . . . . .
C15 C 0.5514(3) 0.5857(10) 0.2070(3) 0.0187(13) Uani 1 1 d . . . . .
C33 C 0.7689(4) 0.9954(10) -0.1832(3) 0.0222(14) Uani 1 1 d . . . . .
C35 C 0.7270(3) 0.5825(9) -0.0527(3) 0.0155(11) Uani 1 1 d . . . . .
C22 C 0.7985(3) 1.0638(11) -0.0286(3) 0.0203(13) Uani 1 1 d . . . . .
H22 H 0.770659 1.107297 -0.058491 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5472(4) 0.3243(11) 0.1395(3) 0.0254(15) Uani 1 1 d . . . . .
H17 H 0.565207 0.217399 0.123958 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4920(3) 0.8221(11) 0.3443(3) 0.0196(14) Uani 1 1 d . . . . .
C37 C 0.6589(3) 0.3267(11) -0.0554(3) 0.0229(14) Uani 1 1 d . . . . .
H37 H 0.643257 0.223974 -0.076174 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6418(3) 0.8788(10) 0.2198(3) 0.0184(12) Uani 1 1 d . . . . .
C13 C 0.6820(3) 0.9957(11) 0.2492(3) 0.0220(13) Uani 1 1 d . . . . .
C21 C 0.8156(3) 0.8849(11) -0.0303(3) 0.0190(13) Uani 1 1 d . . . . .
C25 C 0.8785(4) 0.9383(12) 0.0596(3) 0.0250(15) Uani 1 1 d . . . . .
H25 H 0.905808 0.894948 0.089975 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7198(4) 1.1093(12) 0.2174(4) 0.0288(16) Uani 1 1 d . . . . .
H12 H 0.747394 1.185951 0.238396 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7039(3) 0.4328(11) -0.0825(3) 0.0198(13) Uani 1 1 d . . . . .
H36 H 0.718705 0.401372 -0.122002 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4617(4) 0.5846(14) 0.4120(3) 0.0298(17) Uani 1 1 d . . . . .
H7A H 0.418775 0.601301 0.402251 0.045 Uiso 1 1 calc R U . . .
H7B H 0.471998 0.653986 0.448932 0.045 Uiso 1 1 calc R U . . .
H7C H 0.469749 0.456315 0.419342 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7390(3) 0.8816(11) -0.1414(3) 0.0203(13) Uani 1 1 d . . . . .
C10 C 0.6766(4) 0.9999(12) 0.1219(3) 0.0267(15) Uani 1 1 d . . . . .
H10 H 0.674335 1.002833 0.078291 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5311(3) 1.0593(11) 0.2802(3) 0.0235(14) Uani 1 1 d . . . . .
H2 H 0.558847 1.100146 0.250051 0.028 Uiso 1 1 calc R U . . .
C32 C 0.7353(4) 1.1089(12) -0.2219(3) 0.0293(17) Uani 1 1 d . . . . .
H32 H 0.755548 1.188240 -0.249251 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6755(4) 0.8819(11) -0.1397(3) 0.0242(14) Uani 1 1 d . . . . .
H29 H 0.654845 0.805288 -0.111786 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5775(3) 0.4258(11) 0.1845(3) 0.0217(13) Uani 1 1 d . . . . .
H16 H 0.615585 0.386744 0.199640 0.026 Uiso 1 1 calc R U . . .
C1 C 0.5342(3) 0.8814(10) 0.2994(3) 0.0185(12) Uani 1 1 d . . . . .
C23 C 0.8208(4) 1.1829(10) 0.0159(3) 0.0258(16) Uani 1 1 d . . . . .
H23 H 0.809016 1.306271 0.016024 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7163(4) 1.1084(12) 0.1525(4) 0.0293(17) Uani 1 1 d . . . . .
H11 H 0.742258 1.185145 0.129677 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9203(4) 0.5824(14) 0.0476(4) 0.0345(19) Uani 1 1 d . . . . .
H27A H 0.911384 0.606122 0.090911 0.052 Uiso 1 1 calc R U . . .
H27B H 0.957404 0.645766 0.036060 0.052 Uiso 1 1 calc R U . . .
H27C H 0.925680 0.452322 0.041434 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6387(3) 0.8830(11) 0.1556(3) 0.0215(13) Uani 1 1 d . . . . .
H9 H 0.610915 0.806935 0.134580 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8567(4) 0.8227(11) 0.0148(4) 0.0215(15) Uani 1 1 d . . . . .
C24 C 0.8607(4) 1.1158(12) 0.0600(3) 0.0280(16) Uani 1 1 d . . . . .
H24 H 0.875854 1.194295 0.090891 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4952(3) 0.6394(11) 0.1836(3) 0.0223(14) Uani 1 1 d . . . . .
H20 H 0.477217 0.747670 0.198100 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4920(4) 0.3773(13) 0.1180(4) 0.0292(16) Uani 1 1 d . . . . .
H18 H 0.471417 0.306063 0.088290 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4890(3) 1.1807(11) 0.3033(4) 0.0290(17) Uani 1 1 d . . . . .
H3 H 0.488228 1.302471 0.289595 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6375(4) 0.3744(12) 0.0026(4) 0.0276(16) Uani 1 1 d . . . . .
H38 H 0.606825 0.304142 0.021333 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4486(3) 0.9437(12) 0.3672(3) 0.0234(14) Uani 1 1 d . . . . .
H5 H 0.419929 0.904021 0.396546 0.028 Uiso 1 1 calc R U . . .
C30 C 0.6426(4) 0.9963(12) -0.1793(4) 0.0308(17) Uani 1 1 d . . . . .
H30 H 0.599720 0.998221 -0.177877 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6732(5) 1.1061(12) -0.2206(4) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.650878 1.180086 -0.248241 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4479(3) 1.1191(13) 0.3471(4) 0.0288(17) Uani 1 1 d . . . . .
H4 H 0.418815 1.200434 0.363273 0.035 Uiso 1 1 calc R U . . .
C39 C 0.6606(4) 0.5222(12) 0.0326(3) 0.0285(16) Uani 1 1 d . . . . .
H39 H 0.645809 0.552345 0.072169 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4656(4) 0.5384(13) 0.1399(4) 0.0293(16) Uani 1 1 d . . . . .
H19 H 0.427519 0.576665 0.124435 0.035 Uiso 1 1 calc R U . . .
C40 C 0.7055(3) 0.6291(11) 0.0062(3) 0.0225(14) Uani 1 1 d . . . . .
H40 H 0.721166 0.731128 0.027364 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7206(4) 1.1043(17) 0.3467(4) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.761749 1.092282 0.330878 0.064 Uiso 1 1 calc R U . . .
H14B H 0.720001 1.071710 0.390292 0.064 Uiso 1 1 calc R U . . .
H14C H 0.706975 1.229423 0.341755 0.064 Uiso 1 1 calc R U . . .
C34 C 0.8628(5) 1.0921(15) -0.2262(4) 0.040(2) Uani 1 1 d . . . . .
H34A H 0.857010 1.221218 -0.218254 0.059 Uiso 1 1 calc R U . . .
H34B H 0.847827 1.062933 -0.267462 0.059 Uiso 1 1 calc R U . . .
H34C H 0.905832 1.062642 -0.223290 0.059 Uiso 1 1 calc R U . . .
C41 C 0.500000 0.7960(19) 0.000000 0.040(3) Uani 1 2 d S T P . .
H41A H 0.488738 0.717103 -0.034944 0.047 Uiso 0.5 1 calc R U P . .
H41B H 0.511261 0.717098 0.034943 0.047 Uiso 0.5 1 calc R U P . .


_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 C15 1.957(7) . ?
As1 C8 1.965(7) . ?
As1 C1 1.950(7) . ?
As2 C35 1.952(6) . ?
As2 C21 1.957(7) . ?
As2 C28 1.955(7) . ?
Cl1 C41 1.725(8) . ?
O1 C6 1.358(10) . ?
O1 C7 1.437(8) . ?
O3 C27 1.431(10) . ?
O3 C26 1.359(10) . ?
O4 C33 1.350(10) . ?
O4 C34 1.439(9) . ?
O2 C13 1.388(9) . ?
O2 C14 1.446(11) . ?
C15 C16 1.408(10) . ?
C15 C20 1.399(10) . ?
C33 C28 1.407(10) . ?
C33 C32 1.402(11) . ?
C35 C36 1.382(10) . ?
C35 C40 1.413(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(11) . ?
C22 C23 1.398(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.402(11) . ?
C17 C18 1.363(12) . ?
C6 C1 1.424(9) . ?
C6 C5 1.410(11) . ?
C37 H37 0.9500 . ?
C37 C36 1.401(10) . ?
C37 C38 1.395(10) . ?
C8 C13 1.394(11) . ?
C8 C9 1.398(9) . ?
C13 C12 1.375(10) . ?
C21 C26 1.411(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(11) . ?
C25 C24 1.373(12) . ?
C12 H12 0.9500 . ?
C12 C11 1.415(12) . ?
C36 H36 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C28 C29 1.407(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(13) . ?
C10 C9 1.413(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.385(11) . ?
C2 C3 1.390(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.376(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.410(11) . ?
C16 H16 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.393(11) . ?
C11 H11 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9 0.9500 . ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.374(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.412(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.371(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(14) . ?
C31 H31 0.9500 . ?
C4 H4 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.396(10) . ?
C19 H19 0.9500 . ?
C40 H40 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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
C15 As1 C8 98.3(3) . . ?
C1 As1 C15 100.3(3) . . ?
C1 As1 C8 97.9(3) . . ?
C35 As2 C21 101.0(3) . . ?
C35 As2 C28 98.2(3) . . ?
C28 As2 C21 97.7(3) . . ?
C6 O1 C7 117.8(7) . . ?
C26 O3 C27 116.9(7) . . ?
C33 O4 C34 118.1(7) . . ?
C13 O2 C14 117.4(7) . . ?
C16 C15 As1 116.6(5) . . ?
C20 C15 As1 124.8(5) . . ?
C20 C15 C16 118.5(7) . . ?
O4 C33 C28 115.6(6) . . ?
O4 C33 C32 124.5(7) . . ?
C32 C33 C28 119.9(7) . . ?
C36 C35 As2 116.9(4) . . ?
C36 C35 C40 119.8(6) . . ?
C40 C35 As2 123.3(5) . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 121.9(7) . . ?
C23 C22 H22 119.0 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.6(7) . . ?
O1 C6 C1 115.1(7) . . ?
O1 C6 C5 125.1(7) . . ?
C5 C6 C1 119.8(7) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C38 C37 C36 119.0(7) . . ?
C13 C8 As1 117.1(5) . . ?
C13 C8 C9 118.3(6) . . ?
C9 C8 As1 124.6(6) . . ?
O2 C13 C8 114.1(6) . . ?
C12 C13 O2 123.4(7) . . ?
C12 C13 C8 122.5(7) . . ?
C22 C21 As2 123.8(5) . . ?
C22 C21 C26 118.1(7) . . ?
C26 C21 As2 118.0(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(7) . . ?
C13 C12 H12 121.0 . . ?
C13 C12 C11 118.0(8) . . ?
C11 C12 H12 121.0 . . ?
C35 C36 C37 121.0(6) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C33 C28 As2 115.9(5) . . ?
C33 C28 C29 119.3(7) . . ?
C29 C28 As2 124.6(6) . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(7) . . ?
C9 C10 H10 120.3 . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.6(6) . . ?
C3 C2 H2 118.7 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(8) . . ?
C31 C32 H32 119.8 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(8) . . ?
C30 C29 H29 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.0 . . ?
C6 C1 As1 118.4(6) . . ?
C2 C1 As1 123.6(5) . . ?
C2 C1 C6 117.9(7) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.2(7) . . ?
C24 C23 H23 120.9 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.5(7) . . ?
C10 C11 H11 119.2 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
O3 C26 C21 114.7(8) . . ?
O3 C26 C25 124.6(8) . . ?
C25 C26 C21 120.6(8) . . ?
C25 C24 C23 121.3(7) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.1(7) . . ?
C19 C20 H20 119.4 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(8) . . ?
C19 C18 H18 120.0 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(7) . . ?
C4 C3 H3 120.8 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.3(7) . . ?
C39 C38 H38 119.8 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(8) . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.8(8) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(7) . . ?
C5 C4 H4 119.4 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(7) . . ?
C40 C39 H39 119.3 . . ?
C20 C19 C18 119.8(8) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C35 C40 H40 120.7 . . ?
C39 C40 C35 118.6(7) . . ?
C39 C40 H40 120.7 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl1 C41 Cl1 113.9(8) . 2_655 ?
Cl1 C41 H41A 108.8 2_655 . ?
Cl1 C41 H41A 108.8 . . ?
Cl1 C41 H41B 108.8 . . ?
Cl1 C41 H41B 108.8 2_655 . ?
H41A C41 H41B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 C15 C16 C17 177.7(5) . . . . ?
As1 C15 C20 C19 -177.0(6) . . . . ?
As1 C8 C13 O2 -4.3(9) . . . . ?
As1 C8 C13 C12 175.2(6) . . . . ?
As1 C8 C9 C10 -175.7(6) . . . . ?
As2 C35 C36 C37 178.9(6) . . . . ?
As2 C35 C40 C39 -178.8(6) . . . . ?
As2 C21 C26 O3 -4.1(8) . . . . ?
As2 C21 C26 C25 176.5(5) . . . . ?
As2 C28 C29 C30 -174.3(6) . . . . ?
O1 C6 C1 As1 -3.1(9) . . . . ?
O1 C6 C1 C2 -179.7(7) . . . . ?
O1 C6 C5 C4 179.0(8) . . . . ?
O4 C33 C28 As2 -6.3(9) . . . . ?
O4 C33 C28 C29 179.2(7) . . . . ?
O4 C33 C32 C31 179.8(8) . . . . ?
O2 C13 C12 C11 -179.3(7) . . . . ?
C15 C20 C19 C18 0.0(12) . . . . ?
C33 C28 C29 C30 -0.2(11) . . . . ?
C33 C32 C31 C30 2.5(13) . . . . ?
C22 C21 C26 O3 179.8(6) . . . . ?
C22 C21 C26 C25 0.5(10) . . . . ?
C22 C23 C24 C25 0.9(11) . . . . ?
C17 C18 C19 C20 -1.0(12) . . . . ?
C6 C5 C4 C3 0.9(12) . . . . ?
C37 C38 C39 C40 0.5(13) . . . . ?
C8 C13 C12 C11 1.3(12) . . . . ?
C13 C8 C9 C10 1.6(11) . . . . ?
C13 C12 C11 C10 0.5(13) . . . . ?
C21 C22 C23 C24 -1.1(10) . . . . ?
C36 C35 C40 C39 -0.5(11) . . . . ?
C36 C37 C38 C39 -0.5(12) . . . . ?
C7 O1 C6 C1 172.2(7) . . . . ?
C7 O1 C6 C5 -8.0(11) . . . . ?
C28 C33 C32 C31 -1.8(12) . . . . ?
C28 C29 C30 C31 0.9(12) . . . . ?
C2 C3 C4 C5 0.0(13) . . . . ?
C32 C33 C28 As2 175.2(6) . . . . ?
C32 C33 C28 C29 0.7(11) . . . . ?
C29 C30 C31 C32 -2.1(13) . . . . ?
C16 C15 C20 C19 0.6(10) . . . . ?
C16 C17 C18 C19 1.5(12) . . . . ?
C1 C6 C5 C4 -1.2(11) . . . . ?
C1 C2 C3 C4 -0.8(12) . . . . ?
C23 C22 C21 As2 -175.4(5) . . . . ?
C23 C22 C21 C26 0.4(10) . . . . ?
C11 C10 C9 C8 0.1(12) . . . . ?
C27 O3 C26 C21 169.4(6) . . . . ?
C27 O3 C26 C25 -11.3(10) . . . . ?
C9 C8 C13 O2 178.2(7) . . . . ?
C9 C8 C13 C12 -2.4(11) . . . . ?
C9 C10 C11 C12 -1.2(12) . . . . ?
C26 C25 C24 C23 -0.1(12) . . . . ?
C24 C25 C26 O3 -179.9(7) . . . . ?
C24 C25 C26 C21 -0.6(11) . . . . ?
C20 C15 C16 C17 -0.1(10) . . . . ?
C18 C17 C16 C15 -1.0(11) . . . . ?
C3 C2 C1 As1 -175.9(6) . . . . ?
C3 C2 C1 C6 0.5(12) . . . . ?
C38 C37 C36 C35 0.0(11) . . . . ?
C38 C39 C40 C35 0.0(13) . . . . ?
C5 C6 C1 As1 177.1(6) . . . . ?
C5 C6 C1 C2 0.5(11) . . . . ?
C40 C35 C36 C37 0.5(11) . . . . ?
C14 O2 C13 C8 -179.3(8) . . . . ?
C14 O2 C13 C12 1.2(12) . . . . ?
C34 O4 C33 C28 175.4(7) . . . . ?
C34 O4 C33 C32 -6.1(11) . . . . ?

_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
;
####################################################################### 
# 
# 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_[AuCl(1)]
_database_code_depnum_ccdc_archive 'CCDC 2034880'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H21 As Au Cl O3'
_chemical_formula_moiety         'C22 H21 As Au Cl O3'
_chemical_formula_weight         640.75
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.795(6)
_cell_length_b                   10.171(7)
_cell_length_c                   13.223(9)
_cell_angle_alpha                94.097(3)
_cell_angle_beta                 102.500(9)
_cell_angle_gamma                110.848(8)
_cell_volume                     1064.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3389
_cell_measurement_theta_min      5.59
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612.00
_exptl_absorpt_coefficient_mu    8.620
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            11142
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         5.586
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4832
_reflns_number_gt                3965
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0745
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4832
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.96
_refine_diff_density_min         -3.60
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.24166(3) 0.16361(2) 0.30084(2) 0.01120(8) Uani 1 2 d . . .
As1 As 0.12881(7) 0.29312(6) 0.19043(4) 0.00911(13) Uani 1 2 d . . .
Cl1 Cl 0.35967(17) 0.04016(16) 0.40819(11) 0.0152(3) Uani 1 2 d . . .
O1 O -0.1505(5) 0.1180(4) 0.2934(3) 0.0129(8) Uani 1 2 d . . .
O2 O 0.0328(5) 0.3398(5) 0.4662(3) 0.0230(10) Uani 1 2 d . . .
O3 O 0.2856(5) 0.4912(4) 0.3811(3) 0.0210(10) Uani 1 2 d . . .
C1 C -0.0757(6) 0.3158(6) 0.2021(4) 0.0090(11) Uani 1 2 d . . .
C2 C -0.1131(7) 0.4273(6) 0.1598(4) 0.0148(13) Uani 1 2 d . . .
C3 C -0.2582(7) 0.4478(7) 0.1655(4) 0.0160(13) Uani 1 2 d . . .
C4 C -0.3706(7) 0.3544(6) 0.2106(4) 0.0162(13) Uani 1 2 d . . .
C5 C -0.3361(7) 0.2450(6) 0.2536(4) 0.0140(12) Uani 1 2 d . . .
C6 C -0.1863(7) 0.2265(6) 0.2509(4) 0.0105(12) Uani 1 2 d . . .
C7 C -0.1673(7) 0.1018(7) 0.3992(4) 0.0184(13) Uani 1 2 d . . .
C8 C -0.0054(7) 0.1954(7) 0.4799(4) 0.0199(14) Uani 1 2 d . . .
C9 C 0.1914(8) 0.4358(8) 0.5303(5) 0.0338(18) Uani 1 2 d . . .
C10 C 0.2634(8) 0.5560(7) 0.4736(5) 0.0271(16) Uani 1 2 d . . .
C11 C 0.3337(7) 0.5701(7) 0.3061(4) 0.0148(13) Uani 1 2 d . . .
C12 C 0.4291(7) 0.7143(7) 0.3236(5) 0.0201(14) Uani 1 2 d . . .
C13 C 0.4723(7) 0.7775(7) 0.2381(5) 0.0250(15) Uani 1 2 d . . .
C14 C 0.4234(7) 0.6989(7) 0.1387(5) 0.0232(15) Uani 1 2 d . . .
C15 C 0.3241(7) 0.5522(7) 0.1210(5) 0.0157(13) Uani 1 2 d . . .
C16 C 0.2789(7) 0.4896(6) 0.2046(4) 0.0142(12) Uani 1 2 d . . .
C17 C 0.0904(7) 0.2223(6) 0.0440(4) 0.0115(12) Uani 1 2 d . . .
C18 C 0.1928(7) 0.1546(6) 0.0178(4) 0.0162(13) Uani 1 2 d . . .
C19 C 0.1781(7) 0.1094(7) -0.0864(5) 0.0191(14) Uani 1 2 d . . .
C20 C 0.0607(7) 0.1307(7) -0.1651(5) 0.0198(14) Uani 1 2 d . . .
C21 C -0.0437(8) 0.1944(7) -0.1393(5) 0.0228(15) Uani 1 2 d . . .
C22 C -0.0300(7) 0.2407(6) -0.0357(4) 0.0167(13) Uani 1 2 d . . .
H2 H -0.03872 0.4881 0.12737 0.0178 Uiso 1 2 calc R . .
H3 H -0.27992 0.52362 0.13926 0.0192 Uiso 1 2 calc R . .
H4 H -0.4708 0.36518 0.21219 0.0194 Uiso 1 2 calc R . .
H5 H -0.41248 0.18335 0.28435 0.0168 Uiso 1 2 calc R . .
H7A H -0.19381 0.00288 0.40787 0.0220 Uiso 1 2 calc R . .
H7B H -0.25913 0.12775 0.4102 0.0220 Uiso 1 2 calc R . .
H8A H -0.01872 0.18443 0.55008 0.0239 Uiso 1 2 calc R . .
H8B H 0.08592 0.16718 0.47113 0.0239 Uiso 1 2 calc R . .
H9A H 0.26757 0.38631 0.54616 0.0405 Uiso 1 2 calc R . .
H9B H 0.17769 0.47292 0.59589 0.0405 Uiso 1 2 calc R . .
H10A H 0.18683 0.60463 0.45531 0.0325 Uiso 1 2 calc R . .
H10B H 0.37041 0.62436 0.51692 0.0325 Uiso 1 2 calc R . .
H12 H 0.46362 0.76788 0.39027 0.0241 Uiso 1 2 calc R . .
H13 H 0.53564 0.87485 0.24829 0.0299 Uiso 1 2 calc R . .
H14 H 0.45629 0.74319 0.08351 0.0278 Uiso 1 2 calc R . .
H15 H 0.28962 0.4987 0.05424 0.0189 Uiso 1 2 calc R . .
H18 H 0.27115 0.13978 0.07056 0.0194 Uiso 1 2 calc R . .
H19 H 0.24696 0.06486 -0.10368 0.0229 Uiso 1 2 calc R . .
H20 H 0.05224 0.10215 -0.23514 0.0238 Uiso 1 2 calc R . .
H21 H -0.12419 0.20629 -0.19226 0.0274 Uiso 1 2 calc R . .
H22 H -0.1005 0.28391 -0.01916 0.0201 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 As1 2.3302(12) yes . .
Au1 Cl1 2.2833(19) yes . .
As1 C1 1.929(6) yes . .
As1 C16 1.932(5) yes . .
As1 C17 1.930(6) yes . .
O1 C6 1.375(8) yes . .
O1 C7 1.452(7) yes . .
O2 C8 1.419(8) yes . .
O2 C9 1.421(6) yes . .
O3 C10 1.432(9) yes . .
O3 C11 1.363(7) yes . .
C1 C2 1.408(9) yes . .
C1 C6 1.384(8) yes . .
C2 C3 1.382(10) yes . .
C3 C4 1.380(8) yes . .
C4 C5 1.382(10) yes . .
C5 C6 1.403(9) yes . .
C7 C8 1.518(7) yes . .
C9 C10 1.497(10) yes . .
C11 C12 1.378(8) yes . .
C11 C16 1.410(8) yes . .
C12 C13 1.397(10) yes . .
C13 C14 1.382(9) yes . .
C14 C15 1.407(8) yes . .
C15 C16 1.377(9) yes . .
C17 C18 1.396(10) yes . .
C17 C22 1.398(8) yes . .
C18 C19 1.385(9) yes . .
C19 C20 1.386(9) yes . .
C20 C21 1.381(11) yes . .
C21 C22 1.381(9) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Au1 Cl1 178.34(4) yes . . .
Au1 As1 C1 120.23(17) yes . . .
Au1 As1 C16 113.34(18) yes . . .
Au1 As1 C17 112.2(2) yes . . .
C1 As1 C16 101.0(3) yes . . .
C1 As1 C17 105.5(2) yes . . .
C16 As1 C17 102.6(2) yes . . .
C6 O1 C7 117.5(5) yes . . .
C8 O2 C9 114.0(5) yes . . .
C10 O3 C11 120.4(5) yes . . .
As1 C1 C2 118.8(4) yes . . .
As1 C1 C6 122.1(5) yes . . .
C2 C1 C6 119.0(6) yes . . .
C1 C2 C3 121.2(5) yes . . .
C2 C3 C4 119.1(6) yes . . .
C3 C4 C5 120.8(6) yes . . .
C4 C5 C6 120.3(5) yes . . .
O1 C6 C1 119.6(6) yes . . .
O1 C6 C5 120.8(5) yes . . .
C1 C6 C5 119.6(6) yes . . .
O1 C7 C8 110.7(5) yes . . .
O2 C8 C7 109.1(5) yes . . .
O2 C9 C10 109.3(5) yes . . .
O3 C10 C9 105.4(6) yes . . .
O3 C11 C12 125.5(5) yes . . .
O3 C11 C16 113.6(5) yes . . .
C12 C11 C16 120.9(6) yes . . .
C11 C12 C13 118.0(5) yes . . .
C12 C13 C14 121.7(6) yes . . .
C13 C14 C15 120.1(6) yes . . .
C14 C15 C16 118.5(5) yes . . .
As1 C16 C11 115.9(4) yes . . .
As1 C16 C15 123.2(4) yes . . .
C11 C16 C15 120.7(5) yes . . .
As1 C17 C18 117.6(4) yes . . .
As1 C17 C22 122.9(5) yes . . .
C18 C17 C22 119.4(5) yes . . .
C17 C18 C19 120.2(6) yes . . .
C18 C19 C20 120.0(7) yes . . .
C19 C20 C21 119.9(6) yes . . .
C20 C21 C22 120.8(6) yes . . .
C17 C22 C21 119.7(7) yes . . .
C1 C2 H2 119.407 no . . .
C3 C2 H2 119.411 no . . .
C2 C3 H3 120.455 no . . .
C4 C3 H3 120.446 no . . .
C3 C4 H4 119.613 no . . .
C5 C4 H4 119.607 no . . .
C4 C5 H5 119.869 no . . .
C6 C5 H5 119.870 no . . .
O1 C7 H7A 109.508 no . . .
O1 C7 H7B 109.504 no . . .
C8 C7 H7A 109.503 no . . .
C8 C7 H7B 109.508 no . . .
H7A C7 H7B 108.069 no . . .
O2 C8 H8A 109.866 no . . .
O2 C8 H8B 109.864 no . . .
C7 C8 H8A 109.864 no . . .
C7 C8 H8B 109.865 no . . .
H8A C8 H8B 108.285 no . . .
O2 C9 H9A 109.805 no . . .
O2 C9 H9B 109.810 no . . .
C10 C9 H9A 109.809 no . . .
C10 C9 H9B 109.805 no . . .
H9A C9 H9B 108.254 no . . .
O3 C10 H10A 110.655 no . . .
O3 C10 H10B 110.659 no . . .
C9 C10 H10A 110.658 no . . .
C9 C10 H10B 110.660 no . . .
H10A C10 H10B 108.774 no . . .
C11 C12 H12 120.988 no . . .
C13 C12 H12 120.991 no . . .
C12 C13 H13 119.175 no . . .
C14 C13 H13 119.173 no . . .
C13 C14 H14 119.934 no . . .
C15 C14 H14 119.941 no . . .
C14 C15 H15 120.729 no . . .
C16 C15 H15 120.738 no . . .
C17 C18 H18 119.899 no . . .
C19 C18 H18 119.900 no . . .
C18 C19 H19 120.025 no . . .
C20 C19 H19 120.025 no . . .
C19 C20 H20 120.036 no . . .
C21 C20 H20 120.018 no . . .
C20 C21 H21 119.611 no . . .
C22 C21 H21 119.610 no . . .
C17 C22 H22 120.170 no . . .
C21 C22 H22 120.163 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 As1 C1 C2 160.5(2) no . . . .
Au1 As1 C1 C6 -19.3(4) no . . . .
Au1 As1 C16 C11 -57.3(5) no . . . .
Au1 As1 C16 C15 126.3(4) no . . . .
Au1 As1 C17 C18 -27.7(4) no . . . .
Au1 As1 C17 C22 154.6(3) no . . . .
C1 As1 C16 C11 72.7(4) no . . . .
C1 As1 C16 C15 -103.7(5) no . . . .
C16 As1 C1 C2 35.1(4) no . . . .
C16 As1 C1 C6 -144.7(3) no . . . .
C1 As1 C17 C18 -160.4(3) no . . . .
C1 As1 C17 C22 22.0(4) no . . . .
C17 As1 C1 C2 -71.5(4) no . . . .
C17 As1 C1 C6 108.7(4) no . . . .
C16 As1 C17 C18 94.3(4) no . . . .
C16 As1 C17 C22 -83.3(4) no . . . .
C17 As1 C16 C11 -178.6(4) no . . . .
C17 As1 C16 C15 5.0(5) no . . . .
C6 O1 C7 C8 -87.0(6) no . . . .
C7 O1 C6 C1 132.4(4) no . . . .
C7 O1 C6 C5 -49.5(5) no . . . .
C8 O2 C9 C10 148.0(5) no . . . .
C9 O2 C8 C7 -173.7(5) no . . . .
C10 O3 C11 C12 28.4(9) no . . . .
C10 O3 C11 C16 -152.7(5) no . . . .
C11 O3 C10 C9 173.3(4) no . . . .
As1 C1 C2 C3 179.7(3) no . . . .
As1 C1 C6 O1 0.4(6) no . . . .
As1 C1 C6 C5 -177.7(3) no . . . .
C2 C1 C6 O1 -179.4(4) no . . . .
C2 C1 C6 C5 2.5(6) no . . . .
C6 C1 C2 C3 -0.5(7) no . . . .
C1 C2 C3 C4 -2.1(7) no . . . .
C2 C3 C4 C5 2.6(7) no . . . .
C3 C4 C5 C6 -0.6(7) no . . . .
C4 C5 C6 O1 180.0(4) no . . . .
C4 C5 C6 C1 -2.0(7) no . . . .
O1 C7 C8 O2 58.9(7) no . . . .
O2 C9 C10 O3 -62.0(7) no . . . .
O3 C11 C12 C13 177.6(6) no . . . .
O3 C11 C16 As1 6.7(8) no . . . .
O3 C11 C16 C15 -176.8(5) no . . . .
C12 C11 C16 As1 -174.3(5) no . . . .
C12 C11 C16 C15 2.1(10) no . . . .
C16 C11 C12 C13 -1.2(10) no . . . .
C11 C12 C13 C14 -0.7(10) no . . . .
C12 C13 C14 C15 1.6(10) no . . . .
C13 C14 C15 C16 -0.6(10) no . . . .
C14 C15 C16 As1 175.0(5) no . . . .
C14 C15 C16 C11 -1.2(10) no . . . .
As1 C17 C18 C19 -176.0(3) no . . . .
As1 C17 C22 C21 176.2(3) no . . . .
C18 C17 C22 C21 -1.3(7) no . . . .
C22 C17 C18 C19 1.7(8) no . . . .
C17 C18 C19 C20 -0.4(8) no . . . .
C18 C19 C20 C21 -1.3(8) no . . . .
C19 C20 C21 C22 1.6(8) no . . . .
C20 C21 C22 C17 -0.3(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 O1 3.291(5) no . .
Au1 O3 3.283(5) no . .
As1 O1 3.121(4) no . .
As1 O3 2.847(4) no . .
O1 O2 2.826(5) no . .
O2 O3 2.734(6) no . .
O2 C1 3.381(7) no . .
O2 C5 3.577(6) no . .
O2 C6 2.953(6) no . .
O3 C1 3.315(6) no . .
C1 C4 2.783(10) no . .
C1 C7 3.557(9) no . .
C1 C11 3.502(7) no . .
C1 C22 3.325(9) no . .
C2 C5 2.760(8) no . .
C2 C16 3.185(9) no . .
C2 C22 3.453(10) no . .
C3 C6 2.795(10) no . .
C5 C7 2.956(9) no . .
C6 C8 3.195(8) no . .
C10 C12 2.948(10) no . .
C11 C14 2.770(9) no . .
C12 C15 2.821(8) no . .
C13 C16 2.758(8) no . .
C15 C17 3.196(8) no . .
C17 C20 2.779(9) no . .
C18 C21 2.767(9) no . .
C19 C22 2.779(11) no . .
Au1 C20 3.280(5) no . 2_555
Cl1 Cl1 3.432(3) no . 2_656
Cl1 C7 3.477(7) no . 2_556
O1 C19 3.363(8) no . 2_555
O1 C20 3.361(9) no . 2_555
O2 O2 3.592(8) no . 2_566
O2 C9 3.511(11) no . 2_566
O2 C10 3.360(10) no . 2_566
C7 Cl1 3.477(7) no . 2_556
C9 O2 3.511(11) no . 2_566
C10 O2 3.360(10) no . 2_566
C14 C19 3.597(9) no . 2_665
C17 C19 3.529(8) no . 2_555
C19 O1 3.363(8) no . 2_555
C19 C14 3.597(9) no . 2_665
C19 C17 3.529(8) no . 2_555
C20 Au1 3.280(5) no . 2_555
C20 O1 3.361(9) no . 2_555
Au1 H8B 2.8821 no . .
Au1 H18 3.1111 no . .
As1 H2 2.9298 no . .
As1 H15 3.0251 no . .
As1 H18 2.8996 no . .
As1 H22 3.0275 no . .
Cl1 H8B 3.3296 no . .
O1 H5 2.5974 no . .
O1 H8A 3.2756 no . .
O1 H8B 2.6594 no . .
O2 H7A 3.2254 no . .
O2 H7B 2.6074 no . .
O2 H10A 2.5799 no . .
O2 H10B 3.2232 no . .
O3 H8B 3.5654 no . .
O3 H9A 2.5083 no . .
O3 H9B 3.1815 no . .
O3 H12 2.6676 no . .
C1 H3 3.2700 no . .
C1 H5 3.2461 no . .
C1 H22 2.8720 no . .
C2 H4 3.2205 no . .
C2 H22 2.7331 no . .
C3 H5 3.2368 no . .
C4 H2 3.2193 no . .
C5 H3 3.2403 no . .
C5 H7B 2.5476 no . .
C6 H2 3.2424 no . .
C6 H4 3.2523 no . .
C6 H7A 3.1799 no . .
C6 H7B 2.5070 no . .
C6 H8B 3.5828 no . .
C7 H5 2.7713 no . .
C8 H9A 2.4147 no . .
C8 H9B 2.8268 no . .
C9 H8A 2.6390 no . .
C9 H8B 2.5524 no . .
C10 H12 2.7273 no . .
C11 H2 3.3812 no . .
C11 H10A 2.6479 no . .
C11 H10B 2.7282 no . .
C11 H13 3.2177 no . .
C11 H15 3.2655 no . .
C12 H10A 3.0019 no . .
C12 H10B 2.8651 no . .
C12 H14 3.2605 no . .
C13 H15 3.2576 no . .
C14 H12 3.2650 no . .
C15 H2 3.0425 no . .
C15 H13 3.2517 no . .
C16 H2 2.7531 no . .
C16 H12 3.2692 no . .
C16 H14 3.2339 no . .
C17 H2 3.4804 no . .
C17 H15 2.7069 no . .
C17 H19 3.2498 no . .
C17 H21 3.2407 no . .
C18 H15 3.2657 no . .
C18 H20 3.2382 no . .
C18 H22 3.2531 no . .
C19 H21 3.2322 no . .
C20 H18 3.2376 no . .
C20 H22 3.2383 no . .
C21 H19 3.2340 no . .
C22 H2 3.2285 no . .
C22 H15 3.0098 no . .
C22 H18 3.2519 no . .
C22 H20 3.2373 no . .
H2 H3 2.3103 no . .
H2 H15 3.2075 no . .
H2 H22 2.5551 no . .
H3 H4 2.3114 no . .
H4 H5 2.3042 no . .
H5 H7A 3.3641 no . .
H5 H7B 2.1480 no . .
H7A H8A 2.3544 no . .
H7A H8B 2.3512 no . .
H7B H8A 2.3476 no . .
H7B H8B 2.8371 no . .
H8A H9A 2.6364 no . .
H8A H9B 2.7651 no . .
H8B H9A 2.2288 no . .
H8B H9B 3.1539 no . .
H9A H10A 2.8306 no . .
H9A H10B 2.3572 no . .
H9B H10A 2.3665 no . .
H9B H10B 2.3396 no . .
H10A H12 2.7670 no . .
H10B H12 2.3873 no . .
H12 H13 2.3293 no . .
H13 H14 2.2994 no . .
H14 H15 2.3462 no . .
H15 H22 3.2261 no . .
H18 H19 2.3142 no . .
H19 H20 2.3165 no . .
H20 H21 2.3057 no . .
H21 H22 2.3073 no . .
