# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_1asym
_database_code_depnum_ccdc_archive 'CCDC 2174950'
loop_
_audit_author_name
_audit_author_address
'Gregoire Sieg'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H50 As2, C10 H20 K0.5 O4, C6 H12 K0.5 O3, 2(C4 H8 O)'
_chemical_formula_sum            'C72 H98 As2 K O9'
_chemical_formula_weight         1296.44
_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'
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'

_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                   12.6616(6)
_cell_length_b                   13.6573(7)
_cell_length_c                   20.3961(9)
_cell_angle_alpha                91.769(2)
_cell_angle_beta                 92.237(2)
_cell_angle_gamma                98.385(2)
_cell_volume                     3484.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8636.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.758
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12314
_reflns_number_total             17337
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         17337
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.052
_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)+(0.0421P)²+3.2405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1099
_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. Uiso/Uaniso restraints and constraints
C55: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C53: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C55) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C53) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C57) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C55) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O7) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C18(H18A,H18B), C20(H20A,H20B), C25(H25A,H25B), C31(H31A,
 H31B), C33(H33A,H33B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
  C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B),
 C72(H72A,H72B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C15(H15), C19(H19), C27(H27), C28(H28), C29(H29), C30(H30),
 C34(H34), C36(H36), C37(H37), C38(H38), C43(H43), C46(H46)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C),
 C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.74513(2) 0.22650(2) 0.21015(2) 0.01427(7) Uani 1 1 d . . . . .
As2 As 0.90940(2) 0.16890(2) 0.21207(2) 0.02271(8) Uani 1 1 d . . . . .
K1 K 0.500000 0.000000 0.500000 0.01448(15) Uani 1 2 d S . P . .
K2 K 0.500000 0.500000 0.000000 0.01974(17) Uani 1 2 d S . P . .
O1 O 0.31846(13) -0.08449(13) 0.56515(8) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.29133(14) -0.01465(13) 0.43950(8) 0.0172(4) Uani 1 1 d . . . . .
O3 O 0.48019(13) 0.03165(13) 0.36716(8) 0.0171(4) Uani 1 1 d . . . . .
O4 O 0.53373(16) 0.33634(15) -0.07207(10) 0.0300(5) Uani 1 1 d . U . . .
O5 O 0.64958(16) 0.52108(15) -0.10157(10) 0.0301(5) Uani 1 1 d . . . . .
O6 O 0.46040(16) 0.18696(14) 0.53077(11) 0.0336(5) Uani 1 1 d . . . . .
O7 O 0.63946(16) 0.67512(14) -0.00841(10) 0.0294(5) Uani 1 1 d . U . . .
C1 C 0.71573(18) 0.17764(17) 0.11731(11) 0.0124(5) Uani 1 1 d . . . . .
C16 C 0.73554(18) 0.24459(17) 0.06644(12) 0.0132(5) Uani 1 1 d . . . . .
C3 C 0.67146(19) 0.07881(17) 0.09996(12) 0.0146(5) Uani 1 1 d . . . . .
C4 C 0.77408(19) 0.35310(17) 0.07933(11) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.7018(2) 0.41610(18) 0.09904(12) 0.0154(5) Uani 1 1 d . . . . .
C6 C 0.8796(2) 0.39343(19) 0.06723(12) 0.0181(5) Uani 1 1 d . . . . .
C7 C 0.8181(2) 0.39182(18) 0.35404(12) 0.0178(5) Uani 1 1 d . . . . .
O8 O 0.7795(2) 0.3646(2) 0.61602(14) 0.0574(7) Uani 1 1 d . . . . .
C8 C 0.90756(19) 0.37104(18) 0.32040(12) 0.0157(5) Uani 1 1 d . . . . .
C9 C 0.7352(2) 0.51780(19) 0.10469(13) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.685837 0.560161 0.117515 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7721(2) 0.47546(18) 0.33873(13) 0.0206(6) Uani 1 1 d . . . . .
H10 H 0.711476 0.488864 0.361557 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8395(2) 0.55904(18) 0.09197(13) 0.0226(6) Uani 1 1 d . . . . .
C12 C 1.0421(2) 0.13652(19) 0.32291(12) 0.0177(5) Uani 1 1 d . . . . .
C13 C 0.8119(2) 0.53972(19) 0.29130(13) 0.0220(6) Uani 1 1 d . . . . .
C14 C 0.5646(2) 0.10008(19) 0.34344(12) 0.0191(5) Uani 1 1 d . . . . .
H14A H 0.560595 0.167646 0.361236 0.023 Uiso 1 1 calc R U . . .
H14B H 0.558553 0.100748 0.294918 0.023 Uiso 1 1 calc R U . . .
C15 C 1.1690(2) -0.01962(19) 0.20055(12) 0.0190(5) Uani 1 1 d . . . . .
H15 H 1.221776 -0.010264 0.168584 0.023 Uiso 1 1 calc R U . . .
C2 C 0.9745(2) 0.20307(19) 0.29982(12) 0.0174(5) Uani 1 1 d . . . . .
O9 O 0.4124(2) 0.3169(2) 0.34166(14) 0.0627(8) Uani 1 1 d . . . . .
C17 C 0.9493(2) 0.43599(19) 0.27259(13) 0.0187(5) Uani 1 1 d . . . . .
C18 C 0.2956(2) -0.02844(19) 0.36993(12) 0.0183(5) Uani 1 1 d . . . . .
H18A H 0.224682 -0.025054 0.348573 0.022 Uiso 1 1 calc R U . . .
H18B H 0.315907 -0.094122 0.359016 0.022 Uiso 1 1 calc R U . . .
C19 C 0.7163(2) 0.21213(19) 0.00108(12) 0.0187(5) Uani 1 1 d . . . . .
H19 H 0.732117 0.257632 -0.032721 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2131(2) -0.08559(19) 0.46698(12) 0.0188(5) Uani 1 1 d . . . . .
H20A H 0.228301 -0.153458 0.457097 0.023 Uiso 1 1 calc R U . . .
H20B H 0.141130 -0.079856 0.448158 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5898(2) 0.37478(19) 0.11622(13) 0.0200(5) Uani 1 1 d . . . . .
H21A H 0.555925 0.330433 0.080286 0.030 Uiso 1 1 calc R U . . .
H21B H 0.548410 0.429238 0.123023 0.030 Uiso 1 1 calc R U . . .
H21C H 0.592286 0.337783 0.156526 0.030 Uiso 1 1 calc R U . . .
C22 C 0.9647(2) 0.28702(18) 0.34084(13) 0.0181(5) Uani 1 1 d . . . . .
C23 C 1.1200(2) -0.11561(19) 0.21172(13) 0.0193(5) Uani 1 1 d . . . . .
C24 C 0.6353(2) 0.00506(17) 0.15033(12) 0.0173(5) Uani 1 1 d . . . . .
C25 C 0.3772(2) 0.05218(19) 0.34611(12) 0.0192(5) Uani 1 1 d . . . . .
H25A H 0.371616 0.053788 0.297613 0.023 Uiso 1 1 calc R U . . .
H25B H 0.365159 0.117340 0.364568 0.023 Uiso 1 1 calc R U . . .
C26 C 1.1432(2) 0.06262(18) 0.23457(12) 0.0174(5) Uani 1 1 d . . . . .
C27 C 0.9101(2) 0.4958(2) 0.07421(13) 0.0232(6) Uani 1 1 d . . . . .
H27 H 0.981820 0.522786 0.066495 0.028 Uiso 1 1 calc R U . . .
C28 C 1.0398(2) -0.12674(19) 0.25668(13) 0.0201(5) Uani 1 1 d . . . . .
H28 H 1.003905 -0.191261 0.264025 0.024 Uiso 1 1 calc R U . . .
C29 C 1.0928(2) 0.15004(19) 0.38515(13) 0.0214(6) Uani 1 1 d . . . . .
H29 H 1.137359 0.104064 0.399677 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6744(2) 0.1146(2) -0.01555(13) 0.0236(6) Uani 1 1 d . . . . .
H30 H 0.661771 0.093153 -0.060293 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3315(2) -0.0686(2) 0.63493(12) 0.0199(5) Uani 1 1 d . . . . .
H31A H 0.271765 -0.107849 0.656720 0.024 Uiso 1 1 calc R U . . .
H31B H 0.331944 0.002289 0.646849 0.024 Uiso 1 1 calc R U . . .
C32 C 0.5311(2) 0.00264(18) 0.17234(12) 0.0197(6) Uani 1 1 d . . . . .
C33 C 0.2177(2) -0.06527(19) 0.53989(13) 0.0190(5) Uani 1 1 d . . . . .
H33A H 0.209417 0.004584 0.549695 0.023 Uiso 1 1 calc R U . . .
H33B H 0.159359 -0.108537 0.560294 0.023 Uiso 1 1 calc R U . . .
C34 C 0.9007(2) 0.51831(19) 0.25865(13) 0.0207(6) Uani 1 1 d . . . . .
H34 H 0.928914 0.561264 0.225812 0.025 Uiso 1 1 calc R U . . .
C35 C 0.7687(2) 0.3263(2) 0.40633(14) 0.0251(6) Uani 1 1 d . . . . .
H35A H 0.771745 0.256865 0.394065 0.038 Uiso 1 1 calc R U . . .
H35B H 0.694039 0.335956 0.410541 0.038 Uiso 1 1 calc R U . . .
H35C H 0.808258 0.343564 0.448349 0.038 Uiso 1 1 calc R U . . .
C36 C 1.0790(2) 0.2297(2) 0.42612(13) 0.0240(6) Uani 1 1 d . . . . .
H36 H 1.111655 0.237458 0.469051 0.029 Uiso 1 1 calc R U . . .
C37 C 1.0164(2) 0.29792(19) 0.40313(13) 0.0212(6) Uani 1 1 d . . . . .
H37 H 1.008458 0.353693 0.430505 0.025 Uiso 1 1 calc R U . . .
C38 C 0.6513(2) 0.04889(19) 0.03407(12) 0.0210(6) Uani 1 1 d . . . . .
H38 H 0.621220 -0.017704 0.023068 0.025 Uiso 1 1 calc R U . . .
C39 C 1.0107(2) -0.04616(19) 0.29128(13) 0.0186(5) Uani 1 1 d . . . . .
C40 C 1.0641(2) 0.04971(18) 0.28132(12) 0.0168(5) Uani 1 1 d . . . . .
C41 C 1.0468(2) 0.4198(2) 0.23572(14) 0.0245(6) Uani 1 1 d . . . . .
H41A H 1.026732 0.367531 0.201625 0.037 Uiso 1 1 calc R U . . .