Au1 H4 3.1479 no . 1_655
Au1 H5 3.0331 no . 1_655
Au1 H10B 3.5440 no . 2_666
Au1 H20 2.9089 no . 2_555
As1 H4 3.2734 no . 1_655
Cl1 H5 2.9159 no . 1_655
Cl1 H7A 3.0771 no . 2_556
Cl1 H7B 3.1412 no . 1_655
Cl1 H7B 3.1457 no . 2_556
Cl1 H8A 3.2459 no . 2_556
Cl1 H10B 3.3156 no . 2_666
Cl1 H12 3.2193 no . 1_545
Cl1 H12 2.9382 no . 2_666
Cl1 H13 3.5290 no . 1_545
Cl1 H20 3.5583 no . 2_555
Cl1 H21 3.3833 no . 2_555
O1 H13 2.8823 no . 1_445
O1 H19 2.7860 no . 2_555
O1 H20 2.7881 no . 2_555
O2 H9B 3.1317 no . 2_566
O2 H10A 2.5868 no . 2_566
O3 H9A 3.5535 no . 2_666
C2 H9B 3.5398 no . 2_566
C2 H15 3.1970 no . 2_565
C2 H21 3.5041 no . 2_565
C3 H9B 3.0611 no . 2_566
C3 H14 3.4413 no . 2_565
C3 H15 2.9662 no . 2_565
C4 H9B 2.8047 no . 2_566
C4 H10B 3.5929 no . 2_566
C4 H18 3.1815 no . 1_455
C5 H9B 3.0454 no . 2_566
C5 H10B 3.3426 no . 2_566
C5 H13 3.5150 no . 1_445
C5 H18 3.5089 no . 1_455
C6 H9B 3.5134 no . 2_566
C6 H13 3.5346 no . 1_445
C6 H19 3.2332 no . 2_555
C7 H8B 3.5313 no . 2_556
C7 H10A 3.5122 no . 2_566
C7 H13 2.9881 no . 1_445
C7 H20 3.4398 no . 2_555
C8 H7A 3.3406 no . 2_556
C8 H10A 3.1733 no . 2_566
C9 H10A 3.2533 no . 2_566
C10 H7B 3.4805 no . 2_566
C11 H4 3.4567 no . 1_655
C11 H9A 3.4807 no . 2_666
C12 H7A 3.4442 no . 1_665
C12 H9A 3.3671 no . 2_666
C12 H21 3.2535 no . 2_565
C13 H7A 3.2461 no . 1_665
C13 H19 3.3635 no . 2_665
C13 H21 3.0564 no . 2_565
C14 H19 3.1896 no . 2_665
C14 H21 3.2972 no . 2_565
C14 H22 3.0076 no . 2_565
C15 H2 3.5717 no . 2_565
C15 H3 3.5554 no . 1_655
C15 H3 3.3786 no . 2_565
C15 H4 3.1871 no . 1_655
C15 H22 3.1566 no . 2_565
C16 H4 2.8917 no . 1_655
C18 H4 3.3701 no . 1_655
C18 H14 3.4795 no . 2_665
C19 H14 3.0159 no . 2_665
C20 H3 3.3034 no . 2_565
C21 H2 3.0313 no . 2_565
C21 H3 3.2427 no . 2_565
C21 H18 3.5736 no . 2_555
C22 H2 3.0082 no . 2_565
C22 H3 3.5330 no . 2_565
H2 C15 3.5717 no . 2_565
H2 C21 3.0313 no . 2_565
H2 C22 3.0082 no . 2_565
H2 H2 3.5862 no . 2_565
H2 H15 2.9355 no . 2_565
H2 H21 2.8927 no . 2_565
H2 H22 2.8523 no . 2_565
H3 C15 3.5554 no . 1_455
H3 C15 3.3786 no . 2_565
H3 C20 3.3034 no . 2_565
H3 C21 3.2427 no . 2_565
H3 C22 3.5330 no . 2_565
H3 H9B 3.4162 no . 2_566
H3 H14 3.5115 no . 2_565
H3 H15 2.5326 no . 2_565
H3 H20 3.5905 no . 2_565
H3 H21 3.5167 no . 2_565
H4 Au1 3.1479 no . 1_455
H4 As1 3.2734 no . 1_455
H4 C11 3.4567 no . 1_455
H4 C15 3.1871 no . 1_455
H4 C16 2.8917 no . 1_455
H4 C18 3.3701 no . 1_455
H4 H9A 3.5988 no . 2_566
H4 H9B 3.0572 no . 2_566
H4 H10B 3.4829 no . 2_566
H4 H15 3.3442 no . 1_455
H4 H18 2.7851 no . 1_455
H5 Au1 3.0331 no . 1_455
H5 Cl1 2.9159 no . 1_455
H5 H9B 3.4131 no . 2_566
H5 H10B 3.0326 no . 2_566
H5 H13 2.9923 no . 1_445
H5 H18 3.3865 no . 1_455
H7A Cl1 3.0771 no . 2_556
H7A C8 3.3406 no . 2_556
H7A C12 3.4442 no . 1_445
H7A C13 3.2461 no . 1_445
H7A H8A 3.1095 no . 2_556
H7A H8B 2.7127 no . 2_556
H7A H12 3.0555 no . 1_445
H7A H13 2.6530 no . 1_445
H7A H20 3.1204 no . 2_555
H7B Cl1 3.1412 no . 1_455
H7B Cl1 3.1457 no . 2_556
H7B C10 3.4805 no . 2_566
H7B H10A 2.9262 no . 2_566
H7B H10B 3.1719 no . 2_566
H7B H12 3.5559 no . 1_445
H7B H13 2.9485 no . 1_445
H8A Cl1 3.2459 no . 2_556
H8A H7A 3.1095 no . 2_556
H8A H8B 3.3909 no . 2_556
H8A H10A 3.0048 no . 2_566
H8A H20 3.0165 no . 1_556
H8B C7 3.5313 no . 2_556
H8B H7A 2.7127 no . 2_556
H8B H8A 3.3909 no . 2_556
H8B H8B 3.4124 no . 2_556
H9A O3 3.5535 no . 2_666
H9A C11 3.4807 no . 2_666
H9A C12 3.3671 no . 2_666
H9A H4 3.5988 no . 2_566
H9A H10B 3.4969 no . 2_666
H9A H12 3.2746 no . 2_666
H9B O2 3.1317 no . 2_566
H9B C2 3.5398 no . 2_566
H9B C3 3.0611 no . 2_566
H9B C4 2.8047 no . 2_566
H9B C5 3.0454 no . 2_566
H9B C6 3.5134 no . 2_566
H9B H3 3.4162 no . 2_566
H9B H4 3.0572 no . 2_566
H9B H5 3.4131 no . 2_566
H9B H10A 2.9229 no . 2_566
H10A O2 2.5868 no . 2_566
H10A C7 3.5122 no . 2_566
H10A C8 3.1733 no . 2_566
H10A C9 3.2533 no . 2_566
H10A H7B 2.9262 no . 2_566
H10A H8A 3.0048 no . 2_566
H10A H9B 2.9229 no . 2_566
H10B Au1 3.5440 no . 2_666
H10B Cl1 3.3156 no . 2_666
H10B C4 3.5929 no . 2_566
H10B C5 3.3426 no . 2_566
H10B H4 3.4829 no . 2_566
H10B H5 3.0326 no . 2_566
H10B H7B 3.1719 no . 2_566
H10B H9A 3.4969 no . 2_666
H12 Cl1 3.2193 no . 1_565
H12 Cl1 2.9382 no . 2_666
H12 H7A 3.0555 no . 1_665
H12 H7B 3.5559 no . 1_665
H12 H9A 3.2746 no . 2_666
H13 Cl1 3.5290 no . 1_565
H13 O1 2.8823 no . 1_665
H13 C5 3.5150 no . 1_665
H13 C6 3.5346 no . 1_665
H13 C7 2.9881 no . 1_665
H13 H5 2.9923 no . 1_665
H13 H7A 2.6530 no . 1_665
H13 H7B 2.9485 no . 1_665
H13 H19 2.9333 no . 2_665
H13 H20 3.5914 no . 2_665
H13 H21 3.3094 no . 2_565
H14 C3 3.4413 no . 2_565
H14 C18 3.4795 no . 2_665
H14 C19 3.0159 no . 2_665
H14 H3 3.5115 no . 2_565
H14 H18 3.4269 no . 2_665
H14 H19 2.5869 no . 2_665
H14 H22 2.9651 no . 2_565
H15 C2 3.1970 no . 2_565
H15 C3 2.9662 no . 2_565
H15 H2 2.9355 no . 2_565
H15 H3 2.5326 no . 2_565
H15 H4 3.3442 no . 1_655
H15 H22 3.2096 no . 2_565
H18 C4 3.1815 no . 1_655
H18 C5 3.5089 no . 1_655
H18 C21 3.5736 no . 2_555
H18 H4 2.7851 no . 1_655
H18 H5 3.3865 no . 1_655
H18 H14 3.4269 no . 2_665
H19 O1 2.7860 no . 2_555
H19 C6 3.2332 no . 2_555
H19 C13 3.3635 no . 2_665
H19 C14 3.1896 no . 2_665
H19 H13 2.9333 no . 2_665
H19 H14 2.5869 no . 2_665
H20 Au1 2.9089 no . 2_555
H20 Cl1 3.5583 no . 2_555
H20 O1 2.7881 no . 2_555
H20 C7 3.4398 no . 2_555
H20 H3 3.5905 no . 2_565
H20 H7A 3.1204 no . 2_555
H20 H8A 3.0165 no . 1_554
H20 H13 3.5914 no . 2_665
H21 Cl1 3.3833 no . 2_555
H21 C2 3.5041 no . 2_565
H21 C12 3.2535 no . 2_565
H21 C13 3.0564 no . 2_565
H21 C14 3.2972 no . 2_565
H21 H2 2.8927 no . 2_565
H21 H3 3.5167 no . 2_565
H21 H13 3.3094 no . 2_565
H22 C14 3.0076 no . 2_565
H22 C15 3.1566 no . 2_565
H22 H2 2.8523 no . 2_565
H22 H14 2.9651 no . 2_565
H22 H15 3.2096 no . 2_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



####################################################################### 
# 
# 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_4+KPF6
_database_code_depnum_ccdc_archive 'CCDC 2034463'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H33 As F6 K O6 P'
_chemical_formula_sum            'C28 H33 As F6 K O6 P'
_chemical_formula_weight         724.53
_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 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

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

_cell_length_a                   10.898(6)
_cell_length_b                   15.024(8)
_cell_length_c                   19.480(10)
_cell_angle_alpha                75.414(11)
_cell_angle_beta                 83.884(13)
_cell_angle_gamma                88.235(15)
_cell_volume                     3069(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8339
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      6.09
_shelx_estimated_absorpt_T_max   0.700
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane  by solvent layering'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31676
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         6.724
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'XtaLAB mini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12418
_reflns_number_total             13822
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         13822
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.080
_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)+(0.0453P)²+2.1287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F7A) = Uanis(F7B)
Uanis(F10B) = Uanis(F10A)
Uanis(F8B) = Uanis(F8A)
Uanis(F9A) = Uanis(F9B)
3. Rigid body (RIGU) restrains
 P2, F7B, F11, F9B, F8B, F10B, F12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F7A, P2, F11, F8A, F10A, F12, F9A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F8A)=Sof(F7A)=Sof(F10A)=Sof(F9A)=1-FVAR(1)
 Sof(F7B)=Sof(F9B)=Sof(F8B)=Sof(F10B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.08533(2) -0.05275(2) 0.19573(2) 0.01263(6) Uani 1 1 d . . . . .
As2 As 0.40693(2) 0.43223(2) 0.19380(2) 0.01356(6) Uani 1 1 d . . . . .
K1 K -0.29027(4) -0.10969(3) 0.34936(2) 0.01673(9) Uani 1 1 d . . . . .
K2 K 0.20990(4) 0.39169(3) 0.34619(2) 0.01924(9) Uani 1 1 d . . . . .
P1 P -0.62282(5) -0.12246(3) 0.36825(3) 0.01739(11) Uani 1 1 d . . . . .
P2 P -0.12739(5) 0.37719(4) 0.36061(3) 0.02141(11) Uani 1 1 d . . . . .
F7B F -0.1520(10) 0.2892(5) 0.4253(6) 0.0660(9) Uani 0.271(4) 1 d . . P A 2
F11 F -0.22968(15) 0.34621(10) 0.31858(9) 0.0412(4) Uani 1 1 d . . . . .
F9B F -0.1278(15) 0.4688(8) 0.3069(8) 0.0545(9) Uani 0.271(4) 1 d . . P A 2
F8B F -0.2385(10) 0.4249(10) 0.4096(6) 0.0735(12) Uani 0.271(4) 1 d . . P A 2
F10B F -0.0338(8) 0.3365(7) 0.3203(4) 0.0540(8) Uani 0.271(4) 1 d . . P A 2
F12 F -0.02528(13) 0.40911(11) 0.40310(8) 0.0366(3) Uani 1 1 d . . . . .
F2 F -0.66776(15) -0.18715(10) 0.32247(8) 0.0400(4) Uani 1 1 d . . . . .
F6 F -0.53068(13) -0.07120(10) 0.30072(7) 0.0355(3) Uani 1 1 d . . . . .
F4 F -0.57402(15) -0.05856(10) 0.41366(8) 0.0382(3) Uani 1 1 d . . . . .
F5 F -0.71124(13) -0.17402(11) 0.43578(8) 0.0383(3) Uani 1 1 d . . . . .
F3 F -0.51380(12) -0.19485(9) 0.39315(7) 0.0298(3) Uani 1 1 d . . . . .
F1 F -0.72938(13) -0.05007(10) 0.34233(9) 0.0405(4) Uani 1 1 d . . . . .
O1 O -0.19730(13) 0.11843(10) 0.21526(8) 0.0213(3) Uani 1 1 d . . . . .
O2 O -0.33804(14) 0.06993(10) 0.35309(8) 0.0210(3) Uani 1 1 d . . . . .
O3 O -0.14321(14) -0.03023(10) 0.42867(8) 0.0215(3) Uani 1 1 d . . . . .
O4 O -0.09762(14) -0.21154(10) 0.41707(8) 0.0211(3) Uani 1 1 d . . . . .
O5 O -0.26505(13) -0.30113(9) 0.36398(7) 0.0177(3) Uani 1 1 d . . . . .
O6 O -0.28756(13) -0.18876(10) 0.22821(7) 0.0201(3) Uani 1 1 d . . . . .
O7 O 0.19603(13) 0.55300(10) 0.22256(7) 0.0194(3) Uani 1 1 d . . . . .
O8 O 0.16405(16) 0.57292(10) 0.36499(8) 0.0255(3) Uani 1 1 d . . . . .
O9 O 0.36642(16) 0.46273(11) 0.42459(9) 0.0306(4) Uani 1 1 d . . . . .
O10 O 0.40439(14) 0.28191(11) 0.40921(8) 0.0266(3) Uani 1 1 d . . . . .
O11 O 0.21855(13) 0.20474(10) 0.36186(8) 0.0196(3) Uani 1 1 d . . . . .
O12 O 0.30208(14) 0.24883(9) 0.21438(8) 0.0213(3) Uani 1 1 d . . . . .
C1 C -0.02896(18) 0.07241(13) 0.14766(10) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.07543(19) 0.09324(14) 0.09919(11) 0.0199(4) Uani 1 1 d . . . . .
H2 H 0.118389 0.045308 0.082822 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1182(2) 0.18309(16) 0.07418(12) 0.0251(4) Uani 1 1 d . . . . .
H3 H 0.189387 0.196380 0.040715 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0562(2) 0.25325(15) 0.09847(12) 0.0260(5) Uani 1 1 d . . . . .
H4 H 0.086511 0.314389 0.082447 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0499(2) 0.23467(14) 0.14608(12) 0.0247(4) Uani 1 1 d . . . . .
H5 H -0.092699 0.282917 0.162097 0.030 Uiso 1 1 calc R U . . .
C6 C -0.09283(19) 0.14437(14) 0.17007(10) 0.0182(4) Uani 1 1 d . . . . .
C7 C -0.2605(2) 0.18700(14) 0.24546(11) 0.0232(4) Uani 1 1 d . . . . .
H7A H -0.288561 0.237886 0.207212 0.028 Uiso 1 1 calc R U . . .
H7B H -0.204625 0.212536 0.272488 0.028 Uiso 1 1 calc R U . . .
C8 C -0.3694(2) 0.14180(15) 0.29424(12) 0.0234(4) Uani 1 1 d . . . . .
H8A H -0.417391 0.189257 0.312845 0.028 Uiso 1 1 calc R U . . .
H8B H -0.423327 0.116269 0.266163 0.028 Uiso 1 1 calc R U . . .
C9 C -0.2786(2) 0.09930(15) 0.40559(11) 0.0241(4) Uani 1 1 d . . . . .
H9A H -0.322108 0.073344 0.453440 0.029 Uiso 1 1 calc R U . . .
H9B H -0.282312 0.167197 0.395919 0.029 Uiso 1 1 calc R U . . .
C10 C -0.1459(2) 0.06804(15) 0.40425(12) 0.0255(5) Uani 1 1 d . . . . .
H10A H -0.104386 0.087597 0.355155 0.031 Uiso 1 1 calc R U . . .
H10B H -0.101915 0.095872 0.435578 0.031 Uiso 1 1 calc R U . . .
C11 C -0.02193(19) -0.06750(15) 0.42240(11) 0.0228(4) Uani 1 1 d . . . . .
H11A H 0.034481 -0.036478 0.445510 0.027 Uiso 1 1 calc R U . . .
H11B H 0.009447 -0.057762 0.371477 0.027 Uiso 1 1 calc R U . . .
C12 C -0.02717(19) -0.16847(15) 0.45792(11) 0.0225(4) Uani 1 1 d . . . . .
H12A H 0.057214 -0.194755 0.459514 0.027 Uiso 1 1 calc R U . . .
H12B H -0.066907 -0.178718 0.507383 0.027 Uiso 1 1 calc R U . . .
C13 C -0.1235(2) -0.30571(14) 0.45094(11) 0.0230(4) Uani 1 1 d . . . . .
H13A H -0.189465 -0.310251 0.490749 0.028 Uiso 1 1 calc R U . . .
H13B H -0.048748 -0.336688 0.470560 0.028 Uiso 1 1 calc R U . . .
C14 C -0.1641(2) -0.35126(15) 0.39696(12) 0.0248(4) Uani 1 1 d . . . . .
H14A H -0.094545 -0.353269 0.360276 0.030 Uiso 1 1 calc R U . . .
H14B H -0.189758 -0.415231 0.420586 0.030 Uiso 1 1 calc R U . . .
C15 C -0.2956(2) -0.33704(14) 0.30709(11) 0.0217(4) Uani 1 1 d . . . . .
H15A H -0.345862 -0.393259 0.326596 0.026 Uiso 1 1 calc R U . . .
H15B H -0.219057 -0.354077 0.281092 0.026 Uiso 1 1 calc R U . . .
C16 C -0.36659(18) -0.26737(13) 0.25646(11) 0.0184(4) Uani 1 1 d . . . . .
H16A H -0.388894 -0.293156 0.217450 0.022 Uiso 1 1 calc R U . . .
H16B H -0.443350 -0.249575 0.281828 0.022 Uiso 1 1 calc R U . . .
C17 C -0.30221(18) -0.13305(13) 0.16160(10) 0.0157(4) Uani 1 1 d . . . . .
C18 C -0.39706(18) -0.14337(14) 0.12158(11) 0.0194(4) Uani 1 1 d . . . . .
H18 H -0.458720 -0.188803 0.140566 0.023 Uiso 1 1 calc R U . . .
C19 C -0.40012(19) -0.08595(14) 0.05318(11) 0.0204(4) Uani 1 1 d . . . . .
H19 H -0.463423 -0.093631 0.025217 0.025 Uiso 1 1 calc R U . . .
C20 C -0.31274(19) -0.01817(14) 0.02544(11) 0.0191(4) Uani 1 1 d . . . . .
H20 H -0.315421 0.020447 -0.021212 0.023 Uiso 1 1 calc R U . . .
C21 C -0.22033(18) -0.00742(13) 0.06722(10) 0.0168(4) Uani 1 1 d . . . . .
H21 H -0.160698 0.039669 0.048772 0.020 Uiso 1 1 calc R U . . .
C22 C -0.21379(17) -0.06416(13) 0.13518(10) 0.0152(4) Uani 1 1 d . . . . .
C23 C 0.04968(17) -0.11841(13) 0.15504(10) 0.0156(4) Uani 1 1 d . . . . .
C24 C 0.15918(18) -0.12858(14) 0.18825(11) 0.0192(4) Uani 1 1 d . . . . .
H24 H 0.163231 -0.106357 0.229491 0.023 Uiso 1 1 calc R U . . .
C25 C 0.26190(19) -0.17100(15) 0.16116(11) 0.0227(4) Uani 1 1 d . . . . .
H25 H 0.336194 -0.176864 0.183413 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2554(2) -0.20481(14) 0.10138(12) 0.0241(4) Uani 1 1 d . . . . .
H26 H 0.325546 -0.233582 0.082714 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1468(2) -0.19657(14) 0.06898(11) 0.0221(4) Uani 1 1 d . . . . .
H27 H 0.142431 -0.220542 0.028599 0.027 Uiso 1 1 calc R U . . .
C28 C 0.04412(19) -0.15327(13) 0.09545(10) 0.0174(4) Uani 1 1 d . . . . .
H28 H -0.029849 -0.147475 0.072878 0.021 Uiso 1 1 calc R U . . .
C29 C 0.27860(17) 0.48436(13) 0.13175(10) 0.0149(4) Uani 1 1 d . . . . .
C30 C 0.27547(18) 0.47026(14) 0.06408(10) 0.0172(4) Uani 1 1 d . . . . .
H30 H 0.338137 0.433964 0.046494 0.021 Uiso 1 1 calc R U . . .
C31 C 0.18262(19) 0.50808(14) 0.02144(11) 0.0197(4) Uani 1 1 d . . . . .
H31 H 0.182551 0.498290 -0.024873 0.024 Uiso 1 1 calc R U . . .
C32 C 0.09016(19) 0.56026(14) 0.04749(11) 0.0209(4) Uani 1 1 d . . . . .
H32 H 0.026299 0.586080 0.018886 0.025 Uiso 1 1 calc R U . . .
C33 C 0.09048(18) 0.57491(14) 0.11503(11) 0.0197(4) Uani 1 1 d . . . . .
H33 H 0.026217 0.609688 0.132950 0.024 Uiso 1 1 calc R U . . .
C34 C 0.18548(18) 0.53841(13) 0.15652(10) 0.0160(4) Uani 1 1 d . . . . .
C35 C 0.11169(19) 0.61840(14) 0.24570(11) 0.0200(4) Uani 1 1 d . . . . .
H35A H 0.030224 0.589588 0.263814 0.024 Uiso 1 1 calc R U . . .
H35B H 0.100413 0.672246 0.205412 0.024 Uiso 1 1 calc R U . . .
C36 C 0.2337(3) 0.59183(16) 0.41790(13) 0.0375(6) Uani 1 1 d . . . . .
H36A H 0.196118 0.559490 0.465902 0.045 Uiso 1 1 calc R U . . .
H36B H 0.231223 0.658666 0.414679 0.045 Uiso 1 1 calc R U . . .
C37 C 0.1667(2) 0.64757(14) 0.30356(11) 0.0228(4) Uani 1 1 d . . . . .
H37A H 0.252971 0.667582 0.287331 0.027 Uiso 1 1 calc R U . . .
H37B H 0.119383 0.700097 0.315170 0.027 Uiso 1 1 calc R U . . .
C38 C 0.3645(3) 0.56141(17) 0.40798(14) 0.0407(7) Uani 1 1 d . . . . .
H38A H 0.399599 0.586997 0.358104 0.049 Uiso 1 1 calc R U . . .
H38B H 0.414433 0.583470 0.439899 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4863(2) 0.42406(19) 0.41551(13) 0.0347(6) Uani 1 1 d . . . . .
H39A H 0.545671 0.453022 0.438245 0.042 Uiso 1 1 calc R U . . .
H39B H 0.514864 0.434772 0.364133 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4781(2) 0.32245(18) 0.44977(12) 0.0302(5) Uani 1 1 d . . . . .
H40A H 0.561661 0.294645 0.450266 0.036 Uiso 1 1 calc R U . . .
H40B H 0.439941 0.311700 0.499592 0.036 Uiso 1 1 calc R U . . .
C41 C 0.3685(2) 0.19033(15) 0.44518(11) 0.0237(4) Uani 1 1 d . . . . .
H41A H 0.306472 0.190975 0.486083 0.028 Uiso 1 1 calc R U . . .
H41B H 0.441000 0.154514 0.463586 0.028 Uiso 1 1 calc R U . . .
C42 C 0.3145(2) 0.14660(15) 0.39366(12) 0.0241(4) Uani 1 1 d . . . . .
H42A H 0.379588 0.138296 0.356234 0.029 Uiso 1 1 calc R U . . .
H42B H 0.280622 0.085401 0.419101 0.029 Uiso 1 1 calc R U . . .
C43 C 0.1622(2) 0.16985(15) 0.31091(12) 0.0228(4) Uani 1 1 d . . . . .
H43A H 0.093599 0.211380 0.293723 0.027 Uiso 1 1 calc R U . . .
H43B H 0.126402 0.108831 0.335089 0.027 Uiso 1 1 calc R U . . .
C44 C 0.2489(2) 0.16036(14) 0.24751(11) 0.0215(4) Uani 1 1 d . . . . .
H44A H 0.314475 0.114951 0.263036 0.026 Uiso 1 1 calc R U . . .
H44B H 0.203329 0.138981 0.213360 0.026 Uiso 1 1 calc R U . . .
C45 C 0.40440(19) 0.25213(14) 0.16644(10) 0.0187(4) Uani 1 1 d . . . . .
C46 C 0.4461(2) 0.17895(15) 0.13797(11) 0.0231(4) Uani 1 1 d . . . . .
H46 H 0.402468 0.122408 0.151118 0.028 Uiso 1 1 calc R U . . .
C47 C 0.5523(2) 0.18954(16) 0.09003(12) 0.0260(5) Uani 1 1 d . . . . .
H47 H 0.582194 0.139438 0.071353 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6147(2) 0.27240(16) 0.06945(11) 0.0248(4) Uani 1 1 d . . . . .
H48 H 0.686629 0.279385 0.036478 0.030 Uiso 1 1 calc R U . . .
C49 C 0.57111(19) 0.34566(15) 0.09743(11) 0.0202(4) Uani 1 1 d . . . . .
H49 H 0.613450 0.402726 0.082798 0.024 Uiso 1 1 calc R U . . .
C50 C 0.46695(18) 0.33646(13) 0.14628(10) 0.0172(4) Uani 1 1 d . . . . .
C51 C 0.53833(18) 0.52142(13) 0.15367(10) 0.0165(4) Uani 1 1 d . . . . .
C52 C 0.53008(18) 0.59601(13) 0.09489(10) 0.0177(4) Uani 1 1 d . . . . .
H52 H 0.456021 0.606627 0.072316 0.021 Uiso 1 1 calc R U . . .
C53 C 0.6301(2) 0.65515(14) 0.06905(11) 0.0208(4) Uani 1 1 d . . . . .
H53 H 0.623391 0.706449 0.029496 0.025 Uiso 1 1 calc R U . . .
C54 C 0.7395(2) 0.63911(15) 0.10111(11) 0.0225(4) Uani 1 1 d . . . . .
H54 H 0.807985 0.678807 0.082928 0.027 Uiso 1 1 calc R U . . .
C55 C 0.74863(19) 0.56491(15) 0.15979(11) 0.0227(4) Uani 1 1 d . . . . .
H55 H 0.823375 0.553883 0.181658 0.027 Uiso 1 1 calc R U . . .
C56 C 0.64867(19) 0.50704(14) 0.18639(11) 0.0199(4) Uani 1 1 d . . . . .
H56 H 0.654785 0.457218 0.227085 0.024 Uiso 1 1 calc R U . . .
F8A F -0.2237(3) 0.3732(3) 0.4238(2) 0.0735(12) Uani 0.729(4) 1 d . . P A 1
F7A F -0.0886(3) 0.27170(17) 0.3894(2) 0.0660(9) Uani 0.729(4) 1 d . . P A 1
F10A F -0.0190(3) 0.3794(3) 0.29342(16) 0.0540(8) Uani 0.729(4) 1 d . . P A 1
F9A F -0.1523(5) 0.4833(2) 0.3227(3) 0.0545(9) Uani 0.729(4) 1 d . . P A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 K1 3.4758(14) . ?
As1 C1 1.963(2) . ?
As1 C22 1.962(2) . ?
As1 C23 1.955(2) . ?
As2 K2 3.4068(14) . ?
As2 C29 1.961(2) . ?
As2 C50 1.959(2) . ?
As2 C51 1.952(2) . ?
K1 P1 3.610(2) . ?
K1 F6 2.873(2) . ?
K1 F4 3.352(2) . ?
K1 F3 2.7383(19) . ?
K1 O2 2.750(2) . ?
K1 O3 2.8205(17) . ?
K1 O4 2.8044(18) . ?
K1 O5 2.826(2) . ?
K1 O6 2.8942(19) . ?
K1 C11 3.526(3) . ?
K1 C16 3.490(2) . ?
K2 P2 3.666(2) . ?
K2 F10B 2.937(9) . ?
K2 F12 2.714(2) . ?
K2 O7 2.9686(18) . ?
K2 O8 2.860(2) . ?
K2 O9 2.8053(19) . ?
K2 O10 2.8354(19) . ?
K2 O11 2.748(2) . ?
K2 C39 3.524(3) . ?
K2 F10A 2.825(3) . ?
P1 F2 1.5934(15) . ?
P1 F6 1.6087(15) . ?
P1 F4 1.5959(15) . ?
P1 F5 1.5880(16) . ?
P1 F3 1.6148(15) . ?
P1 F1 1.5990(16) . ?
P2 F7B 1.587(8) . ?
P2 F11 1.5963(15) . ?
P2 F9B 1.505(14) . ?
P2 F8B 1.714(11) . ?
P2 F10B 1.436(8) . ?
P2 F12 1.6069(15) . ?
P2 F8A 1.521(3) . ?
P2 F7A 1.602(3) . ?
P2 F10A 1.662(3) . ?
P2 F9A 1.608(4) . ?
O1 C6 1.365(2) . ?
O1 C7 1.434(2) . ?
O2 C8 1.426(3) . ?
O2 C9 1.431(3) . ?
O3 C10 1.433(3) . ?
O3 C11 1.425(3) . ?
O4 C12 1.436(3) . ?
O4 C13 1.425(3) . ?
O5 C14 1.430(3) . ?
O5 C15 1.422(2) . ?
O6 C16 1.440(2) . ?
O6 C17 1.378(2) . ?
O7 C34 1.375(2) . ?
O7 C35 1.447(2) . ?
O8 C36 1.431(3) . ?
O8 C37 1.417(2) . ?
O9 C38 1.436(3) . ?
O9 C39 1.425(3) . ?
O10 C40 1.431(3) . ?
O10 C41 1.424(3) . ?
O11 C42 1.432(2) . ?
O11 C43 1.431(3) . ?
O12 C44 1.434(2) . ?
O12 C45 1.370(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.404(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.502(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.501(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.500(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.503(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.394(3) . ?
C17 C22 1.397(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C23 C24 1.403(3) . ?
C23 C28 1.396(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 C34 1.402(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C37 1.494(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C38 1.491(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.506(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.505(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.506(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.395(3) . ?
C45 C50 1.404(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(3) . ?
C51 C52 1.395(3) . ?
C51 C56 1.406(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(3) . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 As1 K1 124.78(6) . . ?
C22 As1 K1 92.09(7) . . ?
C22 As1 C1 99.23(8) . . ?
C23 As1 K1 133.77(6) . . ?
C23 As1 C1 97.25(8) . . ?
C23 As1 C22 99.92(9) . . ?
C29 As2 K2 94.14(7) . . ?
C50 As2 K2 123.75(6) . . ?
C50 As2 C29 98.02(8) . . ?
C51 As2 K2 133.46(6) . . ?
C51 As2 C29 99.95(9) . . ?
C51 As2 C50 97.96(9) . . ?
As1 K1 P1 129.62(3) . . ?
As1 K1 C11 79.80(5) . . ?
As1 K1 C16 77.74(4) . . ?
F6 K1 As1 104.97(5) . . ?
F6 K1 P1 25.66(3) . . ?
F6 K1 F4 41.58(5) . . ?
F6 K1 O6 74.92(5) . . ?
F6 K1 C11 156.32(5) . . ?
F6 K1 C16 69.02(5) . . ?
F4 K1 As1 140.98(3) . . ?
F4 K1 P1 26.17(3) . . ?
F4 K1 C11 122.60(5) . . ?
F4 K1 C16 99.45(5) . . ?
F3 K1 As1 138.36(4) . . ?
F3 K1 P1 24.97(3) . . ?
F3 K1 F6 47.35(5) . . ?
F3 K1 F4 41.84(5) . . ?
F3 K1 O2 103.94(5) . . ?
F3 K1 O3 128.08(5) . . ?
F3 K1 O4 112.23(5) . . ?
F3 K1 O5 69.58(5) . . ?
F3 K1 O6 85.34(5) . . ?
F3 K1 C11 139.21(5) . . ?
F3 K1 C16 63.98(5) . . ?
O2 K1 As1 94.41(4) . . ?
O2 K1 P1 82.50(4) . . ?
O2 K1 F6 75.13(5) . . ?
O2 K1 F4 62.36(4) . . ?
O2 K1 O3 62.24(5) . . ?
O2 K1 O4 122.25(5) . . ?
O2 K1 O5 171.62(5) . . ?
O2 K1 O6 127.68(5) . . ?
O2 K1 C11 81.42(5) . . ?
O2 K1 C16 139.53(5) . . ?
O3 K1 As1 93.56(5) . . ?
O3 K1 P1 126.87(4) . . ?
O3 K1 F6 134.63(5) . . ?
O3 K1 F4 100.97(5) . . ?
O3 K1 O5 117.05(5) . . ?
O3 K1 O6 144.48(5) . . ?
O3 K1 C11 22.63(5) . . ?
O3 K1 C16 156.34(5) . . ?
O4 K1 As1 87.27(5) . . ?
O4 K1 P1 136.18(4) . . ?
O4 K1 F6 158.50(5) . . ?
O4 K1 F4 131.29(5) . . ?
O4 K1 O3 60.05(5) . . ?
O4 K1 O5 58.06(5) . . ?
O4 K1 O6 99.36(5) . . ?
O4 K1 C11 42.07(5) . . ?
O4 K1 C16 97.24(6) . . ?
O5 K1 As1 93.97(3) . . ?
O5 K1 P1 92.24(4) . . ?
O5 K1 F6 102.78(5) . . ?
O5 K1 F4 110.60(4) . . ?
O5 K1 O6 58.31(4) . . ?
O5 K1 C11 99.96(5) . . ?
O5 K1 C16 43.22(5) . . ?
O6 K1 As1 54.46(4) . . ?
O6 K1 P1 88.35(3) . . ?
O6 K1 F4 113.68(4) . . ?
O6 K1 C11 123.71(5) . . ?
O6 K1 C16 23.81(4) . . ?
C11 K1 P1 147.45(4) . . ?
C16 K1 P1 73.37(4) . . ?
C16 K1 C11 134.12(5) . . ?
As2 K2 P2 126.97(3) . . ?
As2 K2 C39 80.20(6) . . ?
F10B K2 As2 110.76(16) . . ?
F10B K2 P2 21.75(16) . . ?
F10B K2 O7 88.0(2) . . ?
F10B K2 C39 167.07(18) . . ?
F12 K2 As2 145.58(4) . . ?
F12 K2 P2 23.69(3) . . ?
F12 K2 F10B 45.03(16) . . ?
F12 K2 O7 94.86(5) . . ?
F12 K2 O8 68.81(5) . . ?
F12 K2 O9 107.48(6) . . ?
F12 K2 O10 128.79(5) . . ?
F12 K2 O11 99.67(5) . . ?
F12 K2 C39 128.07(6) . . ?
F12 K2 F10A 48.64(7) . . ?
O7 K2 As2 55.18(4) . . ?
O7 K2 P2 88.31(4) . . ?
O7 K2 C39 104.23(6) . . ?
O8 K2 As2 102.26(4) . . ?
O8 K2 P2 84.22(4) . . ?
O8 K2 F10B 102.5(2) . . ?
O8 K2 O7 58.48(5) . . ?
O8 K2 C39 81.00(6) . . ?
O9 K2 As2 95.24(5) . . ?
O9 K2 P2 131.11(5) . . ?
O9 K2 F10B 152.29(16) . . ?
O9 K2 O7 99.71(5) . . ?
O9 K2 O8 61.15(5) . . ?
O9 K2 O10 60.00(6) . . ?
O9 K2 C39 22.57(6) . . ?
O9 K2 F10A 152.85(7) . . ?
O10 K2 As2 84.87(5) . . ?
O10 K2 P2 136.32(4) . . ?
O10 K2 F10B 129.6(2) . . ?
O10 K2 O7 134.72(5) . . ?
O10 K2 O8 121.12(5) . . ?
O10 K2 C39 42.16(6) . . ?
O11 K2 As2 92.52(3) . . ?
O11 K2 P2 88.09(4) . . ?
O11 K2 F10B 73.1(2) . . ?
O11 K2 O7 134.10(5) . . ?
O11 K2 O8 165.15(5) . . ?
O11 K2 O9 116.53(5) . . ?
O11 K2 O10 58.20(5) . . ?
O11 K2 C39 100.33(6) . . ?
O11 K2 F10A 84.05(8) . . ?
C39 K2 P2 151.49(5) . . ?
F10A K2 As2 101.64(7) . . ?
F10A K2 P2 25.74(6) . . ?
F10A K2 O7 73.64(9) . . ?
F10A K2 O8 94.27(8) . . ?
F10A K2 O10 142.08(9) . . ?
F10A K2 C39 175.22(8) . . ?
F2 P1 K1 110.59(7) . . ?
F2 P1 F6 89.70(9) . . ?
F2 P1 F4 178.43(9) . . ?
F2 P1 F3 89.76(9) . . ?
F2 P1 F1 90.09(9) . . ?
F6 P1 K1 50.67(6) . . ?
F6 P1 F3 88.86(8) . . ?
F4 P1 K1 67.86(6) . . ?
F4 P1 F6 89.43(9) . . ?
F4 P1 F3 88.92(9) . . ?
F4 P1 F1 91.22(9) . . ?
F5 P1 K1 128.09(6) . . ?
F5 P1 F2 90.75(10) . . ?
F5 P1 F6 178.74(9) . . ?
F5 P1 F4 90.10(9) . . ?
F5 P1 F3 89.97(8) . . ?
F5 P1 F1 91.00(9) . . ?
F3 P1 K1 45.72(6) . . ?
F1 P1 K1 133.52(7) . . ?
F1 P1 F6 90.17(9) . . ?
F1 P1 F3 179.03(9) . . ?
F7B P2 K2 101.0(4) . . ?
F7B P2 F11 91.6(3) . . ?
F7B P2 F8B 82.8(6) . . ?
F7B P2 F12 88.6(3) . . ?
F11 P2 K2 137.71(7) . . ?
F11 P2 F8B 90.9(4) . . ?
F11 P2 F12 179.47(9) . . ?
F11 P2 F7A 89.72(12) . . ?
F11 P2 F10A 91.75(13) . . ?
F11 P2 F9A 90.36(18) . . ?
F9B P2 K2 88.2(6) . . ?
F9B P2 F7B 167.7(6) . . ?
F9B P2 F11 86.8(6) . . ?
F9B P2 F8B 85.1(6) . . ?
F9B P2 F12 93.0(6) . . ?
F8B P2 K2 130.5(4) . . ?
F10B P2 K2 49.3(4) . . ?
F10B P2 F7B 96.7(5) . . ?
F10B P2 F11 89.5(4) . . ?
F10B P2 F9B 95.5(6) . . ?
F10B P2 F8B 179.3(6) . . ?
F10B P2 F12 91.0(4) . . ?
F12 P2 K2 42.74(6) . . ?
F12 P2 F8B 88.6(4) . . ?
F12 P2 F10A 88.61(12) . . ?
F12 P2 F9A 89.27(18) . . ?
F8A P2 K2 130.83(15) . . ?
F8A P2 F11 89.53(17) . . ?
F8A P2 F12 90.12(16) . . ?
F8A P2 F7A 92.7(2) . . ?
F8A P2 F10A 178.05(18) . . ?
F8A P2 F9A 95.1(2) . . ?
F7A P2 K2 77.96(13) . . ?
F7A P2 F12 90.70(12) . . ?
F7A P2 F10A 85.85(19) . . ?
F7A P2 F9A 172.2(2) . . ?
F10A P2 K2 47.58(10) . . ?
F9A P2 K2 96.82(19) . . ?
F9A P2 F10A 86.3(2) . . ?
P2 F10B K2 109.0(5) . . ?
P2 F12 K2 113.57(8) . . ?
P1 F6 K1 103.67(7) . . ?
P1 F4 K1 85.97(7) . . ?
P1 F3 K1 109.31(8) . . ?
C6 O1 C7 117.61(16) . . ?
C8 O2 K1 125.27(12) . . ?
C8 O2 C9 115.11(16) . . ?
C9 O2 K1 114.41(12) . . ?
C10 O3 K1 110.24(12) . . ?
C11 O3 K1 107.74(12) . . ?
C11 O3 C10 112.81(16) . . ?
C12 O4 K1 117.69(12) . . ?
C13 O4 K1 115.93(12) . . ?
C13 O4 C12 112.78(16) . . ?
C14 O5 K1 120.98(12) . . ?
C15 O5 K1 118.08(11) . . ?
C15 O5 C14 110.50(15) . . ?
C16 O6 K1 101.98(11) . . ?
C17 O6 K1 120.05(12) . . ?
C17 O6 C16 119.26(15) . . ?
C34 O7 K2 118.93(11) . . ?
C34 O7 C35 117.21(15) . . ?
C35 O7 K2 107.19(11) . . ?
C36 O8 K2 112.09(13) . . ?
C37 O8 K2 118.50(12) . . ?
C37 O8 C36 111.84(17) . . ?
C38 O9 K2 112.64(13) . . ?
C39 O9 K2 108.36(14) . . ?
C39 O9 C38 114.1(2) . . ?
C40 O10 K2 116.50(14) . . ?
C41 O10 K2 113.67(12) . . ?
C41 O10 C40 112.50(17) . . ?
C42 O11 K2 123.70(12) . . ?
C43 O11 K2 117.16(12) . . ?
C43 O11 C42 113.41(16) . . ?
C45 O12 C44 117.50(16) . . ?
C2 C1 As1 124.59(15) . . ?
C2 C1 C6 118.64(18) . . ?
C6 C1 As1 116.44(14) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
O1 C6 C1 114.82(17) . . ?
O1 C6 C5 124.46(19) . . ?
C5 C6 C1 120.72(19) . . ?
O1 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
O1 C7 C8 107.71(17) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
O2 C8 C7 114.40(17) . . ?
O2 C8 H8A 108.7 . . ?
O2 C8 H8B 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O2 C9 H9A 109.6 . . ?
O2 C9 H9B 109.6 . . ?
O2 C9 C10 110.24(17) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
O3 C10 C9 108.47(17) . . ?
O3 C10 H10A 110.0 . . ?
O3 C10 H10B 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
K1 C11 H11A 159.1 . . ?
K1 C11 H11B 79.1 . . ?
O3 C11 K1 49.63(9) . . ?
O3 C11 H11A 110.0 . . ?
O3 C11 H11B 110.0 . . ?
O3 C11 C12 108.43(17) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 K1 84.49(12) . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
O4 C12 C11 107.60(17) . . ?
O4 C12 H12A 110.2 . . ?
O4 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O4 C13 H13A 109.9 . . ?
O4 C13 H13B 109.9 . . ?
O4 C13 C14 108.72(17) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
O5 C14 C13 109.73(17) . . ?
O5 C14 H14A 109.7 . . ?
O5 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
O5 C15 C16 110.72(16) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
K1 C16 H16A 161.0 . . ?
K1 C16 H16B 71.8 . . ?
O6 C16 K1 54.22(9) . . ?
O6 C16 C15 106.89(16) . . ?
O6 C16 H16A 110.3 . . ?
O6 C16 H16B 110.3 . . ?
C15 C16 K1 86.44(12) . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
O6 C17 C18 123.62(17) . . ?
O6 C17 C22 115.50(16) . . ?
C18 C17 C22 120.88(18) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.03(18) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.17(18) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.84(18) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.41(18) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 As1 118.28(14) . . ?
C21 C22 As1 123.09(15) . . ?
C21 C22 C17 118.62(17) . . ?
C24 C23 As1 116.43(15) . . ?
C28 C23 As1 124.40(15) . . ?
C28 C23 C24 119.16(18) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.44(19) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.14(19) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.16(19) . . ?
C27 C28 H28 119.9 . . ?
C30 C29 As2 123.08(14) . . ?
C30 C29 C34 118.23(18) . . ?
C34 C29 As2 118.69(14) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.61(18) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.19(19) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.44(19) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.78(18) . . ?
C34 C33 H33 120.1 . . ?
O7 C34 C29 115.65(17) . . ?
O7 C34 C33 123.62(17) . . ?
C33 C34 C29 120.72(18) . . ?
O7 C35 H35A 110.3 . . ?
O7 C35 H35B 110.3 . . ?
O7 C35 C37 107.24(17) . . ?
H35A C35 H35B 108.5 . . ?
C37 C35 H35A 110.3 . . ?
C37 C35 H35B 110.3 . . ?
O8 C36 H36A 109.4 . . ?
O8 C36 H36B 109.4 . . ?
O8 C36 C38 111.0(2) . . ?
H36A C36 H36B 108.0 . . ?
C38 C36 H36A 109.4 . . ?
C38 C36 H36B 109.4 . . ?
O8 C37 C35 109.46(17) . . ?
O8 C37 H37A 109.8 . . ?
O8 C37 H37B 109.8 . . ?
C35 C37 H37A 109.8 . . ?
C35 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
O9 C38 C36 108.1(2) . . ?
O9 C38 H38A 110.1 . . ?
O9 C38 H38B 110.1 . . ?
C36 C38 H38A 110.1 . . ?
C36 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
K2 C39 H39A 158.5 . . ?
K2 C39 H39B 79.1 . . ?
O9 C39 K2 49.07(10) . . ?
O9 C39 H39A 110.1 . . ?
O9 C39 H39B 110.1 . . ?
O9 C39 C40 107.86(19) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 K2 84.72(13) . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
O10 C40 C39 107.98(18) . . ?
O10 C40 H40A 110.1 . . ?
O10 C40 H40B 110.1 . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O10 C41 H41A 109.9 . . ?
O10 C41 H41B 109.9 . . ?
O10 C41 C42 108.88(17) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
O11 C42 C41 108.96(17) . . ?
O11 C42 H42A 109.9 . . ?
O11 C42 H42B 109.9 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O11 C43 H43A 108.7 . . ?
O11 C43 H43B 108.7 . . ?
O11 C43 C44 114.32(17) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
O12 C44 C43 107.79(16) . . ?
O12 C44 H44A 110.1 . . ?
O12 C44 H44B 110.1 . . ?
C43 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.5 . . ?
O12 C45 C46 124.18(19) . . ?
O12 C45 C50 115.15(17) . . ?
C46 C45 C50 120.67(19) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(2) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.55(19) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(2) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.1(2) . . ?
C50 C49 H49 119.5 . . ?
C45 C50 As2 117.41(15) . . ?
C49 C50 As2 123.76(15) . . ?
C49 C50 C45 118.71(18) . . ?
C52 C51 As2 124.45(15) . . ?
C52 C51 C56 118.94(18) . . ?
C56 C51 As2 116.60(15) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.33(19) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.13(19) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 119.95(19) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.03(19) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.59(19) . . ?
C55 C56 H56 119.7 . . ?
P2 F10A K2 106.68(13) . . ?

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 C1 C2 C3 -171.76(16) . . . . ?
As1 C1 C6 O1 -9.1(2) . . . . ?
As1 C1 C6 C5 171.48(15) . . . . ?
As1 C23 C24 C25 -177.33(15) . . . . ?
As1 C23 C28 C27 177.91(15) . . . . ?
As2 C29 C30 C31 179.77(15) . . . . ?
As2 C29 C34 O7 2.5(2) . . . . ?
As2 C29 C34 C33 -178.30(14) . . . . ?
As2 C51 C52 C53 -178.64(15) . . . . ?
As2 C51 C56 C55 177.53(15) . . . . ?
K1 O2 C8 C7 -84.0(2) . . . . ?
K1 O2 C9 C10 45.05(19) . . . . ?
K1 O3 C10 C9 53.39(18) . . . . ?
K1 O3 C11 C12 -65.41(17) . . . . ?
K1 O4 C12 C11 -32.8(2) . . . . ?
K1 O4 C13 C14 56.04(19) . . . . ?
K1 O5 C14 C13 29.2(2) . . . . ?
K1 O5 C15 C16 -14.2(2) . . . . ?
K1 O6 C16 C15 -72.61(15) . . . . ?
K1 O6 C17 C18 -120.95(17) . . . . ?
K1 O6 C17 C22 59.62(19) . . . . ?
K1 C11 C12 O4 22.52(14) . . . . ?
K2 O7 C34 C29 -56.62(19) . . . . ?
K2 O7 C34 C33 124.19(17) . . . . ?
K2 O7 C35 C37 62.97(16) . . . . ?
K2 O8 C36 C38 45.6(2) . . . . ?
K2 O8 C37 C35 37.6(2) . . . . ?
K2 O9 C38 C36 54.3(2) . . . . ?
K2 O9 C39 C40 -65.97(19) . . . . ?
K2 O10 C40 C39 -33.5(2) . . . . ?
K2 O10 C41 C42 56.31(19) . . . . ?
K2 O11 C42 C41 26.6(2) . . . . ?
K2 O11 C43 C44 92.28(18) . . . . ?
K2 C39 C40 O10 23.49(16) . . . . ?
F7B P2 F10B K2 -98.9(4) . . . . ?
F7B P2 F12 K2 108.0(4) . . . . ?
F11 P2 F10B K2 169.6(3) . . . . ?
F11 P2 F10A K2 -167.06(13) . . . . ?
F9B P2 F10B K2 82.9(7) . . . . ?
F9B P2 F12 K2 -84.1(5) . . . . ?
F8B P2 F12 K2 -169.2(5) . . . . ?
F10B P2 F12 K2 11.4(4) . . . . ?
F12 P2 F10B K2 -10.2(4) . . . . ?
F12 P2 F10A K2 13.33(13) . . . . ?
F2 P1 F6 K1 -117.32(8) . . . . ?
F2 P1 F3 K1 119.70(8) . . . . ?
F6 P1 F4 K1 -47.14(6) . . . . ?
F6 P1 F3 K1 29.99(8) . . . . ?
F4 P1 F6 K1 61.37(8) . . . . ?
F4 P1 F3 K1 -59.46(8) . . . . ?
F5 P1 F4 K1 131.70(7) . . . . ?
F5 P1 F3 K1 -149.56(8) . . . . ?
F3 P1 F6 K1 -27.56(7) . . . . ?
F3 P1 F4 K1 41.74(6) . . . . ?
F1 P1 F6 K1 152.59(8) . . . . ?
F1 P1 F4 K1 -137.30(7) . . . . ?
O1 C7 C8 O2 62.4(2) . . . . ?
O2 C9 C10 O3 -67.7(2) . . . . ?
O3 C11 C12 O4 66.6(2) . . . . ?
O4 C13 C14 O5 -54.2(2) . . . . ?
O5 C15 C16 K1 10.14(15) . . . . ?
O5 C15 C16 O6 61.0(2) . . . . ?
O6 C17 C18 C19 -176.96(18) . . . . ?
O6 C17 C22 As1 -1.8(2) . . . . ?
O6 C17 C22 C21 177.77(17) . . . . ?
O7 C35 C37 O8 -69.1(2) . . . . ?
O8 C36 C38 O9 -68.5(2) . . . . ?
O9 C39 C40 O10 67.4(2) . . . . ?
O10 C41 C42 O11 -53.3(2) . . . . ?
O11 C43 C44 O12 -57.0(2) . . . . ?
O12 C45 C46 C47 -179.31(19) . . . . ?
O12 C45 C50 As2 4.2(2) . . . . ?
O12 C45 C50 C49 -179.51(17) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C1 C6 O1 177.25(17) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 O1 -178.28(19) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C6 O1 C7 C8 -178.55(17) . . . . ?
C6 C1 C2 C3 1.4(3) . . . . ?
C7 O1 C6 C1 174.26(17) . . . . ?
C7 O1 C6 C5 -6.3(3) . . . . ?
C8 O2 C9 C10 -110.87(19) . . . . ?
C9 O2 C8 C7 69.0(2) . . . . ?
C10 O3 C11 K1 -121.90(17) . . . . ?
C10 O3 C11 C12 172.69(17) . . . . ?
C11 O3 C10 C9 173.87(17) . . . . ?
C12 O4 C13 C14 -164.08(17) . . . . ?
C13 O4 C12 C11 -171.90(17) . . . . ?
C14 O5 C15 C16 -159.57(17) . . . . ?
C15 O5 C14 C13 173.38(17) . . . . ?
C16 O6 C17 C18 5.8(3) . . . . ?
C16 O6 C17 C22 -173.59(16) . . . . ?
C17 O6 C16 K1 -134.87(18) . . . . ?
C17 O6 C16 C15 152.52(17) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
C18 C17 C22 As1 178.78(15) . . . . ?
C18 C17 C22 C21 -1.7(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C21 C22 As1 179.47(15) . . . . ?
C20 C21 C22 C17 -0.1(3) . . . . ?
C22 C17 C18 C19 2.4(3) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C24 C23 C28 C27 -0.8(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C26 C27 C28 C23 -0.4(3) . . . . ?
C28 C23 C24 C25 1.5(3) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C30 C29 C34 O7 -177.52(16) . . . . ?
C30 C29 C34 C33 1.7(3) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
C32 C33 C34 O7 176.97(18) . . . . ?
C32 C33 C34 C29 -2.2(3) . . . . ?
C34 O7 C35 C37 -160.28(16) . . . . ?
C34 C29 C30 C31 -0.2(3) . . . . ?
C35 O7 C34 C29 171.78(16) . . . . ?
C35 O7 C34 C33 -7.4(3) . . . . ?
C36 O8 C37 C35 170.30(19) . . . . ?
C37 O8 C36 C38 -90.3(2) . . . . ?
C38 O9 C39 K2 -126.36(19) . . . . ?
C38 O9 C39 C40 167.68(19) . . . . ?
C39 O9 C38 C36 178.44(19) . . . . ?
C40 O10 C41 C42 -168.54(18) . . . . ?
C41 O10 C40 C39 -167.25(19) . . . . ?
C42 O11 C43 C44 -62.1(2) . . . . ?
C43 O11 C42 C41 179.09(17) . . . . ?
C44 O12 C45 C46 12.5(3) . . . . ?
C44 O12 C45 C50 -167.97(17) . . . . ?
C45 O12 C44 C43 164.85(17) . . . . ?
C45 C46 C47 C48 -1.5(3) . . . . ?
C46 C45 C50 As2 -176.29(15) . . . . ?
C46 C45 C50 C49 0.0(3) . . . . ?
C46 C47 C48 C49 0.5(3) . . . . ?
C47 C48 C49 C50 0.7(3) . . . . ?
C48 C49 C50 As2 175.05(16) . . . . ?
C48 C49 C50 C45 -1.0(3) . . . . ?
C50 C45 C46 C47 1.2(3) . . . . ?
C51 C52 C53 C54 1.1(3) . . . . ?
C52 C51 C56 C55 -1.3(3) . . . . ?
C52 C53 C54 C55 -1.1(3) . . . . ?
C53 C54 C55 C56 -0.1(3) . . . . ?
C54 C55 C56 C51 1.3(3) . . . . ?
C56 C51 C52 C53 0.1(3) . . . . ?
F8A P2 F12 K2 164.0(2) . . . . ?
F7A P2 F12 K2 71.30(18) . . . . ?
F7A P2 F10A K2 -77.47(15) . . . . ?
F10A P2 F12 K2 -14.53(15) . . . . ?
F9A P2 F12 K2 -100.88(18) . . . . ?
F9A P2 F10A K2 102.7(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a glass fibre'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2034462'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H21 As O3'
_chemical_formula_moiety         'C22 H21 As O3'
_chemical_formula_weight         408.33
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.416(5)
_cell_length_b                   16.272(9)
_cell_length_c                   27.383(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3750(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7130
_cell_measurement_theta_min      8.38
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680.00
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.803

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            31888
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         8.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4174
_reflns_number_gt                3272
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0976
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4174
_refine_ls_number_parameters     235
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0273P)²+5.0053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.59
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.31977(4) 0.28305(2) 0.10184(2) 0.02005(12) Uani 1 8 d . . .
O1 O 0.0624(3) 0.18222(15) 0.07460(8) 0.0260(5) Uani 1 8 d . . .
O2 O 0.2150(3) 0.09392(15) 0.00124(8) 0.0284(5) Uani 1 8 d . . .
O3 O 0.5103(3) 0.18206(14) 0.02971(8) 0.0284(6) Uani 1 8 d . . .
C1 C 0.1392(4) 0.2547(2) 0.14371(12) 0.0212(6) Uani 1 8 d . . .
C2 C 0.1132(4) 0.2790(2) 0.19178(11) 0.0228(7) Uani 1 8 d . . .
C3 C -0.0167(4) 0.2506(2) 0.21765(12) 0.0241(7) Uani 1 8 d . . .
C4 C -0.1223(4) 0.1966(2) 0.19599(12) 0.0241(7) Uani 1 8 d . . .
C5 C -0.1006(4) 0.1714(2) 0.14780(13) 0.0238(7) Uani 1 8 d . . .
C6 C 0.0291(4) 0.20074(19) 0.12218(11) 0.0201(6) Uani 1 8 d . . .
C7 C -0.0148(5) 0.1145(2) 0.05151(13) 0.0277(8) Uani 1 8 d . . .
C8 C 0.0486(5) 0.1114(2) 0.00034(12) 0.0284(8) Uani 1 8 d . . .
C9 C 0.3064(5) 0.1469(2) -0.02900(12) 0.0307(8) Uani 1 8 d . . .
C10 C 0.4781(5) 0.1405(2) -0.01566(12) 0.0306(8) Uani 1 8 d . . .
C11 C 0.5015(4) 0.1381(2) 0.07277(12) 0.0216(7) Uani 1 8 d . . .
C12 C 0.5690(4) 0.0609(2) 0.07822(13) 0.0252(7) Uani 1 8 d . . .
C13 C 0.5674(4) 0.0227(2) 0.12321(13) 0.0273(7) Uani 1 8 d . . .
C14 C 0.5015(4) 0.0612(2) 0.16332(13) 0.0279(8) Uani 1 8 d . . .
C15 C 0.4331(4) 0.1388(2) 0.15792(12) 0.0228(7) Uani 1 8 d . . .
C16 C 0.4320(4) 0.1786(2) 0.11258(11) 0.0202(6) Uani 1 8 d . . .
C17 C 0.4332(4) 0.3556(2) 0.14704(11) 0.0219(7) Uani 1 8 d . . .
C18 C 0.5856(4) 0.3395(2) 0.16423(12) 0.0234(7) Uani 1 8 d . . .
C19 C 0.6633(4) 0.3970(2) 0.19319(12) 0.0270(7) Uani 1 8 d . . .
C20 C 0.5912(5) 0.4705(2) 0.20499(13) 0.0296(8) Uani 1 8 d . . .
C21 C 0.4406(5) 0.4880(2) 0.18749(14) 0.0315(8) Uani 1 8 d . . .
C22 C 0.3635(4) 0.4311(2) 0.15826(13) 0.0283(8) Uani 1 8 d . . .
H2 H 0.18428 0.31477 0.20672 0.0273 Uiso 1 8 calc R . .
H3 H -0.03317 0.26787 0.24963 0.0289 Uiso 1 8 calc R . .
H4 H -0.20841 0.17691 0.21375 0.0289 Uiso 1 8 calc R . .
H5 H -0.1722 0.13556 0.13313 0.0286 Uiso 1 8 calc R . .
H7A H -0.12899 0.12256 0.05125 0.0333 Uiso 1 8 calc R . .
H7B H 0.00867 0.06376 0.06864 0.0333 Uiso 1 8 calc R . .
H8A H -0.00657 0.06911 -0.01799 0.0341 Uiso 1 8 calc R . .
H8B H 0.0304 0.16369 -0.0157 0.0341 Uiso 1 8 calc R . .
H9A H 0.27065 0.2031 -0.02491 0.0369 Uiso 1 8 calc R . .
H9B H 0.29204 0.13167 -0.06297 0.0369 Uiso 1 8 calc R . .
H10A H 0.5073 0.08304 -0.01269 0.0368 Uiso 1 8 calc R . .
H10B H 0.54218 0.16456 -0.0414 0.0368 Uiso 1 8 calc R . .
H12 H 0.61533 0.03486 0.05155 0.0302 Uiso 1 8 calc R . .
H13 H 0.61114 -0.02948 0.12654 0.0327 Uiso 1 8 calc R . .
H14 H 0.50274 0.03563 0.19369 0.0334 Uiso 1 8 calc R . .
H15 H 0.3876 0.1645 0.18484 0.0273 Uiso 1 8 calc R . .
H18 H 0.63551 0.29027 0.15635 0.0281 Uiso 1 8 calc R . .
H19 H 0.76494 0.38581 0.20472 0.0324 Uiso 1 8 calc R . .
H20 H 0.64377 0.50824 0.22471 0.0355 Uiso 1 8 calc R . .
H21 H 0.39166 0.5375 0.19529 0.0378 Uiso 1 8 calc R . .
H22 H 0.26343 0.44345 0.14587 0.0339 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 C1 1.958(3) yes . .
As1 C16 1.967(3) yes . .
As1 C17 1.958(3) yes . .
O1 C6 1.366(4) yes . .
O1 C7 1.427(4) yes . .
O2 C8 1.429(5) yes . .
O2 C9 1.421(4) yes . .
O3 C10 1.440(4) yes . .
O3 C11 1.381(4) yes . .
C1 C2 1.391(5) yes . .
C1 C6 1.406(5) yes . .
C2 C3 1.382(5) yes . .
C3 C4 1.383(5) yes . .
C4 C5 1.394(5) yes . .
C5 C6 1.383(5) yes . .
C7 C8 1.500(5) yes . .
C9 C10 1.494(6) yes . .
C11 C12 1.387(5) yes . .
C11 C16 1.402(5) yes . .
C12 C13 1.380(5) yes . .
C13 C14 1.381(5) yes . .
C14 C15 1.396(5) yes . .
C15 C16 1.400(5) yes . .
C17 C18 1.391(5) yes . .
C17 C22 1.396(5) yes . .
C18 C19 1.390(5) yes . .
C19 C20 1.379(5) yes . .
C20 C21 1.385(5) yes . .
C21 C22 1.385(5) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C16 94.69(14) yes . . .
C1 As1 C17 98.63(14) yes . . .
C16 As1 C17 101.08(14) yes . . .
C6 O1 C7 120.0(3) yes . . .
C8 O2 C9 113.6(3) yes . . .
C10 O3 C11 118.9(3) yes . . .
As1 C1 C2 127.5(3) yes . . .
As1 C1 C6 114.4(2) yes . . .
C2 C1 C6 118.0(3) yes . . .
C1 C2 C3 121.0(3) yes . . .
C2 C3 C4 120.0(3) yes . . .
C3 C4 C5 120.6(3) yes . . .
C4 C5 C6 118.8(3) yes . . .
O1 C6 C1 113.7(3) yes . . .
O1 C6 C5 124.7(3) yes . . .
C1 C6 C5 121.5(3) yes . . .
O1 C7 C8 106.1(3) yes . . .
O2 C8 C7 109.8(3) yes . . .
O2 C9 C10 109.8(3) yes . . .
O3 C10 C9 111.1(3) yes . . .
O3 C11 C12 122.6(3) yes . . .
O3 C11 C16 116.3(3) yes . . .
C12 C11 C16 120.9(3) yes . . .
C11 C12 C13 120.0(3) yes . . .
C12 C13 C14 120.6(3) yes . . .
C13 C14 C15 119.5(3) yes . . .
C14 C15 C16 121.0(3) yes . . .
As1 C16 C11 119.4(2) yes . . .
As1 C16 C15 122.4(2) yes . . .
C11 C16 C15 118.0(3) yes . . .
As1 C17 C18 123.4(2) yes . . .
As1 C17 C22 117.7(3) yes . . .
C18 C17 C22 118.6(3) yes . . .
C17 C18 C19 120.0(3) yes . . .
C18 C19 C20 120.7(3) yes . . .
C19 C20 C21 120.0(3) yes . . .
C20 C21 C22 119.4(3) yes . . .
C17 C22 C21 121.2(3) yes . . .
C1 C2 H2 119.501 no . . .
C3 C2 H2 119.511 no . . .
C2 C3 H3 119.984 no . . .
C4 C3 H3 119.991 no . . .
C3 C4 H4 119.695 no . . .
C5 C4 H4 119.718 no . . .
C4 C5 H5 120.586 no . . .
C6 C5 H5 120.589 no . . .
O1 C7 H7A 110.512 no . . .
O1 C7 H7B 110.504 no . . .
C8 C7 H7A 110.499 no . . .
C8 C7 H7B 110.504 no . . .
H7A C7 H7B 108.679 no . . .
O2 C8 H8A 109.704 no . . .
O2 C8 H8B 109.697 no . . .
C7 C8 H8A 109.699 no . . .
C7 C8 H8B 109.688 no . . .
H8A C8 H8B 108.200 no . . .
O2 C9 H9A 109.689 no . . .
O2 C9 H9B 109.703 no . . .
C10 C9 H9A 109.699 no . . .
C10 C9 H9B 109.708 no . . .
H9A C9 H9B 108.205 no . . .
O3 C10 H10A 109.423 no . . .
O3 C10 H10B 109.409 no . . .
C9 C10 H10A 109.408 no . . .
C9 C10 H10B 109.398 no . . .
H10A C10 H10B 108.009 no . . .
C11 C12 H12 119.992 no . . .
C13 C12 H12 120.003 no . . .
C12 C13 H13 119.663 no . . .
C14 C13 H13 119.687 no . . .
C13 C14 H14 120.267 no . . .
C15 C14 H14 120.266 no . . .
C14 C15 H15 119.516 no . . .
C16 C15 H15 119.486 no . . .
C17 C18 H18 119.989 no . . .
C19 C18 H18 119.989 no . . .
C18 C19 H19 119.647 no . . .
C20 C19 H19 119.658 no . . .
C19 C20 H20 120.000 no . . .
C21 C20 H20 120.007 no . . .
C20 C21 H21 120.287 no . . .
C22 C21 H21 120.280 no . . .
C17 C22 H22 119.374 no . . .
C21 C22 H22 119.392 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C16 C11 136.3(2) no . . . .
C1 As1 C16 C15 -37.7(2) no . . . .
C16 As1 C1 C2 99.4(3) no . . . .
C16 As1 C1 C6 -77.6(2) no . . . .
C1 As1 C17 C18 118.2(2) no . . . .
C1 As1 C17 C22 -68.7(2) no . . . .
C17 As1 C1 C2 -2.6(3) no . . . .
C17 As1 C1 C6 -179.6(2) no . . . .
C16 As1 C17 C18 21.7(3) no . . . .
C16 As1 C17 C22 -165.3(2) no . . . .
C17 As1 C16 C11 -123.9(2) no . . . .
C17 As1 C16 C15 62.1(2) no . . . .
C6 O1 C7 C8 -179.8(2) no . . . .
C7 O1 C6 C1 165.3(2) no . . . .
C7 O1 C6 C5 -15.6(4) no . . . .
C8 O2 C9 C10 164.3(2) no . . . .
C9 O2 C8 C7 -132.3(3) no . . . .
C10 O3 C11 C12 45.6(4) no . . . .
C10 O3 C11 C16 -139.7(3) no . . . .
C11 O3 C10 C9 91.3(3) no . . . .
As1 C1 C2 C3 -176.7(2) no . . . .
As1 C1 C6 O1 -4.3(3) no . . . .
As1 C1 C6 C5 176.63(19) no . . . .
C2 C1 C6 O1 178.4(3) no . . . .
C2 C1 C6 C5 -0.7(5) no . . . .
C6 C1 C2 C3 0.2(5) no . . . .
C1 C2 C3 C4 0.7(5) no . . . .
C2 C3 C4 C5 -1.2(5) no . . . .
C3 C4 C5 C6 0.7(5) no . . . .
C4 C5 C6 O1 -178.7(3) no . . . .
C4 C5 C6 C1 0.3(5) no . . . .
O1 C7 C8 O2 64.1(3) no . . . .
O2 C9 C10 O3 -74.2(3) no . . . .
O3 C11 C12 C13 174.8(3) no . . . .
O3 C11 C16 As1 11.1(4) no . . . .
O3 C11 C16 C15 -174.6(2) no . . . .
C12 C11 C16 As1 -174.2(3) no . . . .
C12 C11 C16 C15 0.1(5) no . . . .
C16 C11 C12 C13 0.4(5) no . . . .
C11 C12 C13 C14 -1.1(5) no . . . .
C12 C13 C14 C15 1.3(5) no . . . .
C13 C14 C15 C16 -0.8(5) no . . . .
C14 C15 C16 As1 174.2(3) no . . . .
C14 C15 C16 C11 0.1(5) no . . . .
As1 C17 C18 C19 174.94(19) no . . . .
As1 C17 C22 C21 -176.0(2) no . . . .
C18 C17 C22 C21 -2.6(5) no . . . .
C22 C17 C18 C19 2.0(5) no . . . .
C17 C18 C19 C20 -0.4(5) no . . . .
C18 C19 C20 C21 -0.7(5) no . . . .
C19 C20 C21 C22 0.1(5) no . . . .
C20 C21 C22 C17 1.5(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
As1 O1 2.818(3) no . .
As1 O3 3.029(3) no . .
O1 O2 2.784(3) no . .
O1 C2 3.600(4) no . .
O1 C9 3.549(5) no . .
O1 C16 3.280(4) no . .
O2 O3 2.974(4) no . .
O2 C11 3.188(4) no . .
C1 C4 2.791(5) no . .
C1 C15 3.135(5) no . .
C1 C22 3.458(5) no . .
C2 C5 2.784(5) no . .
C2 C17 3.211(5) no . .
C2 C22 3.378(5) no . .
C3 C6 2.764(5) no . .
C5 C7 2.886(5) no . .
C6 C16 3.419(5) no . .
C7 C9 3.528(5) no . .
C9 C11 3.238(5) no . .
C10 C12 2.978(5) no . .
C10 C16 3.587(5) no . .
C11 C14 2.777(5) no . .
C12 C15 2.771(5) no . .
C13 C16 2.796(5) no . .
C15 C17 3.540(5) no . .
C15 C18 3.513(5) no . .
C16 C18 3.245(5) no . .
C17 C20 2.790(5) no . .
C18 C21 2.781(5) no . .
C19 C22 2.755(5) no . .
O1 C10 3.381(5) no . 6_455
O3 C8 3.475(5) no . 6_555
C4 C18 3.494(5) no . 1_455
C5 C21 3.451(5) no . 2_545
C8 O3 3.475(5) no . 6_455
C10 O1 3.381(5) no . 6_555
C18 C4 3.494(5) no . 1_655
C21 C5 3.451(5) no . 2_555
As1 H2 3.1328 no . .
As1 H15 3.0352 no . .
As1 H18 3.0501 no . .
As1 H22 2.9139 no . .
O1 H5 2.6543 no . .
O1 H8A 3.1864 no . .
O1 H8B 2.5055 no . .
O1 H9A 3.2574 no . .
O2 H7A 3.2366 no . .
O2 H7B 2.5814 no . .
O2 H10A 2.4955 no . .
O2 H10B 3.2040 no . .
O3 H9A 2.5346 no . .
O3 H9B 3.2386 no . .
O3 H12 2.6221 no . .
C1 H3 3.2501 no . .
C1 H5 3.2734 no . .
C1 H15 2.7918 no . .
C1 H22 3.2443 no . .
C2 H4 3.2321 no . .
C2 H15 2.9731 no . .
C2 H22 3.2160 no . .
C3 H5 3.2518 no . .
C4 H2 3.2311 no . .
C5 H3 3.2496 no . .
C5 H7A 2.7711 no . .
C5 H7B 2.9350 no . .
C6 H2 3.2414 no . .
C6 H4 3.2303 no . .
C6 H7A 2.6762 no . .
C6 H7B 2.6734 no . .
C6 H15 3.5204 no . .
C7 H5 2.6205 no . .
C7 H9A 3.4969 no . .
C8 H9A 2.4895 no . .
C8 H9B 2.7040 no . .
C9 H8A 2.9375 no . .
C9 H8B 2.3671 no . .
C10 H12 2.7704 no . .
C11 H9A 3.4710 no . .
C11 H10A 2.5062 no . .
C11 H10B 3.1743 no . .
C11 H13 3.2333 no . .
C11 H15 3.2436 no . .
C11 H18 3.5556 no . .
C12 H10A 2.5683 no . .
C12 H14 3.2368 no . .
C13 H15 3.2345 no . .
C14 H12 3.2354 no . .
C15 H13 3.2377 no . .
C15 H18 2.9963 no . .
C16 H12 3.2625 no . .
C16 H14 3.2709 no . .
C16 H18 2.7701 no . .
C17 H2 2.7388 no . .
C17 H15 3.2991 no . .
C17 H19 3.2452 no . .
C17 H21 3.2608 no . .
C18 H2 3.5950 no . .
C18 H15 3.3473 no . .
C18 H20 3.2437 no . .
C18 H22 3.2351 no . .
C19 H21 3.2336 no . .
C20 H18 3.2419 no . .
C20 H22 3.2288 no . .
C21 H2 3.5881 no . .
C21 H19 3.2306 no . .
C22 H2 2.7603 no . .
C22 H18 3.2396 no . .
C22 H20 3.2327 no . .
H2 H3 2.3049 no . .
H2 H15 3.0440 no . .
H2 H22 2.7576 no . .
H3 H4 2.3089 no . .
H4 H5 2.3279 no . .
H5 H7A 2.2812 no . .
H5 H7B 2.6078 no . .
H7A H8A 2.3265 no . .
H7A H8B 2.3682 no . .
H7B H8A 2.3772 no . .
H7B H8B 2.8304 no . .
H8A H9A 3.1989 no . .
H8A H9B 2.9782 no . .
H8B H9A 2.1362 no . .
H8B H9B 2.6069 no . .
H9A H10A 2.8099 no . .
H9A H10B 2.4124 no . .
H9B H10A 2.4091 no . .
H9B H10B 2.2511 no . .
H10A H12 2.1297 no . .
H10B H12 3.3632 no . .
H12 H13 2.3052 no . .
H13 H14 2.3099 no . .
H14 H15 2.3227 no . .
H15 H18 3.0250 no . .
H18 H19 2.3147 no . .
H19 H20 2.3040 no . .
H20 H21 2.3190 no . .
H21 H22 2.3104 no . .
As1 H8B 3.0753 no . 6_555
As1 H10B 2.9873 no . 6_455
O1 H9A 3.3712 no . 6_455
O1 H10B 2.6593 no . 6_455
O2 H8A 3.2134 no . 5_555
O2 H12 2.9188 no . 5_655
O3 H7A 3.2402 no . 1_655
O3 H8B 2.5447 no . 6_555
O3 H9A 2.8825 no . 6_555
C1 H10B 3.2000 no . 6_455
C2 H3 3.3859 no . 8_555
C2 H4 3.4211 no . 8_555
C2 H19 3.4262 no . 1_455
C2 H19 3.5617 no . 8_455
C3 H2 3.4222 no . 8_455
C3 H4 3.4205 no . 8_555
C3 H15 3.1212 no . 8_455
C3 H18 3.4353 no . 1_455
C3 H19 2.8882 no . 1_455
C4 H15 3.3058 no . 8_455
C4 H18 2.7672 no . 1_455
C4 H19 3.2307 no . 1_455
C4 H20 3.1695 no . 2_545
C4 H21 3.2356 no . 2_545
C5 H18 2.9540 no . 1_455
C5 H20 3.4086 no . 2_545
C5 H21 3.0877 no . 2_545
C6 H10B 3.1159 no . 6_455
C6 H21 3.3923 no . 2_545
C7 H8A 3.1309 no . 5_555
C7 H9A 3.5496 no . 6_455
C7 H12 3.3720 no . 1_455
C8 H7B 3.4528 no . 5_555
C8 H8A 2.9974 no . 5_555
C9 H12 3.0916 no . 5_655
C9 H13 3.3560 no . 5_655
C10 H8B 3.3293 no . 6_555
C10 H12 3.1186 no . 5_655
C11 H5 3.2056 no . 1_655
C11 H7A 3.1754 no . 1_655
C11 H8B 3.5923 no . 6_555
C12 H5 2.9123 no . 1_655
C12 H7A 2.8308 no . 1_655
C12 H9B 3.3705 no . 5_655
C12 H10A 3.0195 no . 5_655
C13 H5 2.8722 no . 1_655
C13 H9B 3.2296 no . 5_655
C13 H10A 3.5376 no . 5_655
C13 H19 3.4546 no . 2_645
C13 H22 3.1306 no . 2_545
C14 H4 3.3780 no . 1_655
C14 H5 3.1125 no . 1_655
C14 H20 3.5327 no . 2_645
C14 H20 3.4116 no . 7_645
C14 H21 3.4448 no . 2_545
C14 H22 2.9787 no . 2_545
C15 H3 3.3014 no . 8_555
C15 H4 3.4386 no . 1_655
C15 H5 3.3909 no . 1_655
C15 H21 3.3520 no . 2_545
C15 H22 3.5987 no . 2_545
C16 H5 3.4504 no . 1_655
C17 H3 3.1815 no . 8_555
C18 H3 2.8145 no . 8_555
C18 H4 3.4415 no . 1_655
C18 H9B 3.3056 no . 6_555
C18 H13 3.4821 no . 2_655
C19 H2 3.0550 no . 8_555
C19 H3 3.0984 no . 8_555
C19 H13 2.8925 no . 2_655
C20 H2 3.5883 no . 8_555
C20 H4 3.5094 no . 2_555
C20 H5 3.3991 no . 2_555
C20 H13 3.2999 no . 2_655
C20 H14 3.5914 no . 2_655
C20 H14 3.0736 no . 7_655
C21 H5 3.4326 no . 2_555
C21 H7B 3.5063 no . 2_555
C21 H14 3.3786 no . 7_655
C21 H20 3.4829 no . 8_455
C22 H7B 3.4408 no . 2_555
H2 C3 3.4222 no . 8_555
H2 C19 3.0550 no . 8_455
H2 C20 3.5883 no . 8_455
H2 H3 2.7688 no . 8_555
H2 H4 3.2543 no . 8_555
H2 H19 2.7709 no . 8_455
H3 C2 3.3859 no . 8_455
H3 C15 3.3014 no . 8_455
H3 C17 3.1815 no . 8_455
H3 C18 2.8145 no . 8_455
H3 C19 3.0984 no . 8_455
H3 H2 2.7688 no . 8_455
H3 H4 3.2660 no . 8_555
H3 H15 2.5483 no . 8_455
H3 H18 2.9625 no . 8_455
H3 H19 2.8430 no . 1_455
H3 H19 3.3971 no . 8_455
H4 C2 3.4211 no . 8_455
H4 C3 3.4205 no . 8_455
H4 C14 3.3780 no . 1_455
H4 C15 3.4386 no . 1_455
H4 C18 3.4415 no . 1_455
H4 C20 3.5094 no . 2_545
H4 H2 3.2543 no . 8_455
H4 H3 3.2660 no . 8_455
H4 H14 3.3907 no . 1_455
H4 H15 3.4969 no . 1_455
H4 H15 2.8991 no . 8_455
H4 H18 2.7566 no . 1_455
H4 H19 3.4156 no . 1_455
H4 H20 2.8141 no . 2_545
H4 H21 3.5367 no . 2_545
H5 C11 3.2056 no . 1_455
H5 C12 2.9123 no . 1_455
H5 C13 2.8722 no . 1_455
H5 C14 3.1125 no . 1_455
H5 C15 3.3909 no . 1_455
H5 C16 3.4504 no . 1_455
H5 C20 3.3991 no . 2_545
H5 C21 3.4326 no . 2_545
H5 H12 3.2974 no . 1_455
H5 H13 3.2511 no . 1_455
H5 H14 3.5887 no . 1_455
H5 H18 3.0596 no . 1_455
H5 H20 3.2616 no . 2_545
H5 H21 3.3193 no . 2_545
H7A O3 3.2402 no . 1_455
H7A C11 3.1754 no . 1_455
H7A C12 2.8308 no . 1_455
H7A H8A 3.4436 no . 5_555
H7A H9A 3.0466 no . 6_455
H7A H10A 3.5846 no . 1_455
H7A H12 2.5821 no . 1_455
H7B C8 3.4528 no . 5_555
H7B C21 3.5063 no . 2_545
H7B C22 3.4408 no . 2_545
H7B H8A 2.5687 no . 5_555
H7B H12 3.3763 no . 1_455
H7B H21 3.5935 no . 2_545
H7B H22 3.4618 no . 2_545
H8A O2 3.2134 no . 5_555
H8A C7 3.1309 no . 5_555
H8A C8 2.9974 no . 5_555
H8A H7A 3.4436 no . 5_555
H8A H7B 2.5687 no . 5_555
H8A H8A 2.4579 no . 5_555
H8B As1 3.0753 no . 6_455
H8B O3 2.5447 no . 6_455
H8B C10 3.3293 no . 6_455
H8B C11 3.5923 no . 6_455
H8B H9A 3.2733 no . 6_455
H8B H10B 3.2039 no . 6_455
H9A O1 3.3712 no . 6_555
H9A O3 2.8825 no . 6_455
H9A C7 3.5496 no . 6_555
H9A H7A 3.0466 no . 6_555
H9A H8B 3.2733 no . 6_555
H9A H10B 3.4105 no . 6_455
H9B C12 3.3705 no . 5_655
H9B C13 3.2296 no . 5_655
H9B C18 3.3056 no . 6_455
H9B H12 2.8370 no . 5_655
H9B H13 2.5415 no . 5_655
H9B H18 3.1444 no . 6_455
H10A C12 3.0195 no . 5_655
H10A C13 3.5376 no . 5_655
H10A H7A 3.5846 no . 1_655
H10A H10A 2.7931 no . 5_655
H10A H12 2.4245 no . 5_655
H10A H13 3.3870 no . 5_655
H10B As1 2.9873 no . 6_555
H10B O1 2.6593 no . 6_555
H10B C1 3.2000 no . 6_555
H10B C6 3.1159 no . 6_555
H10B H8B 3.2039 no . 6_555
H10B H9A 3.4105 no . 6_555
H10B H12 3.5163 no . 5_655
H10B H13 3.4542 no . 5_655
H12 O2 2.9188 no . 5_655
H12 C7 3.3720 no . 1_655
H12 C9 3.0916 no . 5_655
H12 C10 3.1186 no . 5_655
H12 H5 3.2974 no . 1_655
H12 H7A 2.5821 no . 1_655
H12 H7B 3.3763 no . 1_655
H12 H9B 2.8370 no . 5_655
H12 H10A 2.4245 no . 5_655
H12 H10B 3.5163 no . 5_655
H13 C9 3.3560 no . 5_655
H13 C18 3.4821 no . 2_645
H13 C19 2.8925 no . 2_645
H13 C20 3.2999 no . 2_645
H13 H5 3.2511 no . 1_655
H13 H9B 2.5415 no . 5_655
H13 H10A 3.3870 no . 5_655
H13 H10B 3.4542 no . 5_655
H13 H19 2.7515 no . 2_645
H13 H20 3.4435 no . 2_645
H13 H22 3.2268 no . 2_545
H14 C20 3.5914 no . 2_645
H14 C20 3.0736 no . 7_645
H14 C21 3.3786 no . 7_645
H14 H4 3.3907 no . 1_655
H14 H5 3.5887 no . 1_655
H14 H19 3.1397 no . 2_645
H14 H20 3.1259 no . 2_645
H14 H20 2.5907 no . 7_645
H14 H21 3.3198 no . 2_545
H14 H21 3.1674 no . 7_645
H14 H22 2.9971 no . 2_545
H15 C3 3.1212 no . 8_555
H15 C4 3.3058 no . 8_555
H15 H3 2.5483 no . 8_555
H15 H4 3.4969 no . 1_655
H15 H4 2.8991 no . 8_555
H15 H20 3.5594 no . 7_645
H15 H21 3.1427 no . 2_545
H18 C3 3.4353 no . 1_655
H18 C4 2.7672 no . 1_655
H18 C5 2.9540 no . 1_655
H18 H3 2.9625 no . 8_555
H18 H4 2.7566 no . 1_655
H18 H5 3.0596 no . 1_655
H18 H9B 3.1444 no . 6_555
H19 C2 3.4262 no . 1_655
H19 C2 3.5617 no . 8_555
H19 C3 2.8882 no . 1_655
H19 C4 3.2307 no . 1_655
H19 C13 3.4546 no . 2_655
H19 H2 2.7709 no . 8_555
H19 H3 2.8430 no . 1_655
H19 H3 3.3971 no . 8_555
H19 H4 3.4156 no . 1_655
H19 H13 2.7515 no . 2_655
H19 H14 3.1397 no . 2_655
H20 C4 3.1695 no . 2_555
H20 C5 3.4086 no . 2_555
H20 C14 3.5327 no . 2_655
H20 C14 3.4116 no . 7_655
H20 C21 3.4829 no . 8_555
H20 H4 2.8141 no . 2_555
H20 H5 3.2616 no . 2_555
H20 H13 3.4435 no . 2_655
H20 H14 3.1259 no . 2_655
H20 H14 2.5907 no . 7_655
H20 H15 3.5594 no . 7_655
H20 H21 3.0624 no . 8_555
H21 C4 3.2356 no . 2_555
H21 C5 3.0877 no . 2_555
H21 C6 3.3923 no . 2_555
H21 C14 3.4448 no . 2_555
H21 C15 3.3520 no . 2_555
H21 H4 3.5367 no . 2_555
H21 H5 3.3193 no . 2_555
H21 H7B 3.5935 no . 2_555
H21 H14 3.3198 no . 2_555
H21 H14 3.1674 no . 7_655
H21 H15 3.1427 no . 2_555
H21 H20 3.0624 no . 8_455
H22 C13 3.1306 no . 2_555
H22 C14 2.9787 no . 2_555
H22 C15 3.5987 no . 2_555
H22 H7B 3.4618 no . 2_555
H22 H13 3.2268 no . 2_555
H22 H14 2.9971 no . 2_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_4+RbPF6
_database_code_depnum_ccdc_archive 'CCDC 2034461'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H33 As F6 O6 P Rb'
_chemical_formula_moiety         'C28 H33 As F6 O6 P Rb'
_chemical_formula_weight         770.92
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.893(4)
_cell_length_b                   15.216(5)
_cell_length_c                   19.475(7)
_cell_angle_alpha                75.108(8)
_cell_angle_beta                 84.069(7)
_cell_angle_gamma                87.759(9)
_cell_volume                     3102.6(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6513
_cell_measurement_theta_min      6.20
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552.00
_exptl_absorpt_coefficient_mu    2.779
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_T_max  0.543

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            30828
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         6.168
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13908
_reflns_number_gt                10598
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0957
_refine_ls_wR_factor_ref         0.2874
_refine_ls_wR_factor_gt          0.2721
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13908
_refine_ls_number_parameters     788
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1389P)²+38.9634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.05
_refine_diff_density_min         -3.01
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rb Rb -0.9393 2.9676
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.79334(8) 1.10422(6) 0.65139(5) 0.0360(2) Uani 1 2 d . . .
Rb2 Rb 1.29695(9) 0.61228(7) 0.65320(5) 0.0422(2) Uani 1 2 d . . .
As1 As 0.58145(6) 1.05247(4) 0.80576(3) 0.01293(18) Uani 1 2 d . . .
As2 As 1.08627(6) 0.56719(4) 0.80623(3) 0.01458(18) Uani 1 2 d . . .
P1 P 1.13013(18) 1.12070(13) 0.63836(11) 0.0229(4) Uani 1 2 d . . .
P2 P 1.63578(19) 0.62131(12) 0.63424(11) 0.0243(4) Uani 1 2 d . . .
F1 F 1.2318(5) 1.0457(4) 0.6652(4) 0.0601(19) Uani 1 2 d . . .
F2 F 1.0284(5) 1.1975(4) 0.6127(3) 0.0397(12) Uani 1 2 d . . .
F3 F 1.1901(11) 1.1846(6) 0.6775(6) 0.074(3) Uani 0.820(8) 2 d . . .
F4 F 1.0399(7) 1.0760(6) 0.7064(4) 0.058(3) Uani 0.820(8) 2 d . . .
F5 F 1.2128(6) 1.1665(6) 0.5657(4) 0.051(2) Uani 0.820(8) 2 d . . .
F6 F 1.0639(8) 1.0613(6) 0.5960(5) 0.057(2) Uani 0.820(8) 2 d . . .
F7 F 1.7268(7) 0.5395(5) 0.6303(6) 0.085(3) Uani 1 2 d . . .
F8 F 1.5477(6) 0.7071(4) 0.6359(4) 0.0591(18) Uani 1 2 d . . .
F9 F 1.5646(8) 0.5634(6) 0.7051(3) 0.079(3) Uani 1 2 d . . .
F10 F 1.7062(6) 0.6797(5) 0.5620(3) 0.0492(15) Uani 1 2 d . . .
F11 F 1.5438(5) 0.5859(4) 0.5899(3) 0.0431(13) Uani 1 2 d . . .
F12 F 1.7331(6) 0.6556(4) 0.6774(3) 0.0464(14) Uani 1 2 d . . .
O1 O 0.7754(5) 1.1913(4) 0.7742(3) 0.0270(11) Uani 1 2 d . . .
O2 O 0.7558(5) 1.2977(3) 0.6372(3) 0.0216(10) Uani 1 2 d . . .
O3 O 0.5904(5) 1.2069(4) 0.5824(3) 0.0277(11) Uani 1 2 d . . .
O4 O 0.6335(5) 1.0253(4) 0.5705(3) 0.0259(11) Uani 1 2 d . . .
O5 O 0.8294(5) 0.9218(4) 0.6459(3) 0.0236(10) Uani 1 2 d . . .
O6 O 0.6911(5) 0.8797(4) 0.7859(3) 0.0253(11) Uani 1 2 d . . .
O7 O 1.1868(5) 0.7508(3) 0.7884(3) 0.0246(11) Uani 1 2 d . . .
O8 O 1.2742(5) 0.8008(4) 0.6408(3) 0.0258(11) Uani 1 2 d . . .
O9 O 1.0916(6) 0.7280(5) 0.5889(3) 0.0424(16) Uani 1 2 d . . .