H41B H 1.100762 0.400031 0.266289 0.037 Uiso 1 1 calc R U . . .
H41C H 1.076030 0.481367 0.215297 0.037 Uiso 1 1 calc R U . . .
C42 C 1.2002(2) 0.16493(19) 0.22175(15) 0.0255(6) Uani 1 1 d . . . . .
H42A H 1.147691 0.207551 0.208717 0.038 Uiso 1 1 calc R U . . .
H42B H 1.249834 0.160549 0.186441 0.038 Uiso 1 1 calc R U . . .
H42C H 1.240091 0.193022 0.261769 0.038 Uiso 1 1 calc R U . . .
C43 C 0.4912(3) -0.06970(19) 0.21575(13) 0.0268(6) Uani 1 1 d . . . . .
H43 H 0.419637 -0.072886 0.228794 0.032 Uiso 1 1 calc R U . . .
C44 C 0.9213(2) -0.0617(2) 0.33834(15) 0.0282(6) Uani 1 1 d . . . . .
H44A H 0.864546 -0.024144 0.324448 0.042 Uiso 1 1 calc R U . . .
H44B H 0.948788 -0.038679 0.382592 0.042 Uiso 1 1 calc R U . . .
H44C H 0.892583 -0.132279 0.338558 0.042 Uiso 1 1 calc R U . . .
C45 C 0.6975(2) -0.06557(18) 0.17185(13) 0.0241(6) Uani 1 1 d . . . . .
C46 C 0.6553(3) -0.13325(19) 0.21811(14) 0.0304(7) Uani 1 1 d . . . . .
H46 H 0.699023 -0.178499 0.234867 0.037 Uiso 1 1 calc R U . . .
C47 C 0.8050(2) -0.0713(2) 0.14481(16) 0.0312(7) Uani 1 1 d . . . . .
H47A H 0.795822 -0.100478 0.100075 0.047 Uiso 1 1 calc R U . . .
H47B H 0.843840 -0.112615 0.172626 0.047 Uiso 1 1 calc R U . . .
H47C H 0.845689 -0.004578 0.144063 0.047 Uiso 1 1 calc R U . . .
C48 C 0.5535(3) -0.13670(19) 0.24015(13) 0.0304(7) Uani 1 1 d . . . . .
C49 C 0.4630(2) 0.0786(2) 0.15063(14) 0.0231(6) Uani 1 1 d . . . . .
H49A H 0.498892 0.145020 0.164135 0.035 Uiso 1 1 calc R U . . .
H49B H 0.393609 0.066155 0.170912 0.035 Uiso 1 1 calc R U . . .
H49C H 0.452142 0.073928 0.102730 0.035 Uiso 1 1 calc R U . . .
C50 C 0.9593(2) 0.3266(2) 0.04910(15) 0.0259(6) Uani 1 1 d . . . . .
H50A H 0.964860 0.279140 0.083698 0.039 Uiso 1 1 calc R U . . .
H50B H 1.029296 0.366467 0.044279 0.039 Uiso 1 1 calc R U . . .
H50C H 0.935754 0.290678 0.007536 0.039 Uiso 1 1 calc R U . . .
C51 C 0.8728(3) 0.6700(2) 0.09820(16) 0.0327(7) Uani 1 1 d . . . . .
H51A H 0.841794 0.701306 0.060936 0.049 Uiso 1 1 calc R U . . .
H51B H 0.950928 0.685192 0.098492 0.049 Uiso 1 1 calc R U . . .
H51C H 0.847347 0.695464 0.139214 0.049 Uiso 1 1 calc R U . . .
C52 C 1.1539(2) -0.2034(2) 0.17608(15) 0.0273(6) Uani 1 1 d . . . . .
H52A H 1.227840 -0.209061 0.189653 0.041 Uiso 1 1 calc R U . . .
H52B H 1.149034 -0.194421 0.128634 0.041 Uiso 1 1 calc R U . . .
H52C H 1.106990 -0.263849 0.186792 0.041 Uiso 1 1 calc R U . . .
C53 C 0.6982(3) 0.6895(2) -0.06682(15) 0.0333(7) Uani 1 1 d . U . . .
H53A H 0.759835 0.742668 -0.058784 0.040 Uiso 1 1 calc R U . . .
H53B H 0.651838 0.709412 -0.102703 0.040 Uiso 1 1 calc R U . . .
C54 C 0.6821(3) 0.4274(2) -0.11853(15) 0.0329(7) Uani 1 1 d . . . . .
H54A H 0.728287 0.407796 -0.082435 0.039 Uiso 1 1 calc R U . . .
H54B H 0.723991 0.433548 -0.158554 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4450(2) 0.2564(2) -0.07896(15) 0.0307(7) Uani 1 1 d . U . . .
H55A H 0.470603 0.195521 -0.095473 0.037 Uiso 1 1 calc R U . . .
H55B H 0.391053 0.273706 -0.111335 0.037 Uiso 1 1 calc R U . . .
C56 C 0.7608(3) 0.6302(2) 0.27592(16) 0.0327(7) Uani 1 1 d . . . . .
H56A H 0.699322 0.611315 0.245116 0.049 Uiso 1 1 calc R U . . .
H56B H 0.813047 0.679452 0.256160 0.049 Uiso 1 1 calc R U . . .
H56C H 0.736899 0.658492 0.316520 0.049 Uiso 1 1 calc R U . . .
C57 C 0.6042(3) 0.7619(2) 0.01555(15) 0.0337(7) Uani 1 1 d . U . . .
H57A H 0.551430 0.782570 -0.016293 0.040 Uiso 1 1 calc R U . . .
H57B H 0.665410 0.815974 0.021089 0.040 Uiso 1 1 calc R U . . .
C58 C 0.7363(3) 0.5956(2) -0.08575(16) 0.0361(7) Uani 1 1 d . . . . .
H58A H 0.781770 0.605996 -0.124077 0.043 Uiso 1 1 calc R U . . .
H58B H 0.780253 0.574711 -0.048987 0.043 Uiso 1 1 calc R U . . .
C59 C 0.5504(3) 0.2638(2) 0.53048(17) 0.0383(8) Uani 1 1 d . . . . .
H59A H 0.600496 0.247856 0.497048 0.046 Uiso 1 1 calc R U . . .
H59B H 0.588828 0.270693 0.573967 0.046 Uiso 1 1 calc R U . . .
C60 C 0.5881(3) 0.3509(2) -0.13021(16) 0.0382(8) Uani 1 1 d . . . . .
H60A H 0.539920 0.371918 -0.164761 0.046 Uiso 1 1 calc R U . . .
H60B H 0.610950 0.288130 -0.145496 0.046 Uiso 1 1 calc R U . . .
C61 C 0.3646(3) 0.2299(3) 0.5261(2) 0.0494(10) Uani 1 1 d . . . . .
H61A H 0.314313 0.202605 0.559180 0.059 Uiso 1 1 calc R U . . .
H61B H 0.329348 0.216072 0.481871 0.059 Uiso 1 1 calc R U . . .
C62 C 0.5105(3) -0.2104(2) 0.29030(15) 0.0468(10) Uani 1 1 d . . . . .
H62A H 0.521356 -0.178970 0.334381 0.070 Uiso 1 1 calc R U . . .
H62B H 0.548325 -0.267970 0.288085 0.070 Uiso 1 1 calc R U . . .
H62C H 0.433958 -0.231707 0.280827 0.070 Uiso 1 1 calc R U . . .
C63 C 0.4794(3) 0.3473(3) 0.29004(19) 0.0461(9) Uani 1 1 d . . . . .
H63A H 0.457942 0.305411 0.249898 0.055 Uiso 1 1 calc R U . . .
H63B H 0.554724 0.342046 0.302463 0.055 Uiso 1 1 calc R U . . .
C64 C 0.3351(3) 0.3827(3) 0.34808(19) 0.0508(10) Uani 1 1 d . . . . .
H64A H 0.345534 0.419080 0.391120 0.061 Uiso 1 1 calc R U . . .
H64B H 0.261917 0.345117 0.344810 0.061 Uiso 1 1 calc R U . . .
C65 C 0.3971(3) 0.3399(3) 0.5384(2) 0.0538(11) Uani 1 1 d . . . . .
H65A H 0.350001 0.378080 0.512937 0.065 Uiso 1 1 calc R U . . .
H65B H 0.395355 0.358395 0.585621 0.065 Uiso 1 1 calc R U . . .
C66 C 0.9504(3) 0.4153(3) 0.57506(17) 0.0465(9) Uani 1 1 d . . . . .
H66A H 0.957882 0.405845 0.527243 0.056 Uiso 1 1 calc R U . . .
H66B H 1.009717 0.465647 0.592825 0.056 Uiso 1 1 calc R U . . .
C67 C 0.4668(3) 0.4541(3) 0.2782(2) 0.0493(9) Uani 1 1 d . . . . .
H67A H 0.514711 0.500504 0.308290 0.059 Uiso 1 1 calc R U . . .
H67B H 0.480398 0.471443 0.232256 0.059 Uiso 1 1 calc R U . . .
C68 C 0.8415(3) 0.4470(3) 0.58935(19) 0.0498(9) Uani 1 1 d . . . . .
H68A H 0.850805 0.504361 0.620994 0.060 Uiso 1 1 calc R U . . .
H68B H 0.806264 0.465853 0.548415 0.060 Uiso 1 1 calc R U . . .
C69 C 0.3508(3) 0.4536(3) 0.2933(2) 0.0525(10) Uani 1 1 d . . . . .
H69A H 0.337229 0.520474 0.307479 0.063 Uiso 1 1 calc R U . . .
H69B H 0.303214 0.430039 0.254569 0.063 Uiso 1 1 calc R U . . .
C70 C 0.8560(4) 0.3171(3) 0.6514(2) 0.0632(12) Uani 1 1 d . . . . .
H70A H 0.825943 0.247752 0.659814 0.076 Uiso 1 1 calc R U . . .
H70B H 0.877224 0.352531 0.694050 0.076 Uiso 1 1 calc R U . . .
C71 C 0.5096(3) 0.3568(3) 0.5150(2) 0.0627(12) Uani 1 1 d . . . . .
H71A H 0.510012 0.367850 0.467296 0.075 Uiso 1 1 calc R U . . .
H71B H 0.552710 0.414316 0.538756 0.075 Uiso 1 1 calc R U . . .
C72 C 0.9501(3) 0.3201(3) 0.6088(3) 0.0705(14) Uani 1 1 d . . . . .
H72A H 1.017108 0.319955 0.635509 0.085 Uiso 1 1 calc R U . . .
H72B H 0.940745 0.263124 0.576850 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As2 2.3279(4) . ?
As1 C1 1.991(2) . ?
As2 C2 1.955(2) . ?
K1 O1 2.8179(17) . ?
K1 O1 2.8179(17) 2_656 ?
K1 O2 2.8495(17) 2_656 ?
K1 O2 2.8495(17) . ?
K1 O3 2.7645(16) 2_656 ?
K1 O3 2.7644(16) . ?
K1 O6 2.7321(19) . ?
K1 O6 2.7321(19) 2_656 ?
K2 O4 2.732(2) . ?
K2 O4 2.7319(19) 2_665 ?
K2 O5 2.854(2) . ?
K2 O5 2.8541(19) 2_665 ?
K2 O7 2.7721(19) 2_665 ?
K2 O7 2.7721(19) . ?
K2 H21A 3.028(4) 2_665 ?
K2 H21B 2.794(4) 2_665 ?
O1 C31 1.432(3) . ?
O1 C33 1.420(3) . ?
O2 C18 1.430(3) . ?
O2 C20 1.425(3) . ?
O3 C14 1.423(3) . ?
O3 C25 1.427(3) . ?
O4 C55 1.447(3) . ?
O4 C60 1.399(4) . ?
O5 C54 1.436(3) . ?
O5 C58 1.405(4) . ?
O6 C59 1.433(4) . ?
O6 C61 1.424(4) . ?
O7 C53 1.433(4) . ?
O7 C57 1.407(4) . ?
C1 C16 1.410(3) . ?
C1 C3 1.413(3) . ?
C16 C4 1.503(3) . ?
C16 C19 1.393(3) . ?
C3 C24 1.499(3) . ?
C3 C38 1.395(3) . ?
C4 C5 1.406(3) . ?
C4 C6 1.403(3) . ?
C5 C9 1.391(3) . ?
C5 C21 1.506(3) . ?
C6 C27 1.396(4) . ?
C6 C50 1.506(4) . ?
C7 C8 1.406(3) . ?
C7 C10 1.394(4) . ?
C7 C35 1.509(4) . ?
O8 C68 1.411(4) . ?
O8 C70 1.428(5) . ?
C8 C17 1.405(4) . ?
C8 C22 1.504(3) . ?
C9 H9 0.9500 . ?
C9 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C10 C13 1.386(4) . ?
C11 C27 1.381(4) . ?
C11 C51 1.513(4) . ?
C12 C2 1.415(3) . ?
C12 C29 1.394(3) . ?
C12 C40 1.502(3) . ?
C13 C34 1.391(4) . ?
C13 C56 1.512(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C31 1.497(4) 2_656 ?
C15 H15 0.9500 . ?
C15 C23 1.396(4) . ?
C15 C26 1.388(3) . ?
C2 C22 1.421(3) . ?
O9 C63 1.412(4) . ?
O9 C64 1.429(4) . ?
C17 C34 1.390(4) . ?
C17 C41 1.509(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C25 1.502(4) . ?
C19 H19 0.9500 . ?
C19 C30 1.387(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C33 1.502(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C37 1.400(4) . ?
C23 C28 1.389(4) . ?
C23 C52 1.507(3) . ?
C24 C32 1.406(4) . ?
C24 C45 1.401(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C40 1.406(4) . ?
C26 C42 1.512(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C39 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C36 1.387(4) . ?
C30 H30 0.9500 . ?
C30 C38 1.385(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C43 1.399(4) . ?
C32 C49 1.508(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.389(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.408(4) . ?
C39 C44 1.508(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C48 1.383(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.407(4) . ?
C45 C47 1.501(4) . ?
C46 H46 0.9500 . ?
C46 C48 1.377(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C62 1.517(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C58 1.479(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C60 1.471(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C57 1.470(4) 2_665 ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C71 1.477(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C65 1.509(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C67 1.516(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C69 1.502(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C71 1.508(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C68 1.540(5) . ?
C66 C72 1.491(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C69 1.511(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C72 1.498(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 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 As2 90.68(7) . . ?
C2 As2 As1 106.17(7) . . ?
O1 K1 O1 180.0 2_656 . ?
O1 K1 O2 121.06(5) 2_656 . ?
O1 K1 O2 121.06(5) . 2_656 ?
O1 K1 O2 58.94(5) 2_656 2_656 ?
O1 K1 O2 58.94(5) . . ?
O2 K1 O2 180.00(6) . 2_656 ?
O3 K1 O1 118.90(5) . . ?
O3 K1 O1 61.10(5) . 2_656 ?
O3 K1 O1 118.90(5) 2_656 2_656 ?
O3 K1 O1 61.10(5) 2_656 . ?
O3 K1 O2 61.26(5) . . ?
O3 K1 O2 118.74(5) . 2_656 ?
O3 K1 O2 61.26(5) 2_656 2_656 ?
O3 K1 O2 118.74(5) 2_656 . ?
O3 K1 O3 180.0 . 2_656 ?
O6 K1 O1 88.60(6) . 2_656 ?
O6 K1 O1 91.40(6) 2_656 2_656 ?
O6 K1 O1 91.40(6) . . ?
O6 K1 O1 88.60(6) 2_656 . ?
O6 K1 O2 81.50(6) . . ?
O6 K1 O2 81.50(6) 2_656 2_656 ?
O6 K1 O2 98.50(6) 2_656 . ?
O6 K1 O2 98.50(6) . 2_656 ?
O6 K1 O3 88.57(6) 2_656 . ?
O6 K1 O3 91.43(6) 2_656 2_656 ?
O6 K1 O3 91.43(6) . . ?
O6 K1 O3 88.57(6) . 2_656 ?
O6 K1 O6 180.0 . 2_656 ?
O4 K2 O4 180.0 2_665 . ?
O4 K2 O5 60.64(6) . . ?
O4 K2 O5 119.36(6) . 2_665 ?
O4 K2 O5 60.64(6) 2_665 2_665 ?
O4 K2 O5 119.36(6) 2_665 . ?
O4 K2 O7 119.35(6) 2_665 2_665 ?
O4 K2 O7 60.65(6) 2_665 . ?
O4 K2 O7 119.35(6) . . ?
O4 K2 O7 60.65(6) . 2_665 ?
O4 K2 H21A 65.2(3) 2_665 2_665 ?
O4 K2 H21A 114.8(3) . 2_665 ?
O4 K2 H21B 83.4(4) . 2_665 ?
O4 K2 H21B 96.6(4) 2_665 2_665 ?
O5 K2 O5 180.00(8) 2_665 . ?
O5 K2 H21A 105.7(2) 2_665 2_665 ?
O5 K2 H21A 74.3(2) . 2_665 ?
O5 K2 H21B 57.42(17) . 2_665 ?
O5 K2 H21B 122.58(17) 2_665 2_665 ?
O7 K2 O5 59.94(6) . . ?
O7 K2 O5 59.94(6) 2_665 2_665 ?
O7 K2 O5 120.06(6) 2_665 . ?
O7 K2 O5 120.06(6) . 2_665 ?
O7 K2 O7 180.0 . 2_665 ?
O7 K2 H21A 122.11(17) 2_665 2_665 ?
O7 K2 H21A 57.89(17) . 2_665 ?
O7 K2 H21B 75.2(2) . 2_665 ?
O7 K2 H21B 104.8(2) 2_665 2_665 ?
H21A K2 H21B 31.6 2_665 2_665 ?
C31 O1 K1 112.15(14) . . ?
C33 O1 K1 116.87(13) . . ?
C33 O1 C31 112.76(19) . . ?
C18 O2 K1 110.34(13) . . ?
C20 O2 K1 114.63(13) . . ?
C20 O2 C18 112.54(18) . . ?
C14 O3 K1 114.10(13) . . ?
C14 O3 C25 112.59(18) . . ?
C25 O3 K1 113.79(13) . . ?
C55 O4 K2 116.23(16) . . ?
C60 O4 K2 117.92(17) . . ?
C60 O4 C55 112.3(2) . . ?
C54 O5 K2 110.62(16) . . ?
C58 O5 K2 112.05(17) . . ?
C58 O5 C54 112.9(2) . . ?
C59 O6 K1 115.91(17) . . ?
C61 O6 K1 131.23(18) . . ?
C61 O6 C59 109.2(2) . . ?
C53 O7 K2 117.82(16) . . ?
C57 O7 K2 116.61(17) . . ?
C57 O7 C53 113.1(2) . . ?
C16 C1 As1 119.22(17) . . ?
C16 C1 C3 118.0(2) . . ?
C3 C1 As1 122.68(17) . . ?
C1 C16 C4 122.6(2) . . ?
C19 C16 C1 120.3(2) . . ?
C19 C16 C4 117.0(2) . . ?
C1 C3 C24 122.2(2) . . ?
C38 C3 C1 120.2(2) . . ?
C38 C3 C24 117.3(2) . . ?
C5 C4 C16 119.7(2) . . ?
C6 C4 C16 120.6(2) . . ?
C6 C4 C5 119.5(2) . . ?
C4 C5 C21 120.9(2) . . ?
C9 C5 C4 119.5(2) . . ?
C9 C5 C21 119.6(2) . . ?
C4 C6 C50 120.2(2) . . ?
C27 C6 C4 119.1(2) . . ?
C27 C6 C50 120.7(2) . . ?
C8 C7 C35 122.4(2) . . ?
C10 C7 C8 119.4(2) . . ?
C10 C7 C35 118.2(2) . . ?
C68 O8 C70 104.0(3) . . ?
C7 C8 C22 120.0(2) . . ?
C17 C8 C7 119.1(2) . . ?
C17 C8 C22 120.5(2) . . ?
C5 C9 H9 119.2 . . ?
C5 C9 C11 121.6(2) . . ?
C11 C9 H9 119.2 . . ?
C7 C10 H10 118.9 . . ?
C13 C10 C7 122.2(2) . . ?
C13 C10 H10 118.9 . . ?
C9 C11 C51 120.1(3) . . ?
C27 C11 C9 118.1(2) . . ?
C27 C11 C51 121.8(3) . . ?
C2 C12 C40 121.7(2) . . ?
C29 C12 C2 121.1(2) . . ?
C29 C12 C40 117.1(2) . . ?
C10 C13 C34 117.7(2) . . ?
C10 C13 C56 121.1(2) . . ?
C34 C13 C56 121.2(3) . . ?
O3 C14 H14A 110.1 . . ?
O3 C14 H14B 110.1 . . ?
O3 C14 C31 108.2(2) . 2_656 ?
H14A C14 H14B 108.4 . . ?
C31 C14 H14A 110.1 2_656 . ?
C31 C14 H14B 110.1 2_656 . ?
C23 C15 H15 118.9 . . ?