O10 O 1.1250(7) 0.5480(5) 0.5725(3) 0.0472(18) Uani 1 2 d . . .
O11 O 1.3212(7) 0.4280(4) 0.6351(3) 0.0408(16) Uani 1 2 d . . .
O12 O 1.2936(5) 0.4460(4) 0.7773(3) 0.0262(11) Uani 1 2 d . . .
C1 C 0.7113(6) 1.0619(5) 0.8654(4) 0.0185(13) Uani 1 2 d . . .
C2 C 0.7220(6) 1.0070(5) 0.9326(4) 0.0180(13) Uani 1 2 d . . .
C3 C 0.8153(6) 1.0152(5) 0.9740(4) 0.0200(13) Uani 1 2 d . . .
C4 C 0.8990(7) 1.0863(5) 0.9462(4) 0.0252(15) Uani 1 2 d . . .
C5 C 0.8893(7) 1.1449(5) 0.8786(4) 0.0235(14) Uani 1 2 d . . .
C6 C 0.7954(6) 1.1335(5) 0.8395(4) 0.0200(13) Uani 1 2 d . . .
C7 C 0.8539(7) 1.2678(5) 0.7443(4) 0.0232(14) Uani 1 2 d . . .
C8 C 0.7858(9) 1.3350(5) 0.6934(4) 0.0292(17) Uani 1 2 d . . .
C9 C 0.6537(9) 1.3456(6) 0.6033(5) 0.037(2) Uani 1 2 d . . .
C10 C 0.6162(9) 1.2997(6) 0.5495(5) 0.0345(19) Uani 1 2 d . . .
C11 C 0.5213(7) 1.1639(6) 0.5409(4) 0.0283(16) Uani 1 2 d . . .
C12 C 0.5132(7) 1.0657(6) 0.5763(4) 0.0295(16) Uani 1 2 d . . .
C13 C 0.6322(8) 0.9281(5) 0.5996(4) 0.0299(17) Uani 1 2 d . . .
C14 C 0.7620(9) 0.8939(6) 0.5956(4) 0.0314(17) Uani 1 2 d . . .
C15 C 0.8589(8) 0.8510(6) 0.7071(4) 0.0319(18) Uani 1 2 d . . .
C16 C 0.7511(8) 0.8100(6) 0.7567(4) 0.0292(16) Uani 1 2 d . . .
C17 C 0.5877(7) 0.8558(5) 0.8322(4) 0.0214(14) Uani 1 2 d . . .
C18 C 0.5442(8) 0.7672(5) 0.8585(4) 0.0297(16) Uani 1 2 d . . .
C19 C 0.4399(8) 0.7503(5) 0.9061(4) 0.0295(16) Uani 1 2 d . . .
C20 C 0.3781(7) 0.8217(5) 0.9303(4) 0.0273(16) Uani 1 2 d . . .
C21 C 0.4244(7) 0.9082(5) 0.9036(4) 0.0226(14) Uani 1 2 d . . .
C22 C 0.5255(6) 0.9273(5) 0.8544(4) 0.0202(13) Uani 1 2 d . . .
C23 C 0.4478(7) 1.1181(5) 0.8461(4) 0.0215(14) Uani 1 2 d . . .
C24 C 0.3380(7) 1.1273(5) 0.8150(4) 0.0243(14) Uani 1 2 d . . .
C25 C 0.2360(7) 1.1710(5) 0.8422(4) 0.0283(16) Uani 1 2 d . . .
C26 C 0.2457(7) 1.2062(5) 0.9001(4) 0.0296(17) Uani 1 2 d . . .
C27 C 0.3562(7) 1.1981(5) 0.9322(4) 0.0249(15) Uani 1 2 d . . .
C28 C 0.4546(7) 1.1528(4) 0.9054(4) 0.0193(13) Uani 1 2 d . . .
C29 C 1.0252(7) 0.6613(5) 0.8554(4) 0.0212(13) Uani 1 2 d . . .
C30 C 0.9241(7) 0.6499(5) 0.9042(4) 0.0212(14) Uani 1 2 d . . .
C31 C 0.8758(7) 0.7192(6) 0.9344(4) 0.0269(16) Uani 1 2 d . . .
C32 C 0.9366(8) 0.8026(5) 0.9151(4) 0.0293(17) Uani 1 2 d . . .
C33 C 1.0428(7) 0.8161(5) 0.8664(4) 0.0260(15) Uani 1 2 d . . .
C34 C 1.0852(7) 0.7452(5) 0.8367(4) 0.0212(13) Uani 1 2 d . . .
C35 C 1.2385(7) 0.8393(5) 0.7571(4) 0.0263(15) Uani 1 2 d . . .
C36 C 1.3270(8) 0.8326(6) 0.6950(5) 0.0309(17) Uani 1 2 d . . .
C37 C 1.1802(8) 0.8591(6) 0.6065(4) 0.036(2) Uani 1 2 d . . .
C38 C 1.1315(9) 0.8187(7) 0.5547(4) 0.042(2) Uani 1 2 d . . .
C39 C 1.0218(9) 0.6883(10) 0.5462(5) 0.057(3) Uani 1 2 d . . .
C40 C 1.0082(10) 0.5896(10) 0.5799(6) 0.061(4) Uani 1 2 d . . .
C41 C 1.1193(17) 0.4473(10) 0.5945(6) 0.076(5) Uani 1 2 d . . .
C42 C 1.2438(17) 0.4127(7) 0.5834(5) 0.066(4) Uani 1 2 d . . .
C43 C 1.3212(10) 0.3540(5) 0.6960(4) 0.037(2) Uani 1 2 d . . .
C44 C 1.3767(8) 0.3828(5) 0.7523(5) 0.0293(17) Uani 1 2 d . . .
C45 C 1.3089(7) 0.4609(5) 0.8427(4) 0.0213(14) Uani 1 2 d . . .
C46 C 1.4053(7) 0.4254(5) 0.8825(4) 0.0264(15) Uani 1 2 d . . .
C47 C 1.4080(7) 0.4412(5) 0.9502(4) 0.0260(15) Uani 1 2 d . . .
C48 C 1.3178(6) 0.4954(5) 0.9761(4) 0.0213(14) Uani 1 2 d . . .
C49 C 1.2250(6) 0.5310(5) 0.9337(4) 0.0185(13) Uani 1 2 d . . .
C50 C 1.2177(6) 0.5164(5) 0.8678(3) 0.0182(13) Uani 1 2 d . . .
C51 C 0.9566(6) 0.4797(5) 0.8456(4) 0.0191(13) Uani 1 2 d . . .
C52 C 0.9637(7) 0.4054(5) 0.9046(3) 0.0194(13) Uani 1 2 d . . .
C53 C 0.8673(7) 0.3456(5) 0.9304(4) 0.0233(14) Uani 1 2 d . . .
C54 C 0.7583(7) 0.3626(5) 0.8981(4) 0.0287(16) Uani 1 2 d . . .
C55 C 0.7472(7) 0.4369(5) 0.8395(4) 0.0248(15) Uani 1 2 d . . .
C56 C 0.8473(7) 0.4946(5) 0.8120(4) 0.0239(14) Uani 1 2 d . . .
H2 H 0.66382 0.96182 0.95136 0.0216 Uiso 1 2 calc R . .
H3 H 0.822 0.97522 1.01853 0.0240 Uiso 1 2 calc R . .
H4 H 0.96157 1.09453 0.97295 0.0303 Uiso 1 2 calc R . .
H5 H 0.94591 1.19134 0.86018 0.0281 Uiso 1 2 calc R . .
H7A H 0.92892 1.2491 0.72021 0.0278 Uiso 1 2 calc R . .
H7B H 0.87619 1.29393 0.78172 0.0278 Uiso 1 2 calc R . .
H8A H 0.71056 1.35295 0.71781 0.0351 Uiso 1 2 calc R . .
H8B H 0.83558 1.38872 0.67359 0.0351 Uiso 1 2 calc R . .
H9A H 0.67673 1.40788 0.57989 0.0444 Uiso 1 2 calc R . .
H9B H 0.58482 1.34689 0.63885 0.0444 Uiso 1 2 calc R . .
H10A H 0.54345 1.32979 0.5289 0.0414 Uiso 1 2 calc R . .
H10B H 0.6821 1.304 0.51128 0.0414 Uiso 1 2 calc R . .
H11A H 0.56228 1.17278 0.49299 0.0339 Uiso 1 2 calc R . .
H11B H 0.43915 1.19063 0.53743 0.0339 Uiso 1 2 calc R . .
H12A H 0.48286 1.05693 0.62619 0.0353 Uiso 1 2 calc R . .
H12B H 0.45624 1.03716 0.55376 0.0353 Uiso 1 2 calc R . .
H13A H 0.58328 0.89998 0.57236 0.0358 Uiso 1 2 calc R . .
H13B H 0.5962 0.91341 0.64875 0.0358 Uiso 1 2 calc R . .
H14A H 0.76262 0.82799 0.60601 0.0377 Uiso 1 2 calc R . .
H14B H 0.80153 0.91728 0.54774 0.0377 Uiso 1 2 calc R . .
H15A H 0.91338 0.87574 0.73358 0.0383 Uiso 1 2 calc R . .
H15B H 0.90409 0.80307 0.69034 0.0383 Uiso 1 2 calc R . .
H16A H 0.69434 0.78567 0.73128 0.0351 Uiso 1 2 calc R . .
H16B H 0.77847 0.76072 0.79473 0.0351 Uiso 1 2 calc R . .
H18 H 0.58566 0.71956 0.84386 0.0356 Uiso 1 2 calc R . .
H19 H 0.40999 0.69148 0.92245 0.0354 Uiso 1 2 calc R . .
H20 H 0.3086 0.8108 0.9631 0.0328 Uiso 1 2 calc R . .
H21 H 0.38526 0.95558 0.91962 0.0271 Uiso 1 2 calc R . .
H24 H 0.33176 1.10417 0.77566 0.0291 Uiso 1 2 calc R . .
H25 H 0.16203 1.17642 0.82139 0.0340 Uiso 1 2 calc R . .
H26 H 0.1781 1.23557 0.91797 0.0356 Uiso 1 2 calc R . .
H27 H 0.36327 1.22274 0.97063 0.0299 Uiso 1 2 calc R . .
H28 H 0.52745 1.1451 0.92748 0.0231 Uiso 1 2 calc R . .
H30 H 0.88588 0.59362 0.9179 0.0255 Uiso 1 2 calc R . .
H31 H 0.80514 0.7103 0.96643 0.0322 Uiso 1 2 calc R . .
H32 H 0.90621 0.84964 0.9347 0.0352 Uiso 1 2 calc R . .
H33 H 1.0839 0.87115 0.85433 0.0312 Uiso 1 2 calc R . .
H35A H 1.17359 0.88312 0.74151 0.0316 Uiso 1 2 calc R . .
H35B H 1.28082 0.85908 0.79182 0.0316 Uiso 1 2 calc R . .
H36A H 1.39402 0.79166 0.71227 0.0371 Uiso 1 2 calc R . .
H36B H 1.36208 0.89207 0.67324 0.0371 Uiso 1 2 calc R . .
H37A H 1.11427 0.8673 0.64186 0.0437 Uiso 1 2 calc R . .
H37B H 1.21433 0.91823 0.58248 0.0437 Uiso 1 2 calc R . .
H38A H 1.19493 0.8175 0.51617 0.0498 Uiso 1 2 calc R . .
H38B H 1.06256 0.85508 0.53463 0.0498 Uiso 1 2 calc R . .
H39A H 0.94101 0.71726 0.54227 0.0679 Uiso 1 2 calc R . .
H39B H 1.06384 0.6974 0.49855 0.0679 Uiso 1 2 calc R . .
H40A H 0.9491 0.56393 0.55673 0.0730 Uiso 1 2 calc R . .
H40B H 0.97881 0.57967 0.63004 0.0730 Uiso 1 2 calc R . .
H41A H 1.06497 0.42581 0.56602 0.0912 Uiso 1 2 calc R . .
H41B H 1.08795 0.42683 0.64432 0.0912 Uiso 1 2 calc R . .
H42A H 1.27939 0.44234 0.53573 0.0786 Uiso 1 2 calc R . .
H42B H 1.2409 0.34796 0.58715 0.0786 Uiso 1 2 calc R . .
H43A H 1.23727 0.33414 0.71259 0.0439 Uiso 1 2 calc R . .
H43B H 1.36819 0.30345 0.6843 0.0439 Uiso 1 2 calc R . .
H44A H 1.45534 0.41144 0.73352 0.0351 Uiso 1 2 calc R . .
H44B H 1.39083 0.3304 0.79141 0.0351 Uiso 1 2 calc R . .
H46 H 1.46769 0.39143 0.86468 0.0317 Uiso 1 2 calc R . .
H47 H 1.47065 0.41527 0.97818 0.0312 Uiso 1 2 calc R . .
H48 H 1.32029 0.50716 1.02052 0.0256 Uiso 1 2 calc R . .
H49 H 1.16406 0.5667 0.95082 0.0221 Uiso 1 2 calc R . .
H52 H 1.03582 0.39576 0.92743 0.0233 Uiso 1 2 calc R . .
H53 H 0.87548 0.29512 0.96852 0.0279 Uiso 1 2 calc R . .
H54 H 0.69177 0.32411 0.91564 0.0344 Uiso 1 2 calc R . .
H55 H 0.67317 0.44798 0.81863 0.0298 Uiso 1 2 calc R . .
H56 H 0.8413 0.54251 0.77165 0.0287 Uiso 1 2 calc R . .
F4A F 1.090(3) 1.122(3) 0.7245(18) 0.058(3) Uiso 0.180(8) 2 d . . .
F3A F 1.237(6) 1.190(3) 0.636(3) 0.074(3) Uiso 0.180(8) 2 d . . .
F6A F 1.050(4) 1.032(3) 0.653(3) 0.057(2) Uiso 0.180(8) 2 d . . .
F5A F 1.197(3) 1.100(3) 0.5735(18) 0.051(2) Uiso 0.180(8) 2 d . . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rb1 As1 3.5323(14) yes . .
Rb1 F2 2.911(6) yes . .
Rb1 F4 2.969(7) yes . .
Rb1 F6 3.136(8) yes . .
Rb1 O1 3.004(6) yes . .
Rb1 O2 2.903(5) yes . .
Rb1 O3 2.898(5) yes . .
Rb1 O4 2.943(6) yes . .
Rb1 O5 2.815(6) yes . .
Rb1 F6A 2.96(4) yes . .
Rb2 As2 3.5040(14) yes . .
Rb2 F8 3.087(7) yes . .
Rb2 F9 3.182(9) yes . .
Rb2 F11 2.897(6) yes . .
Rb2 O8 2.820(6) yes . .
Rb2 O9 2.968(6) yes . .
Rb2 O10 2.911(8) yes . .
Rb2 O11 2.914(7) yes . .
Rb2 O12 3.016(5) yes . .
As1 C1 1.952(7) yes . .
As1 C22 1.985(7) yes . .
As1 C23 1.946(7) yes . .
As2 C29 1.977(8) yes . .
As2 C50 1.969(7) yes . .
As2 C51 1.938(7) yes . .
P1 F1 1.587(6) yes . .
P1 F2 1.599(6) yes . .
P1 F3 1.577(12) yes . .
P1 F4 1.583(7) yes . .
P1 F5 1.606(7) yes . .
P1 F6 1.604(11) yes . .
P1 F4A 1.69(4) yes . .
P1 F3A 1.59(6) yes . .
P1 F6A 1.58(4) yes . .
P1 F5A 1.49(4) yes . .
P2 F7 1.573(7) yes . .
P2 F8 1.595(7) yes . .
P2 F9 1.579(7) yes . .
P2 F10 1.596(6) yes . .
P2 F11 1.581(7) yes . .
P2 F12 1.598(7) yes . .
O1 C6 1.381(8) yes . .
O1 C7 1.433(9) yes . .
O2 C8 1.425(11) yes . .
O2 C9 1.430(11) yes . .
O3 C10 1.418(10) yes . .
O3 C11 1.445(11) yes . .
O4 C12 1.432(10) yes . .
O4 C13 1.441(9) yes . .
O5 C14 1.437(11) yes . .
O5 C15 1.442(9) yes . .
O6 C16 1.434(10) yes . .
O6 C17 1.367(8) yes . .
O7 C34 1.367(9) yes . .
O7 C35 1.438(9) yes . .
O8 C36 1.445(12) yes . .
O8 C37 1.430(10) yes . .
O9 C38 1.432(12) yes . .
O9 C39 1.436(15) yes . .
O10 C40 1.410(14) yes . .
O10 C41 1.483(16) yes . .
O11 C42 1.445(16) yes . .
O11 C43 1.411(9) yes . .
O12 C44 1.436(10) yes . .
O12 C45 1.378(10) yes . .
C1 C2 1.373(9) yes . .
C1 C6 1.408(9) yes . .
C2 C3 1.390(10) yes . .
C3 C4 1.403(10) yes . .
C4 C5 1.399(10) yes . .
C5 C6 1.378(11) yes . .
C7 C8 1.466(10) yes . .
C9 C10 1.498(15) yes . .
C11 C12 1.478(12) yes . .
C13 C14 1.489(13) yes . .
C15 C16 1.488(11) yes . .
C17 C18 1.395(10) yes . .
C17 C22 1.398(11) yes . .
C18 C19 1.378(11) yes . .
C19 C20 1.412(12) yes . .
C20 C21 1.378(10) yes . .
C21 C22 1.371(9) yes . .
C23 C24 1.383(11) yes . .
C23 C28 1.397(11) yes . .
C24 C25 1.400(11) yes . .
C25 C26 1.381(13) yes . .
C26 C27 1.400(12) yes . .
C27 C28 1.382(11) yes . .
C29 C30 1.363(10) yes . .
C29 C34 1.403(10) yes . .
C30 C31 1.396(12) yes . .
C31 C32 1.399(11) yes . .
C32 C33 1.403(11) yes . .
C33 C34 1.392(12) yes . .
C35 C36 1.489(12) yes . .
C37 C38 1.460(15) yes . .
C39 C40 1.482(19) yes . .
C41 C42 1.45(2) yes . .
C43 C44 1.471(14) yes . .
C45 C46 1.379(11) yes . .
C45 C50 1.409(10) yes . .
C46 C47 1.403(13) yes . .
C47 C48 1.396(11) yes . .
C48 C49 1.377(10) yes . .
C49 C50 1.368(10) yes . .
C51 C52 1.396(8) yes . .
C51 C56 1.400(11) yes . .
C52 C53 1.383(10) yes . .
C53 C54 1.385(11) yes . .
C54 C55 1.396(10) yes . .
C55 C56 1.400(10) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C35 H35A 0.970 no . .
C35 H35B 0.970 no . .
C36 H36A 0.970 no . .
C36 H36B 0.970 no . .
C37 H37A 0.970 no . .
C37 H37B 0.970 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 no . .
C44 H44A 0.970 no . .
C44 H44B 0.970 no . .
C46 H46 0.930 no . .
C47 H47 0.930 no . .
C48 H48 0.930 no . .
C49 H49 0.930 no . .
C52 H52 0.930 no . .
C53 H53 0.930 no . .
C54 H54 0.930 no . .
C55 H55 0.930 no . .
C56 H56 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Rb1 F2 135.05(12) yes . . .
As1 Rb1 F4 104.65(14) yes . . .
As1 Rb1 F6 141.56(16) yes . . .
As1 Rb1 O1 52.95(10) yes . . .
As1 Rb1 O2 91.06(10) yes . . .
As1 Rb1 O3 85.10(10) yes . . .
As1 Rb1 O4 92.11(10) yes . . .
As1 Rb1 O5 94.50(10) yes . . .
As1 Rb1 F6A 121.7(8) yes . . .
F2 Rb1 F4 44.98(18) yes . . .
F2 Rb1 F6 42.3(2) yes . . .
F2 Rb1 O1 83.69(16) yes . . .
F2 Rb1 O2 69.92(15) yes . . .
F2 Rb1 O3 113.55(15) yes . . .
F2 Rb1 O4 132.76(15) yes . . .
F2 Rb1 O5 109.01(16) yes . . .
F2 Rb1 F6A 49.2(7) yes . . .
F4 Rb1 F6 42.3(2) yes . . .
F4 Rb1 O1 74.7(2) yes . . .
F4 Rb1 O2 100.9(2) yes . . .
F4 Rb1 O3 156.4(2) yes . . .
F4 Rb1 O4 140.4(2) yes . . .
F4 Rb1 O5 82.5(2) yes . . .
F6 Rb1 O1 114.3(2) yes . . .
F6 Rb1 O2 111.18(18) yes . . .
F6 Rb1 O3 133.2(2) yes . . .
F6 Rb1 O4 105.3(2) yes . . .
F6 Rb1 O5 66.89(19) yes . . .
O1 Rb1 O2 55.84(14) yes . . .
O1 Rb1 O3 95.61(16) yes . . .
O1 Rb1 O4 140.00(15) yes . . .
O1 Rb1 O5 131.57(15) yes . . .
O1 Rb1 F6A 101.5(10) yes . . .
O2 Rb1 O3 56.92(17) yes . . .
O2 Rb1 O4 114.64(15) yes . . .
O2 Rb1 O5 172.59(15) yes . . .
O2 Rb1 F6A 117.9(8) yes . . .
O3 Rb1 O4 58.40(17) yes . . .
O3 Rb1 O5 118.65(17) yes . . .
O3 Rb1 F6A 153.2(8) yes . . .
O4 Rb1 O5 60.32(15) yes . . .
O4 Rb1 F6A 114.8(10) yes . . .
O5 Rb1 F6A 62.9(8) yes . . .
As2 Rb2 F8 126.17(16) yes . . .
As2 Rb2 F9 107.03(12) yes . . .
As2 Rb2 F11 147.64(11) yes . . .
As2 Rb2 O8 90.88(11) yes . . .
As2 Rb2 O9 82.96(11) yes . . .
As2 Rb2 O10 91.42(13) yes . . .
As2 Rb2 O11 97.94(12) yes . . .
As2 Rb2 O12 53.38(11) yes . . .
F8 Rb2 F9 42.38(18) yes . . .
F8 Rb2 F11 44.1(2) yes . . .
F8 Rb2 O8 66.72(17) yes . . .
F8 Rb2 O9 115.74(18) yes . . .
F8 Rb2 O10 142.0(2) yes . . .
F8 Rb2 O11 112.8(2) yes . . .
F8 Rb2 O12 109.06(17) yes . . .
F9 Rb2 F11 42.43(17) yes . . .
F9 Rb2 O8 103.4(2) yes . . .
F9 Rb2 O9 157.8(2) yes . . .
F9 Rb2 O10 139.1(2) yes . . .
F9 Rb2 O11 81.1(2) yes . . .
F9 Rb2 O12 68.36(16) yes . . .
F11 Rb2 O8 105.13(17) yes . . .
F11 Rb2 O9 129.32(15) yes . . .
F11 Rb2 O10 107.3(2) yes . . .
F11 Rb2 O11 70.9(2) yes . . .
F11 Rb2 O12 97.23(15) yes . . .
O8 Rb2 O9 55.9(2) yes . . .
O8 Rb2 O10 112.73(19) yes . . .
O8 Rb2 O11 168.54(16) yes . . .
O8 Rb2 O12 134.29(17) yes . . .
O9 Rb2 O10 57.8(2) yes . . .
O9 Rb2 O11 117.8(2) yes . . .
O9 Rb2 O12 130.62(16) yes . . .
O10 Rb2 O11 60.0(2) yes . . .
O10 Rb2 O12 97.31(18) yes . . .
O11 Rb2 O12 57.15(16) yes . . .
Rb1 As1 C1 90.82(19) yes . . .
Rb1 As1 C22 123.5(2) yes . . .
Rb1 As1 C23 135.03(19) yes . . .
C1 As1 C22 99.1(3) yes . . .
C1 As1 C23 100.4(3) yes . . .
C22 As1 C23 97.7(3) yes . . .
Rb2 As2 C29 123.13(19) yes . . .
Rb2 As2 C50 91.69(18) yes . . .
Rb2 As2 C51 135.3(2) yes . . .
C29 As2 C50 97.4(3) yes . . .
C29 As2 C51 97.7(3) yes . . .
C50 As2 C51 101.0(3) yes . . .
F1 P1 F2 178.7(4) yes . . .
F1 P1 F3 88.8(5) yes . . .
F1 P1 F4 89.7(4) yes . . .
F1 P1 F5 93.4(4) yes . . .
F1 P1 F6 94.9(4) yes . . .
F1 P1 F4A 88.6(13) yes . . .
F1 P1 F3A 84.0(18) yes . . .
F1 P1 F6A 80.5(14) yes . . .
F1 P1 F5A 73.4(14) yes . . .
F2 P1 F3 90.0(5) yes . . .
F2 P1 F4 90.0(4) yes . . .
F2 P1 F5 86.9(3) yes . . .
F2 P1 F6 86.4(4) yes . . .
F2 P1 F4A 90.4(13) yes . . .
F2 P1 F3A 95.2(18) yes . . .
F2 P1 F6A 100.3(14) yes . . .
F2 P1 F5A 107.6(14) yes . . .
F3 P1 F4 93.1(5) yes . . .
F3 P1 F5 90.1(5) yes . . .
F3 P1 F6 176.3(5) yes . . .
F4 P1 F5 175.6(4) yes . . .
F4 P1 F6 87.6(5) yes . . .
F5 P1 F6 89.0(5) yes . . .
F4A P1 F3A 88(2) yes . . .
F4A P1 F6A 88(2) yes . . .
F4A P1 F5A 161.8(18) yes . . .
F3A P1 F6A 164(2) yes . . .
F3A P1 F5A 88(3) yes . . .
F6A P1 F5A 91(2) yes . . .
F7 P2 F8 177.5(4) yes . . .
F7 P2 F9 91.1(4) yes . . .
F7 P2 F10 89.1(4) yes . . .
F7 P2 F11 90.5(4) yes . . .
F7 P2 F12 87.6(4) yes . . .
F8 P2 F9 91.2(4) yes . . .
F8 P2 F10 88.6(3) yes . . .
F8 P2 F11 90.3(4) yes . . .
F8 P2 F12 91.5(4) yes . . .
F9 P2 F10 179.2(4) yes . . .
F9 P2 F11 89.0(4) yes . . .
F9 P2 F12 92.2(4) yes . . .
F10 P2 F11 90.2(3) yes . . .
F10 P2 F12 88.6(3) yes . . .
F11 P2 F12 177.8(3) yes . . .
Rb1 F2 P1 105.0(2) yes . . .
Rb1 F4 P1 103.0(3) yes . . .
Rb1 F6 P1 95.9(4) yes . . .
Rb2 F8 P2 98.4(3) yes . . .
Rb2 F9 P2 95.1(3) yes . . .
Rb2 F11 P2 106.6(3) yes . . .
Rb1 O1 C6 115.4(4) yes . . .
Rb1 O1 C7 100.2(4) yes . . .
C6 O1 C7 119.9(6) yes . . .
Rb1 O2 C8 118.8(4) yes . . .
Rb1 O2 C9 121.2(5) yes . . .
C8 O2 C9 110.9(6) yes . . .
Rb1 O3 C10 114.5(5) yes . . .
Rb1 O3 C11 117.4(4) yes . . .
C10 O3 C11 113.7(6) yes . . .
Rb1 O4 C12 107.9(5) yes . . .
Rb1 O4 C13 108.3(5) yes . . .
C12 O4 C13 112.3(6) yes . . .
Rb1 O5 C14 115.7(4) yes . . .
Rb1 O5 C15 122.2(5) yes . . .
C14 O5 C15 115.7(6) yes . . .
C16 O6 C17 117.0(6) yes . . .
C34 O7 C35 117.6(6) yes . . .
Rb2 O8 C36 115.5(4) yes . . .
Rb2 O8 C37 125.3(5) yes . . .
C36 O8 C37 114.5(7) yes . . .
Rb2 O9 C38 111.4(5) yes . . .
Rb2 O9 C39 114.8(7) yes . . .
C38 O9 C39 114.1(7) yes . . .
Rb2 O10 C40 110.4(7) yes . . .
Rb2 O10 C41 110.3(7) yes . . .
C40 O10 C41 112.4(10) yes . . .
Rb2 O11 C42 112.7(6) yes . . .
Rb2 O11 C43 119.2(5) yes . . .
C42 O11 C43 112.4(7) yes . . .
Rb2 O12 C44 104.5(4) yes . . .
Rb2 O12 C45 116.1(4) yes . . .
C44 O12 C45 117.7(6) yes . . .
As1 C1 C2 124.7(5) yes . . .
As1 C1 C6 117.6(5) yes . . .
C2 C1 C6 117.6(7) yes . . .
C1 C2 C3 123.5(6) yes . . .
C2 C3 C4 117.4(6) yes . . .
C3 C4 C5 120.7(7) yes . . .
C4 C5 C6 119.6(7) yes . . .
O1 C6 C1 115.7(6) yes . . .
O1 C6 C5 123.2(6) yes . . .
C1 C6 C5 121.1(6) yes . . .
O1 C7 C8 107.8(6) yes . . .
O2 C8 C7 110.3(6) yes . . .
O2 C9 C10 109.8(8) yes . . .
O3 C10 C9 110.0(7) yes . . .
O3 C11 C12 108.6(6) yes . . .
O4 C12 C11 108.7(6) yes . . .
O4 C13 C14 108.0(6) yes . . .
O5 C14 C13 110.4(7) yes . . .
O5 C15 C16 115.3(7) yes . . .
O6 C16 C15 108.0(7) yes . . .
O6 C17 C18 124.8(7) yes . . .
O6 C17 C22 115.3(6) yes . . .
C18 C17 C22 119.9(7) yes . . .
C17 C18 C19 120.0(8) yes . . .
C18 C19 C20 120.5(7) yes . . .
C19 C20 C21 117.7(7) yes . . .
C20 C21 C22 123.0(7) yes . . .
As1 C22 C17 117.2(5) yes . . .
As1 C22 C21 123.8(6) yes . . .
C17 C22 C21 118.8(7) yes . . .
As1 C23 C24 116.9(6) yes . . .
As1 C23 C28 124.4(6) yes . . .
C24 C23 C28 118.7(7) yes . . .
C23 C24 C25 120.5(8) yes . . .
C24 C25 C26 119.7(8) yes . . .
C25 C26 C27 120.8(7) yes . . .
C26 C27 C28 118.5(8) yes . . .
C23 C28 C27 121.8(7) yes . . .
As2 C29 C30 123.1(6) yes . . .
As2 C29 C34 118.3(5) yes . . .
C30 C29 C34 118.5(7) yes . . .
C29 C30 C31 122.7(7) yes . . .
C30 C31 C32 118.1(7) yes . . .
C31 C32 C33 120.9(8) yes . . .
C32 C33 C34 118.5(7) yes . . .
O7 C34 C29 115.1(7) yes . . .
O7 C34 C33 123.7(6) yes . . .
C29 C34 C33 121.3(6) yes . . .
O7 C35 C36 107.9(7) yes . . .
O8 C36 C35 114.7(7) yes . . .
O8 C37 C38 109.5(8) yes . . .
O9 C38 C37 109.8(7) yes . . .
O9 C39 C40 109.3(8) yes . . .
O10 C40 C39 107.6(9) yes . . .
O10 C41 C42 107.3(12) yes . . .
O11 C42 C41 111.6(10) yes . . .
O11 C43 C44 108.9(7) yes . . .
O12 C44 C43 108.5(7) yes . . .
O12 C45 C46 124.0(7) yes . . .
O12 C45 C50 115.3(6) yes . . .
C46 C45 C50 120.7(8) yes . . .
C45 C46 C47 119.0(7) yes . . .
C46 C47 C48 120.9(7) yes . . .
C47 C48 C49 117.8(7) yes . . .
C48 C49 C50 123.4(7) yes . . .
As2 C50 C45 117.9(5) yes . . .
As2 C50 C49 124.0(5) yes . . .
C45 C50 C49 118.1(6) yes . . .
As2 C51 C52 125.1(6) yes . . .
As2 C51 C56 116.2(5) yes . . .
C52 C51 C56 118.7(6) yes . . .
C51 C52 C53 122.3(7) yes . . .
C52 C53 C54 118.5(6) yes . . .
C53 C54 C55 120.8(7) yes . . .
C54 C55 C56 120.1(7) yes . . .
C51 C56 C55 119.5(6) yes . . .
Rb1 F6A P1 103.3(17) yes . . .
C1 C2 H2 118.250 no . . .
C3 C2 H2 118.233 no . . .
C2 C3 H3 121.298 no . . .
C4 C3 H3 121.283 no . . .
C3 C4 H4 119.650 no . . .
C5 C4 H4 119.662 no . . .
C4 C5 H5 120.215 no . . .
C6 C5 H5 120.225 no . . .
O1 C7 H7A 110.155 no . . .
O1 C7 H7B 110.162 no . . .
C8 C7 H7A 110.148 no . . .
C8 C7 H7B 110.155 no . . .
H7A C7 H7B 108.456 no . . .
O2 C8 H8A 109.583 no . . .
O2 C8 H8B 109.587 no . . .
C7 C8 H8A 109.594 no . . .
C7 C8 H8B 109.599 no . . .
H8A C8 H8B 108.118 no . . .
O2 C9 H9A 109.700 no . . .
O2 C9 H9B 109.705 no . . .
C10 C9 H9A 109.699 no . . .
C10 C9 H9B 109.692 no . . .
H9A C9 H9B 108.205 no . . .
O3 C10 H10A 109.669 no . . .
O3 C10 H10B 109.660 no . . .
C9 C10 H10A 109.656 no . . .
C9 C10 H10B 109.662 no . . .
H10A C10 H10B 108.165 no . . .
O3 C11 H11A 109.968 no . . .
O3 C11 H11B 109.973 no . . .
C12 C11 H11A 109.972 no . . .
C12 C11 H11B 109.965 no . . .
H11A C11 H11B 108.353 no . . .
O4 C12 H12A 109.947 no . . .
O4 C12 H12B 109.940 no . . .
C11 C12 H12A 109.952 no . . .
C11 C12 H12B 109.949 no . . .
H12A C12 H12B 108.341 no . . .
O4 C13 H13A 110.096 no . . .
O4 C13 H13B 110.110 no . . .
C14 C13 H13A 110.096 no . . .
C14 C13 H13B 110.103 no . . .
H13A C13 H13B 108.423 no . . .
O5 C14 H14A 109.570 no . . .
O5 C14 H14B 109.565 no . . .
C13 C14 H14A 109.569 no . . .
C13 C14 H14B 109.563 no . . .
H14A C14 H14B 108.104 no . . .
O5 C15 H15A 108.444 no . . .
O5 C15 H15B 108.454 no . . .
C16 C15 H15A 108.441 no . . .
C16 C15 H15B 108.447 no . . .
H15A C15 H15B 107.484 no . . .
O6 C16 H16A 110.094 no . . .
O6 C16 H16B 110.095 no . . .
C15 C16 H16A 110.090 no . . .
C15 C16 H16B 110.095 no . . .
H16A C16 H16B 108.419 no . . .
C17 C18 H18 119.989 no . . .
C19 C18 H18 119.971 no . . .
C18 C19 H19 119.728 no . . .
C20 C19 H19 119.739 no . . .
C19 C20 H20 121.140 no . . .
C21 C20 H20 121.140 no . . .
C20 C21 H21 118.528 no . . .
C22 C21 H21 118.519 no . . .
C23 C24 H24 119.754 no . . .
C25 C24 H24 119.752 no . . .
C24 C25 H25 120.144 no . . .
C26 C25 H25 120.166 no . . .
C25 C26 H26 119.619 no . . .
C27 C26 H26 119.614 no . . .
C26 C27 H27 120.774 no . . .
C28 C27 H27 120.767 no . . .
C23 C28 H28 119.077 no . . .
C27 C28 H28 119.084 no . . .
C29 C30 H30 118.677 no . . .
C31 C30 H30 118.668 no . . .
C30 C31 H31 120.967 no . . .
C32 C31 H31 120.958 no . . .
C31 C32 H32 119.561 no . . .
C33 C32 H32 119.553 no . . .
C32 C33 H33 120.732 no . . .
C34 C33 H33 120.723 no . . .
O7 C35 H35A 110.122 no . . .
O7 C35 H35B 110.109 no . . .
C36 C35 H35A 110.122 no . . .
C36 C35 H35B 110.116 no . . .
H35A C35 H35B 108.427 no . . .
O8 C36 H36A 108.588 no . . .
O8 C36 H36B 108.591 no . . .
C35 C36 H36A 108.588 no . . .
C35 C36 H36B 108.584 no . . .
H36A C36 H36B 107.559 no . . .
O8 C37 H37A 109.778 no . . .
O8 C37 H37B 109.776 no . . .
C38 C37 H37A 109.775 no . . .
C38 C37 H37B 109.765 no . . .
H37A C37 H37B 108.251 no . . .
O9 C38 H38A 109.708 no . . .
O9 C38 H38B 109.704 no . . .
C37 C38 H38A 109.705 no . . .
C37 C38 H38B 109.693 no . . .
H38A C38 H38B 108.203 no . . .
O9 C39 H39A 109.829 no . . .
O9 C39 H39B 109.831 no . . .
C40 C39 H39A 109.824 no . . .
C40 C39 H39B 109.821 no . . .
H39A C39 H39B 108.269 no . . .
O10 C40 H40A 110.194 no . . .
O10 C40 H40B 110.187 no . . .
C39 C40 H40A 110.197 no . . .
C39 C40 H40B 110.189 no . . .
H40A C40 H40B 108.472 no . . .
O10 C41 H41A 110.251 no . . .
O10 C41 H41B 110.255 no . . .
C42 C41 H41A 110.258 no . . .
C42 C41 H41B 110.250 no . . .
H41A C41 H41B 108.520 no . . .
O11 C42 H42A 109.307 no . . .
O11 C42 H42B 109.301 no . . .
C41 C42 H42A 109.296 no . . .
C41 C42 H42B 109.289 no . . .
H42A C42 H42B 107.945 no . . .
O11 C43 H43A 109.914 no . . .
O11 C43 H43B 109.924 no . . .
C44 C43 H43A 109.909 no . . .
C44 C43 H43B 109.904 no . . .
H43A C43 H43B 108.322 no . . .
O12 C44 H44A 110.002 no . . .
O12 C44 H44B 110.002 no . . .
C43 C44 H44A 109.997 no . . .
C43 C44 H44B 110.001 no . . .
H44A C44 H44B 108.364 no . . .
C45 C46 H46 120.485 no . . .
C47 C46 H46 120.473 no . . .
C46 C47 H47 119.545 no . . .
C48 C47 H47 119.529 no . . .
C47 C48 H48 121.120 no . . .
C49 C48 H48 121.111 no . . .
C48 C49 H49 118.319 no . . .
C50 C49 H49 118.328 no . . .
C51 C52 H52 118.856 no . . .
C53 C52 H52 118.853 no . . .
C52 C53 H53 120.744 no . . .
C54 C53 H53 120.741 no . . .
C53 C54 H54 119.604 no . . .
C55 C54 H54 119.596 no . . .
C54 C55 H55 119.954 no . . .
C56 C55 H55 119.957 no . . .
C51 C56 H56 120.226 no . . .
C55 C56 H56 120.227 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
As1 Rb1 F2 P1 87.2(3) no . . . .
F2 Rb1 As1 C1 -23.18(15) no . . . .
F2 Rb1 As1 C22 -124.64(15) no . . . .
F2 Rb1 As1 C23 82.53(16) no . . . .
As1 Rb1 F4 P1 -167.6(4) no . . . .
F4 Rb1 As1 C1 16.2(2) no . . . .
F4 Rb1 As1 C22 -85.3(2) no . . . .
F4 Rb1 As1 C23 121.9(2) no . . . .
As1 Rb1 F6 P1 -73.2(4) no . . . .
F6 Rb1 As1 C1 41.9(3) no . . . .
F6 Rb1 As1 C22 -59.6(3) no . . . .
F6 Rb1 As1 C23 147.6(3) no . . . .
As1 Rb1 O1 C6 61.9(3) no . . . .
As1 Rb1 O1 C7 -167.9(3) no . . . .
O1 Rb1 As1 C1 -41.17(13) no . . . .
O1 Rb1 As1 C22 -142.62(13) no . . . .
O1 Rb1 As1 C23 64.55(13) no . . . .
As1 Rb1 O2 C8 61.1(3) no . . . .
As1 Rb1 O2 C9 -82.9(3) no . . . .
O2 Rb1 As1 C1 -85.31(11) no . . . .
O2 Rb1 As1 C22 173.23(11) no . . . .
O2 Rb1 As1 C23 20.40(12) no . . . .
As1 Rb1 O3 C10 124.1(3) no . . . .
As1 Rb1 O3 C11 -98.7(3) no . . . .
O3 Rb1 As1 C1 -141.99(13) no . . . .
O3 Rb1 As1 C22 116.56(13) no . . . .
O3 Rb1 As1 C23 -36.27(14) no . . . .
As1 Rb1 O4 C12 52.3(2) no . . . .
As1 Rb1 O4 C13 -69.5(3) no . . . .
O4 Rb1 As1 C1 159.98(10) no . . . .
O4 Rb1 As1 C22 58.52(11) no . . . .
O4 Rb1 As1 C23 -94.31(11) no . . . .
As1 Rb1 O5 C14 100.1(3) no . . . .
As1 Rb1 O5 C15 -50.5(3) no . . . .
O5 Rb1 As1 C1 99.59(12) no . . . .
O5 Rb1 As1 C22 -1.86(12) no . . . .
O5 Rb1 As1 C23 -154.69(12) no . . . .
As1 Rb1 F6A P1 -114.9(17) no . . . .
F6A Rb1 As1 C1 38.9(10) no . . . .
F6A Rb1 As1 C22 -62.6(10) no . . . .
F6A Rb1 As1 C23 144.6(10) no . . . .
F2 Rb1 F4 P1 -27.0(3) no . . . .
F4 Rb1 F2 P1 26.9(3) no . . . .
F2 Rb1 F6 P1 34.6(2) no . . . .
F6 Rb1 F2 P1 -36.0(3) no . . . .
F2 Rb1 O1 C6 -105.4(3) no . . . .
F2 Rb1 O1 C7 24.8(2) no . . . .
O1 Rb1 F2 P1 101.5(3) no . . . .
F2 Rb1 O2 C8 -77.2(3) no . . . .
F2 Rb1 O2 C9 138.8(3) no . . . .
O2 Rb1 F2 P1 157.4(3) no . . . .
F2 Rb1 O3 C10 -13.5(4) no . . . .
F2 Rb1 O3 C11 123.8(3) no . . . .
O3 Rb1 F2 P1 -165.1(2) no . . . .
F2 Rb1 O4 C12 -124.7(2) no . . . .
F2 Rb1 O4 C13 113.6(3) no . . . .
O4 Rb1 F2 P1 -97.1(3) no . . . .
F2 Rb1 O5 C14 -118.8(3) no . . . .