C26 C15 H15 118.9 . . ?
C26 C15 C23 122.2(2) . . ?
C12 C2 As2 114.43(18) . . ?
C12 C2 C22 117.6(2) . . ?
C22 C2 As2 127.90(19) . . ?
C63 O9 C64 109.2(3) . . ?
C8 C17 C41 122.0(2) . . ?
C34 C17 C8 119.6(2) . . ?
C34 C17 C41 118.4(2) . . ?
O2 C18 H18A 110.1 . . ?
O2 C18 H18B 110.1 . . ?
O2 C18 C25 107.9(2) . . ?
H18A C18 H18B 108.4 . . ?
C25 C18 H18A 110.1 . . ?
C25 C18 H18B 110.1 . . ?
C16 C19 H19 119.4 . . ?
C30 C19 C16 121.2(2) . . ?
C30 C19 H19 119.4 . . ?
O2 C20 H20A 110.2 . . ?
O2 C20 H20B 110.2 . . ?
O2 C20 C33 107.7(2) . . ?
H20A C20 H20B 108.5 . . ?
C33 C20 H20A 110.2 . . ?
C33 C20 H20B 110.2 . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 C8 124.3(2) . . ?
C37 C22 C8 116.0(2) . . ?
C37 C22 C2 119.6(2) . . ?
C15 C23 C52 120.6(2) . . ?
C28 C23 C15 117.6(2) . . ?
C28 C23 C52 121.7(2) . . ?
C32 C24 C3 117.7(2) . . ?
C45 C24 C3 122.7(2) . . ?
C45 C24 C32 119.5(2) . . ?
O3 C25 C18 107.7(2) . . ?
O3 C25 H25A 110.2 . . ?
O3 C25 H25B 110.2 . . ?
C18 C25 H25A 110.2 . . ?
C18 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C15 C26 C40 119.3(2) . . ?
C15 C26 C42 120.2(2) . . ?
C40 C26 C42 120.4(2) . . ?
C6 C27 H27 118.9 . . ?
C11 C27 C6 122.2(2) . . ?
C11 C27 H27 118.9 . . ?
C23 C28 H28 119.0 . . ?
C23 C28 C39 121.9(2) . . ?
C39 C28 H28 119.0 . . ?
C12 C29 H29 119.6 . . ?
C36 C29 C12 120.9(2) . . ?
C36 C29 H29 119.6 . . ?
C19 C30 H30 120.5 . . ?
C38 C30 C19 119.0(2) . . ?
C38 C30 H30 120.5 . . ?
O1 C31 C14 107.9(2) . 2_656 ?
O1 C31 H31A 110.1 . . ?
O1 C31 H31B 110.1 . . ?
C14 C31 H31A 110.1 2_656 . ?
C14 C31 H31B 110.1 2_656 . ?
H31A C31 H31B 108.4 . . ?
C24 C32 C49 120.5(2) . . ?
C43 C32 C24 119.6(3) . . ?
C43 C32 C49 119.8(3) . . ?
O1 C33 C20 107.8(2) . . ?
O1 C33 H33A 110.2 . . ?
O1 C33 H33B 110.2 . . ?
C20 C33 H33A 110.2 . . ?
C20 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C13 C34 H34 119.0 . . ?
C17 C34 C13 122.0(2) . . ?
C17 C34 H34 119.0 . . ?
C7 C35 H35A 109.5 . . ?
C7 C35 H35B 109.5 . . ?
C7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36 120.7 . . ?
C29 C36 C37 118.7(2) . . ?
C37 C36 H36 120.7 . . ?
C22 C37 H37 119.0 . . ?
C36 C37 C22 122.0(2) . . ?
C36 C37 H37 119.0 . . ?
C3 C38 H38 119.4 . . ?
C30 C38 C3 121.2(2) . . ?
C30 C38 H38 119.4 . . ?
C28 C39 C40 119.5(2) . . ?
C28 C39 C44 120.0(2) . . ?
C40 C39 C44 120.4(2) . . ?
C26 C40 C12 120.1(2) . . ?
C26 C40 C39 119.2(2) . . ?
C39 C40 C12 120.6(2) . . ?
C17 C41 H41A 109.5 . . ?
C17 C41 H41B 109.5 . . ?
C17 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C26 C42 H42A 109.5 . . ?
C26 C42 H42B 109.5 . . ?
C26 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32 C43 H43 119.2 . . ?
C48 C43 C32 121.7(3) . . ?
C48 C43 H43 119.2 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C24 C45 C46 118.4(3) . . ?
C24 C45 C47 121.1(3) . . ?
C46 C45 C47 120.5(3) . . ?
C45 C46 H46 118.6 . . ?
C48 C46 C45 122.8(3) . . ?
C48 C46 H46 118.6 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 C62 120.6(3) . . ?
C46 C48 C43 117.9(3) . . ?
C46 C48 C62 121.5(3) . . ?
C32 C49 H49A 109.5 . . ?
C32 C49 H49B 109.5 . . ?
C32 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C6 C50 H50A 109.5 . . ?
C6 C50 H50B 109.5 . . ?
C6 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C11 C51 H51A 109.5 . . ?
C11 C51 H51B 109.5 . . ?
C11 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C23 C52 H52A 109.5 . . ?
C23 C52 H52B 109.5 . . ?
C23 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 H53A 109.9 . . ?
O7 C53 H53B 109.9 . . ?
O7 C53 C58 108.8(2) . . ?
H53A C53 H53B 108.3 . . ?
C58 C53 H53A 109.9 . . ?
C58 C53 H53B 109.9 . . ?
O5 C54 H54A 109.6 . . ?
O5 C54 H54B 109.6 . . ?
O5 C54 C60 110.4(2) . . ?
H54A C54 H54B 108.1 . . ?
C60 C54 H54A 109.6 . . ?
C60 C54 H54B 109.6 . . ?
O4 C55 H55A 109.5 . . ?
O4 C55 H55B 109.5 . . ?
O4 C55 C57 110.6(2) . 2_665 ?
H55A C55 H55B 108.1 . . ?
C57 C55 H55A 109.5 2_665 . ?
C57 C55 H55B 109.5 2_665 . ?
C13 C56 H56A 109.5 . . ?
C13 C56 H56B 109.5 . . ?
C13 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O7 C57 C55 109.7(2) . 2_665 ?
O7 C57 H57A 109.7 . . ?
O7 C57 H57B 109.7 . . ?
C55 C57 H57A 109.7 2_665 . ?
C55 C57 H57B 109.7 2_665 . ?
H57A C57 H57B 108.2 . . ?
O5 C58 C53 110.6(3) . . ?
O5 C58 H58A 109.5 . . ?
O5 C58 H58B 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
O6 C59 H59A 110.2 . . ?
O6 C59 H59B 110.2 . . ?
O6 C59 C71 107.6(3) . . ?
H59A C59 H59B 108.5 . . ?
C71 C59 H59A 110.2 . . ?
C71 C59 H59B 110.2 . . ?
O4 C60 C54 109.6(3) . . ?
O4 C60 H60A 109.7 . . ?
O4 C60 H60B 109.7 . . ?
C54 C60 H60A 109.7 . . ?
C54 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
O6 C61 H61A 110.5 . . ?
O6 C61 H61B 110.5 . . ?
O6 C61 C65 106.2(3) . . ?
H61A C61 H61B 108.7 . . ?
C65 C61 H61A 110.5 . . ?
C65 C61 H61B 110.5 . . ?
C48 C62 H62A 109.5 . . ?
C48 C62 H62B 109.5 . . ?
C48 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O9 C63 H63A 110.5 . . ?
O9 C63 H63B 110.5 . . ?
O9 C63 C67 106.4(3) . . ?
H63A C63 H63B 108.6 . . ?
C67 C63 H63A 110.5 . . ?
C67 C63 H63B 110.5 . . ?
O9 C64 H64A 110.3 . . ?
O9 C64 H64B 110.3 . . ?
O9 C64 C69 106.9(3) . . ?
H64A C64 H64B 108.6 . . ?
C69 C64 H64A 110.3 . . ?
C69 C64 H64B 110.3 . . ?
C61 C65 H65A 111.2 . . ?
C61 C65 H65B 111.2 . . ?
H65A C65 H65B 109.1 . . ?
C71 C65 C61 102.7(3) . . ?
C71 C65 H65A 111.2 . . ?
C71 C65 H65B 111.2 . . ?
H66A C66 H66B 108.9 . . ?
C68 C66 H66A 110.8 . . ?
C68 C66 H66B 110.8 . . ?
C72 C66 H66A 110.8 . . ?
C72 C66 H66B 110.8 . . ?
C72 C66 C68 104.6(3) . . ?
C63 C67 H67A 111.6 . . ?
C63 C67 H67B 111.6 . . ?
H67A C67 H67B 109.4 . . ?
C69 C67 C63 101.0(3) . . ?
C69 C67 H67A 111.6 . . ?
C69 C67 H67B 111.6 . . ?
O8 C68 C66 106.5(3) . . ?
O8 C68 H68A 110.4 . . ?
O8 C68 H68B 110.4 . . ?
C66 C68 H68A 110.4 . . ?
C66 C68 H68B 110.4 . . ?
H68A C68 H68B 108.6 . . ?
C64 C69 C67 103.0(3) . . ?
C64 C69 H69A 111.2 . . ?
C64 C69 H69B 111.2 . . ?
C67 C69 H69A 111.2 . . ?
C67 C69 H69B 111.2 . . ?
H69A C69 H69B 109.1 . . ?
O8 C70 H70A 110.5 . . ?
O8 C70 H70B 110.5 . . ?
O8 C70 C72 105.9(4) . . ?
H70A C70 H70B 108.7 . . ?
C72 C70 H70A 110.5 . . ?
C72 C70 H70B 110.5 . . ?
C59 C71 C65 103.2(3) . . ?
C59 C71 H71A 111.1 . . ?
C59 C71 H71B 111.1 . . ?
C65 C71 H71A 111.1 . . ?
C65 C71 H71B 111.1 . . ?
H71A C71 H71B 109.1 . . ?
C66 C72 C70 102.9(3) . . ?
C66 C72 H72A 111.2 . . ?
C66 C72 H72B 111.2 . . ?
C70 C72 H72A 111.2 . . ?
C70 C72 H72B 111.2 . . ?
H72A C72 H72B 109.1 . . ?

_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 0.000 160.8 42.3 ?
2 0.000 0.000 0.500 15.0 2.0 ?
3 0.166 0.339 0.557 19.8 0.5 ?