F2 Rb1 O5 C15 90.6(3) no . . . .
O5 Rb1 F2 P1 -30.4(3) no . . . .
F2 Rb1 F6A P1 9.6(12) no . . . .
F6A Rb1 F2 P1 -9.6(13) no . . . .
F4 Rb1 F6 P1 -34.6(3) no . . . .
F6 Rb1 F4 P1 36.0(3) no . . . .
F4 Rb1 O1 C6 -60.5(3) no . . . .
F4 Rb1 O1 C7 69.7(3) no . . . .
O1 Rb1 F4 P1 -123.4(5) no . . . .
F4 Rb1 O2 C8 -44.0(3) no . . . .
F4 Rb1 O2 C9 172.0(3) no . . . .
O2 Rb1 F4 P1 -73.6(4) no . . . .
F4 Rb1 O3 C10 8.1(7) no . . . .
F4 Rb1 O3 C11 145.3(4) no . . . .
O3 Rb1 F4 P1 -55.4(8) no . . . .
F4 Rb1 O4 C12 168.5(2) no . . . .
F4 Rb1 O4 C13 46.7(4) no . . . .
O4 Rb1 F4 P1 80.3(5) no . . . .
F4 Rb1 O5 C14 -155.6(3) no . . . .
F4 Rb1 O5 C15 53.7(3) no . . . .
O5 Rb1 F4 P1 99.7(4) no . . . .
F4 Rb1 F6A P1 -59.1(19) no . . . .
F6A Rb1 F4 P1 59.0(16) no . . . .
F6 Rb1 O1 C6 -75.5(3) no . . . .
F6 Rb1 O1 C7 54.7(3) no . . . .
O1 Rb1 F6 P1 -12.8(4) no . . . .
F6 Rb1 O2 C8 -86.8(3) no . . . .
F6 Rb1 O2 C9 129.2(3) no . . . .
O2 Rb1 F6 P1 48.1(4) no . . . .
F6 Rb1 O3 C10 -59.2(5) no . . . .
F6 Rb1 O3 C11 78.0(4) no . . . .
O3 Rb1 F6 P1 112.1(4) no . . . .
F6 Rb1 O4 C12 -162.3(3) no . . . .
F6 Rb1 O4 C13 75.9(3) no . . . .
O4 Rb1 F6 P1 172.8(3) no . . . .
F6 Rb1 O5 C14 -114.7(3) no . . . .
F6 Rb1 O5 C15 94.6(4) no . . . .
O5 Rb1 F6 P1 -139.6(4) no . . . .
O1 Rb1 O2 C8 18.9(3) no . . . .
O1 Rb1 O2 C9 -125.1(3) no . . . .
O2 Rb1 O1 C6 -175.4(4) no . . . .
O2 Rb1 O1 C7 -45.2(2) no . . . .
O1 Rb1 O3 C10 72.1(3) no . . . .
O1 Rb1 O3 C11 -150.7(3) no . . . .
O3 Rb1 O1 C6 141.4(3) no . . . .
O3 Rb1 O1 C7 -88.4(3) no . . . .
O1 Rb1 O4 C12 25.7(4) no . . . .
O1 Rb1 O4 C13 -96.1(3) no . . . .
O4 Rb1 O1 C6 96.0(3) no . . . .
O4 Rb1 O1 C7 -133.8(2) no . . . .
O1 Rb1 O5 C14 142.6(2) no . . . .
O1 Rb1 O5 C15 -8.1(4) no . . . .
O5 Rb1 O1 C6 4.4(4) no . . . .
O5 Rb1 O1 C7 134.6(2) no . . . .
O1 Rb1 F6A P1 -62(2) no . . . .
F6A Rb1 O1 C6 -59.3(8) no . . . .
F6A Rb1 O1 C7 70.9(7) no . . . .
O2 Rb1 O3 C10 29.6(3) no . . . .
O2 Rb1 O3 C11 166.8(4) no . . . .
O3 Rb1 O2 C8 144.6(4) no . . . .
O3 Rb1 O2 C9 0.6(3) no . . . .
O2 Rb1 O4 C12 -39.8(3) no . . . .
O2 Rb1 O4 C13 -161.6(2) no . . . .
O4 Rb1 O2 C8 153.9(3) no . . . .
O4 Rb1 O2 C9 9.9(3) no . . . .
O2 Rb1 F6A P1 -4(3) no . . . .
F6A Rb1 O2 C8 -66.1(11) no . . . .
F6A Rb1 O2 C9 149.9(11) no . . . .
O3 Rb1 O4 C12 -30.6(2) no . . . .
O3 Rb1 O4 C13 -152.4(3) no . . . .
O4 Rb1 O3 C10 -140.4(4) no . . . .
O4 Rb1 O3 C11 -3.2(2) no . . . .
O3 Rb1 O5 C14 13.3(3) no . . . .
O3 Rb1 O5 C15 -137.4(3) no . . . .
O5 Rb1 O3 C10 -143.5(3) no . . . .
O5 Rb1 O3 C11 -6.2(3) no . . . .
O3 Rb1 F6A P1 67(3) no . . . .
F6A Rb1 O3 C10 -58(2) no . . . .
F6A Rb1 O3 C11 80(2) no . . . .
O4 Rb1 O5 C14 10.3(2) no . . . .
O4 Rb1 O5 C15 -140.4(4) no . . . .
O5 Rb1 O4 C12 146.3(3) no . . . .
O5 Rb1 O4 C13 24.5(2) no . . . .
O4 Rb1 F6A P1 135.7(18) no . . . .
F6A Rb1 O4 C12 178.9(8) no . . . .
F6A Rb1 O4 C13 57.1(9) no . . . .
O5 Rb1 F6A P1 167(2) no . . . .
F6A Rb1 O5 C14 -136.4(10) no . . . .
F6A Rb1 O5 C15 73.0(10) no . . . .
As2 Rb2 F8 P2 109.9(3) no . . . .
F8 Rb2 As2 C29 52.15(15) no . . . .
F8 Rb2 As2 C50 -47.77(15) no . . . .
F8 Rb2 As2 C51 -155.38(15) no . . . .
As2 Rb2 F9 P2 -160.7(3) no . . . .
F9 Rb2 As2 C29 95.01(17) no . . . .
F9 Rb2 As2 C50 -4.91(17) no . . . .
F9 Rb2 As2 C51 -112.52(17) no . . . .
As2 Rb2 F11 P2 -57.5(4) no . . . .
F11 Rb2 As2 C29 111.5(3) no . . . .
F11 Rb2 As2 C50 11.6(3) no . . . .
F11 Rb2 As2 C51 -96.0(3) no . . . .
As2 Rb2 O8 C36 69.8(3) no . . . .
As2 Rb2 O8 C37 -84.6(3) no . . . .
O8 Rb2 As2 C29 -9.27(12) no . . . .
O8 Rb2 As2 C50 -109.19(12) no . . . .
O8 Rb2 As2 C51 143.20(12) no . . . .
As2 Rb2 O9 C38 127.5(4) no . . . .
As2 Rb2 O9 C39 -100.9(3) no . . . .
O9 Rb2 As2 C29 -64.71(17) no . . . .
O9 Rb2 As2 C50 -164.63(16) no . . . .
O9 Rb2 As2 C51 87.77(17) no . . . .
As2 Rb2 O10 C40 50.1(3) no . . . .
As2 Rb2 O10 C41 -74.7(3) no . . . .
O10 Rb2 As2 C29 -122.03(15) no . . . .
O10 Rb2 As2 C50 138.05(15) no . . . .
O10 Rb2 As2 C51 30.44(16) no . . . .
As2 Rb2 O11 C42 97.6(3) no . . . .
As2 Rb2 O11 C43 -37.4(5) no . . . .
O11 Rb2 As2 C29 178.08(15) no . . . .
O11 Rb2 As2 C50 78.16(15) no . . . .
O11 Rb2 As2 C51 -29.45(16) no . . . .
As2 Rb2 O12 C44 167.2(4) no . . . .
As2 Rb2 O12 C45 -61.4(3) no . . . .
O12 Rb2 As2 C29 139.91(15) no . . . .
O12 Rb2 As2 C50 39.99(15) no . . . .
O12 Rb2 As2 C51 -67.62(15) no . . . .
F8 Rb2 F9 P2 -35.2(3) no . . . .
F9 Rb2 F8 P2 35.1(3) no . . . .
F8 Rb2 F11 P2 29.9(3) no . . . .
F11 Rb2 F8 P2 -28.6(3) no . . . .
F8 Rb2 O8 C36 -59.7(3) no . . . .
F8 Rb2 O8 C37 145.9(4) no . . . .
O8 Rb2 F8 P2 -177.2(4) no . . . .
F8 Rb2 O9 C38 0.6(5) no . . . .
F8 Rb2 O9 C39 132.2(3) no . . . .
O9 Rb2 F8 P2 -149.5(3) no . . . .
F8 Rb2 O10 C40 -122.3(3) no . . . .
F8 Rb2 O10 C41 112.9(3) no . . . .
O10 Rb2 F8 P2 -79.6(4) no . . . .
F8 Rb2 O11 C42 -127.6(4) no . . . .
F8 Rb2 O11 C43 97.4(5) no . . . .
O11 Rb2 F8 P2 -9.7(4) no . . . .
F8 Rb2 O12 C44 -71.4(3) no . . . .
F8 Rb2 O12 C45 60.0(4) no . . . .
O12 Rb2 F8 P2 51.8(4) no . . . .
F9 Rb2 F11 P2 -33.7(3) no . . . .
F11 Rb2 F9 P2 32.3(3) no . . . .
F9 Rb2 O8 C36 -38.0(3) no . . . .
F9 Rb2 O8 C37 167.7(3) no . . . .
O8 Rb2 F9 P2 -65.6(4) no . . . .
F9 Rb2 O9 C38 8.9(8) no . . . .
F9 Rb2 O9 C39 140.5(4) no . . . .
O9 Rb2 F9 P2 -46.4(7) no . . . .
F9 Rb2 O10 C40 168.5(3) no . . . .
F9 Rb2 O10 C41 43.7(5) no . . . .
O10 Rb2 F9 P2 86.2(4) no . . . .
F9 Rb2 O11 C42 -156.3(4) no . . . .
F9 Rb2 O11 C43 68.7(5) no . . . .
O11 Rb2 F9 P2 103.7(4) no . . . .
F9 Rb2 O12 C44 -59.4(3) no . . . .
F9 Rb2 O12 C45 72.0(3) no . . . .
O12 Rb2 F9 P2 161.8(4) no . . . .
F11 Rb2 O8 C36 -81.8(3) no . . . .
F11 Rb2 O8 C37 123.9(3) no . . . .
O8 Rb2 F11 P2 59.7(3) no . . . .
F11 Rb2 O9 C38 -49.9(5) no . . . .
F11 Rb2 O9 C39 81.7(4) no . . . .
O9 Rb2 F11 P2 117.7(3) no . . . .
F11 Rb2 O10 C40 -156.7(3) no . . . .
F11 Rb2 O10 C41 78.5(4) no . . . .
O10 Rb2 F11 P2 179.9(3) no . . . .
F11 Rb2 O11 C42 -113.7(4) no . . . .
F11 Rb2 O11 C43 111.3(5) no . . . .
O11 Rb2 F11 P2 -131.6(3) no . . . .
F11 Rb2 O12 C44 -27.7(3) no . . . .
F11 Rb2 O12 C45 103.7(3) no . . . .
O12 Rb2 F11 P2 -80.1(3) no . . . .
O8 Rb2 O9 C38 31.6(3) no . . . .
O8 Rb2 O9 C39 163.2(4) no . . . .
O9 Rb2 O8 C36 150.7(4) no . . . .
O9 Rb2 O8 C37 -3.7(3) no . . . .
O8 Rb2 O10 C40 -41.5(4) no . . . .
O8 Rb2 O10 C41 -166.3(3) no . . . .
O10 Rb2 O8 C36 161.7(3) no . . . .
O10 Rb2 O8 C37 7.3(4) no . . . .
O8 Rb2 O12 C44 -147.1(3) no . . . .
O8 Rb2 O12 C45 -15.7(4) no . . . .
O12 Rb2 O8 C36 34.7(4) no . . . .
O12 Rb2 O8 C37 -119.7(3) no . . . .
O9 Rb2 O10 C40 -30.7(3) no . . . .
O9 Rb2 O10 C41 -155.5(4) no . . . .
O10 Rb2 O9 C38 -136.4(4) no . . . .
O10 Rb2 O9 C39 -4.8(3) no . . . .
O9 Rb2 O11 C42 11.4(4) no . . . .
O9 Rb2 O11 C43 -123.6(4) no . . . .
O11 Rb2 O9 C38 -137.2(3) no . . . .
O11 Rb2 O9 C39 -5.6(4) no . . . .
O9 Rb2 O12 C44 134.2(3) no . . . .
O9 Rb2 O12 C45 -94.4(4) no . . . .
O12 Rb2 O9 C38 153.6(3) no . . . .
O12 Rb2 O9 C39 -74.8(4) no . . . .
O10 Rb2 O11 C42 10.6(3) no . . . .
O10 Rb2 O11 C43 -124.5(5) no . . . .
O11 Rb2 O10 C40 148.4(4) no . . . .
O11 Rb2 O10 C41 23.6(3) no . . . .
O10 Rb2 O12 C44 80.9(3) no . . . .
O10 Rb2 O12 C45 -147.8(3) no . . . .
O12 Rb2 O10 C40 103.3(3) no . . . .
O12 Rb2 O10 C41 -21.5(4) no . . . .
O11 Rb2 O12 C44 34.0(3) no . . . .
O11 Rb2 O12 C45 165.3(4) no . . . .
O12 Rb2 O11 C42 133.8(4) no . . . .
O12 Rb2 O11 C43 -1.2(4) no . . . .
Rb1 As1 C1 C2 -142.6(5) no . . . .
Rb1 As1 C1 C6 41.5(4) no . . . .
Rb1 As1 C22 C17 9.9(6) no . . . .
Rb1 As1 C22 C21 -164.6(4) no . . . .
Rb1 As1 C23 C24 76.8(5) no . . . .
Rb1 As1 C23 C28 -105.9(4) no . . . .
C1 As1 C22 C17 -87.1(5) no . . . .
C1 As1 C22 C21 98.3(6) no . . . .
C22 As1 C1 C2 -18.4(6) no . . . .
C22 As1 C1 C6 165.6(5) no . . . .
C1 As1 C23 C24 178.6(4) no . . . .
C1 As1 C23 C28 -4.0(5) no . . . .
C23 As1 C1 C2 81.2(6) no . . . .
C23 As1 C1 C6 -94.7(5) no . . . .
C22 As1 C23 C24 -80.6(4) no . . . .
C22 As1 C23 C28 96.7(5) no . . . .
C23 As1 C22 C17 170.9(5) no . . . .
C23 As1 C22 C21 -3.6(6) no . . . .
Rb2 As2 C29 C30 164.6(4) no . . . .
Rb2 As2 C29 C34 -12.2(6) no . . . .
Rb2 As2 C50 C45 -40.5(4) no . . . .
Rb2 As2 C50 C49 140.3(5) no . . . .
Rb2 As2 C51 C52 106.5(5) no . . . .
Rb2 As2 C51 C56 -74.5(5) no . . . .
C29 As2 C50 C45 -164.2(4) no . . . .
C29 As2 C50 C49 16.5(5) no . . . .
C50 As2 C29 C30 -98.5(5) no . . . .
C50 As2 C29 C34 84.6(5) no . . . .
C29 As2 C51 C52 -96.4(6) no . . . .
C29 As2 C51 C56 82.5(5) no . . . .
C51 As2 C29 C30 3.8(6) no . . . .
C51 As2 C29 C34 -173.1(5) no . . . .
C50 As2 C51 C52 2.6(6) no . . . .
C50 As2 C51 C56 -178.4(5) no . . . .
C51 As2 C50 C45 96.4(5) no . . . .
C51 As2 C50 C49 -82.8(5) no . . . .
F1 P1 F4 Rb1 -145.6(4) no . . . .
F1 P1 F6 Rb1 135.4(3) no . . . .
F1 P1 F6A Rb1 165.5(17) no . . . .
F3 P1 F2 Rb1 -130.0(4) no . . . .
F2 P1 F4 Rb1 35.7(4) no . . . .
F4 P1 F2 Rb1 -36.9(4) no . . . .
F5 P1 F2 Rb1 139.9(4) no . . . .
F2 P1 F6 Rb1 -44.3(2) no . . . .
F6 P1 F2 Rb1 50.7(4) no . . . .
F4A P1 F2 Rb1 -73.9(14) no . . . .
F3A P1 F2 Rb1 -162(2) no . . . .
F2 P1 F6A Rb1 -13.5(17) no . . . .
F6A P1 F2 Rb1 13.8(18) no . . . .
F5A P1 F2 Rb1 108.2(17) no . . . .
F3 P1 F4 Rb1 125.6(5) no . . . .
F3 P1 F6A Rb1 90(2) no . . . .
F4 P1 F6 Rb1 45.9(3) no . . . .
F6 P1 F4 Rb1 -50.7(4) no . . . .
F4A P1 F4 Rb1 126(2) no . . . .
F3A P1 F4 Rb1 132(2) no . . . .
F4 P1 F6A Rb1 68.1(14) no . . . .
F6A P1 F4 Rb1 -67.6(18) no . . . .
F5A P1 F4 Rb1 -83(2) no . . . .
F5 P1 F6 Rb1 -131.3(3) no . . . .
F5 P1 F6A Rb1 -107.3(15) no . . . .
F4A P1 F6 Rb1 43.8(16) no . . . .
F3A P1 F6 Rb1 -138(3) no . . . .
F6 P1 F6A Rb1 -85(2) no . . . .
F6A P1 F6 Rb1 67(2) no . . . .
F5A P1 F6 Rb1 -156.9(17) no . . . .
F4A P1 F6A Rb1 76.5(18) no . . . .
F5A P1 F6A Rb1 -121.6(19) no . . . .
F7 P2 F9 Rb2 -131.9(4) no . . . .
F7 P2 F11 Rb2 140.2(4) no . . . .
F8 P2 F9 Rb2 48.8(4) no . . . .
F9 P2 F8 Rb2 -51.4(4) no . . . .
F10 P2 F8 Rb2 127.8(3) no . . . .
F8 P2 F11 Rb2 -42.2(3) no . . . .
F11 P2 F8 Rb2 37.6(3) no . . . .
F12 P2 F8 Rb2 -143.7(3) no . . . .
F9 P2 F11 Rb2 49.0(4) no . . . .
F11 P2 F9 Rb2 -41.4(3) no . . . .
F12 P2 F9 Rb2 140.4(3) no . . . .
F10 P2 F11 Rb2 -130.8(3) no . . . .
Rb1 O1 C6 C1 -62.0(6) no . . . .
Rb1 O1 C6 C5 119.4(6) no . . . .
Rb1 O1 C7 C8 75.5(5) no . . . .
C6 O1 C7 C8 -157.2(6) no . . . .
C7 O1 C6 C1 178.2(6) no . . . .
C7 O1 C6 C5 -0.5(10) no . . . .
Rb1 O2 C8 C7 10.7(7) no . . . .
Rb1 O2 C9 C10 -27.9(7) no . . . .
C8 O2 C9 C10 -174.5(5) no . . . .
C9 O2 C8 C7 158.1(6) no . . . .
Rb1 O3 C10 C9 -57.6(7) no . . . .
Rb1 O3 C11 C12 35.8(6) no . . . .
C10 O3 C11 C12 173.3(6) no . . . .
C11 O3 C10 C9 163.5(6) no . . . .
Rb1 O4 C12 C11 64.7(6) no . . . .
Rb1 O4 C13 C14 -57.0(6) no . . . .
C12 O4 C13 C14 -176.1(6) no . . . .
C13 O4 C12 C11 -176.0(6) no . . . .
Rb1 O5 C14 C13 -44.3(6) no . . . .
Rb1 O5 C15 C16 84.8(7) no . . . .
C14 O5 C15 C16 -65.8(9) no . . . .
C15 O5 C14 C13 108.3(6) no . . . .
C16 O6 C17 C18 6.9(10) no . . . .
C16 O6 C17 C22 -174.3(6) no . . . .
C17 O6 C16 C15 178.9(5) no . . . .
C34 O7 C35 C36 -166.7(5) no . . . .
C35 O7 C34 C29 168.6(6) no . . . .
C35 O7 C34 C33 -12.0(10) no . . . .
Rb2 O8 C36 C35 -94.2(5) no . . . .
Rb2 O8 C37 C38 -23.6(7) no . . . .
C36 O8 C37 C38 -178.2(5) no . . . .
C37 O8 C36 C35 63.0(7) no . . . .
Rb2 O9 C38 C37 -58.8(7) no . . . .
Rb2 O9 C39 C40 38.0(7) no . . . .
C38 O9 C39 C40 168.3(6) no . . . .
C39 O9 C38 C37 169.2(7) no . . . .
Rb2 O10 C40 C39 65.1(8) no . . . .
Rb2 O10 C41 C42 -57.2(8) no . . . .
C40 O10 C41 C42 179.1(8) no . . . .
C41 O10 C40 C39 -171.3(8) no . . . .
Rb2 O11 C42 C41 -46.2(8) no . . . .
Rb2 O11 C43 C44 -31.6(9) no . . . .
C42 O11 C43 C44 -166.7(8) no . . . .
C43 O11 C42 C41 91.9(8) no . . . .
Rb2 O12 C44 C43 -68.2(5) no . . . .
Rb2 O12 C45 C46 -118.9(5) no . . . .
Rb2 O12 C45 C50 61.2(6) no . . . .
C44 O12 C45 C46 6.0(9) no . . . .
C44 O12 C45 C50 -174.0(5) no . . . .
C45 O12 C44 C43 161.4(5) no . . . .
As1 C1 C2 C3 -179.8(4) no . . . .
As1 C1 C6 O1 1.1(8) no . . . .
As1 C1 C6 C5 179.8(4) no . . . .
C2 C1 C6 O1 -175.2(6) no . . . .
C2 C1 C6 C5 3.5(10) no . . . .
C6 C1 C2 C3 -3.9(10) no . . . .
C1 C2 C3 C4 2.8(11) no . . . .
C2 C3 C4 C5 -1.3(11) no . . . .
C3 C4 C5 C6 1.0(11) no . . . .
C4 C5 C6 O1 176.4(6) no . . . .
C4 C5 C6 C1 -2.2(11) no . . . .
O1 C7 C8 O2 -61.4(8) no . . . .
O2 C9 C10 O3 55.4(9) no . . . .
O3 C11 C12 O4 -68.8(8) no . . . .
O4 C13 C14 O5 70.3(7) no . . . .
O5 C15 C16 O6 -63.1(9) no . . . .
O6 C17 C18 C19 178.8(6) no . . . .
O6 C17 C22 As1 8.3(9) no . . . .
O6 C17 C22 C21 -176.8(6) no . . . .
C18 C17 C22 As1 -172.8(6) no . . . .
C18 C17 C22 C21 2.0(11) no . . . .
C22 C17 C18 C19 0.1(12) no . . . .
C17 C18 C19 C20 -1.8(12) no . . . .
C18 C19 C20 C21 1.2(12) no . . . .
C19 C20 C21 C22 1.0(11) no . . . .
C20 C21 C22 As1 171.9(6) no . . . .
C20 C21 C22 C17 -2.6(11) no . . . .
As1 C23 C24 C25 178.0(4) no . . . .
As1 C23 C28 C27 -179.4(4) no . . . .
C24 C23 C28 C27 -2.0(9) no . . . .
C28 C23 C24 C25 0.4(9) no . . . .
C23 C24 C25 C26 0.7(10) no . . . .
C24 C25 C26 C27 -0.4(10) no . . . .
C25 C26 C27 C28 -1.1(10) no . . . .
C26 C27 C28 C23 2.4(9) no . . . .
As2 C29 C30 C31 -174.7(4) no . . . .
As2 C29 C34 O7 -4.1(8) no . . . .
As2 C29 C34 C33 176.5(4) no . . . .
C30 C29 C34 O7 178.9(6) no . . . .
C30 C29 C34 C33 -0.5(10) no . . . .
C34 C29 C30 C31 2.1(11) no . . . .
C29 C30 C31 C32 -2.0(11) no . . . .
C30 C31 C32 C33 0.3(11) no . . . .
C31 C32 C33 C34 1.2(11) no . . . .
C32 C33 C34 O7 179.5(6) no . . . .
C32 C33 C34 C29 -1.1(11) no . . . .
O7 C35 C36 O8 58.0(8) no . . . .
O8 C37 C38 O9 54.1(8) no . . . .
O9 C39 C40 O10 -70.1(10) no . . . .
O10 C41 C42 O11 71.4(10) no . . . .
O11 C43 C44 O12 69.7(8) no . . . .
O12 C45 C46 C47 -176.6(5) no . . . .
O12 C45 C50 As2 -1.8(8) no . . . .
O12 C45 C50 C49 177.5(5) no . . . .
C46 C45 C50 As2 178.2(5) no . . . .
C46 C45 C50 C49 -2.5(9) no . . . .
C50 C45 C46 C47 3.4(10) no . . . .
C45 C46 C47 C48 -2.8(10) no . . . .
C46 C47 C48 C49 1.4(10) no . . . .
C47 C48 C49 C50 -0.6(10) no . . . .
C48 C49 C50 As2 -179.7(5) no . . . .
C48 C49 C50 C45 1.1(10) no . . . .
As2 C51 C52 C53 179.7(4) no . . . .
As2 C51 C56 C55 -177.0(5) no . . . .
C52 C51 C56 C55 2.1(11) no . . . .
C56 C51 C52 C53 0.7(11) no . . . .
C51 C52 C53 C54 -2.7(11) no . . . .
C52 C53 C54 C55 1.9(12) no . . . .
C53 C54 C55 C56 0.8(13) no . . . .
C54 C55 C56 C51 -2.8(12) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
As1 O6 2.944(6) no . .
As2 O7 2.965(5) no . .
F2 C7 3.402(10) no . .
F8 C36 3.309(11) no . .
F9 C44 3.367(12) no . .
O5 O6 2.907(7) no . .
O6 C1 3.528(10) no . .
O6 C21 3.593(9) no . .
O7 O8 2.850(7) no . .
O7 C30 3.586(8) no . .
O7 C37 3.509(9) no . .
O7 C50 3.521(8) no . .
C1 C4 2.796(11) no . .
C1 C28 3.184(10) no . .
C2 C5 2.757(10) no . .
C2 C22 3.194(11) no . .
C2 C28 3.591(10) no . .
C3 C6 2.795(9) no . .
C5 C7 2.851(10) no . .
C7 F4A 3.39(4) no . .
C13 C15 3.382(12) no . .
C13 C16 3.477(11) no . .
C14 C16 3.060(11) no . .
C15 F6A 3.40(4) no . .
C16 C18 2.821(11) no . .
C17 C20 2.794(10) no . .
C18 C21 2.754(12) no . .
C19 C22 2.783(10) no . .
C21 C23 3.113(10) no . .
C21 C24 3.480(10) no . .
C22 C24 3.557(10) no . .
C23 C26 2.786(11) no . .
C24 C27 2.791(12) no . .
C25 C28 2.765(11) no . .
C29 C32 2.792(12) no . .
C29 C49 3.129(9) no . .
C29 C56 3.567(12) no . .
C30 C33 2.777(10) no . .
C30 C51 3.080(11) no . .
C30 C56 3.486(12) no . .
C31 C34 2.787(10) no . .
C33 C35 2.818(11) no . .
C35 C37 3.001(12) no . .
C41 C43 3.159(18) no . .
C44 C46 2.823(13) no . .
C45 C48 2.791(12) no . .
C46 C49 2.759(11) no . .
C47 C50 2.781(10) no . .
C50 C52 3.218(10) no . .
C51 C54 2.791(10) no . .
C52 C55 2.761(11) no . .
C53 C56 2.808(9) no . .
F1 C12 3.344(10) no . 1_655
F1 C35 3.192(9) no . .
F1 C36 3.289(10) no . .
F1 C37 3.406(13) no . .
F2 C39 3.225(11) no . 2_776
F3 C24 3.178(14) no . 1_655
F3 C25 3.250(15) no . 1_655
F3 C42 3.523(13) no . 1_565
F3 C43 3.112(14) no . 1_565
F5 F10 3.025(9) no . 2_876
F5 C11 3.345(10) no . 1_655
F5 C12 3.562(11) no . 1_655
F5 C14 3.476(12) no . 2_776
F6 C37 3.246(13) no . .
F7 C8 3.105(10) no . 1_645
F7 C9 3.267(13) no . 1_645
F7 C40 3.181(13) no . 1_655
F8 C13 3.397(10) no . 1_655
F9 C55 3.563(11) no . 1_655
F10 F5 3.025(9) no . 2_876
F10 C14 3.571(12) no . 1_655
F10 C39 3.424(12) no . 1_655
F10 C40 3.530(13) no . 1_655
F10 C42 3.458(13) no . 2_866
F11 C10 3.427(10) no . 2_776
F12 C14 3.576(10) no . 1_655
F12 C15 3.524(12) no . 1_655
F12 C16 3.148(11) no . 1_655
F12 C56 3.400(9) no . 1_655
C2 C27 3.595(9) no . 2_677
C5 C53 3.445(12) no . 1_565
C8 F7 3.105(10) no . 1_465
C8 C55 3.555(12) no . 1_565
C9 F7 3.267(13) no . 1_465
C10 F11 3.427(10) no . 2_776
C11 F5 3.345(10) no . 1_455
C11 F3A 3.51(6) no . 1_455
C12 F1 3.344(10) no . 1_455
C12 F5 3.562(11) no . 1_455
C12 F5A 3.47(3) no . 1_455
C13 F8 3.397(10) no . 1_455
C14 F5 3.476(12) no . 2_776
C14 F10 3.571(12) no . 1_455
C14 F12 3.576(10) no . 1_455
C14 F5A 3.26(4) no . 2_776
C15 F12 3.524(12) no . 1_455
C16 F12 3.148(11) no . 1_455
C24 F3 3.178(14) no . 1_455
C24 F4A 3.39(4) no . 1_455
C25 F3 3.250(15) no . 1_455
C25 C43 3.507(10) no . 1_465
C25 C44 3.567(11) no . 1_465
C25 F4A 3.18(4) no . 1_455
C27 C2 3.595(9) no . 2_677
C27 C46 3.391(11) no . 1_465
C35 F1 3.192(9) no . .
C36 F1 3.289(10) no . .
C37 F1 3.406(13) no . .
C37 F6 3.246(13) no . .
C37 F6A 3.23(4) no . .
C37 F5A 3.57(5) no . .
C39 F2 3.225(11) no . 2_776
C39 F10 3.424(12) no . 1_455
C40 F7 3.181(13) no . 1_455
C40 F10 3.530(13) no . 1_455
C42 F3 3.523(13) no . 1_545
C42 F10 3.458(13) no . 2_866
C42 F3A 3.28(5) no . 1_545
C43 F3 3.112(14) no . 1_545
C43 C25 3.507(10) no . 1_645
C43 F3A 3.21(6) no . 1_545
C44 C25 3.567(11) no . 1_645
C46 C27 3.391(11) no . 1_645
C53 C5 3.445(12) no . 1_545
C55 F9 3.563(11) no . 1_455
C55 C8 3.555(12) no . 1_545
C56 F12 3.400(9) no . 1_455
F4A C24 3.39(4) no . 1_655
F4A C25 3.18(4) no . 1_655
F3A C11 3.51(6) no . 1_655
F3A C42 3.28(5) no . 1_565
F3A C43 3.21(6) no . 1_565
F6A C37 3.23(4) no . .
F5A C12 3.47(3) no . 1_655
F5A C14 3.26(4) no . 2_776
F5A C37 3.57(5) no . .
Rb1 H7A 3.3196 no . .
Rb1 H12A 3.5933 no . .
Rb2 H36A 3.4615 no . .
Rb2 H44A 3.5286 no . .
As1 H2 3.0277 no . .
As1 H21 3.0405 no . .
As1 H24 2.8784 no . .
As1 H28 3.0522 no . .
As2 H30 3.0093 no . .
As2 H49 3.0214 no . .
As2 H52 3.0589 no . .
As2 H56 2.8801 no . .
P1 H7A 3.4214 no . .
F2 H7A 2.5471 no . .
F3 H7A 3.0756 no . .
F4 H7A 2.9186 no . .
F4 H15A 3.2885 no . .
F8 H36A 2.6406 no . .
F8 H36B 3.5836 no . .
F9 H44A 2.5470 no . .
F11 H44A 3.4098 no . .
O1 H5 2.6264 no . .
O1 H8A 2.5284 no . .
O1 H8B 3.1871 no . .
O2 H7A 2.5735 no . .
O2 H7B 3.2122 no . .
O2 H10A 3.2293 no . .
O2 H10B 2.6358 no . .
O3 H9A 3.2206 no . .
O3 H9B 2.6313 no . .
O3 H12A 2.5123 no . .
O3 H12B 3.2136 no . .
O4 H11A 2.5065 no . .
O4 H11B 3.2028 no . .
O4 H14A 3.2051 no . .
O4 H14B 2.4940 no . .
O5 H13A 3.2329 no . .
O5 H13B 2.5420 no . .
O5 H16A 2.6805 no . .
O5 H16B 3.2931 no . .
O6 H13B 2.8800 no . .
O6 H15A 2.5330 no . .
O6 H15B 3.1970 no . .
O6 H18 2.6587 no . .
O7 H33 2.6470 no . .
O7 H36A 2.5737 no . .
O7 H36B 3.2023 no . .
O7 H37A 3.1099 no . .
O8 H35A 2.7074 no . .
O8 H35B 3.2916 no . .
O8 H38A 2.6071 no . .
O8 H38B 3.1981 no . .
O9 H37A 2.6144 no . .
O9 H37B 3.2039 no . .
O9 H40A 3.2158 no . .
O9 H40B 2.5155 no . .
O10 H39A 3.1712 no . .
O10 H39B 2.4662 no . .
O10 H42A 2.4613 no . .
O10 H42B 3.2045 no . .
O11 H41A 3.2264 no . .
O11 H41B 2.5294 no . .
O11 H44A 2.4847 no . .
O11 H44B 3.1801 no . .
O12 H43A 2.4911 no . .
O12 H43B 3.1972 no . .
O12 H46 2.6448 no . .
C1 H3 3.2681 no . .
C1 H5 3.2652 no . .
C1 H28 2.6762 no . .
C2 H4 3.2303 no . .
C2 H28 2.9170 no . .
C3 H5 3.2731 no . .
C4 H2 3.2234 no . .
C5 H3 3.2789 no . .
C5 H7A 3.0789 no . .
C5 H7B 2.5596 no . .
C6 H2 3.2165 no . .
C6 H4 3.2367 no . .
C6 H7A 2.8301 no . .
C6 H7B 2.5594 no . .
C6 H28 3.2503 no . .
C7 H5 2.5454 no . .
C8 H9A 2.5893 no . .
C8 H9B 2.5103 no . .
C9 H8A 2.4055 no . .
C9 H8B 2.7113 no . .
C10 H11A 2.5682 no . .
C10 H11B 2.6589 no . .
C11 H10A 2.4938 no . .
C11 H10B 2.7199 no . .
C12 H13A 2.6235 no . .
C12 H13B 2.5682 no . .
C13 H12A 2.6183 no . .
C13 H12B 2.5625 no . .
C13 H16A 3.0204 no . .
C14 H15A 3.2422 no . .
C14 H15B 2.6113 no . .
C14 H16A 2.7727 no . .
C15 H13B 3.2074 no . .
C15 H14A 2.4303 no . .
C15 H14B 3.1274 no . .
C16 H13B 2.9279 no . .
C16 H14A 2.8670 no . .
C16 H18 2.5266 no . .
C17 H2 3.3317 no . .
C17 H13B 3.4459 no . .
C17 H16A 2.6195 no . .
C17 H16B 2.6339 no . .
C17 H19 3.2405 no . .
C17 H21 3.2182 no . .
C18 H16A 2.7805 no . .
C18 H16B 2.7296 no . .
C18 H20 3.2647 no . .
C19 H21 3.2280 no . .
C20 H18 3.2624 no . .
C21 H2 3.0651 no . .
C21 H19 3.2302 no . .
C21 H24 3.5474 no . .
C22 H2 2.6971 no . .
C22 H18 3.2572 no . .
C22 H20 3.2515 no . .
C22 H24 3.4852 no . .
C23 H21 2.5961 no . .
C23 H25 3.2534 no . .
C23 H27 3.2670 no . .
C24 H21 2.9357 no . .
C24 H26 3.2442 no . .
C24 H28 3.2279 no . .
C25 H27 3.2574 no . .
C26 H24 3.2423 no . .
C26 H28 3.2289 no . .
C27 H25 3.2565 no . .
C28 H21 3.0590 no . .
C28 H24 3.2343 no . .
C28 H26 3.2297 no . .
C29 H31 3.2547 no . .
C29 H33 3.2759 no . .
C29 H49 2.6169 no . .
C29 H56 3.5229 no . .
C30 H32 3.2387 no . .
C30 H49 2.9830 no . .
C30 H56 3.5928 no . .
C31 H33 3.2776 no . .
C32 H30 3.2336 no . .
C33 H31 3.2796 no . .
C33 H35A 2.6668 no . .
C33 H35B 2.8512 no . .
C34 H30 3.2158 no . .
C34 H32 3.2431 no . .
C34 H35A 2.5606 no . .
C34 H35B 2.7265 no . .
C34 H49 3.1884 no . .
C35 H33 2.5316 no . .
C35 H37A 2.6719 no . .
C35 H37B 3.3369 no . .
C36 H37A 2.6154 no . .
C36 H37B 2.6400 no . .
C37 H35A 2.7394 no . .
C37 H36A 3.2306 no . .
C37 H36B 2.6097 no . .
C38 H39A 2.7003 no . .
C38 H39B 2.5408 no . .
C39 H38A 2.6904 no . .
C39 H38B 2.5428 no . .
C40 H41A 2.6189 no . .
C40 H41B 2.6310 no . .
C41 H40A 2.5453 no . .
C41 H40B 2.6708 no . .
C41 H43A 2.8830 no . .
C42 H43A 2.4868 no . .
C42 H43B 2.6744 no . .
C43 H41B 2.9038 no . .
C43 H42A 3.1383 no . .
C43 H42B 2.3996 no . .
C44 H46 2.5285 no . .
C45 H44A 2.7683 no . .
C45 H44B 2.5374 no . .
C45 H47 3.2351 no . .
C45 H49 3.2197 no . .
C45 H52 3.3061 no . .
C46 H44A 2.9563 no . .
C46 H44B 2.5796 no . .
C46 H48 3.2781 no . .
C47 H49 3.2111 no . .
C48 H46 3.2730 no . .
C49 H47 3.2154 no . .
C49 H52 3.0012 no . .
C50 H46 3.2644 no . .
C50 H48 3.2510 no . .
C50 H52 2.7128 no . .
C51 H30 2.5498 no . .
C51 H53 3.2712 no . .
C51 H55 3.2592 no . .
C52 H30 3.0219 no . .
C52 H54 3.2204 no . .
C52 H56 3.2492 no . .
C53 H55 3.2536 no . .
C54 H52 3.2160 no . .
C54 H56 3.2621 no . .
C55 H30 3.5969 no . .
C55 H53 3.2598 no . .
C56 H30 2.9201 no . .
C56 H52 3.2417 no . .
C56 H54 3.2591 no . .
H2 H3 2.3135 no . .
H2 H21 3.1684 no . .
H2 H28 3.0582 no . .
H3 H4 2.3460 no . .
H4 H5 2.3275 no . .
H5 H7A 2.6641 no . .
H5 H7B 2.0663 no . .
H5 F4A 3.3184 no . .
H7A H8A 2.8014 no . .
H7A H8B 2.3242 no . .
H7A F4A 2.5517 no . .
H7B H8A 2.3181 no . .
H7B H8B 2.3004 no . .
H8A H9A 2.6600 no . .
H8A H9B 2.1834 no . .
H8B H9A 2.5978 no . .
H8B H9B 3.0105 no . .
H9A H10A 2.3548 no . .
H9A H10B 2.3129 no . .
H9B H10A 2.3132 no . .
H9B H10B 2.8207 no . .
H10A H11A 2.6513 no . .
H10A H11B 2.4022 no . .
H10B H11A 2.5461 no . .
H10B H11B 3.1410 no . .
H11A H12A 2.8089 no . .
H11A H12B 2.3753 no . .
H11B H12A 2.3749 no . .
H11B H12B 2.2772 no . .
H12A H13A 2.9740 no . .
H12A H13B 2.4278 no . .
H12A H24 3.4194 no . .
H12B H13A 2.4274 no . .
H12B H13B 2.8036 no . .
H13A H14A 2.2746 no . .
H13A H14B 2.3874 no . .
H13A H16A 3.4511 no . .
H13B H14A 2.3934 no . .
H13B H14B 2.8138 no . .
H13B H16A 2.4680 no . .
H14A H15A 3.3558 no . .
H14A H15B 2.3180 no . .
H14A H16A 2.4031 no . .
H14A H16B 3.5734 no . .
H14B H15B 3.1606 no . .
H15A H16A 2.8076 no . .
H15A H16B 2.3257 no . .
H15A F6A 2.8677 no . .
H15B H16A 2.3427 no . .
H15B H16B 2.2894 no . .
H16A H18 2.3756 no . .
H16B H18 2.2580 no . .
H18 H19 2.3042 no . .
H19 H20 2.3546 no . .
H20 H21 2.3036 no . .
H21 H24 3.2075 no . .
H21 H28 3.3710 no . .
H24 H25 2.3290 no . .
H25 H26 2.3085 no . .
H26 H27 2.3350 no . .
H27 H28 2.3097 no . .
H30 H31 2.3211 no . .
H30 H49 3.1513 no . .
H30 H52 3.3402 no . .
H30 H56 3.2260 no . .
H31 H32 2.3362 no . .
H32 H33 2.3374 no . .
H33 H35A 2.2759 no . .
H33 H35B 2.3794 no . .
H35A H36A 2.8089 no . .
H35A H36B 2.3166 no . .
H35A H37A 2.1802 no . .
H35A H37B 2.9931 no . .
H35B H36A 2.3013 no . .
H35B H36B 2.3206 no . .
H35B H37A 3.5673 no . .
H36A H37A 3.5027 no . .
H36A H37B 3.4864 no . .
H36B H37A 2.8881 no . .
H36B H37B 2.4595 no . .
H37A H38A 2.7919 no . .
H37A H38B 2.2724 no . .
H37B H38A 2.2717 no . .
H37B H38B 2.3298 no . .
H38A H39A 3.1426 no . .
H38A H39B 2.4747 no . .
H38B H39A 2.4878 no . .
H38B H39B 2.6669 no . .
H39A H40A 2.2763 no . .
H39A H40B 2.3902 no . .
H39B H40A 2.3861 no . .
H39B H40B 2.8118 no . .
H40A H41A 2.3847 no . .
H40A H41B 2.8296 no . .
H40B H41A 3.0005 no . .
H40B H41B 2.5336 no . .
H40B H56 2.9292 no . .
H41A H42A 2.3562 no . .
H41A H42B 2.2316 no . .
H41A H43A 3.5316 no . .
H41B H42A 2.7834 no . .
H41B H42B 2.3670 no . .
H41B H43A 2.3888 no . .
H41B H43B 3.5695 no . .
H42A H43A 3.4062 no . .
H42A H43B 3.3240 no . .
H42B H43A 2.3938 no . .
H42B H43B 2.4023 no . .
H43A H44A 2.8031 no . .
H43A H44B 2.3740 no . .
H43B H44A 2.3748 no . .
H43B H44B 2.2659 no . .
H44A H46 2.5107 no . .
H44B H46 2.1420 no . .
H46 H47 2.3337 no . .
H47 H48 2.3349 no . .
H48 H49 2.2987 no . .
H49 H52 3.1542 no . .
H52 H53 2.3079 no . .
H53 H54 2.3202 no . .
H54 H55 2.3199 no . .
H55 H56 2.3331 no . .
Rb1 H38A 3.1641 no . 2_776
Rb2 H10B 3.1161 no . 2_776
P1 H24 3.5863 no . 1_655
P1 H37B 3.5795 no . .
P1 H42B 3.5656 no . 1_565
P2 H14A 3.3757 no . 1_655
F1 H11B 3.5443 no . 1_655
F1 H12A 2.7612 no . 1_655
F1 H12B 3.1180 no . 1_655
F1 H24 2.8557 no . 1_655
F1 H35A 2.6014 no . .
F1 H35B 3.3141 no . .
F1 H36B 2.6640 no . .
F1 H37A 3.1991 no . .
F1 H37B 2.8433 no . .
F2 H38B 3.4174 no . 2_776
F2 H39A 2.9516 no . 2_776
F2 H39B 2.6080 no . 2_776
F2 H41A 3.3858 no . 1_565
F2 H42B 3.2309 no . 1_565
F3 H24 2.6061 no . 1_655
F3 H25 2.7578 no . 1_655
F3 H42B 2.6910 no . 1_565
F3 H43A 2.6213 no . 1_565
F3 H43B 2.7391 no . 1_565
F4 H25 3.4131 no . 1_655
F4 H35A 3.1688 no . .
F5 H11B 2.4904 no . 1_655
F5 H12A 3.4849 no . 1_655
F5 H12B 3.2650 no . 1_655
F5 H14A 3.3070 no . 2_776
F5 H14B 2.8404 no . 2_776
F5 H39A 2.9903 no . 2_776
F5 H42B 2.9280 no . 1_565
F6 H14B 2.9689 no . 2_776
F6 H37A 2.9035 no . .
F6 H37B 2.7238 no . .
F6 H38B 2.9862 no . 2_776
F7 H8A 2.9119 no . 1_645
F7 H8B 2.5252 no . 1_645
F7 H9A 2.5451 no . 1_645
F7 H9B 3.3249 no . 1_645
F7 H40A 2.6718 no . 1_655
F7 H40B 2.8354 no . 1_655
F7 H42A 3.1819 no . 2_866
F7 H55 3.5668 no . 1_655
F7 H56 3.1484 no . 1_655
F8 H11A 3.0274 no . 2_776
F8 H11B 3.3240 no . 2_776
F8 H13A 2.9008 no . 1_655
F8 H13B 3.2796 no . 1_655
F8 H14A 2.9505 no . 1_655
F8 H16A 3.0555 no . 1_655
F9 H8A 3.4812 no . 1_645
F9 H55 2.7841 no . 1_655
F9 H56 3.3745 no . 1_655
F10 H10A 3.4208 no . 2_776
F10 H11B 2.9277 no . 2_776
F10 H14A 2.7236 no . 1_655
F10 H39A 2.6109 no . 1_655
F10 H40A 3.1286 no . 1_655
F10 H40B 3.5097 no . 1_655
F10 H42A 2.9705 no . 2_866
F10 H42B 3.0341 no . 2_866
F11 H9A 3.0628 no . 1_645
F11 H9B 3.5378 no . 1_645
F11 H10A 2.5948 no . 2_776
F11 H10B 3.4240 no . 2_776
F11 H42A 3.0632 no . 2_866
F12 H14A 2.6481 no . 1_655
F12 H15B 3.0465 no . 1_655
F12 H16A 2.4714 no . 1_655
F12 H16B 3.1938 no . 1_655
F12 H39A 3.2549 no . 1_655
F12 H40B 3.0237 no . 1_655
F12 H56 2.5274 no . 1_655
O2 H39B 3.1130 no . 2_776
O3 H38A 2.9436 no . 2_776
O3 H43B 3.4897 no . 1_465
O4 H12B 3.0753 no . 2_676
O4 H37B 3.1842 no . 2_776
O4 H38A 3.1128 no . 2_776
O5 H37A 3.1795 no . .
O5 H38B 3.4598 no . .
O7 H15A 3.5776 no . .
O8 H11A 2.9458 no . 2_776
O9 H10B 3.0859 no . 2_776
O9 H15B 3.0857 no . .
O10 H9A 3.4188 no . 2_776
O10 H10B 3.1496 no . 2_776
O10 H40A 3.5524 no . 2_766
O10 H41A 3.5011 no . 2_766
O11 H9B 3.0809 no . 1_645
O11 H10A 3.5552 no . 1_645
C2 H21 3.1735 no . 2_677
C2 H32 3.0573 no . .
C3 H4 3.0127 no . 2_777
C3 H20 3.3721 no . 2_677
C3 H21 2.9531 no . 2_677
C3 H32 2.9253 no . .
C4 H3 3.2346 no . 2_777
C4 H4 3.2090 no . 2_777
C4 H20 3.3173 no . 2_677
C4 H53 3.3125 no . 1_565
C5 H25 3.0738 no . 1_655
C5 H53 3.2070 no . 1_565
C5 H54 3.5796 no . 1_565
C8 H41B 3.5672 no . 1_565
C8 H55 3.4327 no . 1_565
C9 H43B 3.3459 no . 1_465
C9 H44A 3.4793 no . 1_465
C10 H38A 3.0638 no . 2_776
C10 H39B 3.5132 no . 2_776
C10 H43B 3.5772 no . 1_465
C11 H13A 2.9685 no . 2_676
C11 H38A 3.1727 no . 2_776
C12 H12B 3.2862 no . 2_676
C12 H13A 3.0933 no . 2_676
C12 H36B 3.2224 no . 1_455
C13 H11A 3.5442 no . 2_676
C13 H12B 3.1412 no . 2_676
C13 H36A 3.5727 no . 1_455
C13 H36B 3.1414 no . 1_455
C14 H38B 3.4475 no . .
C14 H39A 3.5651 no . .
C15 H37A 2.9281 no . .
C17 H35B 3.5081 no . 1_455
C18 H35B 3.3758 no . 1_455
C18 H36A 3.3609 no . 1_455
C19 H27 3.4876 no . 2_677
C19 H35B 3.0619 no . 1_455
C19 H47 3.1178 no . 2_767
C19 H54 3.5311 no . 2_667
C20 H27 3.5242 no . 2_677
C20 H28 3.2147 no . 2_677
C20 H35B 2.9110 no . 1_455
C20 H53 3.4836 no . 2_667
C20 H54 3.2781 no . 2_667
C21 H3 3.5812 no . 2_677
C21 H28 3.2729 no . 2_677
C21 H35B 3.0608 no . 1_455
C22 H35B 3.3469 no . 1_455
C23 H44B 3.1885 no . 1_465
C24 H3 3.5253 no . 2_677
C24 H43A 3.4704 no . 1_465
C24 H43B 3.1876 no . 1_465
C24 H44B 3.0744 no . 1_465
C25 H3 3.0597 no . 2_677
C25 H5 3.1548 no . 1_455
C25 H43A 3.0506 no . 1_465
C25 H43B 3.4230 no . 1_465
C25 H44B 2.9061 no . 1_465
C26 H2 3.5307 no . 2_677
C26 H3 2.8888 no . 2_677
C26 H4 3.5702 no . 1_455
C26 H5 3.4634 no . 1_455
C26 H31 3.1659 no . 2_677
C26 H32 3.3789 no . 2_677
C26 H44B 2.8348 no . 1_465
C27 H2 2.8667 no . 2_677
C27 H3 3.2192 no . 2_677
C27 H31 3.0717 no . 2_677
C27 H44B 2.9526 no . 1_465
C27 H46 3.1328 no . 1_465
C28 H2 3.0689 no . 2_677
C28 H44B 3.1313 no . 1_465
C28 H46 3.5176 no . 1_465
C29 H16B 3.2135 no . .
C30 H16B 2.9236 no . .
C30 H48 3.5830 no . 2_767
C30 H52 3.2448 no . 2_767
C31 H16B 2.9292 no . .
C31 H26 3.1178 no . 2_677
C31 H27 3.2626 no . 2_677
C31 H52 3.0356 no . 2_767
C31 H53 3.4303 no . 2_767
C32 H4 3.2911 no . 2_777
C32 H15A 3.4547 no . .
C32 H16B 3.2479 no . .
C32 H26 3.2738 no . 2_677
C32 H53 3.2451 no . 2_767
C33 H15A 2.9917 no . .
C33 H16B 3.5457 no . .
C33 H53 3.4156 no . 2_767
C34 H15A 3.1487 no . .
C34 H15B 3.5390 no . .
C34 H16B 3.5054 no . .
C36 H13A 3.4832 no . 1_655
C36 H13B 3.1759 no . 1_655
C37 H11A 3.3333 no . 2_776
C37 H15B 3.3030 no . .
C38 H10B 3.1077 no . 2_776
C38 H11A 3.3675 no . 2_776
C38 H15B 3.3967 no . .
C39 H10B 3.2996 no . 2_776
C39 H41A 3.3444 no . 2_766
C40 H41A 3.0973 no . 2_766
C41 H8B 3.3538 no . 1_545
C41 H40A 3.1587 no . 2_766
C42 H40A 3.5526 no . 2_766
C43 H9B 2.9793 no . 1_645
C43 H25 3.5165 no . 1_645
C44 H9B 3.1324 no . 1_645
C46 H27 3.1453 no . 1_645
C46 H54 3.4723 no . 1_655
C46 H55 3.0473 no . 1_655
C47 H19 3.5060 no . 2_767
C47 H27 3.2947 no . 1_645
C47 H31 3.3252 no . 2_767
C47 H47 3.2610 no . 2_867
C47 H48 3.2351 no . 2_867
C47 H54 3.5976 no . 1_655
C48 H19 3.0683 no . 1_655
C48 H30 2.9780 no . 2_767
C48 H31 3.3260 no . 2_767
C48 H47 3.0398 no . 2_867
C49 H19 3.1769 no . 1_655
C49 H30 3.1689 no . 2_767
C51 H7B 3.5407 no . 1_545
C52 H5 3.5960 no . 1_545
C52 H7B 3.4932 no . 1_545
C52 H26 3.3923 no . 1_645
C52 H49 3.1304 no . 2_767
C53 H5 3.0599 no . 1_545
C53 H7B 3.1806 no . 1_545
C53 H20 3.2614 no . 2_667
C53 H48 3.2324 no . 2_767
C53 H49 2.9390 no . 2_767
C54 H5 3.4310 no . 1_545
C54 H7B 2.8958 no . 1_545
C54 H20 3.2985 no . 2_667
C54 H46 3.2877 no . 1_455
C54 H47 3.5117 no . 1_455
C54 H48 2.8940 no . 2_767
C54 H49 3.5699 no . 2_767
C55 H7B 2.9427 no . 1_545
C55 H8A 3.0317 no . 1_545
C55 H8B 3.5236 no . 1_545
C55 H46 3.1096 no . 1_455
C55 H48 3.0714 no . 2_767
C56 H7B 3.2530 no . 1_545
C56 H8B 3.4922 no . 1_545
C56 H48 3.5641 no . 2_767
H2 C26 3.5307 no . 2_677
H2 C27 2.8667 no . 2_677
H2 C28 3.0689 no . 2_677
H2 H21 3.0777 no . 2_677
H2 H27 2.8391 no . 2_677
H2 H28 3.1355 no . 2_677
H2 H32 3.1218 no . .
H3 C4 3.2346 no . 2_777
H3 C21 3.5812 no . 2_677
H3 C24 3.5253 no . 2_677
H3 C25 3.0597 no . 2_677
H3 C26 2.8888 no . 2_677
H3 C27 3.2192 no . 2_677
H3 H4 2.5508 no . 2_777
H3 H20 3.5895 no . 2_677
H3 H21 2.7497 no . 2_677
H3 H25 3.3848 no . 2_677
H3 H26 3.1270 no . 2_677
H3 H32 2.8836 no . .
H4 C3 3.0127 no . 2_777
H4 C4 3.2090 no . 2_777
H4 C26 3.5702 no . 1_655
H4 C32 3.2911 no . 2_777
H4 H3 2.5508 no . 2_777
H4 H4 2.9194 no . 2_777
H4 H20 3.4814 no . 2_677
H4 H25 3.4675 no . 1_655
H4 H26 3.1636 no . 1_655
H4 H32 2.7289 no . 2_777
H4 H33 3.5172 no . 2_777
H4 H53 3.1401 no . 1_565
H5 C25 3.1548 no . 1_655
H5 C26 3.4634 no . 1_655
H5 C52 3.5960 no . 1_565
H5 C53 3.0599 no . 1_565
H5 C54 3.4310 no . 1_565
H5 H25 2.4173 no . 1_655
H5 H26 3.0377 no . 1_655
H5 H53 2.9694 no . 1_565
H7A H25 3.3538 no . 1_655
H7A H41B 3.2065 no . 1_565
H7B C51 3.5407 no . 1_565
H7B C52 3.4932 no . 1_565
H7B C53 3.1806 no . 1_565
H7B C54 2.8958 no . 1_565
H7B C55 2.9427 no . 1_565
H7B C56 3.2530 no . 1_565
H7B H25 3.5834 no . 1_655
H7B H41B 3.5886 no . 1_565
H7B H54 3.2418 no . 1_565
H7B H55 3.3217 no . 1_565
H8A F7 2.9119 no . 1_465
H8A F9 3.4812 no . 1_465
H8A C55 3.0317 no . 1_565
H8A H44A 2.8958 no . 1_465
H8A H55 2.7129 no . 1_565
H8B F7 2.5252 no . 1_465
H8B C41 3.3538 no . 1_565
H8B C55 3.5236 no . 1_565
H8B C56 3.4922 no . 1_565
H8B H40A 3.2208 no . 1_565
H8B H40B 3.2264 no . 1_565
H8B H41A 3.0613 no . 1_565
H8B H41B 2.8017 no . 1_565
H8B H55 3.4747 no . 1_565
H8B H56 3.3852 no . 1_565
H9A F7 2.5451 no . 1_465
H9A F11 3.0628 no . 1_465
H9A O10 3.4188 no . 2_776
H9A H39B 3.5913 no . 2_776
H9A H42A 2.7781 no . 2_776
H9B F7 3.3249 no . 1_465
H9B F11 3.5378 no . 1_465
H9B O11 3.0809 no . 1_465
H9B C43 2.9793 no . 1_465
H9B C44 3.1324 no . 1_465
H9B H43B 2.4856 no . 1_465
H9B H44A 2.5765 no . 1_465
H9B H44B 3.4229 no . 1_465
H10A F10 3.4208 no . 2_776
H10A F11 2.5948 no . 2_776
H10A O11 3.5552 no . 1_465
H10A H42A 3.2980 no . 1_465
H10A H42B 3.3974 no . 1_465
H10A H43B 3.3477 no . 1_465
H10B Rb2 3.1161 no . 2_776
H10B F11 3.4240 no . 2_776
H10B O9 3.0859 no . 2_776
H10B O10 3.1496 no . 2_776
H10B C38 3.1077 no . 2_776
H10B C39 3.2996 no . 2_776
H10B H38A 2.3800 no . 2_776
H10B H39B 2.7539 no . 2_776
H11A F8 3.0274 no . 2_776
H11A O8 2.9458 no . 2_776
H11A C13 3.5442 no . 2_676
H11A C37 3.3333 no . 2_776
H11A C38 3.3675 no . 2_776
H11A H12B 3.5577 no . 2_676
H11A H13A 2.5764 no . 2_676
H11A H37B 3.1690 no . 2_776
H11A H38A 2.6396 no . 2_776
H11B F1 3.5443 no . 1_455
H11B F5 2.4904 no . 1_455
H11B F8 3.3240 no . 2_776
H11B F10 2.9277 no . 2_776
H11B H13A 2.8604 no . 2_676
H11B H42B 3.4186 no . 1_465
H11B F3A 2.7718 no . 1_455
H11B F5A 2.9619 no . 1_455
H12A F1 2.7612 no . 1_455
H12A F5 3.4849 no . 1_455
H12A H36B 2.7732 no . 1_455
H12A F3A 3.3172 no . 1_455
H12A F5A 3.3715 no . 1_455
H12B F1 3.1180 no . 1_455
H12B F5 3.2650 no . 1_455
H12B O4 3.0753 no . 2_676
H12B C12 3.2862 no . 2_676
H12B C13 3.1412 no . 2_676
H12B H11A 3.5577 no . 2_676
H12B H12B 2.7005 no . 2_676
H12B H13A 2.4722 no . 2_676
H12B H14B 3.5444 no . 2_676
H12B H36B 2.8955 no . 1_455
H12B H37B 3.1748 no . 1_455
H12B F5A 2.9700 no . 1_455
H13A F8 2.9008 no . 1_455
H13A C11 2.9685 no . 2_676
H13A C12 3.0933 no . 2_676
H13A C36 3.4832 no . 1_455
H13A H11A 2.5764 no . 2_676
H13A H11B 2.8604 no . 2_676
H13A H12B 2.4722 no . 2_676
H13A H36A 3.3448 no . 1_455
H13A H36B 2.9331 no . 1_455
H13A F5A 3.5230 no . 2_776
H13B F8 3.2796 no . 1_455
H13B C36 3.1759 no . 1_455
H13B H36A 2.8967 no . 1_455
H13B H36B 2.5633 no . 1_455
H14A P2 3.3757 no . 1_455
H14A F5 3.3070 no . 2_776
H14A F8 2.9505 no . 1_455
H14A F10 2.7236 no . 1_455
H14A F12 2.6481 no . 1_455
H14A H38B 3.4131 no . .
H14A H39A 2.9114 no . .
H14A F5A 3.3707 no . 2_776
H14B F5 2.8404 no . 2_776
H14B F6 2.9689 no . 2_776
H14B H12B 3.5444 no . 2_676
H14B H37B 3.0854 no . 2_776
H14B H38B 2.9681 no . .
H14B H39A 3.3696 no . .
H14B F5A 2.4402 no . 2_776
H15A O7 3.5776 no . .
H15A C32 3.4547 no . .
H15A C33 2.9917 no . .
H15A C34 3.1487 no . .
H15A H33 3.1294 no . .
H15A H35A 2.8627 no . .
H15A H37A 2.6989 no . .
H15B F12 3.0465 no . 1_455
H15B O9 3.0857 no . .
H15B C34 3.5390 no . .
H15B C37 3.3030 no . .
H15B C38 3.3967 no . .
H15B H35A 3.5501 no . .
H15B H37A 2.5184 no . .
H15B H38B 3.2548 no . .
H15B H39A 3.4404 no . .
H16A F8 3.0555 no . 1_455
H16A F12 2.4714 no . 1_455
H16A H36A 3.3252 no . 1_455
H16B F12 3.1938 no . 1_455
H16B C29 3.2135 no . .
H16B C30 2.9236 no . .
H16B C31 2.9292 no . .
H16B C32 3.2479 no . .
H16B C33 3.5457 no . .
H16B C34 3.5054 no . .
H16B H30 3.2864 no . .
H16B H31 3.2740 no . .
H16B H56 3.4958 no . .
H18 H31 3.5233 no . .
H18 H36A 3.4074 no . 1_455
H18 H47 3.5498 no . 2_767
H19 C47 3.5060 no . 2_767
H19 C48 3.0683 no . 1_455
H19 C49 3.1769 no . 1_455
H19 H35B 3.4756 no . 1_455
H19 H47 2.6102 no . 2_767
H19 H48 3.0893 no . 1_455
H19 H49 3.2618 no . 1_455
H19 H54 3.1846 no . 2_667
H20 C3 3.3721 no . 2_677
H20 C4 3.3173 no . 2_677
H20 C53 3.2614 no . 2_667
H20 C54 3.2985 no . 2_667
H20 H3 3.5895 no . 2_677
H20 H4 3.4814 no . 2_677
H20 H28 3.1298 no . 2_677
H20 H33 3.3492 no . 1_455
H20 H35B 3.2695 no . 1_455
H20 H53 2.6437 no . 2_667
H20 H54 2.7014 no . 2_667
H21 C2 3.1735 no . 2_677
H21 C3 2.9531 no . 2_677
H21 H2 3.0777 no . 2_677
H21 H3 2.7497 no . 2_677
H21 H28 3.2007 no . 2_677
H21 H35B 3.4985 no . 1_455
H24 P1 3.5863 no . 1_455
H24 F1 2.8557 no . 1_455
H24 F3 2.6061 no . 1_455
H24 H43A 3.5473 no . 1_465
H24 H43B 3.1133 no . 1_465
H24 F4A 2.8941 no . 1_455
H24 F3A 2.9643 no . 1_455
H25 F3 2.7578 no . 1_455
H25 F4 3.4131 no . 1_455
H25 C5 3.0738 no . 1_455
H25 C43 3.5165 no . 1_465
H25 H3 3.3848 no . 2_677
H25 H4 3.4675 no . 1_455
H25 H5 2.4173 no . 1_455
H25 H7A 3.3538 no . 1_455
H25 H7B 3.5834 no . 1_455
H25 H43A 2.8464 no . 1_465
H25 H43B 3.5150 no . 1_465
H25 H44B 3.3904 no . 1_465
H25 F4A 2.4589 no . 1_455
H25 F3A 3.5648 no . 1_455
H26 C31 3.1178 no . 2_677
H26 C32 3.2738 no . 2_677
H26 C52 3.3923 no . 1_465
H26 H3 3.1270 no . 2_677
H26 H4 3.1636 no . 1_455
H26 H5 3.0377 no . 1_455
H26 H31 2.6134 no . 2_677
H26 H32 2.8972 no . 2_677
H26 H44B 3.2833 no . 1_465
H26 H52 2.8729 no . 1_465
H26 H53 3.4944 no . 1_465
H27 C19 3.4876 no . 2_677
H27 C20 3.5242 no . 2_677
H27 C31 3.2626 no . 2_677
H27 C46 3.1453 no . 1_465
H27 C47 3.2947 no . 1_465
H27 H2 2.8391 no . 2_677
H27 H31 2.4366 no . 2_677
H27 H32 3.3645 no . 2_677
H27 H44B 3.4408 no . 1_465
H27 H46 3.0267 no . 1_465
H27 H47 3.2399 no . 1_465
H28 C20 3.2147 no . 2_677
H28 C21 3.2729 no . 2_677
H28 H2 3.1355 no . 2_677
H28 H20 3.1298 no . 2_677
H28 H21 3.2007 no . 2_677
H28 H54 3.2633 no . 1_565
H30 C48 2.9780 no . 2_767
H30 C49 3.1689 no . 2_767
H30 H16B 3.2864 no . .
H30 H48 2.7570 no . 2_767
H30 H49 3.0650 no . 2_767
H30 H52 3.2587 no . 2_767
H31 C26 3.1659 no . 2_677
H31 C27 3.0717 no . 2_677
H31 C47 3.3252 no . 2_767
H31 C48 3.3260 no . 2_767
H31 H16B 3.2740 no . .
H31 H18 3.5233 no . .
H31 H26 2.6134 no . 2_677
H31 H27 2.4366 no . 2_677
H31 H47 3.5439 no . 2_767
H31 H48 3.5679 no . 2_767
H31 H52 2.9471 no . 2_767
H32 C2 3.0573 no . .
H32 C3 2.9253 no . .
H32 C26 3.3789 no . 2_677
H32 H2 3.1218 no . .
H32 H3 2.8836 no . .
H32 H4 2.7289 no . 2_777
H32 H26 2.8972 no . 2_677
H32 H27 3.3645 no . 2_677
H32 H53 3.5273 no . 2_767
H33 H4 3.5172 no . 2_777
H33 H15A 3.1294 no . .
H33 H20 3.3492 no . 1_655
H35A F1 2.6014 no . .
H35A F4 3.1688 no . .
H35A H15A 2.8627 no . .
H35A H15B 3.5501 no . .
H35A F6A 2.8616 no . .
H35B F1 3.3141 no . .
H35B C17 3.5081 no . 1_655
H35B C18 3.3758 no . 1_655
H35B C19 3.0619 no . 1_655
H35B C20 2.9110 no . 1_655
H35B C21 3.0608 no . 1_655
H35B C22 3.3469 no . 1_655
H35B H19 3.4756 no . 1_655
H35B H20 3.2695 no . 1_655
H35B H21 3.4985 no . 1_655
H36A C13 3.5727 no . 1_655
H36A C18 3.3609 no . 1_655
H36A H13A 3.3448 no . 1_655
H36A H13B 2.8967 no . 1_655
H36A H16A 3.3252 no . 1_655
H36A H18 3.4074 no . 1_655
H36B F1 2.6640 no . .
H36B C12 3.2224 no . 1_655
H36B C13 3.1414 no . 1_655
H36B H12A 2.7732 no . 1_655
H36B H12B 2.8955 no . 1_655
H36B H13A 2.9331 no . 1_655
H36B H13B 2.5633 no . 1_655
H37A F1 3.1991 no . .
H37A F6 2.9035 no . .
H37A O5 3.1795 no . .
H37A C15 2.9281 no . .
H37A H15A 2.6989 no . .
H37A H15B 2.5184 no . .
H37A F6A 2.6320 no . .
H37A F5A 3.5654 no . .
H37B P1 3.5795 no . .
H37B F1 2.8433 no . .
H37B F6 2.7238 no . .
H37B O4 3.1842 no . 2_776
H37B H11A 3.1690 no . 2_776
H37B H12B 3.1748 no . 1_655
H37B H14B 3.0854 no . 2_776
H37B F6A 2.9231 no . .
H37B F5A 2.7295 no . .
H38A Rb1 3.1641 no . 2_776
H38A O3 2.9436 no . 2_776
H38A O4 3.1128 no . 2_776
H38A C10 3.0638 no . 2_776
H38A C11 3.1727 no . 2_776
H38A H10B 2.3800 no . 2_776
H38A H11A 2.6396 no . 2_776
H38B F2 3.4174 no . 2_776
H38B F6 2.9862 no . 2_776
H38B O5 3.4598 no . .
H38B C14 3.4475 no . .
H38B H14A 3.4131 no . .
H38B H14B 2.9681 no . .
H38B H15B 3.2548 no . .
H39A F2 2.9516 no . 2_776
H39A F5 2.9903 no . 2_776
H39A F10 2.6109 no . 1_455
H39A F12 3.2549 no . 1_455
H39A C14 3.5651 no . .
H39A H14A 2.9114 no . .
H39A H14B 3.3696 no . .
H39A H15B 3.4404 no . .
H39A H41A 3.4045 no . 2_766
H39A F5A 3.4922 no . 2_776
H39B F2 2.6080 no . 2_776
H39B O2 3.1130 no . 2_776
H39B C10 3.5132 no . 2_776
H39B H9A 3.5913 no . 2_776
H39B H10B 2.7539 no . 2_776
H39B H41A 2.9744 no . 2_766
H40A F7 2.6718 no . 1_455
H40A F10 3.1286 no . 1_455
H40A O10 3.5524 no . 2_766
H40A C41 3.1587 no . 2_766
H40A C42 3.5526 no . 2_766
H40A H8B 3.2208 no . 1_545
H40A H40A 3.3811 no . 2_766
H40A H41A 2.3758 no . 2_766
H40A H42A 3.2372 no . 2_766
H40B F7 2.8354 no . 1_455
H40B F10 3.5097 no . 1_455
H40B F12 3.0237 no . 1_455
H40B H8B 3.2264 no . 1_545
H41A F2 3.3858 no . 1_545
H41A O10 3.5011 no . 2_766
H41A C39 3.3444 no . 2_766
H41A C40 3.0973 no . 2_766
H41A H8B 3.0613 no . 1_545
H41A H39A 3.4045 no . 2_766
H41A H39B 2.9744 no . 2_766
H41A H40A 2.3758 no . 2_766
H41A H41A 3.3513 no . 2_766
H41B C8 3.5672 no . 1_545
H41B H7A 3.2065 no . 1_545
H41B H7B 3.5886 no . 1_545
H41B H8B 2.8017 no . 1_545
H42A F7 3.1819 no . 2_866
H42A F10 2.9705 no . 2_866
H42A F11 3.0632 no . 2_866
H42A H9A 2.7781 no . 2_776
H42A H10A 3.2980 no . 1_645
H42A H40A 3.2372 no . 2_766
H42B P1 3.5656 no . 1_545
H42B F2 3.2309 no . 1_545
H42B F3 2.6910 no . 1_545
H42B F5 2.9280 no . 1_545
H42B F10 3.0341 no . 2_866
H42B H10A 3.3974 no . 1_645
H42B H11B 3.4186 no . 1_645
H42B F3A 2.3438 no . 1_545
H43A F3 2.6213 no . 1_545
H43A C24 3.4704 no . 1_645
H43A C25 3.0506 no . 1_645
H43A H24 3.5473 no . 1_645
H43A H25 2.8464 no . 1_645
H43A F3A 2.9435 no . 1_545
H43B F3 2.7391 no . 1_545
H43B O3 3.4897 no . 1_645
H43B C9 3.3459 no . 1_645
H43B C10 3.5772 no . 1_645
H43B C24 3.1876 no . 1_645
H43B C25 3.4230 no . 1_645
H43B H9B 2.4856 no . 1_645
H43B H10A 3.3477 no . 1_645
H43B H24 3.1133 no . 1_645
H43B H25 3.5150 no . 1_645
H43B F3A 2.6781 no . 1_545
H44A C9 3.4793 no . 1_645
H44A H8A 2.8958 no . 1_645
H44A H9B 2.5765 no . 1_645
H44A H55 3.1743 no . 1_655
H44B C23 3.1885 no . 1_645
H44B C24 3.0744 no . 1_645
H44B C25 2.9061 no . 1_645
H44B C26 2.8348 no . 1_645
H44B C27 2.9526 no . 1_645
H44B C28 3.1313 no . 1_645
H44B H9B 3.4229 no . 1_645
H44B H25 3.3904 no . 1_645
H44B H26 3.2833 no . 1_645
H44B H27 3.4408 no . 1_645
H46 C27 3.1328 no . 1_645
H46 C28 3.5176 no . 1_645
H46 C54 3.2877 no . 1_655
H46 C55 3.1096 no . 1_655
H46 H27 3.0267 no . 1_645
H46 H54 2.7883 no . 1_655
H46 H55 2.4277 no . 1_655
H47 C19 3.1178 no . 2_767
H47 C47 3.2610 no . 2_867
H47 C48 3.0398 no . 2_867
H47 C54 3.5117 no . 1_655
H47 H18 3.5498 no . 2_767
H47 H19 2.6102 no . 2_767
H47 H27 3.2399 no . 1_645
H47 H31 3.5439 no . 2_767
H47 H47 3.0245 no . 2_867
H47 H48 2.6110 no . 2_867
H47 H54 3.0348 no . 1_655
H47 H55 3.5558 no . 1_655
H48 C30 3.5830 no . 2_767
H48 C47 3.2351 no . 2_867
H48 C53 3.2324 no . 2_767
H48 C54 2.8940 no . 2_767
H48 C55 3.0714 no . 2_767
H48 C56 3.5641 no . 2_767
H48 H19 3.0893 no . 1_655
H48 H30 2.7570 no . 2_767
H48 H31 3.5679 no . 2_767
H48 H47 2.6110 no . 2_867
H48 H54 3.1201 no . 2_767
H48 H55 3.3813 no . 2_767
H49 C52 3.1304 no . 2_767
H49 C53 2.9390 no . 2_767
H49 C54 3.5699 no . 2_767
H49 H19 3.2618 no . 1_655
H49 H30 3.0650 no . 2_767
H49 H52 3.1970 no . 2_767
H49 H53 2.9259 no . 2_767
H52 C30 3.2448 no . 2_767
H52 C31 3.0356 no . 2_767
H52 H26 2.8729 no . 1_645
H52 H30 3.2587 no . 2_767
H52 H31 2.9471 no . 2_767
H52 H49 3.1970 no . 2_767
H53 C4 3.3125 no . 1_545
H53 C5 3.2070 no . 1_545
H53 C20 3.4836 no . 2_667
H53 C31 3.4303 no . 2_767
H53 C32 3.2451 no . 2_767
H53 C33 3.4156 no . 2_767
H53 H4 3.1401 no . 1_545
H53 H5 2.9694 no . 1_545
H53 H20 2.6437 no . 2_667
H53 H26 3.4944 no . 1_645
H53 H32 3.5273 no . 2_767
H53 H49 2.9259 no . 2_767
H54 C5 3.5796 no . 1_545
H54 C19 3.5311 no . 2_667
H54 C20 3.2781 no . 2_667
H54 C46 3.4723 no . 1_455
H54 C47 3.5976 no . 1_455
H54 H7B 3.2418 no . 1_545
H54 H19 3.1846 no . 2_667
H54 H20 2.7014 no . 2_667
H54 H28 3.2633 no . 1_545
H54 H46 2.7883 no . 1_455
H54 H47 3.0348 no . 1_455
H54 H48 3.1201 no . 2_767
H55 F7 3.5668 no . 1_455
H55 F9 2.7841 no . 1_455
H55 C8 3.4327 no . 1_545
H55 C46 3.0473 no . 1_455
H55 H7B 3.3217 no . 1_545
H55 H8A 2.7129 no . 1_545
H55 H8B 3.4747 no . 1_545
H55 H44A 3.1743 no . 1_455
H55 H46 2.4277 no . 1_455
H55 H47 3.5558 no . 1_455
H55 H48 3.3813 no . 2_767
H56 F7 3.1484 no . 1_455
H56 F9 3.3745 no . 1_455
H56 F12 2.5274 no . 1_455
H56 H8B 3.3852 no . 1_545
H56 H16B 3.4958 no . .
F4A H24 2.8941 no . 1_655
F4A H25 2.4589 no . 1_655
F3A H11B 2.7718 no . 1_655
F3A H12A 3.3172 no . 1_655
F3A H24 2.9643 no . 1_655
F3A H25 3.5648 no . 1_655
F3A H42B 2.3438 no . 1_565
F3A H43A 2.9435 no . 1_565
F3A H43B 2.6781 no . 1_565
F6A H35A 2.8616 no . .
F6A H37A 2.6320 no . .
F6A H37B 2.9231 no . .
F5A H11B 2.9619 no . 1_655
F5A H12A 3.3715 no . 1_655
F5A H12B 2.9700 no . 1_655
F5A H13A 3.5230 no . 2_776
F5A H14A 3.3707 no . 2_776
F5A H14B 2.4402 no . 2_776
F5A H37A 3.5654 no . .
F5A H37B 2.7295 no . .
F5A H39A 3.4922 no . 2_776

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_4+NaPF6
_database_code_depnum_ccdc_archive 'CCDC 2034460'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H33 As F6 Na O6 P'
_chemical_formula_sum            'C28 H33 As F6 Na O6 P'
_chemical_formula_weight         708.42
_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 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

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

_cell_length_a                   10.866(9)
_cell_length_b                   14.725(13)
_cell_length_c                   21.75(2)
_cell_angle_alpha                71.84(3)
_cell_angle_beta                 78.83(4)
_cell_angle_gamma                71.16(3)
_cell_volume                     3112(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4532
_cell_measurement_temperature    93
_cell_measurement_theta_max      54.971
_cell_measurement_theta_min      6.150
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30280
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.978
_diffrn_reflns_theta_min         3.035
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'XtaLAB mini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9410
_reflns_number_total             14299
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004  (Burla et al.,  2007)'
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         14299
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.1082
_refine_ls_restrained_S_all      1.044
_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)+(0.0407P)²+31.8865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2511
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C39-C40 \\sim C39A-C40
 with sigma of 0.02
 C41-C42A \\sim C41A-C42A
 with sigma of 0.02
 C40-C39A \\sim C40A-C39A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44
 with sigma of 0.02
 O10-C41 \\sim O10-C41A
 with sigma of 0.02
 O10-C40 \\sim O10-C40A
 with sigma of 0.02
 O12B-C44 \\sim O12B-C44A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42
 with sigma of 0.02
 C39-C40 \\sim C39-C40A
 with sigma of 0.02
 O11-C43 \\sim O11-C43A
 with sigma of 0.02
 C43-C44A \\sim C43A-C44A
 with sigma of 0.02
 C41-C42 \\sim C41-C42A
 with sigma of 0.02
 C43-C44 \\sim C43-C44A
 with sigma of 0.02
 O11-C42 \\sim O11-C42A
 with sigma of 0.02
 C44-O12A \\sim C44A-O12A
 with sigma of 0.02
 O8-C37 \\sim O8-C37A
 with sigma of 0.02
 C37-C38B \\sim C37A-C38B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C39A \\sim C39: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C40A \\sim C40: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C41A \\sim C41: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C44A \\sim C44: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C38B \\sim C38A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O9AB \\sim O9AA: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O9AB: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
O8 \\sim O8A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O11 \\sim O11A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O10 \\sim O10A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C37 \\sim C37A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C38B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
C37A \\sim C37: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F11B \\sim F11A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F8A \\sim F8B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F7A \\sim F7B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F12A \\sim F12B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C43A \\sim C43: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(O8) = Uanis(O8A)
Uanis(C45B) = Uanis(C45A)
4. Rigid body (RIGU) restrains
 C36, O8, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37A, O8A, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50A, C45A, C46A, C47A, C48A, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50B, C45B, C46B, C47B, C48B, C49B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9AB, C38A, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38B, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38B, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C42A, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O8)=Sof(O10)=Sof(O11)=Sof(O12B)=Sof(H36a)=Sof(H36b)=Sof(C37)=Sof(H37a)=
 Sof(H37b)=Sof(C39)=Sof(H39a)=Sof(H39b)=Sof(C40)=Sof(H40a)=Sof(H40b)=Sof(C41)=
 Sof(H41a)=Sof(H41b)=Sof(C44)=Sof(H44a)=Sof(H44b)=Sof(C50B)=Sof(C45B)=Sof(C46B)=
 Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48B)=Sof(C49B)=Sof(H49B)=
 Sof(As2A)=Sof(C43A)=Sof(H43c)=Sof(H43d)=Sof(C42A)=Sof(H42c)=Sof(H42d)=
 Sof(O9AB)=Sof(C38A)=Sof(H38c)=Sof(H38d)=1-FVAR(1)
 Sof(As2B)=Sof(H36c)=Sof(H36d)=Sof(C38B)=Sof(H38a)=Sof(H38b)=Sof(C42)=
 Sof(H42a)=Sof(H42b)=Sof(C43)=Sof(H43a)=Sof(H43b)=Sof(C50A)=Sof(C45A)=Sof(C46A)=
 Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=
 Sof(O12A)=Sof(C44A)=Sof(H44c)=Sof(H44d)=Sof(O8A)=Sof(O11A)=Sof(C41A)=Sof(H41c)=
 Sof(H41d)=Sof(O10A)=Sof(C39A)=Sof(H39c)=Sof(H39d)=Sof(C37A)=Sof(H37c)=
 Sof(H37d)=Sof(C40A)=Sof(H40c)=Sof(H40d)=Sof(O9AA)=FVAR(1)
 Sof(F7B)=Sof(F8B)=Sof(F11B)=Sof(F12B)=1-FVAR(2)
 Sof(F7A)=Sof(F11A)=Sof(F12A)=Sof(F8A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b),
 C38(H38e,H38f), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b),
  C35(H35a,H35b), C36(H36c,H36d), C36(H36a,H36b), C37(H37a,H37b), C38B(H38a,
 H38b), C39(H39a,H39b), C40(H40a,H40b), C41(H41a,H41b), C42(H42a,H42b),
 C43(H43a,H43b), C44(H44a,H44b), C44A(H44c,H44d), C43A(H43c,H43d), C42A(H42c,
 H42d), C41A(H41c,H41d), C39A(H39c,H39d), C37A(H37c,H37d), C40A(H40c,H40d),
 C38A(H38c,H38d)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C33(H33),
  C46B(H46B), C47B(H47B), C48B(H48B), C49B(H49B), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A), C31(H31)
6.c Fitted hexagon refined as free rotating group:
 C50B(C45B,C46B,C47B,C48B,C49B), C50A(C45A,C46A,C47A,C48A,C49A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.66734(8) 0.47837(5) 0.80534(4) 0.0316(2) Uani 1 1 d . . . . .
As2B As 0.9625(5) -0.0322(4) 0.7123(3) 0.0325(8) Uani 0.478(9) 1 d . . P A 2
P1 P 1.1467(2) 0.20575(14) 0.98932(10) 0.0376(5) Uani 1 1 d . . . . .
P2 P 0.3392(2) 0.24441(18) 0.58291(12) 0.0501(6) Uani 1 1 d . . . . .
Na1 Na 0.8326(3) 0.3326(2) 0.92782(14) 0.0370(7) Uani 1 1 d . . . . .
Na2 Na 0.6722(5) 0.1743(3) 0.54563(19) 0.0735(13) Uani 1 1 d . . . . .
F1 F 1.0151(6) 0.2022(6) 0.9693(3) 0.084(2) Uani 1 1 d . . . . .
F2 F 1.2745(7) 0.2154(6) 1.0079(4) 0.090(2) Uani 1 1 d . . . . .
F3 F 1.2274(5) 0.1728(4) 0.9267(2) 0.0518(12) Uani 1 1 d . . . . .
F4 F 1.0638(6) 0.2411(4) 1.0519(2) 0.0557(14) Uani 1 1 d . . . . .
F5 F 1.1121(7) 0.3204(4) 0.9475(3) 0.097(3) Uani 1 1 d . . . . .
F6 F 1.1744(6) 0.0942(4) 1.0304(3) 0.0680(16) Uani 1 1 d . . . . .
F7B F 0.4822(13) 0.225(2) 0.5912(13) 0.135(8) Uani 0.56(3) 1 d . U P A 3
F8B F 0.2143(18) 0.2143(14) 0.5874(8) 0.079(5) Uani 0.56(3) 1 d . U P A 4
F9 F 0.3845(9) 0.2423(5) 0.5097(3) 0.106(3) Uani 1 1 d . . . . .
F10 F 0.2969(7) 0.2491(4) 0.6565(3) 0.0747(18) Uani 1 1 d . . . . .