4 0.834 0.661 0.443 19.8 0.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_1sym
_database_code_depnum_ccdc_archive 'CCDC 2174952'
loop_
_audit_author_name
_audit_author_address
'Gregoire Sieg'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H74 As2 K O6'
_chemical_formula_sum            'C60 H74 As2 K O6'
_chemical_formula_weight         1080.13
_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'
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'

_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                   11.2440(5)
_cell_length_b                   11.7593(6)
_cell_length_c                   11.8985(6)
_cell_angle_alpha                69.008(2)
_cell_angle_beta                 67.573(2)
_cell_angle_gamma                82.513(2)
_cell_volume                     1357.69(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.9081.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             567
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            81354
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.678
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6263
_reflns_number_total             6960
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.044
_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)+(0.0250P)²+0.7823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0592
_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.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C39(H39), C44(H44), C48(H48), C49(H49), C51(H51), C54(H54)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C52(H52A,H52B,H52C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.53636(2) 0.41975(2) 0.45855(2) 0.01293(4) Uani 1 1 d . . . . .
K1 K 0.000000 0.000000 0.500000 0.02109(10) Uani 1 2 d S . P . .
O4 O -0.14533(9) -0.08386(8) 0.76383(9) 0.01595(19) Uani 1 1 d . . . . .
O5 O -0.00514(9) -0.24729(9) 0.63858(9) 0.0173(2) Uani 1 1 d . . . . .
O6 O 0.17925(10) -0.15513(8) 0.39104(9) 0.0169(2) Uani 1 1 d . . . . .
C37 C 0.36259(13) 0.60449(13) 0.12481(13) 0.0171(3) Uani 1 1 d . . . . .
H37 H 0.321086 0.644901 0.065058 0.021 Uiso 1 1 calc R U . . .
C38 C 0.37329(12) 0.43573(12) 0.31122(12) 0.0126(2) Uani 1 1 d . . . . .
C39 C 0.31665(13) 0.49310(13) 0.21893(13) 0.0166(3) Uani 1 1 d . . . . .
H39 H 0.245907 0.455283 0.220801 0.020 Uiso 1 1 calc R U . . .
C40 C 0.52865(12) 0.60089(12) 0.20993(12) 0.0120(2) Uani 1 1 d . . . . .
C1 C 0.47507(12) 0.49286(12) 0.31298(12) 0.0113(2) Uani 1 1 d . . . . .
C42 C 0.65584(12) 0.65234(12) 0.18250(12) 0.0128(2) Uani 1 1 d . . . . .
C43 C 0.76811(13) 0.58569(13) 0.14009(12) 0.0149(3) Uani 1 1 d . . . . .
C31 C -0.05722(13) -0.28102(12) 0.77544(13) 0.0163(3) Uani 1 1 d . . . . .
H31A H 0.005638 -0.262838 0.806678 0.020 Uiso 1 1 calc R U . . .
H31B H -0.076448 -0.369457 0.814907 0.020 Uiso 1 1 calc R U . . .
C44 C 0.46994(13) 0.65643(12) 0.11873(13) 0.0146(3) Uani 1 1 d . . . . .
H44 H 0.504135 0.730794 0.051699 0.017 Uiso 1 1 calc R U . . .
C45 C 0.32869(13) 0.30937(12) 0.40181(13) 0.0136(2) Uani 1 1 d . . . . .
C32 C -0.17838(13) -0.21012(12) 0.81282(13) 0.0175(3) Uani 1 1 d . . . . .
H32A H -0.238807 -0.223708 0.776251 0.021 Uiso 1 1 calc R U . . .
H32B H -0.220756 -0.237318 0.907984 0.021 Uiso 1 1 calc R U . . .
C46 C 0.76012(14) 0.46277(13) 0.13037(14) 0.0193(3) Uani 1 1 d . . . . .
H46A H 0.721651 0.403611 0.217157 0.029 Uiso 1 1 calc R U . . .
H46B H 0.846741 0.436230 0.087758 0.029 Uiso 1 1 calc R U . . .
H46C H 0.706786 0.468570 0.079862 0.029 Uiso 1 1 calc R U . . .
C47 C 0.22210(13) 0.29015(12) 0.51706(13) 0.0150(3) Uani 1 1 d . . . . .
C48 C 0.79190(14) 0.81858(13) 0.13806(13) 0.0188(3) Uani 1 1 d . . . . .
H48 H 0.799868 0.899002 0.135482 0.023 Uiso 1 1 calc R U . . .
C49 C 0.88853(13) 0.63619(14) 0.10152(13) 0.0187(3) Uani 1 1 d . . . . .
H49 H 0.963210 0.589393 0.076541 0.022 Uiso 1 1 calc R U . . .
C50 C 0.66873(13) 0.76977(12) 0.18168(13) 0.0155(3) Uani 1 1 d . . . . .
C51 C 0.18248(14) 0.17100(13) 0.59712(14) 0.0181(3) Uani 1 1 d . . . . .
H51 H 0.108757 0.158116 0.674058 0.022 Uiso 1 1 calc R U . . .
C33 C -0.25471(13) -0.01210(13) 0.80396(14) 0.0192(3) Uani 1 1 d . . . . .
H33A H -0.289801 -0.036142 0.899291 0.023 Uiso 1 1 calc R U . . .
H33B H -0.322531 -0.025051 0.775724 0.023 Uiso 1 1 calc R U . . .
C34 C 0.10858(14) -0.31368(13) 0.59515(14) 0.0188(3) Uani 1 1 d . . . . .
H34A H 0.091294 -0.402240 0.638679 0.023 Uiso 1 1 calc R U . . .
H34B H 0.177777 -0.292142 0.616356 0.023 Uiso 1 1 calc R U . . .
C52 C 0.15525(13) 0.39615(13) 0.55702(14) 0.0180(3) Uani 1 1 d . . . . .
H52A H 0.215604 0.439803 0.568930 0.027 Uiso 1 1 calc R U . . .
H52B H 0.082055 0.366498 0.638320 0.027 Uiso 1 1 calc R U . . .
H52C H 0.124448 0.451363 0.489890 0.027 Uiso 1 1 calc R U . . .
C35 C 0.21470(14) -0.11947(13) 0.25502(13) 0.0180(3) Uani 1 1 d . . . . .
H35A H 0.140955 -0.130959 0.233992 0.022 Uiso 1 1 calc R U . . .
H35B H 0.286734 -0.170194 0.219999 0.022 Uiso 1 1 calc R U . . .
C53 C 0.90283(13) 0.75310(14) 0.09844(13) 0.0205(3) Uani 1 1 d . . . . .
C54 C 0.35190(14) 0.09131(13) 0.45160(15) 0.0202(3) Uani 1 1 d . . . . .
H54 H 0.396421 0.023626 0.429092 0.024 Uiso 1 1 calc R U . . .
C55 C 0.39266(13) 0.20905(13) 0.36746(14) 0.0174(3) Uani 1 1 d . . . . .
C56 C 0.24803(15) 0.07078(13) 0.56722(15) 0.0205(3) Uani 1 1 d . . . . .
C57 C 0.55384(14) 0.84596(13) 0.22620(15) 0.0213(3) Uani 1 1 d . . . . .
H57A H 0.527642 0.893825 0.153171 0.032 Uiso 1 1 calc R U . . .
H57B H 0.576470 0.901006 0.260426 0.032 Uiso 1 1 calc R U . . .
H57C H 0.482656 0.792616 0.293985 0.032 Uiso 1 1 calc R U . . .
C36 C 0.14980(14) -0.28230(12) 0.45173(14) 0.0185(3) Uani 1 1 d . . . . .
H36A H 0.226541 -0.330184 0.420201 0.022 Uiso 1 1 calc R U . . .
H36B H 0.079877 -0.302251 0.430435 0.022 Uiso 1 1 calc R U . . .
C58 C 0.50535(15) 0.22684(14) 0.24246(15) 0.0241(3) Uani 1 1 d . . . . .
H58A H 0.483806 0.287919 0.171704 0.036 Uiso 1 1 calc R U . . .
H58B H 0.525219 0.149479 0.225679 0.036 Uiso 1 1 calc R U . . .
H58C H 0.580333 0.254680 0.248680 0.036 Uiso 1 1 calc R U . . .
C59 C 0.20974(18) -0.05661(14) 0.66089(17) 0.0310(4) Uani 1 1 d . . . . .
H59A H 0.250512 -0.076407 0.725114 0.046 Uiso 1 1 calc R U . . .
H59B H 0.237836 -0.114615 0.613866 0.046 Uiso 1 1 calc R U . . .
H59C H 0.116014 -0.061546 0.704505 0.046 Uiso 1 1 calc R U . . .
C60 C 1.03541(15) 0.80577(18) 0.05289(17) 0.0319(4) Uani 1 1 d . . . . .
H60A H 1.083850 0.807541 -0.035853 0.048 Uiso 1 1 calc R U . . .
H60B H 1.080734 0.755152 0.109308 0.048 Uiso 1 1 calc R U . . .
H60C H 1.027632 0.888789 0.055668 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As1 2.3495(3) 2_666 ?
As1 C1 1.9758(12) . ?
K1 O4 2.7902(9) . ?
K1 O4 2.7902(9) 2_556 ?
K1 O5 2.7774(10) . ?
K1 O5 2.7774(10) 2_556 ?
K1 O6 2.7952(10) . ?
K1 O6 2.7952(10) 2_556 ?
O4 C32 1.4286(16) . ?
O4 C33 1.4222(16) . ?
O5 C31 1.4220(16) . ?
O5 C34 1.4269(16) . ?
O6 C35 1.4209(16) . ?
O6 C36 1.4284(16) . ?
C37 H37 0.9500 . ?
C37 C39 1.386(2) . ?
C37 C44 1.3888(19) . ?
C38 C39 1.3991(18) . ?
C38 C1 1.4108(18) . ?
C38 C45 1.5018(18) . ?
C39 H39 0.9500 . ?
C40 C1 1.4142(18) . ?
C40 C42 1.4985(18) . ?
C40 C44 1.4023(18) . ?
C42 C43 1.4149(18) . ?
C42 C50 1.4033(19) . ?
C43 C46 1.507(2) . ?
C43 C49 1.3916(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5020(19) . ?
C44 H44 0.9500 . ?
C45 C47 1.4009(19) . ?
C45 C55 1.4057(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C51 1.3969(19) . ?
C47 C52 1.5009(19) . ?
C48 H48 0.9500 . ?
C48 C50 1.4007(19) . ?
C48 C53 1.390(2) . ?
C49 H49 0.9500 . ?
C49 C53 1.391(2) . ?
C50 C57 1.5061(19) . ?
C51 H51 0.9500 . ?
C51 C56 1.390(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.500(2) 2_556 ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C36 1.501(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C53 C60 1.511(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.397(2) . ?