F11B F 0.254(3) 0.363(2) 0.5587(13) 0.083(6) Uani 0.56(3) 1 d . U P A 4
F12B F 0.362(3) 0.1234(14) 0.6041(11) 0.102(7) Uani 0.56(3) 1 d . U P A 3
O1 O 0.9589(5) 0.3769(3) 0.7865(2) 0.0347(11) Uani 1 1 d . . . . .
O2 O 0.8430(5) 0.2229(4) 0.8609(2) 0.0355(12) Uani 1 1 d . . . . .
O3 O 0.7008(6) 0.2135(4) 0.9786(3) 0.0489(15) Uani 1 1 d . . . . .
O4 O 0.6744(7) 0.3720(4) 1.0205(3) 0.0509(16) Uani 1 1 d . . . . .
O5 O 0.8576(5) 0.4720(4) 0.9610(3) 0.0364(12) Uani 1 1 d . . . . .
O6 O 0.7754(5) 0.6019(3) 0.8431(3) 0.0336(11) Uani 1 1 d . . . . .
O7 O 0.8402(6) -0.1453(4) 0.6708(3) 0.0470(15) Uani 1 1 d . . . . .
O8 O 0.6738(17) -0.009(2) 0.5620(11) 0.051(4) Uani 0.522(9) 1 d . U P A 1
O10 O 0.723(3) 0.2961(15) 0.4463(11) 0.090(7) Uani 0.522(9) 1 d . U P A 1
O11 O 0.740(5) 0.320(3) 0.559(3) 0.111(14) Uani 0.522(9) 1 d . U P A 1
O12B O 0.7836(15) 0.1369(8) 0.6445(7) 0.054(4) Uani 0.522(9) 1 d . . P A 1
C1 C 0.7862(8) 0.4901(5) 0.7235(3) 0.0323(15) Uani 1 1 d . . . . .
C2 C 0.7483(8) 0.5556(6) 0.6636(4) 0.0375(17) Uani 1 1 d . . . . .
H2 H 0.661627 0.598513 0.661805 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8330(9) 0.5598(6) 0.6067(4) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.804810 0.604532 0.566645 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9599(9) 0.4973(6) 0.6097(4) 0.0414(18) Uani 1 1 d . . . . .
H4 H 1.017838 0.497515 0.570838 0.050 Uiso 1 1 calc R U . . .
C5 C 1.0037(8) 0.4339(6) 0.6690(4) 0.0377(17) Uani 1 1 d . . . . .
H5 H 1.091525 0.393059 0.670755 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9163(8) 0.4315(5) 0.7258(4) 0.0338(16) Uani 1 1 d . . . . .
C7 C 1.0265(7) 0.2732(5) 0.7932(4) 0.0348(16) Uani 1 1 d . . . . .
H7A H 1.079383 0.247331 0.830465 0.042 Uiso 1 1 calc R U . . .
H7B H 1.086506 0.265721 0.753401 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9305(7) 0.2135(5) 0.8038(4) 0.0330(15) Uani 1 1 d . . . . .
H8A H 0.880194 0.237499 0.765701 0.040 Uiso 1 1 calc R U . . .
H8B H 0.978773 0.142536 0.808240 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8005(10) 0.1392(6) 0.8926(4) 0.050(2) Uani 1 1 d . . . . .
H9A H 0.871409 0.086823 0.916436 0.060 Uiso 1 1 calc R U . . .
H9B H 0.780534 0.113298 0.859875 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6828(8) 0.1612(6) 0.9387(4) 0.0415(18) Uani 1 1 d . . . . .
H10A H 0.606383 0.201297 0.914293 0.050 Uiso 1 1 calc R U . . .
H10B H 0.665119 0.098069 0.966030 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5917(8) 0.2414(6) 1.0235(4) 0.0415(18) Uani 1 1 d . . . . .
H11A H 0.566726 0.181853 1.052220 0.050 Uiso 1 1 calc R U . . .
H11B H 0.515951 0.287102 1.000118 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6324(10) 0.2922(7) 1.0625(4) 0.052(2) Uani 1 1 d . . . . .
H38E H 0.557768 0.316426 1.093074 0.063 Uiso 1 1 calc R U . . .
H38F H 0.704028 0.244618 1.088093 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7226(11) 0.4205(7) 1.0561(5) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.801728 0.374496 1.076518 0.069 Uiso 1 1 calc R U . . .
H13B H 0.655055 0.441256 1.090578 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7539(9) 0.5089(6) 1.0076(4) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.675793 0.552907 0.985456 0.053 Uiso 1 1 calc R U . . .
H14B H 0.782757 0.547267 1.029294 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9233(8) 0.5437(5) 0.9224(4) 0.0357(16) Uani 1 1 d . . . . .
H15A H 0.994983 0.511980 0.893382 0.043 Uiso 1 1 calc R U . . .
H15B H 0.963214 0.563581 0.951490 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8371(8) 0.6354(5) 0.8816(4) 0.0349(16) Uani 1 1 d . . . . .
H16A H 0.770455 0.672879 0.909544 0.042 Uiso 1 1 calc R U . . .
H16B H 0.889589 0.679346 0.853005 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6648(8) 0.6664(5) 0.8159(4) 0.0349(16) Uani 1 1 d . . . . .
C18 C 0.6240(8) 0.7683(5) 0.8099(4) 0.0400(18) Uani 1 1 d . . . . .
H18 H 0.674234 0.797799 0.824940 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5100(8) 0.8267(6) 0.7821(4) 0.0415(18) Uani 1 1 d . . . . .
H19 H 0.482872 0.896303 0.777829 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4352(8) 0.7849(6) 0.7603(4) 0.0430(18) Uani 1 1 d . . . . .
H20 H 0.356647 0.825373 0.741657 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4764(8) 0.6822(5) 0.7661(4) 0.0376(17) Uani 1 1 d . . . . .
H21 H 0.424667 0.653341 0.751591 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5921(7) 0.6217(5) 0.7927(3) 0.0305(14) Uani 1 1 d . . . . .
C23 C 0.5265(8) 0.4437(5) 0.7808(4) 0.0364(16) Uani 1 1 d . . . . .
C24 C 0.4462(8) 0.4047(5) 0.8334(4) 0.0413(18) Uani 1 1 d . . . . .
H24 H 0.458994 0.401762 0.876095 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3463(8) 0.3696(6) 0.8249(5) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.291644 0.343795 0.861376 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3286(10) 0.3729(7) 0.7632(5) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.260994 0.349971 0.756787 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4107(15) 0.4102(10) 0.7097(6) 0.092(5) Uani 1 1 d . . . . .
H27 H 0.401535 0.409638 0.667292 0.111 Uiso 1 1 calc R U . . .
C28 C 0.5058(12) 0.4481(9) 0.7191(5) 0.074(4) Uani 1 1 d . . . . .
H28 H 0.557083 0.477518 0.682380 0.088 Uiso 1 1 calc R U . . .
C29 C 1.0090(8) -0.1864(5) 0.7360(4) 0.0381(17) Uani 1 1 d . . . . .
C30 C 1.1098(8) -0.2557(6) 0.7715(4) 0.0387(17) Uani 1 1 d . . . . .
H30 H 1.161026 -0.233218 0.791123 0.046 Uiso 1 1 calc R U . . .
C32 C 1.0611(8) -0.3888(5) 0.7483(4) 0.0384(17) Uani 1 1 d . . . . .
H32 H 1.077933 -0.457994 0.753077 0.046 Uiso 1 1 calc R U . . .
C33 C 0.9633(8) -0.3219(5) 0.7119(4) 0.0394(18) Uani 1 1 d . . . . .
H33 H 0.914741 -0.344658 0.690965 0.047 Uiso 1 1 calc R U . . .
C34 C 0.9356(9) -0.2196(6) 0.7059(4) 0.0398(18) Uani 1 1 d . . . . .
C35 C 0.7539(10) -0.1734(6) 0.6432(5) 0.052(2) Uani 1 1 d . . . . .
H35A H 0.714129 -0.221880 0.676644 0.063 Uiso 1 1 calc R U . . .
H35B H 0.801785 -0.204110 0.607677 0.063 Uiso 1 1 calc R U . . .
C36 C 0.6501(11) -0.0788(7) 0.6171(5) 0.064(3) Uani 1 1 d . . . . .
H36C H 0.606526 -0.045479 0.651829 0.077 Uiso 0.478(9) 1 calc R U P A 2
H36D H 0.583374 -0.093344 0.599335 0.077 Uiso 0.478(9) 1 calc R U P A 2
H36A H 0.576360 -0.099086 0.610321 0.077 Uiso 0.522(9) 1 calc R U P A 1
H36B H 0.618075 -0.044962 0.652295 0.077 Uiso 0.522(9) 1 calc R U P A 1
C37 C 0.659(3) -0.0375(19) 0.5086(11) 0.078(7) Uani 0.522(9) 1 d . U P A 1
H37A H 0.566933 -0.014016 0.498821 0.094 Uiso 0.522(9) 1 calc R U P A 1
H37B H 0.691378 -0.110644 0.515729 0.094 Uiso 0.522(9) 1 calc R U P A 1
C38B C 0.686(5) 0.044(3) 0.446(2) 0.093(12) Uani 0.478(9) 1 d . U P A 2
H38A H 0.591363 0.049696 0.454949 0.112 Uiso 0.478(9) 1 calc R U P A 2
H38B H 0.718567 0.026687 0.403689 0.112 Uiso 0.478(9) 1 calc R U P A 2
C39 C 0.752(3) 0.177(2) 0.3917(10) 0.079(7) Uani 0.522(9) 1 d . U P A 1
H39A H 0.846278 0.149259 0.397103 0.095 Uiso 0.522(9) 1 calc R U P A 1
H39B H 0.738699 0.166316 0.350777 0.095 Uiso 0.522(9) 1 calc R U P A 1
C40 C 0.716(4) 0.276(3) 0.3859(14) 0.086(9) Uani 0.522(9) 1 d . U P A 1
H40A H 0.625786 0.305480 0.373485 0.103 Uiso 0.522(9) 1 calc R U P A 1
H40B H 0.774537 0.307040 0.350869 0.103 Uiso 0.522(9) 1 calc R U P A 1
C41 C 0.691(3) 0.4071(16) 0.4567(14) 0.072(8) Uani 0.522(9) 1 d . U P A 1
H41A H 0.741751 0.446429 0.422408 0.086 Uiso 0.522(9) 1 calc R U P A 1
H41B H 0.596573 0.442205 0.453475 0.086 Uiso 0.522(9) 1 calc R U P A 1
C42 C 0.809(3) 0.364(2) 0.5012(17) 0.081(9) Uani 0.478(9) 1 d . . P A 2
H42A H 0.767090 0.430850 0.508076 0.097 Uiso 0.478(9) 1 calc R U P A 2
H42B H 0.904711 0.353963 0.494977 0.097 Uiso 0.478(9) 1 calc R U P A 2
C43 C 0.777(3) 0.3094(16) 0.6243(11) 0.052(6) Uani 0.478(9) 1 d . U P A 2
H43A H 0.867263 0.282299 0.637339 0.063 Uiso 0.478(9) 1 calc R U P A 2
H43B H 0.749451 0.381539 0.621265 0.063 Uiso 0.478(9) 1 calc R U P A 2
C44 C 0.860(2) 0.2017(14) 0.6438(10) 0.070(6) Uani 0.522(9) 1 d . U P A 1
H44A H 0.831737 0.225170 0.683695 0.084 Uiso 0.522(9) 1 calc R U P A 1
H44B H 0.952986 0.162128 0.645625 0.084 Uiso 0.522(9) 1 calc R U P A 1
C50B C 0.8182(11) 0.0028(10) 0.7455(7) 0.034(4) Uani 0.522(9) 1 d G . P A 1
C45B C 0.7406(12) 0.0899(8) 0.7082(5) 0.039(3) Uani 0.522(9) 1 d G . P A 1
C46B C 0.6143(11) 0.1321(7) 0.7330(6) 0.046(3) Uani 0.522(9) 1 d G . P A 1
H46B H 0.561234 0.191649 0.707571 0.055 Uiso 0.522(9) 1 calc R U P A 1
C47B C 0.5656(10) 0.0872(9) 0.7951(6) 0.043(4) Uani 0.522(9) 1 d G . P A 1
H47B H 0.479298 0.116023 0.812063 0.052 Uiso 0.522(9) 1 calc R U P A 1
C48B C 0.6433(14) 0.0001(10) 0.8324(5) 0.042(4) Uani 0.522(9) 1 d G . P A 1
H48B H 0.609999 -0.030627 0.874809 0.050 Uiso 0.522(9) 1 calc R U P A 1
C49B C 0.7696(14) -0.0421(9) 0.8076(7) 0.035(4) Uani 0.522(9) 1 d G . P A 1
H49B H 0.822637 -0.101652 0.833065 0.042 Uiso 0.522(9) 1 calc R U P A 1
C51 C 1.0864(8) -0.0284(5) 0.7694(4) 0.0362(17) Uani 1 1 d . . . . .
C52 C 1.1770(8) 0.0273(5) 0.7403(4) 0.0382(17) Uani 1 1 d . . . . .
H52 H 1.188105 0.052042 0.694328 0.046 Uiso 1 1 calc R U . . .
C53 C 1.2503(7) 0.0461(5) 0.7787(4) 0.0377(17) Uani 1 1 d . . . . .
H53 H 1.311481 0.083198 0.758745 0.045 Uiso 1 1 calc R U . . .
C54 C 1.2340(7) 0.0110(5) 0.8455(4) 0.0409(19) Uani 1 1 d . . . . .
H54 H 1.282961 0.024855 0.871517 0.049 Uiso 1 1 calc R U . . .
C55 C 1.1461(8) -0.0446(5) 0.8749(4) 0.0360(16) Uani 1 1 d . . . . .
H55 H 1.135872 -0.069329 0.920965 0.043 Uiso 1 1 calc R U . . .
C56 C 1.0733(7) -0.0642(5) 0.8372(4) 0.0333(15) Uani 1 1 d . . . . .
H56 H 1.013699 -0.102401 0.857747 0.040 Uiso 1 1 calc R U . . .
As2A As 1.0022(5) -0.0491(3) 0.7068(3) 0.0375(10) Uani 0.522(9) 1 d . . P A 1
C50A C 0.7915(13) 0.0052(11) 0.7654(7) 0.034(4) Uani 0.478(9) 1 d G . P A 2
C45A C 0.7091(13) 0.0992(9) 0.7405(6) 0.039(3) Uani 0.478(9) 1 d G . P A 2
C46A C 0.5887(12) 0.1324(8) 0.7744(8) 0.055(5) Uani 0.478(9) 1 d G . P A 2
H46A H 0.532425 0.196661 0.757378 0.066 Uiso 0.478(9) 1 calc R U P A 2
C47A C 0.5506(10) 0.0715(10) 0.8333(7) 0.045(4) Uani 0.478(9) 1 d G . P A 2
H47A H 0.468356 0.094134 0.856444 0.054 Uiso 0.478(9) 1 calc R U P A 2
C48A C 0.6330(15) -0.0226(10) 0.8582(6) 0.033(4) Uani 0.478(9) 1 d G . P A 2
H48A H 0.606978 -0.064189 0.898420 0.040 Uiso 0.478(9) 1 calc R U P A 2
C49A C 0.7534(16) -0.0557(10) 0.8243(8) 0.035(4) Uani 0.478(9) 1 d G . P A 2
H49A H 0.809671 -0.119987 0.841329 0.042 Uiso 0.478(9) 1 calc R U P A 2
O12A O 0.7516(12) 0.1593(11) 0.6846(8) 0.054(4) Uani 0.478(9) 1 d . . P A 2
C31 C 1.1363(8) -0.3575(6) 0.7785(4) 0.0403(17) Uani 1 1 d . . . . .
H31 H 1.204024 -0.404420 0.803229 0.048 Uiso 1 1 calc R U . . .
C44A C 0.695(2) 0.2638(13) 0.6741(9) 0.051(5) Uani 0.478(9) 1 d . U P A 2
H44C H 0.605727 0.283718 0.660819 0.061 Uiso 0.478(9) 1 calc R U P A 2
H44D H 0.689330 0.283390 0.714415 0.061 Uiso 0.478(9) 1 calc R U P A 2
C43A C 0.852(4) 0.279(3) 0.5938(19) 0.139(13) Uani 0.522(9) 1 d . U P A 1
H43C H 0.928568 0.261392 0.562156 0.167 Uiso 0.522(9) 1 calc R U P A 1
H43D H 0.862663 0.332767 0.608485 0.167 Uiso 0.522(9) 1 calc R U P A 1
O8A O 0.7216(19) -0.013(2) 0.5634(12) 0.051(4) Uani 0.478(9) 1 d . U P A 2
C42A C 0.723(4) 0.398(2) 0.5188(16) 0.108(14) Uani 0.522(9) 1 d . . P A 1
H42C H 0.804208 0.418691 0.511833 0.130 Uiso 0.522(9) 1 calc R U P A 1
H42D H 0.653106 0.447412 0.537580 0.130 Uiso 0.522(9) 1 calc R U P A 1
O11A O 0.782(5) 0.297(3) 0.555(3) 0.096(11) Uani 0.478(9) 1 d . U P A 2
C41A C 0.773(5) 0.363(4) 0.447(2) 0.134(15) Uani 0.478(9) 1 d . U P A 2
H41C H 0.843414 0.313692 0.428211 0.161 Uiso 0.478(9) 1 calc R U P A 2
H41D H 0.766964 0.429124 0.415663 0.161 Uiso 0.478(9) 1 calc R U P A 2
O10A O 0.639(2) 0.3378(18) 0.4517(10) 0.076(6) Uani 0.478(9) 1 d . U P A 2
C39A C 0.654(4) 0.219(2) 0.3919(11) 0.085(8) Uani 0.478(9) 1 d . U P A 2
H39C H 0.561459 0.220326 0.394278 0.102 Uiso 0.478(9) 1 calc R U P A 2
H39D H 0.699227 0.205943 0.349971 0.102 Uiso 0.478(9) 1 calc R U P A 2
C37A C 0.761(3) -0.0330(17) 0.5004(12) 0.078(7) Uani 0.478(9) 1 d . U P A 2
H37C H 0.751554 -0.098892 0.503692 0.094 Uiso 0.478(9) 1 calc R U P A 2
H37D H 0.855295 -0.036867 0.488916 0.094 Uiso 0.478(9) 1 calc R U P A 2
C40A C 0.662(4) 0.313(2) 0.3960(13) 0.082(10) Uani 0.478(9) 1 d . U P A 2
H40C H 0.751069 0.317517 0.377297 0.098 Uiso 0.478(9) 1 calc R U P A 2
H40D H 0.600940 0.365843 0.366393 0.098 Uiso 0.478(9) 1 calc R U P A 2
O9AB O 0.682(4) 0.122(3) 0.4445(17) 0.067(7) Uani 0.522(9) 1 d . U P A 1
F7A F 0.458(2) 0.292(3) 0.5837(13) 0.110(9) Uani 0.44(3) 1 d . U P A 4
F11A F 0.323(5) 0.354(2) 0.566(2) 0.136(17) Uani 0.44(3) 1 d . U P A 3
F12A F 0.430(3) 0.1376(17) 0.6014(13) 0.106(12) Uani 0.44(3) 1 d . U P A 4
F8A F 0.200(2) 0.268(3) 0.5617(16) 0.138(13) Uani 0.44(3) 1 d . U P A 3
C38A C 0.751(5) 0.020(3) 0.4511(17) 0.104(13) Uani 0.522(9) 1 d . U P A 1
H38C H 0.839792 0.004288 0.464317 0.124 Uiso 0.522(9) 1 calc R U P A 1
H38D H 0.759488 0.001566 0.410095 0.124 Uiso 0.522(9) 1 calc R U P A 1
O9AA O 0.715(3) 0.141(3) 0.4449(16) 0.060(8) Uani 0.478(9) 1 d . U 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 Na1 3.275(4) . ?
As1 C1 1.983(8) . ?
As1 C22 1.952(7) . ?
As1 C23 1.970(8) . ?
As2B C29 2.075(9) . ?
As2B C51 2.025(10) . ?
As2B C50A 1.999(11) . ?
P1 F1 1.594(6) . ?
P1 F2 1.578(6) . ?
P1 F3 1.592(5) . ?
P1 F4 1.613(5) . ?
P1 F5 1.608(6) . ?
P1 F6 1.568(5) . ?
P2 Na2 3.434(7) . ?
P2 F7B 1.521(14) . ?
P2 F8B 1.536(14) . ?
P2 F9 1.579(7) . ?
P2 F10 1.593(6) . ?
P2 F11B 1.65(3) . ?
P2 F12B 1.641(18) . ?
P2 F7A 1.657(19) . ?
P2 F11A 1.50(3) . ?
P2 F12A 1.540(18) . ?
P2 F8A 1.57(2) . ?
Na1 F1 2.363(8) . ?
Na1 O2 2.453(6) . ?
Na1 O3 2.479(6) . ?
Na1 O4 2.469(7) . ?
Na1 O5 2.483(6) . ?
Na2 F7B 2.115(16) . ?
Na2 O8 2.60(3) . ?
Na2 O10 2.44(2) . ?
Na2 O11 2.58(5) . ?
Na2 O12B 2.497(12) . ?
Na2 O8A 2.56(3) . ?
Na2 O11A 2.54(6) . ?
Na2 O10A 2.60(2) . ?
Na2 O9AB 2.52(4) . ?
Na2 F7A 2.58(3) . ?
Na2 F12A 2.82(4) . ?
Na2 O9AA 2.32(4) . ?
O1 C6 1.393(9) . ?
O1 C7 1.439(8) . ?
O2 C8 1.425(8) . ?
O2 C9 1.387(9) . ?
O3 C10 1.401(9) . ?
O3 C11 1.419(9) . ?
O4 C38 1.394(9) . ?
O4 C13 1.457(10) . ?
O5 C14 1.449(9) . ?
O5 C15 1.425(8) . ?
O6 C16 1.443(8) . ?
O6 C17 1.372(9) . ?
O7 C34 1.381(9) . ?
O7 C35 1.427(10) . ?
O8 C36 1.36(3) . ?
O8 C37 1.41(3) . ?
O10 C40 1.45(4) . ?
O10 C41 1.64(3) . ?
O11 C43A 1.42(5) . ?
O11 C42A 1.20(4) . ?
O12B C44 1.449(18) . ?
O12B C45B 1.406(16) . ?
C1 C2 1.401(10) . ?
C1 C6 1.399(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.479(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C38 1.491(12) . ?
C38 H38E 0.9900 . ?
C38 H38F 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.487(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.499(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.392(10) . ?
C17 C22 1.418(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(11) . ?
C23 C24 1.389(11) . ?
C23 C28 1.381(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(11) . ?
C29 C34 1.399(10) . ?
C29 As2A 1.902(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(11) . ?
C32 C31 1.396(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.508(12) . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O8A 1.52(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38A 1.64(5) . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C38B C37A 1.52(4) . ?
C38B O9AA 1.56(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.35(4) . ?
C39 O9AB 1.42(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42A 1.42(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 O11A 1.33(6) . ?
C42 C41A 1.32(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44A 1.41(3) . ?
C43 O11A 1.56(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43A 1.30(3) . ?
C50B C45B 1.3900 . ?
C50B C49B 1.3900 . ?
C50B As2A 2.013(11) . ?
C45B C46B 1.3900 . ?
C46B H46B 0.9500 . ?
C46B C47B 1.3900 . ?
C47B H47B 0.9500 . ?
C47B C48B 1.3900 . ?
C48B H48B 0.9500 . ?
C48B C49B 1.3900 . ?
C49B H49B 0.9500 . ?
C51 C52 1.414(10) . ?
C51 C56 1.397(10) . ?
C51 As2A 1.926(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(10) . ?
C56 H56 0.9500 . ?
C50A C45A 1.3900 . ?
C50A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A O12A 1.361(18) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
O12A C44A 1.42(2) . ?
C31 H31 0.9500 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
O8A C37A 1.44(3) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A O10A 1.59(5) . ?
O10A C40A 1.33(3) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.45(4) . ?
C39A O9AA 1.43(4) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
O9AB C38A 1.43(5) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 As1 Na1 109.9(2) . . ?
C22 As1 Na1 123.5(2) . . ?
C22 As1 C1 95.0(3) . . ?
C22 As1 C23 100.9(3) . . ?
C23 As1 Na1 121.3(2) . . ?
C23 As1 C1 101.3(3) . . ?
C51 As2B C29 95.4(4) . . ?
C50A As2B C29 103.2(6) . . ?
C50A As2B C51 100.6(6) . . ?
F1 P1 F4 89.0(3) . . ?
F1 P1 F5 86.8(4) . . ?
F2 P1 F1 177.0(4) . . ?
F2 P1 F3 89.9(3) . . ?
F2 P1 F4 90.3(3) . . ?
F2 P1 F5 90.3(4) . . ?
F3 P1 F1 90.8(3) . . ?
F3 P1 F4 179.0(3) . . ?
F3 P1 F5 90.2(3) . . ?
F5 P1 F4 88.8(3) . . ?
F6 P1 F1 91.1(4) . . ?
F6 P1 F2 91.9(4) . . ?
F6 P1 F3 90.8(3) . . ?
F6 P1 F4 90.2(3) . . ?
F6 P1 F5 177.7(4) . . ?
F7B P2 Na2 22.8(8) . . ?
F7B P2 F9 87.4(9) . . ?
F7B P2 F10 91.1(9) . . ?
F7B P2 F12B 88.1(11) . . ?
F7B P2 F8A 170.2(15) . . ?
F8B P2 Na2 143.5(8) . . ?
F8B P2 F9 95.3(7) . . ?
F8B P2 F10 86.7(7) . . ?
F8B P2 F11B 88.9(11) . . ?
F8B P2 F7A 170.3(14) . . ?
F8B P2 F12A 96.1(19) . . ?
F9 P2 Na2 65.7(4) . . ?
F9 P2 F10 177.9(5) . . ?
F9 P2 F11B 90.2(10) . . ?
F9 P2 F12B 89.9(8) . . ?
F9 P2 F7A 91.3(9) . . ?
F10 P2 Na2 113.0(3) . . ?
F10 P2 F11B 89.1(10) . . ?
F10 P2 F12B 91.6(8) . . ?
F10 P2 F7A 86.6(8) . . ?
F11B P2 Na2 120.3(10) . . ?
F11B P2 F7A 83.9(18) . . ?
F12B P2 Na2 81.9(10) . . ?
F7A P2 Na2 46.2(11) . . ?
F11A P2 Na2 96.4(19) . . ?
F11A P2 F7B 89(3) . . ?
F11A P2 F9 91.6(16) . . ?
F11A P2 F10 86.9(16) . . ?
F11A P2 F12B 177(3) . . ?
F11A P2 F8A 89.2(19) . . ?
F12A P2 Na2 53.9(13) . . ?
F12A P2 F9 86.5(11) . . ?
F12A P2 F10 94.0(11) . . ?
F12A P2 F11B 174.2(18) . . ?
F12A P2 F7A 91.4(15) . . ?
F8A P2 Na2 148.2(10) . . ?
F8A P2 F9 82.9(11) . . ?
F8A P2 F10 98.5(11) . . ?
F8A P2 F12B 94(2) . . ?
F1 Na1 As1 150.47(19) . . ?
F1 Na1 O2 82.2(2) . . ?
F1 Na1 O3 87.0(3) . . ?
F1 Na1 O4 108.4(3) . . ?
F1 Na1 O5 101.2(2) . . ?
O2 Na1 As1 75.34(16) . . ?
O2 Na1 O3 66.64(19) . . ?
O2 Na1 O4 130.0(2) . . ?
O2 Na1 O5 160.8(2) . . ?
O3 Na1 As1 101.07(19) . . ?
O3 Na1 O5 132.1(2) . . ?
O4 Na1 As1 100.8(2) . . ?
O4 Na1 O3 65.4(2) . . ?
O4 Na1 O5 67.20(19) . . ?
O5 Na1 As1 94.34(16) . . ?
O10 Na2 O8 129.2(8) . . ?
O10 Na2 O11 63.1(14) . . ?
O10 Na2 O12B 120.3(7) . . ?
O10 Na2 O9AB 67.3(9) . . ?
O11 Na2 O8 158.0(10) . . ?
O12B Na2 O8 95.0(5) . . ?
O12B Na2 O11 64.3(10) . . ?
O12B Na2 O9AB 144.3(11) . . ?
O8A Na2 O10A 140.0(8) . . ?
O11A Na2 O8A 138.7(9) . . ?
O11A Na2 O10A 65.5(11) . . ?
O9AB Na2 O8 63.2(10) . . ?
O9AB Na2 O11 129.7(15) . . ?
F7A Na2 F12A 50.0(6) . . ?
O9AA Na2 O8A 71.5(10) . . ?
O9AA Na2 O11A 114.5(17) . . ?
O9AA Na2 O10A 68.6(10) . . ?
P1 F1 Na1 130.5(4) . . ?
P2 F7B Na2 141.1(13) . . ?
C6 O1 C7 115.9(5) . . ?
C8 O2 Na1 125.5(4) . . ?
C9 O2 Na1 116.0(5) . . ?
C9 O2 C8 113.7(5) . . ?
C10 O3 Na1 116.5(5) . . ?
C10 O3 C11 115.2(6) . . ?
C11 O3 Na1 117.4(4) . . ?
C38 O4 Na1 115.0(5) . . ?
C38 O4 C13 111.1(7) . . ?
C13 O4 Na1 111.4(5) . . ?
C14 O5 Na1 114.7(4) . . ?
C15 O5 Na1 125.9(4) . . ?
C15 O5 C14 113.6(5) . . ?
C17 O6 C16 118.1(5) . . ?
C34 O7 C35 118.4(6) . . ?
C36 O8 Na2 130.3(16) . . ?
C36 O8 C37 108(2) . . ?
C37 O8 Na2 119.1(16) . . ?
C40 O10 Na2 115.5(18) . . ?
C40 O10 C41 125(2) . . ?
C41 O10 Na2 112.6(16) . . ?
C43A O11 Na2 108(3) . . ?
C42A O11 Na2 122(4) . . ?
C42A O11 C43A 121(4) . . ?
C44 O12B Na2 117.3(10) . . ?
C45B O12B Na2 125.4(9) . . ?
C45B O12B C44 111.9(13) . . ?
C2 C1 As1 123.7(6) . . ?
C6 C1 As1 118.3(5) . . ?
C6 C1 C2 118.0(7) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.3(8) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(8) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(8) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(8) . . ?
C6 C5 H5 120.4 . . ?
O1 C6 C1 118.1(6) . . ?
O1 C6 C5 120.9(7) . . ?
C1 C6 C5 120.8(7) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 C8 110.7(6) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
O2 C8 C7 110.6(6) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 H9A 109.2 . . ?
O2 C9 H9B 109.2 . . ?
O2 C9 C10 112.0(6) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
O3 C10 C9 110.5(7) . . ?
O3 C10 H10A 109.6 . . ?
O3 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O3 C11 H11A 110.4 . . ?
O3 C11 H11B 110.4 . . ?
O3 C11 C38 106.7(6) . . ?
H11A C11 H11B 108.6 . . ?
C38 C11 H11A 110.4 . . ?
C38 C11 H11B 110.4 . . ?
O4 C38 C11 109.1(7) . . ?
O4 C38 H38E 109.9 . . ?
O4 C38 H38F 109.9 . . ?
C11 C38 H38E 109.9 . . ?
C11 C38 H38F 109.9 . . ?
H38E C38 H38F 108.3 . . ?
O4 C13 H13A 110.5 . . ?
O4 C13 H13B 110.5 . . ?
O4 C13 C14 106.4(7) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
O5 C14 C13 107.0(6) . . ?
O5 C14 H14A 110.3 . . ?
O5 C14 H14B 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
O5 C15 H15A 108.7 . . ?
O5 C15 H15B 108.7 . . ?
O5 C15 C16 114.3(6) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
O6 C16 C15 106.4(5) . . ?
O6 C16 H16A 110.4 . . ?
O6 C16 H16B 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
O6 C17 C18 124.6(7) . . ?
O6 C17 C22 114.8(6) . . ?
C18 C17 C22 120.7(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(7) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(7) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(8) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(7) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 As1 113.9(5) . . ?
C21 C22 As1 128.0(5) . . ?
C21 C22 C17 118.0(7) . . ?
C24 C23 As1 113.9(6) . . ?
C28 C23 As1 127.5(6) . . ?
C28 C23 C24 118.5(8) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(8) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(8) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(8) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(10) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 121.0(9) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 As2B 127.7(6) . . ?
C30 C29 C34 119.3(7) . . ?
C30 C29 As2A 120.6(6) . . ?
C34 C29 As2B 112.7(6) . . ?
C34 C29 As2A 117.6(6) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(7) . . ?
C31 C30 H30 119.5 . . ?
C33 C32 H32 119.3 . . ?
C33 C32 C31 121.5(7) . . ?
C31 C32 H32 119.3 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
O7 C34 C29 114.9(6) . . ?
O7 C34 C33 125.2(7) . . ?
C29 C34 C33 119.9(7) . . ?
O7 C35 H35A 110.5 . . ?
O7 C35 H35B 110.5 . . ?
O7 C35 C36 106.1(7) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
O8 C36 C35 122.4(12) . . ?
O8 C36 H36A 106.7 . . ?
O8 C36 H36B 106.7 . . ?
C35 C36 H36C 110.6 . . ?
C35 C36 H36D 110.6 . . ?
C35 C36 H36A 106.7 . . ?
C35 C36 H36B 106.7 . . ?
C35 C36 O8A 105.6(11) . . ?
H36C C36 H36D 108.7 . . ?
H36A C36 H36B 106.6 . . ?
O8A C36 H36C 110.6 . . ?
O8A C36 H36D 110.6 . . ?
O8 C37 H37A 111.7 . . ?
O8 C37 H37B 111.7 . . ?
O8 C37 C38A 101(2) . . ?
H37A C37 H37B 109.4 . . ?
C38A C37 H37A 111.7 . . ?
C38A C37 H37B 111.7 . . ?
H38A C38B H38B 109.2 . . ?
C37A C38B H38A 111.3 . . ?
C37A C38B H38B 111.3 . . ?
C37A C38B O9AA 102(3) . . ?
O9AA C38B H38A 111.3 . . ?
O9AA C38B H38B 111.3 . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C40 C39 O9AB 114(3) . . ?
O9AB C39 H39A 108.7 . . ?
O9AB C39 H39B 108.7 . . ?
O10 C40 H40A 109.3 . . ?
O10 C40 H40B 109.3 . . ?
C39 C40 O10 112(3) . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
O10 C41 H41A 109.8 . . ?
O10 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C42A C41 O10 110(2) . . ?
C42A C41 H41A 109.8 . . ?
C42A C41 H41B 109.8 . . ?
H42A C42 H42B 107.3 . . ?
O11A C42 H42A 108.0 . . ?
O11A C42 H42B 108.0 . . ?
C41A C42 H42A 108.0 . . ?
C41A C42 H42B 108.0 . . ?
C41A C42 O11A 117(4) . . ?
H43A C43 H43B 107.3 . . ?
C44A C43 H43A 108.1 . . ?
C44A C43 H43B 108.1 . . ?
C44A C43 O11A 117(3) . . ?
O11A C43 H43A 108.1 . . ?
O11A C43 H43B 108.1 . . ?
O12B C44 H44A 108.5 . . ?
O12B C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C43A C44 O12B 115(2) . . ?
C43A C44 H44A 108.5 . . ?
C43A C44 H44B 108.5 . . ?
C45B C50B C49B 120.0 . . ?
C45B C50B As2A 116.9(7) . . ?
C49B C50B As2A 123.0(7) . . ?
C50B C45B O12B 122.3(10) . . ?
C46B C45B O12B 117.6(10) . . ?
C46B C45B C50B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C48B C49B C50B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C52 C51 As2B 117.8(6) . . ?
C52 C51 As2A 113.0(6) . . ?
C56 C51 As2B 123.2(6) . . ?
C56 C51 C52 118.1(7) . . ?
C56 C51 As2A 128.8(6) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.5(8) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(7) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(7) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(7) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(7) . . ?
C55 C56 H56 119.5 . . ?
C29 As2A C50B 96.7(6) . . ?
C29 As2A C51 104.8(4) . . ?
C51 As2A C50B 95.8(6) . . ?
C45A C50A As2B 115.8(8) . . ?
C45A C50A C49A 120.0 . . ?
C49A C50A As2B 124.2(8) . . ?
C46A C45A C50A 120.0 . . ?
O12A C45A C50A 118.8(11) . . ?
O12A C45A C46A 121.2(11) . . ?
C45A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C45A O12A C44A 117.2(14) . . ?
C30 C31 C32 118.6(7) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C43 C44A O12A 106.2(17) . . ?
C43 C44A H44C 110.5 . . ?
C43 C44A H44D 110.5 . . ?
O12A C44A H44C 110.5 . . ?
O12A C44A H44D 110.5 . . ?
H44C C44A H44D 108.7 . . ?
O11 C43A H43C 107.1 . . ?
O11 C43A H43D 107.1 . . ?
C44 C43A O11 121(3) . . ?
C44 C43A H43C 107.1 . . ?
C44 C43A H43D 107.1 . . ?
H43C C43A H43D 106.8 . . ?
C36 O8A Na2 123.8(15) . . ?
C37A O8A Na2 107.3(17) . . ?
C37A O8A C36 120(2) . . ?
O11 C42A C41 120(4) . . ?
O11 C42A H42C 107.4 . . ?
O11 C42A H42D 107.4 . . ?
C41 C42A H42C 107.4 . . ?
C41 C42A H42D 107.4 . . ?
H42C C42A H42D 106.9 . . ?
C42 O11A Na2 118(4) . . ?
C42 O11A C43 122(4) . . ?
C43 O11A Na2 117(3) . . ?
C42 C41A H41C 107.9 . . ?
C42 C41A H41D 108.0 . . ?
C42 C41A O10A 117(4) . . ?
H41C C41A H41D 107.2 . . ?
O10A C41A H41C 107.9 . . ?
O10A C41A H41D 108.0 . . ?
C41A O10A Na2 101(2) . . ?
C40A O10A Na2 107.7(18) . . ?
C40A O10A C41A 97(3) . . ?
H39C C39A H39D 108.4 . . ?
C40A C39A H39C 110.0 . . ?
C40A C39A H39D 110.0 . . ?
O9AA C39A H39C 110.0 . . ?
O9AA C39A H39D 110.0 . . ?
O9AA C39A C40A 108(3) . . ?
C38B C37A H37C 108.5 . . ?
C38B C37A H37D 108.5 . . ?
O8A C37A C38B 115(2) . . ?
O8A C37A H37C 108.5 . . ?
O8A C37A H37D 108.5 . . ?
H37C C37A H37D 107.5 . . ?
O10A C40A C39A 123(3) . . ?
O10A C40A H40C 106.6 . . ?
O10A C40A H40D 106.6 . . ?
C39A C40A H40C 106.6 . . ?
C39A C40A H40D 106.6 . . ?
H40C C40A H40D 106.6 . . ?
C39 O9AB Na2 110(2) . . ?
C39 O9AB C38A 106(4) . . ?
C38A O9AB Na2 112(3) . . ?
P2 F7A Na2 106.2(15) . . ?
P2 F12A Na2 99.8(15) . . ?
C37 C38A H38C 111.3 . . ?
C37 C38A H38D 111.3 . . ?
O9AB C38A C37 102(3) . . ?
O9AB C38A H38C 111.3 . . ?
O9AB C38A H38D 111.3 . . ?
H38C C38A H38D 109.2 . . ?
C38B O9AA Na2 114(2) . . ?
C39A O9AA Na2 117(2) . . ?
C39A O9AA C38B 107(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 C1 C2 C3 -178.0(5) . . . . ?
As1 C1 C6 O1 -7.3(8) . . . . ?
As1 C1 C6 C5 177.6(5) . . . . ?
As1 C23 C24 C25 -175.5(6) . . . . ?
As1 C23 C28 C27 172.4(10) . . . . ?
As2B C29 C30 C31 -174.2(6) . . . . ?
As2B C29 C34 O7 -4.9(9) . . . . ?
As2B C29 C34 C33 174.2(6) . . . . ?
As2B C51 C52 C53 169.6(6) . . . . ?
As2B C51 C56 C55 -168.7(6) . . . . ?
As2B C50A C45A C46A -179.2(12) . . . . ?
As2B C50A C45A O12A -2.6(15) . . . . ?
As2B C50A C49A C48A 179.1(13) . . . . ?
Na1 O2 C8 C7 5.6(8) . . . . ?
Na1 O2 C9 C10 40.0(10) . . . . ?
Na1 O3 C10 C9 34.6(9) . . . . ?
Na1 O3 C11 C38 -39.1(8) . . . . ?
Na1 O4 C38 C11 -48.9(9) . . . . ?
Na1 O4 C13 C14 55.0(8) . . . . ?
Na1 O5 C14 C13 41.4(8) . . . . ?
Na1 O5 C15 C16 90.7(7) . . . . ?
Na2 O8 C36 C35 -115.1(13) . . . . ?
Na2 O8 C37 C38A 41(3) . . . . ?
Na2 O10 C40 C39 -33(4) . . . . ?
Na2 O10 C41 C42A 38(3) . . . . ?
Na2 O11 C43A C44 -43(6) . . . . ?
Na2 O11 C42A C41 -13(7) . . . . ?
Na2 O12B C44 C43A 6(4) . . . . ?
Na2 O12B C45B C50B 122.6(10) . . . . ?
Na2 O12B C45B C46B -55.7(13) . . . . ?
Na2 O8A C37A C38B -39(4) . . . . ?
Na2 O10A C40A C39A 22(5) . . . . ?
Na2 O9AB C38A C37 65(3) . . . . ?
F3 P1 F1 Na1 -107.6(5) . . . . ?
F4 P1 F1 Na1 71.4(5) . . . . ?
F5 P1 F1 Na1 -17.5(5) . . . . ?
F6 P1 F1 Na1 161.6(5) . . . . ?
F8B P2 F12A Na2 157.2(11) . . . . ?
F9 P2 F7B Na2 -17(3) . . . . ?
F9 P2 F7A Na2 -53.7(11) . . . . ?
F9 P2 F12A Na2 62.2(9) . . . . ?
F10 P2 F7B Na2 165(3) . . . . ?
F10 P2 F7A Na2 126.8(11) . . . . ?
F10 P2 F12A Na2 -115.7(9) . . . . ?
F11B P2 F7A Na2 -143.7(15) . . . . ?
F12B P2 F7B Na2 73(3) . . . . ?
O1 C7 C8 O2 -59.3(8) . . . . ?
O2 C9 C10 O3 -48.8(11) . . . . ?
O3 C11 C38 O4 56.5(9) . . . . ?
O4 C13 C14 O5 -63.0(9) . . . . ?
O5 C15 C16 O6 -55.0(8) . . . . ?
O6 C17 C18 C19 -179.5(7) . . . . ?
O6 C17 C22 As1 0.1(8) . . . . ?
O6 C17 C22 C21 178.2(6) . . . . ?