C54 C56 1.387(2) . ?
C55 C58 1.507(2) . ?
C56 C59 1.509(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 As1 As1 94.57(4) . 2_666 ?
O4 K1 O4 180.0 . 2_556 ?
O4 K1 O6 119.21(3) 2_556 2_556 ?
O4 K1 O6 60.79(3) . 2_556 ?
O4 K1 O6 119.21(3) . . ?
O4 K1 O6 60.79(3) 2_556 . ?
O5 K1 O4 60.51(3) . . ?
O5 K1 O4 60.51(3) 2_556 2_556 ?
O5 K1 O4 119.49(3) 2_556 . ?
O5 K1 O4 119.49(3) . 2_556 ?
O5 K1 O5 180.0 . 2_556 ?
O5 K1 O6 119.90(3) . 2_556 ?
O5 K1 O6 60.10(3) 2_556 2_556 ?
O5 K1 O6 60.10(3) . . ?
O5 K1 O6 119.90(3) 2_556 . ?
O6 K1 O6 180.0 . 2_556 ?
C32 O4 K1 113.37(8) . . ?
C33 O4 K1 114.80(8) . . ?
C33 O4 C32 111.34(10) . . ?
C31 O5 K1 116.50(7) . . ?
C31 O5 C34 111.98(10) . . ?
C34 O5 K1 116.34(8) . . ?
C35 O6 K1 113.34(7) . . ?
C35 O6 C36 111.19(10) . . ?
C36 O6 K1 116.03(8) . . ?
C39 C37 H37 120.3 . . ?
C39 C37 C44 119.33(12) . . ?
C44 C37 H37 120.3 . . ?
C39 C38 C1 120.36(12) . . ?
C39 C38 C45 118.24(12) . . ?
C1 C38 C45 121.28(11) . . ?
C37 C39 C38 120.73(12) . . ?
C37 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C1 C40 C42 123.06(11) . . ?
C44 C40 C1 119.72(12) . . ?
C44 C40 C42 116.77(11) . . ?
C38 C1 As1 119.01(9) . . ?
C38 C1 C40 118.22(11) . . ?
C40 C1 As1 122.78(9) . . ?
C43 C42 C40 118.11(12) . . ?
C50 C42 C40 122.43(12) . . ?
C50 C42 C43 118.96(12) . . ?
C42 C43 C46 121.19(12) . . ?
C49 C43 C42 119.67(13) . . ?
C49 C43 C46 119.08(12) . . ?
O5 C31 H31A 110.0 . . ?
O5 C31 H31B 110.0 . . ?
O5 C31 C32 108.44(11) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C37 C44 C40 121.06(12) . . ?
C37 C44 H44 119.5 . . ?
C40 C44 H44 119.5 . . ?
C47 C45 C38 121.19(12) . . ?
C47 C45 C55 119.71(12) . . ?
C55 C45 C38 119.06(12) . . ?
O4 C32 C31 108.41(11) . . ?
O4 C32 H32A 110.0 . . ?
O4 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 C52 120.33(12) . . ?
C51 C47 C45 119.20(13) . . ?
C51 C47 C52 120.40(12) . . ?
C50 C48 H48 119.0 . . ?
C53 C48 H48 119.0 . . ?
C53 C48 C50 122.10(13) . . ?
C43 C49 H49 119.0 . . ?
C53 C49 C43 121.97(13) . . ?
C53 C49 H49 119.0 . . ?
C42 C50 C57 122.07(12) . . ?
C48 C50 C42 119.43(13) . . ?
C48 C50 C57 118.50(13) . . ?
C47 C51 H51 119.1 . . ?
C56 C51 C47 121.77(13) . . ?
C56 C51 H51 119.1 . . ?
O4 C33 H33A 110.0 . . ?
O4 C33 H33B 110.0 . . ?
O4 C33 C35 108.65(11) . 2_556 ?
H33A C33 H33B 108.3 . . ?
C35 C33 H33A 110.0 2_556 . ?
C35 C33 H33B 110.0 2_556 . ?
O5 C34 H34A 110.0 . . ?
O5 C34 H34B 110.0 . . ?
O5 C34 C36 108.68(11) . . ?
H34A C34 H34B 108.3 . . ?
C36 C34 H34A 110.0 . . ?
C36 C34 H34B 110.0 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O6 C35 C33 108.65(11) . 2_556 ?
O6 C35 H35A 110.0 . . ?
O6 C35 H35B 110.0 . . ?
C33 C35 H35A 110.0 2_556 . ?
C33 C35 H35B 110.0 2_556 . ?
H35A C35 H35B 108.3 . . ?
C48 C53 C49 117.81(13) . . ?
C48 C53 C60 121.84(15) . . ?
C49 C53 C60 120.35(14) . . ?
C55 C54 H54 119.2 . . ?
C56 C54 H54 119.2 . . ?
C56 C54 C55 121.63(13) . . ?
C45 C55 C58 120.96(13) . . ?
C54 C55 C45 119.30(13) . . ?
C54 C55 C58 119.73(13) . . ?
C51 C56 C59 120.54(14) . . ?
C54 C56 C51 118.30(13) . . ?
C54 C56 C59 121.12(14) . . ?
C50 C57 H57A 109.5 . . ?
C50 C57 H57B 109.5 . . ?
C50 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O6 C36 C34 108.80(11) . . ?
O6 C36 H36A 109.9 . . ?
O6 C36 H36B 109.9 . . ?
C34 C36 H36A 109.9 . . ?
C34 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C53 C60 H60A 109.5 . . ?
C53 C60 H60B 109.5 . . ?
C53 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2174951'
loop_
_audit_author_name
_audit_author_address
'Gregoire Sieg'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H55 As2 N'
_chemical_formula_sum            'C54 H55 As2 N'
_chemical_formula_weight         867.83
_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'
N N 0.0061 0.0033 '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                   11.2536(14)
_cell_length_b                   11.3183(14)
_cell_length_c                   20.673(2)
_cell_angle_alpha                98.509(3)
_cell_angle_beta                 99.330(4)
_cell_angle_gamma                102.359(3)
_cell_volume                     2492.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8748.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.275
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9318
_reflns_number_total             11181
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         11181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.055
_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)+(0.0386P)²+1.2775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C4(H4), C5(H5), C21(H21), C22(H22), C25(H25), C27(H27),
 C32(H32), C33(H33), C35(H35), C38(H38), C40(H40), C41(H41), C43(H43), C45(H45),
  C47(H47), C48(H48), C49(H49)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C44(H44A,
 H44B,H44C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.26846(2) 0.58485(2) 0.31209(2) 0.01682(5) Uani 1 1 d . . . . .
As2 As 0.27292(2) 0.59607(2) 0.19606(2) 0.02240(6) Uani 1 1 d . . . . .
C30 C 0.07319(16) 0.53220(16) 0.38479(8) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.05639(19) 0.77597(19) 0.15392(10) 0.0272(4) Uani 1 1 d . . . . .
H13 H 0.089866 0.861118 0.155572 0.033 Uiso 1 1 calc R U . . .
N1 N 0.27377(15) 0.46053(14) 0.24062(8) 0.0221(3) Uani 1 1 d . . . . .
C9 C -0.04668(17) 0.50540(17) 0.39783(9) 0.0221(4) Uani 1 1 d . . . . .
H9 H -0.058858 0.486163 0.439845 0.027 Uiso 1 1 calc R U . . .
C4 C 0.29781(17) 0.44160(19) 0.51576(9) 0.0238(4) Uani 1 1 d . . . . .
H4 H 0.312286 0.369020 0.530066 0.029 Uiso 1 1 calc R U . . .
C5 C 0.35308(18) 0.65897(19) 0.52562(9) 0.0283(4) Uani 1 1 d . . . . .
H5 H 0.404574 0.737248 0.547564 0.034 Uiso 1 1 calc R U . . .
C6 C 0.37710(17) 0.5543(2) 0.54691(9) 0.0265(4) Uani 1 1 d . . . . .
C7 C 0.47557(19) 0.85467(18) 0.27888(12) 0.0312(5) Uani 1 1 d . . . . .
C8 C 0.10681(18) 0.30802(17) 0.43922(10) 0.0242(4) Uani 1 1 d . . . . .
H8A H 0.151753 0.242826 0.439530 0.036 Uiso 1 1 calc R U . . .
H8B H 0.063258 0.304239 0.393613 0.036 Uiso 1 1 calc R U . . .
H8C H 0.046436 0.296557 0.468396 0.036 Uiso 1 1 calc R U . . .
C3 C 0.18941(18) 0.34453(18) 0.21996(10) 0.0240(4) Uani 1 1 d . . . . .
C10 C 0.04598(16) 0.73455(17) 0.21302(9) 0.0219(4) Uani 1 1 d . . . . .
C11 C 0.19720(16) 0.43129(17) 0.46395(9) 0.0194(4) Uani 1 1 d . . . . .
C12 C -0.01214(16) 0.56465(16) 0.27482(9) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.45448(18) 0.65014(19) 0.20133(10) 0.0265(4) Uani 1 1 d . . . . .
C14 C 0.2324(2) 0.77070(18) 0.45397(10) 0.0341(5) Uani 1 1 d . . . . .
H14A H 0.260600 0.781272 0.412294 0.051 Uiso 1 1 calc R U . . .
H14B H 0.277881 0.840652 0.489469 0.051 Uiso 1 1 calc R U . . .
H14C H 0.143276 0.766637 0.447676 0.051 Uiso 1 1 calc R U . . .
C15 C -0.00161(16) 0.60856(17) 0.21086(9) 0.0192(4) Uani 1 1 d . . . . .
C16 C 0.25596(17) 0.65313(18) 0.47312(9) 0.0236(4) Uani 1 1 d . . . . .
C17 C 0.5086(2) 0.5748(2) 0.16049(10) 0.0293(5) Uani 1 1 d . . . . .
C18 C 0.08482(19) 0.82518(18) 0.27856(10) 0.0261(4) Uani 1 1 d . . . . .
H18A H 0.165210 0.818328 0.302153 0.039 Uiso 1 1 calc R U . . .
H18B H 0.022432 0.806938 0.306042 0.039 Uiso 1 1 calc R U . . .
H18C H 0.092022 0.909038 0.269986 0.039 Uiso 1 1 calc R U . . .
C19 C 0.17938(16) 0.53757(17) 0.44042(8) 0.0182(4) Uani 1 1 d . . . . .
C20 C 0.49794(18) 0.86906(18) 0.34817(12) 0.0327(5) Uani 1 1 d . . . . .
C21 C 0.7061(2) 0.7243(2) 0.19682(12) 0.0381(5) Uani 1 1 d . . . . .