O7 C35 C36 O8 73.9(17) . . . . ?
O7 C35 C36 O8A 63.7(14) . . . . ?
O8 C37 C38A O9AB -67(3) . . . . ?
O10 C41 C42A O11 -16(6) . . . . ?
O12B C44 C43A O11 26(6) . . . . ?
O12B C45B C46B C47B 178.3(10) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
C2 C1 C6 O1 171.2(6) . . . . ?
C2 C1 C6 C5 -3.9(10) . . . . ?
C2 C3 C4 C5 -2.5(11) . . . . ?
C3 C4 C5 C6 2.1(11) . . . . ?
C4 C5 C6 O1 -173.8(6) . . . . ?
C4 C5 C6 C1 1.1(11) . . . . ?
C6 O1 C7 C8 -79.5(8) . . . . ?
C6 C1 C2 C3 3.5(10) . . . . ?
C7 O1 C6 C1 130.2(7) . . . . ?
C7 O1 C6 C5 -54.8(9) . . . . ?
C8 O2 C9 C10 -163.0(7) . . . . ?
C9 O2 C8 C7 -148.9(7) . . . . ?
C10 O3 C11 C38 177.8(7) . . . . ?
C11 O3 C10 C9 178.0(7) . . . . ?
C38 O4 C13 C14 -175.3(8) . . . . ?
C13 O4 C38 C11 -176.6(8) . . . . ?
C14 O5 C15 C16 -61.0(8) . . . . ?
C15 O5 C14 C13 -163.5(7) . . . . ?
C16 O6 C17 C18 15.3(11) . . . . ?
C16 O6 C17 C22 -165.3(6) . . . . ?
C17 O6 C16 C15 161.4(6) . . . . ?
C17 C18 C19 C20 0.4(13) . . . . ?
C18 C17 C22 As1 179.6(6) . . . . ?
C18 C17 C22 C21 -2.4(11) . . . . ?
C18 C19 C20 C21 -0.6(13) . . . . ?
C19 C20 C21 C22 -0.7(12) . . . . ?
C20 C21 C22 As1 179.9(6) . . . . ?
C20 C21 C22 C17 2.2(11) . . . . ?
C22 C17 C18 C19 1.1(12) . . . . ?
C23 C24 C25 C26 0.7(13) . . . . ?
C24 C23 C28 C27 -3.0(17) . . . . ?
C24 C25 C26 C27 0.6(15) . . . . ?
C25 C26 C27 C28 -3.1(19) . . . . ?
C26 C27 C28 C23 4(2) . . . . ?
C28 C23 C24 C25 0.5(13) . . . . ?
C29 C30 C31 C32 1.0(12) . . . . ?
C30 C29 C34 O7 -178.7(7) . . . . ?
C30 C29 C34 C33 0.4(12) . . . . ?
C32 C33 C34 O7 180.0(8) . . . . ?
C32 C33 C34 C29 1.1(12) . . . . ?
C33 C32 C31 C30 0.5(12) . . . . ?
C34 O7 C35 C36 171.8(8) . . . . ?
C34 C29 C30 C31 -1.4(12) . . . . ?
C35 O7 C34 C29 -174.9(8) . . . . ?
C35 O7 C34 C33 6.2(13) . . . . ?
C35 C36 O8A Na2 -139.2(10) . . . . ?
C35 C36 O8A C37A 77.3(19) . . . . ?
C36 O8 C37 C38A -155(2) . . . . ?
C36 O8A C37A C38B 110(3) . . . . ?
C37 O8 C36 C35 84.1(19) . . . . ?
C39 O9AB C38A C37 -176(2) . . . . ?
C40 O10 C41 C42A -172(3) . . . . ?
C40 C39 O9AB Na2 -46(4) . . . . ?
C40 C39 O9AB C38A -168(3) . . . . ?
C41 O10 C40 C39 178(3) . . . . ?
C42 C41A O10A Na2 -51(5) . . . . ?
C42 C41A O10A C40A -161(4) . . . . ?
C44 O12B C45B C50B -84.3(16) . . . . ?
C44 O12B C45B C46B 97.5(15) . . . . ?
C50B C45B C46B C47B 0.0 . . . . ?
C45B O12B C44 C43A -149(3) . . . . ?
C45B C50B C49B C48B 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C49B C50B C45B O12B -178.2(11) . . . . ?
C49B C50B C45B C46B 0.0 . . . . ?
C51 C52 C53 C54 -0.5(11) . . . . ?
C52 C51 C56 C55 0.7(11) . . . . ?
C52 C53 C54 C55 1.0(11) . . . . ?
C53 C54 C55 C56 -0.7(11) . . . . ?
C54 C55 C56 C51 -0.2(11) . . . . ?
C56 C51 C52 C53 -0.4(11) . . . . ?
As2A C29 C30 C31 -163.0(7) . . . . ?
As2A C29 C34 O7 -16.5(10) . . . . ?
As2A C29 C34 C33 162.5(7) . . . . ?
As2A C50B C45B O12B 4.3(12) . . . . ?
As2A C50B C45B C46B -177.5(10) . . . . ?
As2A C50B C49B C48B 177.3(11) . . . . ?
As2A C51 C52 C53 -177.7(6) . . . . ?
As2A C51 C56 C55 177.6(6) . . . . ?
C50A C45A C46A C47A 0.0 . . . . ?
C50A C45A O12A C44A -155.0(14) . . . . ?
C45A C50A C49A C48A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C45A O12A C44A C43 164.2(16) . . . . ?
C46A C45A O12A C44A 22(2) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C49A C50A C45A C46A 0.0 . . . . ?
C49A C50A C45A O12A 176.6(13) . . . . ?
O12A C45A C46A C47A -176.5(13) . . . . ?
C31 C32 C33 C34 -1.5(13) . . . . ?
C44A C43 O11A Na2 -10(3) . . . . ?
C44A C43 O11A C42 152(4) . . . . ?
C43A O11 C42A C41 131(6) . . . . ?
C42A O11 C43A C44 169(5) . . . . ?
O11A C42 C41A O10A 36(6) . . . . ?
O11A C43 C44A O12A 68(3) . . . . ?
C41A C42 O11A Na2 2(6) . . . . ?
C41A C42 O11A C43 -160(4) . . . . ?
C41A O10A C40A C39A 126(4) . . . . ?
C37A C38B O9AA Na2 -52(4) . . . . ?
C37A C38B O9AA C39A 177(3) . . . . ?
C40A C39A O9AA Na2 42(4) . . . . ?
C40A C39A O9AA C38B 171(3) . . . . ?
O9AB C39 C40 O10 54(4) . . . . ?
F7A P2 F12A Na2 -29.0(13) . . . . ?
F11A P2 F7B Na2 -108(3) . . . . ?
F12A P2 F7A Na2 32.9(15) . . . . ?
O9AA C38B C37A O8A 60(4) . . . . ?
O9AA C39A C40A O10A -43(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 7.1 0.7 ?
2 0.500 0.000 0.000 23.1 2.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a glass fibre'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[AuCl(2)]
_database_code_depnum_ccdc_archive 'CCDC 2034881'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C25 H27 As Au Cl3 O4'
_chemical_formula_moiety         'C25 H27 As Au Cl3 O4'
_chemical_formula_weight         769.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.789(10)
_cell_length_b                   8.990(5)
_cell_length_c                   18.133(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.208(7)
_cell_angle_gamma                90.0000
_cell_volume                     2709(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4417
_cell_measurement_theta_min      8.10
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488.00
_exptl_absorpt_coefficient_mu    6.987
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            26877
_diffrn_reflns_av_R_equivalents  0.1520
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         8.084
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6040
_reflns_number_gt                3856
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2032
_refine_ls_wR_factor_gt          0.1804
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6040
_refine_ls_number_parameters     307
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0796P)²+5.3586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.36
_refine_diff_density_min         -2.49
_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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.23668(3) 0.20499(5) 0.71772(3) 0.0449(2) Uani 1 4 d . . .
As1 As 0.15206(7) 0.34165(13) 0.62944(7) 0.0414(3) Uani 1 4 d . . .
Cl1 Cl 0.3162(2) 0.0704(4) 0.8053(2) 0.0683(9) Uani 1 4 d . . .
Cl31 Cl 0.3742(6) 0.6442(12) 0.4559(4) 0.164(3) Uani 1 4 d . . .
Cl32 Cl 0.4553(7) 0.8391(10) 0.5664(6) 0.181(4) Uani 1 4 d . . .
O9 O 0.2263(5) 0.5704(9) 0.7371(5) 0.050(2) Uani 1 4 d . . .
O19 O 0.3984(7) 0.5770(14) 0.7340(7) 0.085(3) Uani 1 4 d . . .
O29 O 0.2736(6) 0.2778(11) 0.5382(6) 0.064(3) Uani 1 4 d . . .
O30 O 0.4198(7) 0.3686(11) 0.6192(7) 0.077(3) Uani 1 4 d . . .
C2 C 0.2116(11) 0.8402(16) 0.5823(10) 0.074(4) Uani 1 4 d . . .
C3 C 0.402(2) 0.679(2) 0.5470(13) 0.123(9) Uani 1 4 d . . .
C4 C 0.1351(8) 0.2515(14) 0.5316(7) 0.048(3) Uani 1 4 d . . .
C5 C 0.0437(7) 0.3529(13) 0.6553(7) 0.045(3) Uani 1 4 d . . .
C6 C 0.2039(8) 0.2308(12) 0.4963(7) 0.046(3) Uani 1 4 d . . .
C7 C 0.0609(9) 0.2035(14) 0.4958(8) 0.053(3) Uani 1 4 d . . .
C8 C 0.2149(8) 0.6348(13) 0.6673(8) 0.049(3) Uani 1 4 d . . .
C10 C -0.1072(8) 0.3668(15) 0.6951(8) 0.057(3) Uani 1 4 d . . .
C11 C 0.2886(9) 0.6229(15) 0.7961(8) 0.059(3) Uani 1 4 d . . .
C12 C 0.1752(12) 0.7522(19) 0.5271(12) 0.080(5) Uani 1 4 d . . .
C13 C 0.1797(7) 0.5468(11) 0.6097(7) 0.044(3) Uani 1 4 d . . .
C14 C 0.2313(10) 0.7828(13) 0.6553(10) 0.064(4) Uani 1 4 d . . .
C15 C 0.1958(10) 0.1666(16) 0.4274(8) 0.061(4) Uani 1 4 d . . .
C16 C -0.0811(8) 0.4786(16) 0.6530(9) 0.061(4) Uani 1 4 d . . .
C17 C -0.0050(8) 0.4740(14) 0.6328(7) 0.053(3) Uani 1 4 d . . .
C18 C 0.1586(8) 0.6056(14) 0.5401(8) 0.054(3) Uani 1 4 d . . .
C20 C 0.1238(12) 0.1182(15) 0.3934(9) 0.072(4) Uani 1 4 d . . .
C21 C -0.0590(11) 0.251(2) 0.7159(11) 0.079(5) Uani 1 4 d . . .
C22 C 0.4072(9) 0.2256(16) 0.5898(10) 0.064(4) Uani 1 4 d . . .
C23 C 0.0180(9) 0.2450(16) 0.6978(9) 0.061(3) Uani 1 4 d . . .
C24 C 0.3505(11) 0.2309(19) 0.5187(11) 0.074(5) Uani 1 4 d . . .
C25 C 0.0544(10) 0.1373(17) 0.4260(10) 0.072(4) Uani 1 4 d . . .
C26 C 0.4712(13) 0.505(3) 0.7273(13) 0.101(6) Uani 1 4 d . . .
C27 C 0.4623(12) 0.364(3) 0.6988(15) 0.109(7) Uani 1 4 d . . .
C28 C 0.3621(9) 0.5371(17) 0.7981(9) 0.064(4) Uani 1 4 d . . .
H2 H 0.22371 0.93841 0.57224 0.0889 Uiso 1 4 calc R . .
H3A H 0.434 0.59668 0.5689 0.1471 Uiso 1 4 calc R . .
H3B H 0.35385 0.68435 0.57091 0.1471 Uiso 1 4 calc R . .
H7 H 0.01524 0.21572 0.5188 0.0640 Uiso 1 4 calc R . .
H10 H -0.1582 0.37153 0.70925 0.0684 Uiso 1 4 calc R . .
H11A H 0.29992 0.7269 0.78768 0.0707 Uiso 1 4 calc R . .
H11B H 0.26919 0.61506 0.84382 0.0707 Uiso 1 4 calc R . .
H12 H 0.16126 0.79139 0.47954 0.0965 Uiso 1 4 calc R . .
H14 H 0.2547 0.84305 0.6942 0.0773 Uiso 1 4 calc R . .
H15 H 0.2409 0.15613 0.4034 0.0731 Uiso 1 4 calc R . .
H16 H -0.11494 0.55815 0.63797 0.0738 Uiso 1 4 calc R . .
H17 H 0.01322 0.55009 0.60471 0.0631 Uiso 1 4 calc R . .
H18 H 0.13301 0.54664 0.5017 0.0651 Uiso 1 4 calc R . .
H20 H 0.12049 0.07129 0.3474 0.0860 Uiso 1 4 calc R . .
H21 H -0.07772 0.17339 0.74283 0.0945 Uiso 1 4 calc R . .
H22A H 0.38523 0.16246 0.62532 0.0771 Uiso 1 4 calc R . .
H22B H 0.45813 0.18335 0.58078 0.0771 Uiso 1 4 calc R . .
H23 H 0.05206 0.16688 0.71488 0.0728 Uiso 1 4 calc R . .
H24A H 0.36925 0.30111 0.48435 0.0890 Uiso 1 4 calc R . .
H24B H 0.34582 0.13362 0.49533 0.0890 Uiso 1 4 calc R . .
H25 H 0.00473 0.10629 0.40163 0.0863 Uiso 1 4 calc R . .
H26A H 0.50052 0.56429 0.69545 0.1209 Uiso 1 4 calc R . .
H26B H 0.50343 0.50041 0.77612 0.1209 Uiso 1 4 calc R . .
H27A H 0.4313 0.30426 0.72906 0.1303 Uiso 1 4 calc R . .
H27B H 0.51478 0.31792 0.69999 0.1303 Uiso 1 4 calc R . .
H28A H 0.39852 0.5589 0.84327 0.0769 Uiso 1 4 calc R . .
H28B H 0.34999 0.43152 0.79725 0.0769 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 As1 2.3326(15) yes . .
Au1 Cl1 2.272(4) yes . .
As1 C4 1.935(13) yes . .
As1 C5 1.945(13) yes . .
As1 C13 1.948(11) yes . .
Cl31 C3 1.68(2) yes . .
Cl32 C3 1.70(3) yes . .
O9 C8 1.380(16) yes . .
O9 C11 1.463(16) yes . .
O19 C26 1.40(3) yes . .
O19 C28 1.43(2) yes . .
O29 C6 1.368(15) yes . .
O29 C24 1.45(2) yes . .
O30 C22 1.396(18) yes . .
O30 C27 1.52(3) yes . .
C2 C12 1.35(2) yes . .
C2 C14 1.42(2) yes . .
C4 C6 1.410(19) yes . .
C4 C7 1.389(18) yes . .
C5 C17 1.388(17) yes . .
C5 C23 1.35(2) yes . .
C6 C15 1.364(19) yes . .
C7 C25 1.39(2) yes . .
C8 C13 1.376(17) yes . .
C8 C14 1.382(17) yes . .
C10 C16 1.37(2) yes . .
C10 C21 1.34(2) yes . .
C11 C28 1.45(2) yes . .
C12 C18 1.37(2) yes . .
C13 C18 1.367(18) yes . .
C15 C20 1.35(2) yes . .
C16 C17 1.38(2) yes . .
C20 C25 1.39(3) yes . .
C21 C23 1.38(2) yes . .
C22 C24 1.49(2) yes . .
C26 C27 1.37(4) yes . .
C2 H2 0.930 no . .
C3 H3A 0.970 no . .
C3 H3B 0.970 no . .
C7 H7 0.930 no . .
C10 H10 0.930 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22A 0.970 no . .
C22 H22B 0.970 no . .
C23 H23 0.930 no . .
C24 H24A 0.970 no . .
C24 H24B 0.970 no . .
C25 H25 0.930 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Au1 Cl1 178.43(11) yes . . .
Au1 As1 C4 113.8(4) yes . . .
Au1 As1 C5 111.1(4) yes . . .
Au1 As1 C13 119.2(3) yes . . .
C4 As1 C5 102.9(5) yes . . .
C4 As1 C13 103.6(5) yes . . .
C5 As1 C13 104.5(5) yes . . .
C8 O9 C11 121.7(10) yes . . .
C26 O19 C28 115.5(14) yes . . .
C6 O29 C24 119.7(11) yes . . .
C22 O30 C27 111.2(13) yes . . .
C12 C2 C14 120.0(14) yes . . .
Cl31 C3 Cl32 115.2(16) yes . . .
As1 C4 C6 116.7(9) yes . . .
As1 C4 C7 124.2(11) yes . . .
C6 C4 C7 119.0(12) yes . . .
As1 C5 C17 120.1(10) yes . . .
As1 C5 C23 119.2(10) yes . . .
C17 C5 C23 120.7(13) yes . . .
O29 C6 C4 113.4(11) yes . . .
O29 C6 C15 127.2(13) yes . . .
C4 C6 C15 119.4(12) yes . . .
C4 C7 C25 120.4(14) yes . . .
O9 C8 C13 116.4(10) yes . . .
O9 C8 C14 122.9(12) yes . . .
C13 C8 C14 120.5(13) yes . . .
C16 C10 C21 119.9(15) yes . . .
O9 C11 C28 111.3(11) yes . . .
C2 C12 C18 121.1(17) yes . . .
As1 C13 C8 119.5(9) yes . . .
As1 C13 C18 119.9(9) yes . . .
C8 C13 C18 120.4(11) yes . . .
C2 C14 C8 118.2(13) yes . . .
C6 C15 C20 121.3(15) yes . . .
C10 C16 C17 120.5(13) yes . . .
C5 C17 C16 118.3(13) yes . . .
C12 C18 C13 119.8(13) yes . . .
C15 C20 C25 121.1(15) yes . . .
C10 C21 C23 120.7(17) yes . . .
O30 C22 C24 110.1(13) yes . . .
C5 C23 C21 119.7(14) yes . . .
O29 C24 C22 106.2(14) yes . . .
C7 C25 C20 118.6(15) yes . . .
O19 C26 C27 114.2(18) yes . . .
O30 C27 C26 110.1(19) yes . . .
O19 C28 C11 107.7(12) yes . . .
C12 C2 H2 119.994 no . . .
C14 C2 H2 119.998 no . . .
Cl31 C3 H3A 108.462 no . . .
Cl31 C3 H3B 108.468 no . . .
Cl32 C3 H3A 108.471 no . . .
Cl32 C3 H3B 108.481 no . . .
H3A C3 H3B 107.496 no . . .
C4 C7 H7 119.777 no . . .
C25 C7 H7 119.792 no . . .
C16 C10 H10 120.027 no . . .
C21 C10 H10 120.026 no . . .
O9 C11 H11A 109.376 no . . .
O9 C11 H11B 109.370 no . . .
C28 C11 H11A 109.382 no . . .
C28 C11 H11B 109.374 no . . .
H11A C11 H11B 107.989 no . . .
C2 C12 H12 119.473 no . . .
C18 C12 H12 119.475 no . . .
C2 C14 H14 120.902 no . . .
C8 C14 H14 120.910 no . . .
C6 C15 H15 119.332 no . . .
C20 C15 H15 119.338 no . . .
C10 C16 H16 119.744 no . . .
C17 C16 H16 119.743 no . . .
C5 C17 H17 120.834 no . . .
C16 C17 H17 120.845 no . . .
C12 C18 H18 120.092 no . . .
C13 C18 H18 120.107 no . . .
C15 C20 H20 119.430 no . . .
C25 C20 H20 119.427 no . . .
C10 C21 H21 119.637 no . . .
C23 C21 H21 119.658 no . . .
O30 C22 H22A 109.647 no . . .
O30 C22 H22B 109.645 no . . .
C24 C22 H22A 109.634 no . . .
C24 C22 H22B 109.633 no . . .
H22A C22 H22B 108.150 no . . .
C5 C23 H23 120.133 no . . .
C21 C23 H23 120.121 no . . .
O29 C24 H24A 110.482 no . . .
O29 C24 H24B 110.480 no . . .
C22 C24 H24A 110.478 no . . .
C22 C24 H24B 110.490 no . . .
H24A C24 H24B 108.662 no . . .
C7 C25 H25 120.681 no . . .
C20 C25 H25 120.679 no . . .
O19 C26 H26A 108.700 no . . .
O19 C26 H26B 108.713 no . . .
C27 C26 H26A 108.701 no . . .
C27 C26 H26B 108.707 no . . .
H26A C26 H26B 107.618 no . . .
O30 C27 H27A 109.644 no . . .
O30 C27 H27B 109.637 no . . .
C26 C27 H27A 109.629 no . . .
C26 C27 H27B 109.632 no . . .
H27A C27 H27B 108.157 no . . .
O19 C28 H28A 110.156 no . . .
O19 C28 H28B 110.157 no . . .
C11 C28 H28A 110.161 no . . .
C11 C28 H28B 110.159 no . . .
H28A C28 H28B 108.462 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 As1 C4 C6 -60.9(9) no . . . .
Au1 As1 C4 C7 117.3(8) no . . . .
Au1 As1 C5 C17 151.7(7) no . . . .
Au1 As1 C5 C23 -25.7(9) no . . . .
Au1 As1 C13 C8 -36.3(10) no . . . .
Au1 As1 C13 C18 148.6(6) no . . . .
C4 As1 C5 C17 -86.1(9) no . . . .
C4 As1 C5 C23 96.5(9) no . . . .
C5 As1 C4 C6 178.7(8) no . . . .
C5 As1 C4 C7 -3.1(10) no . . . .
C4 As1 C13 C8 -164.0(8) no . . . .
C4 As1 C13 C18 20.9(10) no . . . .
C13 As1 C4 C6 70.1(9) no . . . .
C13 As1 C4 C7 -111.7(9) no . . . .
C5 As1 C13 C8 88.6(8) no . . . .
C5 As1 C13 C18 -86.5(9) no . . . .
C13 As1 C5 C17 21.9(9) no . . . .
C13 As1 C5 C23 -155.5(8) no . . . .
C8 O9 C11 C28 -94.4(12) no . . . .
C11 O9 C8 C13 155.3(10) no . . . .
C11 O9 C8 C14 -29.9(17) no . . . .
C26 O19 C28 C11 179.3(13) no . . . .
C28 O19 C26 C27 80(2) no . . . .
C6 O29 C24 C22 -150.0(10) no . . . .
C24 O29 C6 C4 164.5(11) no . . . .
C24 O29 C6 C15 -14.4(18) no . . . .
C22 O30 C27 C26 -177.7(13) no . . . .
C27 O30 C22 C24 167.8(13) no . . . .
C12 C2 C14 C8 2(3) no . . . .
C14 C2 C12 C18 -2(3) no . . . .
As1 C4 C6 O29 0.5(13) no . . . .
As1 C4 C6 C15 179.5(7) no . . . .
As1 C4 C7 C25 -178.8(7) no . . . .
C6 C4 C7 C25 -0.6(17) no . . . .
C7 C4 C6 O29 -177.8(10) no . . . .
C7 C4 C6 C15 1.2(17) no . . . .
As1 C5 C17 C16 -179.2(7) no . . . .
As1 C5 C23 C21 -179.3(8) no . . . .
C17 C5 C23 C21 3(2) no . . . .
C23 C5 C17 C16 -1.9(18) no . . . .
O29 C6 C15 C20 176.6(10) no . . . .
C4 C6 C15 C20 -2.2(19) no . . . .
C4 C7 C25 C20 1(2) no . . . .
O9 C8 C13 As1 -1.8(16) no . . . .
O9 C8 C13 C18 173.3(10) no . . . .
O9 C8 C14 C2 -175.2(11) no . . . .
C13 C8 C14 C2 -1(2) no . . . .
C14 C8 C13 As1 -176.7(11) no . . . .
C14 C8 C13 C18 -2(2) no . . . .
C16 C10 C21 C23 2(2) no . . . .
C21 C10 C16 C17 -1(2) no . . . .
O9 C11 C28 O19 71.6(14) no . . . .
C2 C12 C18 C13 -1(3) no . . . .
As1 C13 C18 C12 177.4(8) no . . . .
C8 C13 C18 C12 2.3(19) no . . . .
C6 C15 C20 C25 3(2) no . . . .
C10 C16 C17 C5 1(2) no . . . .
C15 C20 C25 C7 -2(2) no . . . .
C10 C21 C23 C5 -4(3) no . . . .
O30 C22 C24 O29 -66.0(16) no . . . .
O19 C26 C27 O30 64(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 O9 3.311(8) no . .
Au1 O29 3.463(11) no . .
As1 O9 2.984(8) no . .
As1 O29 2.864(10) no . .
O9 O19 2.899(14) no . .
O19 O30 2.860(18) no . .
O19 C8 3.187(17) no . .
O19 C14 3.490(19) no . .
O29 O30 2.796(14) no . .
O29 C13 3.256(15) no . .
O29 C18 3.527(16) no . .
C2 C13 2.750(18) no . .
C4 C18 3.209(18) no . .
C4 C20 2.76(2) no . .
C5 C7 3.239(19) no . .
C5 C10 2.734(19) no . .
C6 C13 3.565(17) no . .
C6 C18 3.570(17) no . .
C6 C22 3.589(19) no . .
C6 C25 2.78(2) no . .
C7 C15 2.75(2) no . .
C8 C12 2.75(2) no . .
C8 C28 3.290(19) no . .
C11 C14 2.97(2) no . .
C13 C17 3.254(18) no . .
C14 C18 2.77(2) no . .
C15 C24 2.93(2) no . .
C16 C23 2.73(2) no . .
C17 C21 2.74(2) no . .
C22 C26 3.59(3) no . .
C27 C28 3.06(3) no . .
Cl1 Cl31 3.372(9) no . 4_555
Cl31 Cl1 3.372(9) no . 4_554
O9 C21 3.45(2) no . 2_556
O19 C3 3.52(3) no . .
O19 C27 3.58(3) no . 2_656
O30 C3 3.08(2) no . .
C3 O19 3.52(3) no . .
C3 O30 3.08(2) no . .
C21 O9 3.45(2) no . 2_546
C27 O19 3.58(3) no . 2_646
Au1 H22A 3.2198 no . .
Au1 H23 3.1116 no . .
Au1 H27A 3.3651 no . .
Au1 H28B 3.0105 no . .
As1 H7 3.0443 no . .
As1 H17 2.9745 no . .
As1 H18 2.9415 no . .
As1 H23 2.9035 no . .
Cl1 H27A 3.2909 no . .
Cl1 H28B 3.3023 no . .
O9 H14 2.6359 no . .
O9 H28A 3.2380 no . .
O9 H28B 2.5322 no . .
O19 H11A 2.4409 no . .
O19 H11B 3.1661 no . .
O19 H14 3.4006 no . .
O19 H27A 2.5177 no . .
O19 H27B 3.1570 no . .
O29 H15 2.6621 no . .
O29 H18 3.3776 no . .
O29 H22A 2.4974 no . .
O29 H22B 3.1982 no . .
O30 H24A 2.5451 no . .
O30 H24B 3.2025 no . .
O30 H26A 2.5114 no . .
O30 H26B 3.2138 no . .
C2 H18 3.2074 no . .
C4 H15 3.2351 no . .
C4 H18 2.7072 no . .
C4 H25 3.2522 no . .
C5 H7 2.7461 no . .
C5 H16 3.2188 no . .
C5 H21 3.1940 no . .
C6 H7 3.2543 no . .
C6 H18 3.0863 no . .
C6 H20 3.1973 no . .
C6 H24A 2.8849 no . .
C6 H24B 2.5397 no . .
C7 H18 3.3103 no . .
C7 H20 3.2288 no . .
C8 H2 3.2431 no . .
C8 H11A 2.5680 no . .
C8 H11B 3.2047 no . .
C8 H17 3.4985 no . .
C8 H18 3.2189 no . .
C8 H28B 3.5364 no . .
C10 H17 3.2299 no . .
C10 H23 3.1986 no . .
C11 H14 2.7116 no . .
C12 H14 3.2365 no . .
C13 H12 3.2076 no . .
C13 H14 3.2369 no . .
C13 H17 2.7834 no . .
C14 H11A 2.5587 no . .
C14 H12 3.2376 no . .
C15 H24A 3.1854 no . .
C15 H24B 2.6573 no . .
C15 H25 3.2216 no . .
C16 H21 3.1873 no . .
C17 H7 3.1587 no . .
C17 H10 3.2260 no . .
C17 H23 3.2170 no . .
C18 H2 3.2100 no . .
C18 H17 2.8970 no . .
C20 H7 3.2313 no . .
C21 H16 3.1836 no . .
C22 H27A 2.5975 no . .
C22 H27B 2.6287 no . .
C23 H7 3.2505 no . .
C23 H10 3.2040 no . .
C23 H17 3.2159 no . .
C24 H15 2.6659 no . .
C25 H15 3.2193 no . .
C26 H28A 2.6223 no . .
C26 H28B 2.6312 no . .
C27 H22A 2.4969 no . .
C27 H22B 2.6783 no . .
C27 H28A 3.4479 no . .
C27 H28B 2.8419 no . .
C28 H26A 3.1876 no . .
C28 H26B 2.4836 no . .
C28 H27A 2.7771 no . .
H2 H12 2.2734 no . .
H2 H14 2.3596 no . .
H7 H17 3.3881 no . .
H7 H23 3.5481 no . .
H7 H25 2.3251 no . .
H10 H16 2.2980 no . .
H10 H21 2.2660 no . .
H11A H14 2.0427 no . .
H11A H28A 2.3582 no . .
H11A H28B 2.7833 no . .
H11B H14 3.3812 no . .
H11B H28A 2.2307 no . .
H11B H28B 2.3671 no . .
H12 H18 2.2983 no . .
H15 H20 2.2613 no . .
H15 H24A 2.7557 no . .
H15 H24B 2.2548 no . .
H16 H17 2.3172 no . .
H17 H18 2.9339 no . .
H20 H25 2.3214 no . .
H21 H23 2.3072 no . .
H22A H24A 2.8220 no . .
H22A H24B 2.3697 no . .
H22A H27A 2.3122 no . .
H22A H27B 2.7707 no . .
H22B H24A 2.3791 no . .
H22B H24B 2.3069 no . .
H22B H27A 2.9933 no . .
H22B H27B 2.5404 no . .
H26A H27A 2.7183 no . .
H26A H27B 2.2280 no . .
H26A H28A 3.3809 no . .
H26A H28B 3.5428 no . .
H26B H27A 2.2381 no . .
H26B H27B 2.1699 no . .
H26B H28A 2.3396 no . .
H26B H28B 2.7293 no . .
H27A H28A 3.1871 no . .
H27A H28B 2.2767 no . .
Au1 H2 3.5476 no . 1_545
Au1 H14 3.3012 no . 1_545
Au1 H15 3.5822 no . 4_555
Cl1 H10 3.1781 no . 2_546
Cl1 H11A 3.1128 no . 1_545
Cl1 H14 2.9510 no . 1_545
Cl1 H15 3.3831 no . 4_555
Cl1 H24A 3.4414 no . 4_555
Cl1 H26A 3.0803 no . 2_646
Cl31 H11A 3.3338 no . 4_564
Cl31 H11B 3.3015 no . 4_564
Cl31 H22B 3.3617 no . 3_666
Cl31 H24A 3.1303 no . .
Cl31 H28A 3.4202 no . 4_564
Cl32 H22A 3.3669 no . 1_565
Cl32 H22B 3.1058 no . 1_565
Cl32 H22B 3.2226 no . 3_666
Cl32 H24A 3.4475 no . 3_666
Cl32 H24B 3.3730 no . 1_565
Cl32 H26A 3.4124 no . .
Cl32 H26B 3.1890 no . 2_656
Cl32 H28A 3.3854 no . 2_656
O9 H10 3.1462 no . 2_556
O9 H20 3.1288 no . 4_555
O9 H21 2.7334 no . 2_556
O19 H3A 3.1399 no . .
O19 H3B 3.0987 no . .
O19 H27A 3.5004 no . 2_656
O19 H27B 2.7843 no . 2_656
O29 H2 3.2466 no . 1_545
O30 H3A 2.2707 no . .
O30 H3B 3.1264 no . .
C2 H3B 2.8014 no . .
C3 H26A 3.1283 no . .
C4 H2 3.2193 no . 1_545
C4 H16 3.4922 no . 3_566
C5 H21 3.4258 no . 2_556
C6 H2 2.9640 no . 1_545
C6 H16 3.2739 no . 3_566
C7 H16 3.4541 no . 3_566
C7 H17 3.0222 no . 3_566
C8 H3B 3.1402 no . .
C8 H10 3.3244 no . 2_556
C8 H21 3.0251 no . 2_556
C10 H11A 3.5274 no . 2_546
C10 H11B 3.5319 no . 2_546
C10 H12 3.4724 no . 3_566
C10 H14 3.4103 no . 2_546
C10 H23 3.2193 no . 2_556
C11 H10 3.1206 no . 2_556
C11 H15 3.3418 no . 4_555
C11 H20 3.5543 no . 4_555
C11 H21 3.5395 no . 2_556
C12 H3B 3.0521 no . .
C12 H7 3.2005 no . 3_566
C13 H3B 3.3408 no . .
C13 H21 3.5618 no . 2_556
C14 H3B 2.8736 no . .
C14 H10 3.0056 no . 2_556
C14 H21 3.5196 no . 2_556
C15 H2 3.3130 no . 1_545
C15 H11B 3.2804 no . 4_554
C15 H12 3.5733 no . 1_545
C15 H16 2.9851 no . 3_566
C16 H12 3.5437 no . 3_566
C16 H18 2.8255 no . 3_566
C16 H21 3.5075 no . 2_556
C16 H23 2.9167 no . 2_556
C17 H18 3.0172 no . 3_566
C17 H21 3.0555 no . 2_556
C17 H23 3.4477 no . 2_556
C18 H3B 3.3226 no . .
C18 H7 3.3684 no . 3_566
C18 H16 3.5293 no . 3_566
C20 H11B 3.4341 no . 4_554
C20 H12 3.3446 no . 1_545
C20 H16 2.9642 no . 3_566
C21 H20 3.2296 no . 3_556
C22 H3A 3.3949 no . .
C22 H26B 3.3489 no . 2_646
C23 H16 3.5988 no . 2_546
C23 H20 3.4223 no . 4_555
C25 H7 3.5739 no . 3_556
C25 H16 3.1959 no . 3_566
C25 H17 3.0531 no . 3_566
C26 H3A 2.9678 no . .
C26 H3B 3.5956 no . .
C26 H27A 3.1891 no . 2_656
C26 H27B 3.1008 no . 2_656
C27 H3A 3.1362 no . .
C27 H26A 3.3131 no . 2_646
C27 H26B 3.3372 no . 2_646
C28 H15 3.4514 no . 4_555
C28 H27B 3.2603 no . 2_656
H2 Au1 3.5476 no . 1_565
H2 O29 3.2466 no . 1_565
H2 C4 3.2193 no . 1_565
H2 C6 2.9640 no . 1_565
H2 C15 3.3130 no . 1_565
H2 H3B 3.1633 no . .
H2 H22A 3.4047 no . 1_565
H2 H24B 3.1693 no . 1_565
H3A O19 3.1399 no . .
H3A O30 2.2707 no . .
H3A C22 3.3949 no . .
H3A C26 2.9678 no . .
H3A C27 3.1362 no . .
H3A H24A 3.1807 no . .
H3A H26A 2.4220 no . .
H3A H27B 3.5846 no . .
H3B O19 3.0987 no . .
H3B O30 3.1264 no . .
H3B C2 2.8014 no . .
H3B C8 3.1402 no . .
H3B C12 3.0521 no . .
H3B C13 3.3408 no . .
H3B C14 2.8736 no . .
H3B C18 3.3226 no . .
H3B C26 3.5956 no . .
H3B H2 3.1633 no . .
H3B H12 3.5492 no . .
H3B H14 3.2965 no . .
H3B H26A 3.2773 no . .
H7 C12 3.2005 no . 3_566
H7 C18 3.3684 no . 3_566
H7 C25 3.5739 no . 3_556
H7 H12 2.9685 no . 3_566
H7 H17 3.0612 no . 3_566
H7 H18 3.2609 no . 3_566
H7 H25 3.2730 no . 3_556
H10 Cl1 3.1781 no . 2_556
H10 O9 3.1462 no . 2_546
H10 C8 3.3244 no . 2_546
H10 C11 3.1206 no . 2_546
H10 C14 3.0056 no . 2_546
H10 H11A 2.7190 no . 2_546
H10 H11B 3.0336 no . 2_546
H10 H14 2.5623 no . 2_546
H10 H23 3.3791 no . 2_556
H11A Cl1 3.1128 no . 1_565
H11A Cl31 3.3338 no . 4_565
H11A C10 3.5274 no . 2_556
H11A H10 2.7190 no . 2_556
H11A H27B 3.1937 no . 2_656
H11B Cl31 3.3015 no . 4_565
H11B C10 3.5319 no . 2_556
H11B C15 3.2804 no . 4_555
H11B C20 3.4341 no . 4_555
H11B H10 3.0336 no . 2_556
H11B H12 3.3646 no . 4_565
H11B H15 2.7355 no . 4_555
H11B H20 3.0150 no . 4_555
H11B H21 3.4111 no . 2_556
H12 C10 3.4724 no . 3_566
H12 C15 3.5733 no . 1_565
H12 C16 3.5437 no . 3_566
H12 C20 3.3446 no . 1_565
H12 H3B 3.5492 no . .
H12 H7 2.9685 no . 3_566
H12 H11B 3.3646 no . 4_564
H12 H20 3.4747 no . 1_565
H14 Au1 3.3012 no . 1_565
H14 Cl1 2.9510 no . 1_565
H14 C10 3.4103 no . 2_556
H14 H3B 3.2965 no . .
H14 H10 2.5623 no . 2_556
H15 Au1 3.5822 no . 4_554
H15 Cl1 3.3831 no . 4_554
H15 C11 3.3418 no . 4_554
H15 C28 3.4514 no . 4_554
H15 H11B 2.7355 no . 4_554
H15 H16 3.3436 no . 3_566
H15 H28A 3.5711 no . 4_554
H15 H28B 2.9474 no . 4_554
H16 C4 3.4922 no . 3_566
H16 C6 3.2739 no . 3_566
H16 C7 3.4541 no . 3_566
H16 C15 2.9851 no . 3_566
H16 C18 3.5293 no . 3_566
H16 C20 2.9642 no . 3_566
H16 C23 3.5988 no . 2_556
H16 C25 3.1959 no . 3_566
H16 H15 3.3436 no . 3_566
H16 H18 2.6785 no . 3_566
H16 H20 3.3442 no . 3_566
H16 H23 2.8957 no . 2_556
H17 C7 3.0222 no . 3_566
H17 C25 3.0531 no . 3_566
H17 H7 3.0612 no . 3_566
H17 H18 3.0256 no . 3_566
H17 H21 3.0314 no . 2_556
H17 H25 3.1043 no . 3_566
H18 C16 2.8255 no . 3_566
H18 C17 3.0172 no . 3_566
H18 H7 3.2609 no . 3_566
H18 H16 2.6785 no . 3_566
H18 H17 3.0256 no . 3_566
H20 O9 3.1288 no . 4_554
H20 C11 3.5543 no . 4_554
H20 C21 3.2296 no . 3_556
H20 C23 3.4223 no . 4_554
H20 H11B 3.0150 no . 4_554
H20 H12 3.4747 no . 1_545
H20 H16 3.3442 no . 3_566
H20 H21 2.7741 no . 3_556
H20 H23 3.4419 no . 4_554
H21 O9 2.7334 no . 2_546
H21 C5 3.4258 no . 2_546
H21 C8 3.0251 no . 2_546
H21 C11 3.5395 no . 2_546
H21 C13 3.5618 no . 2_546
H21 C14 3.5196 no . 2_546
H21 C16 3.5075 no . 2_546
H21 C17 3.0555 no . 2_546
H21 H11B 3.4111 no . 2_546
H21 H17 3.0314 no . 2_546
H21 H20 2.7741 no . 3_556
H22A Cl32 3.3669 no . 1_545
H22A H2 3.4047 no . 1_545
H22A H26B 2.8030 no . 2_646
H22B Cl31 3.3617 no . 3_666
H22B Cl32 3.1058 no . 1_545
H22B Cl32 3.2226 no . 3_666
H22B H26B 3.0621 no . 2_646
H22B H28A 2.8274 no . 2_646
H23 C10 3.2193 no . 2_546
H23 C16 2.9167 no . 2_546
H23 C17 3.4477 no . 2_546
H23 H10 3.3791 no . 2_546
H23 H16 2.8957 no . 2_546
H23 H20 3.4419 no . 4_555
H23 H25 3.2906 no . 3_556
H24A Cl1 3.4414 no . 4_554
H24A Cl31 3.1303 no . .
H24A Cl32 3.4475 no . 3_666
H24A H3A 3.1807 no . .
H24B Cl32 3.3730 no . 1_545
H24B H2 3.1693 no . 1_545
H24B H28A 3.4753 no . 4_554
H25 H7 3.2730 no . 3_556
H25 H17 3.1043 no . 3_566
H25 H23 3.2906 no . 3_556
H26A Cl1 3.0803 no . 2_656
H26A Cl32 3.4124 no . .
H26A C3 3.1283 no . .
H26A C27 3.3131 no . 2_656
H26A H3A 2.4220 no . .
H26A H3B 3.2773 no . .
H26A H27A 2.7186 no . 2_656
H26A H27B 2.9998 no . 2_656
H26B Cl32 3.1890 no . 2_646
H26B C22 3.3489 no . 2_656
H26B C27 3.3372 no . 2_656
H26B H22A 2.8030 no . 2_656
H26B H22B 3.0621 no . 2_656
H26B H27A 2.9497 no . 2_656
H26B H27B 2.9097 no . 2_656
H27A O19 3.5004 no . 2_646
H27A C26 3.1891 no . 2_646
H27A H26A 2.7186 no . 2_646
H27A H26B 2.9497 no . 2_646
H27B O19 2.7843 no . 2_646
H27B C26 3.1008 no . 2_646
H27B C28 3.2603 no . 2_646
H27B H3A 3.5846 no . .
H27B H11A 3.1937 no . 2_646
H27B H26A 2.9998 no . 2_646
H27B H26B 2.9097 no . 2_646
H27B H28A 2.9125 no . 2_646
H28A Cl31 3.4202 no . 4_565
H28A Cl32 3.3854 no . 2_646
H28A H15 3.5711 no . 4_555
H28A H22B 2.8274 no . 2_656
H28A H24B 3.4753 no . 4_555
H28A H27B 2.9125 no . 2_656
H28B H15 2.9474 no . 4_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