H21 H 0.791740 0.748900 0.195610 0.046 Uiso 1 1 calc R U . . .
C22 C -0.14799(17) 0.50659(18) 0.35010(10) 0.0249(4) Uani 1 1 d . . . . .
H22 H -0.229405 0.486340 0.358960 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0195(2) 0.6970(2) 0.09254(10) 0.0322(5) Uani 1 1 d . . . . .
C24 C -0.04671(18) 0.52752(18) 0.14918(9) 0.0238(4) Uani 1 1 d . . . . .
C25 C 0.6345(2) 0.6130(2) 0.15988(11) 0.0361(5) Uani 1 1 d . . . . .
H25 H 0.671796 0.561220 0.133479 0.043 Uiso 1 1 calc R U . . .
C26 C 0.52688(19) 0.76460(19) 0.23794(11) 0.0287(4) Uani 1 1 d . . . . .
C27 C -0.13016(16) 0.53726(18) 0.28976(9) 0.0227(4) Uani 1 1 d . . . . .
H27 H -0.199813 0.539798 0.257644 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5135(2) 0.3358(2) 0.19829(12) 0.0416(6) Uani 1 1 d . . . . .
H28A H 0.602780 0.370091 0.202658 0.062 Uiso 1 1 calc R U . . .
H28B H 0.498801 0.249568 0.203522 0.062 Uiso 1 1 calc R U . . .
H28C H 0.482912 0.383031 0.232845 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4463(2) 0.3432(2) 0.13059(11) 0.0377(5) Uani 1 1 d . . . . .
C1 C 0.09126(15) 0.55857(15) 0.32180(8) 0.0153(3) Uani 1 1 d . . . . .
C31 C 0.48326(19) 0.5629(2) 0.60415(10) 0.0353(5) Uani 1 1 d . . . . .
H31A H 0.457206 0.502537 0.631667 0.053 Uiso 1 1 calc R U . . .
H31B H 0.506552 0.645982 0.631469 0.053 Uiso 1 1 calc R U . . .
H31C H 0.554696 0.545886 0.586347 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1542(2) 0.2869(2) 0.15307(10) 0.0326(5) Uani 1 1 d . . . . .
H32 H 0.183543 0.328235 0.119815 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6529(2) 0.7999(2) 0.23554(12) 0.0349(5) Uani 1 1 d . . . . .
H33 H 0.702250 0.876670 0.260847 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4371(2) 0.4580(2) 0.11450(10) 0.0327(5) Uani 1 1 d . . . . .
C35 C 0.45113(19) 0.9562(2) 0.38490(14) 0.0417(6) Uani 1 1 d . . . . .
H35 H 0.466370 0.965903 0.432174 0.050 Uiso 1 1 calc R U . . .
C36 C 0.4108(2) 0.9310(2) 0.24701(14) 0.0424(6) Uani 1 1 d . . . . .
C37 C 0.3688(2) 0.4620(2) 0.05182(10) 0.0372(5) Uani 1 1 d . . . . .
C38 C 0.0765(2) 0.1695(2) 0.13490(11) 0.0404(6) Uani 1 1 d . . . . .
H38 H 0.053984 0.130540 0.089202 0.049 Uiso 1 1 calc R U . . .
C39 C -0.11095(19) 0.39439(18) 0.14478(10) 0.0273(4) Uani 1 1 d . . . . .
H39A H -0.068498 0.362012 0.180902 0.041 Uiso 1 1 calc R U . . .
H39B H -0.108604 0.346540 0.101635 0.041 Uiso 1 1 calc R U . . .
H39C H -0.197492 0.388099 0.148949 0.041 Uiso 1 1 calc R U . . .
C40 C -0.0336(2) 0.5733(2) 0.09098(10) 0.0316(5) Uani 1 1 d . . . . .
H40 H -0.061727 0.518595 0.049090 0.038 Uiso 1 1 calc R U . . .
C41 C 0.14618(19) 0.28111(18) 0.26785(10) 0.0259(4) Uani 1 1 d . . . . .
H41 H 0.171418 0.318198 0.313796 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5684(2) 0.7912(2) 0.38445(11) 0.0354(5) Uani 1 1 d . . . . .
H42A H 0.656183 0.834938 0.398498 0.053 Uiso 1 1 calc R U . . .
H42B H 0.560779 0.712915 0.354646 0.053 Uiso 1 1 calc R U . . .
H42C H 0.534086 0.775016 0.423813 0.053 Uiso 1 1 calc R U . . .
C43 C 0.0665(2) 0.16415(19) 0.24893(12) 0.0343(5) Uani 1 1 d . . . . .
H43 H 0.036247 0.122483 0.281837 0.041 Uiso 1 1 calc R U . . .
C44 C 0.3601(2) 0.5834(2) 0.03154(11) 0.0405(6) Uani 1 1 d . . . . .
H44A H 0.318747 0.568437 -0.015464 0.061 Uiso 1 1 calc R U . . .
H44B H 0.443775 0.636449 0.037582 0.061 Uiso 1 1 calc R U . . .
H44C H 0.312168 0.623891 0.059348 0.061 Uiso 1 1 calc R U . . .
C45 C 0.3668(2) 1.0167(2) 0.28591(17) 0.0511(8) Uani 1 1 d . . . . .
H45 H 0.323978 1.068757 0.264607 0.061 Uiso 1 1 calc R U . . .
C46 C 0.3834(2) 1.0287(2) 0.35460(17) 0.0483(7) Uani 1 1 d . . . . .
C47 C 0.3119(3) 0.3529(3) 0.00718(12) 0.0479(6) Uani 1 1 d . . . . .
H47 H 0.264270 0.356168 -0.034620 0.057 Uiso 1 1 calc R U . . .
C48 C 0.0314(2) 0.1084(2) 0.18225(12) 0.0392(5) Uani 1 1 d . . . . .
H48 H -0.023429 0.028710 0.169150 0.047 Uiso 1 1 calc R U . . .
C49 C 0.3901(3) 0.2366(2) 0.08370(13) 0.0493(7) Uani 1 1 d . . . . .
H49 H 0.398290 0.159569 0.094412 0.059 Uiso 1 1 calc R U . . .
C50 C 0.0369(3) 0.7440(2) 0.02901(11) 0.0487(7) Uani 1 1 d . . . . .
H50A H 0.031054 0.829903 0.034155 0.073 Uiso 1 1 calc R U . . .
H50B H -0.027896 0.693667 -0.008309 0.073 Uiso 1 1 calc R U . . .
H50C H 0.118637 0.738725 0.020045 0.073 Uiso 1 1 calc R U . . .
C51 C 0.3221(3) 0.2386(3) 0.02156(13) 0.0550(7) Uani 1 1 d . . . . .
C52 C 0.3231(2) 1.1129(2) 0.39473(18) 0.0646(9) Uani 1 1 d . . . . .
H52A H 0.242133 1.066225 0.399662 0.097 Uiso 1 1 calc R U . . .
H52B H 0.311925 1.180519 0.371617 0.097 Uiso 1 1 calc R U . . .
H52C H 0.376272 1.146517 0.438951 0.097 Uiso 1 1 calc R U . . .
C53 C 0.3891(3) 0.9200(3) 0.17234(16) 0.0634(9) Uani 1 1 d . . . . .
H53A H 0.335477 0.838752 0.151011 0.095 Uiso 1 1 calc R U . . .
H53B H 0.468783 0.929938 0.157840 0.095 Uiso 1 1 calc R U . . .
H53C H 0.348902 0.984147 0.159540 0.095 Uiso 1 1 calc R U . . .
C54 C 0.2609(4) 0.1212(3) -0.02883(16) 0.0821(11) Uani 1 1 d . . . . .
H54A H 0.176175 0.089892 -0.022601 0.123 Uiso 1 1 calc R U . . .
H54B H 0.308696 0.059480 -0.022441 0.123 Uiso 1 1 calc R U . . .
H54C H 0.258243 0.138329 -0.074087 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As2 2.4289(4) . ?
As1 N1 1.9016(16) . ?
As1 C1 1.9997(17) . ?
As2 N1 1.9036(15) . ?
As2 C2 1.983(2) . ?
C30 C9 1.397(2) . ?
C30 C19 1.502(2) . ?
C30 C1 1.414(2) . ?
C13 H13 0.9500 . ?
C13 C10 1.385(3) . ?
C13 C23 1.384(3) . ?
N1 C3 1.406(3) . ?
C9 H9 0.9500 . ?
C9 C22 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C6 1.386(3) . ?
C4 C11 1.398(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C5 C16 1.393(3) . ?
C6 C31 1.515(3) . ?
C7 C20 1.392(3) . ?
C7 C26 1.498(3) . ?
C7 C36 1.412(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C11 1.502(3) . ?
C3 C32 1.393(3) . ?
C3 C41 1.396(3) . ?
C10 C15 1.403(3) . ?
C10 C18 1.511(3) . ?
C11 C19 1.403(3) . ?
C12 C15 1.493(2) . ?
C12 C27 1.393(3) . ?
C12 C1 1.411(2) . ?
C2 C17 1.410(3) . ?
C2 C26 1.405(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C16 1.507(3) . ?
C15 C24 1.403(3) . ?
C16 C19 1.406(3) . ?
C17 C25 1.392(3) . ?
C17 C34 1.491(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C35 1.399(3) . ?
C20 C42 1.507(3) . ?
C21 H21 0.9500 . ?
C21 C25 1.379(4) . ?
C21 C33 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C27 1.377(3) . ?
C23 C40 1.393(3) . ?
C23 C50 1.513(3) . ?
C24 C39 1.508(3) . ?
C24 C40 1.396(3) . ?
C25 H25 0.9500 . ?
C26 C33 1.399(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.502(3) . ?
C29 C34 1.408(3) . ?
C29 C49 1.387(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C38 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C37 1.408(3) . ?
C35 H35 0.9500 . ?
C35 C46 1.382(4) . ?
C36 C45 1.392(3) . ?
C36 C53 1.505(4) . ?
C37 C44 1.512(3) . ?
C37 C47 1.385(4) . ?
C38 H38 0.9500 . ?
C38 C48 1.381(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C43 1.391(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C48 1.383(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.384(4) . ?
C46 C52 1.511(3) . ?
C47 H47 0.9500 . ?
C47 C51 1.394(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C51 1.391(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C54 1.514(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 As1 As2 50.37(5) . . ?
N1 As1 C1 106.77(7) . . ?
C1 As1 As2 107.35(5) . . ?
N1 As2 As1 50.30(5) . . ?
N1 As2 C2 97.81(7) . . ?
C2 As2 As1 100.35(6) . . ?
C9 C30 C19 117.74(15) . . ?
C9 C30 C1 119.75(16) . . ?
C1 C30 C19 122.44(15) . . ?
C10 C13 H13 119.0 . . ?
C23 C13 H13 119.0 . . ?
C23 C13 C10 121.98(19) . . ?
As1 N1 As2 79.33(6) . . ?
C3 N1 As1 125.53(12) . . ?
C3 N1 As2 124.79(12) . . ?
C30 C9 H9 119.7 . . ?
C22 C9 C30 120.66(17) . . ?
C22 C9 H9 119.7 . . ?
C6 C4 H4 118.9 . . ?
C6 C4 C11 122.12(18) . . ?
C11 C4 H4 118.9 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C16 122.18(19) . . ?
C16 C5 H5 118.9 . . ?
C4 C6 C31 120.91(19) . . ?
C5 C6 C4 117.79(17) . . ?
C5 C6 C31 121.25(19) . . ?
C20 C7 C26 120.59(18) . . ?
C20 C7 C36 119.9(2) . . ?
C36 C7 C26 119.4(2) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C8 H8A 109.5 . . ?
C11 C8 H8B 109.5 . . ?
C11 C8 H8C 109.5 . . ?
C32 C3 N1 121.70(18) . . ?
C32 C3 C41 118.72(19) . . ?
C41 C3 N1 119.43(17) . . ?
C13 C10 C15 119.17(17) . . ?
C13 C10 C18 119.81(17) . . ?
C15 C10 C18 121.02(17) . . ?
C4 C11 C8 118.38(17) . . ?
C4 C11 C19 119.04(17) . . ?
C19 C11 C8 122.42(16) . . ?
C27 C12 C15 117.01(15) . . ?
C27 C12 C1 119.52(16) . . ?
C1 C12 C15 123.31(15) . . ?
C17 C2 As2 117.31(16) . . ?
C26 C2 As2 122.87(14) . . ?
C26 C2 C17 119.46(18) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
C10 C15 C12 118.81(16) . . ?
C10 C15 C24 120.08(17) . . ?
C24 C15 C12 120.94(16) . . ?
C5 C16 C14 119.46(18) . . ?
C5 C16 C19 119.21(18) . . ?
C19 C16 C14 121.29(17) . . ?
C2 C17 C34 123.62(19) . . ?
C25 C17 C2 119.1(2) . . ?
C25 C17 C34 117.20(19) . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C30 121.45(16) . . ?
C11 C19 C16 119.43(16) . . ?
C16 C19 C30 118.89(16) . . ?
C7 C20 C35 119.0(2) . . ?
C7 C20 C42 121.77(19) . . ?
C35 C20 C42 119.2(2) . . ?
C25 C21 H21 120.1 . . ?
C25 C21 C33 119.8(2) . . ?
C33 C21 H21 120.1 . . ?
C9 C22 H22 120.1 . . ?
C27 C22 C9 119.71(17) . . ?
C27 C22 H22 120.1 . . ?
C13 C23 C40 118.12(19) . . ?
C13 C23 C50 120.8(2) . . ?
C40 C23 C50 121.1(2) . . ?
C15 C24 C39 121.50(17) . . ?
C40 C24 C15 118.52(18) . . ?
C40 C24 C39 119.97(17) . . ?
C17 C25 H25 119.3 . . ?
C21 C25 C17 121.4(2) . . ?
C21 C25 H25 119.3 . . ?
C2 C26 C7 123.32(18) . . ?
C33 C26 C7 117.1(2) . . ?
C33 C26 C2 119.55(19) . . ?
C12 C27 H27 119.3 . . ?
C22 C27 C12 121.38(17) . . ?
C22 C27 H27 119.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C34 C29 C28 120.5(2) . . ?
C49 C29 C28 120.3(2) . . ?
C49 C29 C34 119.2(2) . . ?
C30 C1 As1 113.09(12) . . ?
C12 C1 As1 128.07(13) . . ?
C12 C1 C30 118.84(15) . . ?
C6 C31 H31A 109.5 . . ?
C6 C31 H31B 109.5 . . ?
C6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32 119.9 . . ?
C38 C32 C3 120.1(2) . . ?
C38 C32 H32 119.9 . . ?
C21 C33 C26 120.7(2) . . ?
C21 C33 H33 119.6 . . ?
C26 C33 H33 119.6 . . ?
C29 C34 C17 120.46(19) . . ?
C37 C34 C17 119.88(19) . . ?
C37 C34 C29 119.4(2) . . ?
C20 C35 H35 118.9 . . ?
C46 C35 C20 122.1(3) . . ?
C46 C35 H35 118.9 . . ?
C7 C36 C53 120.9(2) . . ?
C45 C36 C7 118.8(3) . . ?
C45 C36 C53 120.4(2) . . ?
C34 C37 C44 121.2(2) . . ?
C47 C37 C34 119.3(2) . . ?
C47 C37 C44 119.5(2) . . ?
C32 C38 H38 119.5 . . ?
C48 C38 C32 120.9(2) . . ?
C48 C38 H38 119.5 . . ?
C24 C39 H39A 109.5 . . ?
C24 C39 H39B 109.5 . . ?
C24 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C23 C40 C24 121.91(19) . . ?
C23 C40 H40 119.0 . . ?
C24 C40 H40 119.0 . . ?
C3 C41 H41 119.7 . . ?
C43 C41 C3 120.62(19) . . ?
C43 C41 H41 119.7 . . ?
C20 C42 H42A 109.5 . . ?
C20 C42 H42B 109.5 . . ?
C20 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43 120.0 . . ?
C48 C43 C41 120.1(2) . . ?
C48 C43 H43 120.0 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 H45 118.9 . . ?
C46 C45 C36 122.2(2) . . ?
C46 C45 H45 118.9 . . ?
C35 C46 C45 118.0(2) . . ?
C35 C46 C52 121.0(3) . . ?
C45 C46 C52 121.0(3) . . ?
C37 C47 H47 118.9 . . ?
C37 C47 C51 122.2(2) . . ?
C51 C47 H47 118.9 . . ?
C38 C48 C43 119.5(2) . . ?
C38 C48 H48 120.3 . . ?
C43 C48 H48 120.3 . . ?
C29 C49 H49 118.9 . . ?
C29 C49 C51 122.2(2) . . ?
C51 C49 H49 118.9 . . ?
C23 C50 H50A 109.5 . . ?
C23 C50 H50B 109.5 . . ?
C23 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C54 120.9(3) . . ?
C49 C51 C47 117.6(3) . . ?
C49 C51 C54 121.5(3) . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C36 C53 H53A 109.5 . . ?
C36 C53 H53B 109.5 . . ?
C36 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 N1 C3 C32 145.19(16) . . . . ?
As1 N1 C3 C41 -39.4(2) . . . . ?
As2 N1 C3 C32 42.5(2) . . . . ?
As2 N1 C3 C41 -142.05(15) . . . . ?
As2 C2 C17 C25 176.41(14) . . . . ?
As2 C2 C17 C34 -0.3(2) . . . . ?
As2 C2 C26 C7 2.7(3) . . . . ?
As2 C2 C26 C33 -175.58(15) . . . . ?
C30 C9 C22 C27 -1.5(3) . . . . ?
C13 C10 C15 C12 179.81(17) . . . . ?
C13 C10 C15 C24 -4.8(3) . . . . ?
C13 C23 C40 C24 -1.9(3) . . . . ?
N1 C3 C32 C38 176.24(19) . . . . ?
N1 C3 C41 C43 -177.46(18) . . . . ?
C9 C30 C19 C11 68.8(2) . . . . ?
C9 C30 C19 C16 -105.8(2) . . . . ?
C9 C30 C1 As1 -176.74(13) . . . . ?
C9 C30 C1 C12 3.9(2) . . . . ?
C9 C22 C27 C12 1.5(3) . . . . ?
C4 C11 C19 C30 179.85(16) . . . . ?
C4 C11 C19 C16 -5.6(3) . . . . ?
C5 C16 C19 C30 178.74(17) . . . . ?
C5 C16 C19 C11 4.1(3) . . . . ?
C6 C4 C11 C8 -172.17(17) . . . . ?
C6 C4 C11 C19 3.2(3) . . . . ?
C6 C5 C16 C14 178.00(19) . . . . ?
C6 C5 C16 C19 0.0(3) . . . . ?
C7 C20 C35 C46 -0.1(3) . . . . ?
C7 C26 C33 C21 -177.38(19) . . . . ?
C7 C36 C45 C46 -0.6(3) . . . . ?
C8 C11 C19 C30 -4.9(3) . . . . ?
C8 C11 C19 C16 169.61(17) . . . . ?
C3 C32 C38 C48 0.9(3) . . . . ?
C3 C41 C43 C48 1.3(3) . . . . ?
C10 C13 C23 C40 2.3(3) . . . . ?
C10 C13 C23 C50 -177.5(2) . . . . ?
C10 C15 C24 C39 -173.33(17) . . . . ?
C10 C15 C24 C40 5.2(3) . . . . ?
C11 C4 C6 C5 0.7(3) . . . . ?
C11 C4 C6 C31 178.33(18) . . . . ?
C12 C15 C24 C39 2.0(3) . . . . ?
C12 C15 C24 C40 -179.55(17) . . . . ?
C2 C17 C25 C21 -1.9(3) . . . . ?
C2 C17 C34 C29 -105.6(2) . . . . ?
C2 C17 C34 C37 80.3(3) . . . . ?
C2 C26 C33 C21 1.0(3) . . . . ?
C14 C16 C19 C30 0.8(3) . . . . ?
C14 C16 C19 C11 -173.92(18) . . . . ?
C15 C12 C27 C22 -174.22(17) . . . . ?
C15 C12 C1 As1 -8.0(3) . . . . ?
C15 C12 C1 C30 171.27(16) . . . . ?
C15 C24 C40 C23 -1.8(3) . . . . ?
C16 C5 C6 C4 -2.4(3) . . . . ?
C16 C5 C6 C31 -179.97(19) . . . . ?
C17 C2 C26 C7 175.62(18) . . . . ?
C17 C2 C26 C33 -2.7(3) . . . . ?
C17 C34 C37 C44 -3.7(3) . . . . ?
C17 C34 C37 C47 174.3(2) . . . . ?
C18 C10 C15 C12 -0.7(3) . . . . ?
C18 C10 C15 C24 174.71(17) . . . . ?
C19 C30 C9 C22 175.96(17) . . . . ?
C19 C30 C1 As1 6.2(2) . . . . ?
C19 C30 C1 C12 -173.13(16) . . . . ?
C20 C7 C26 C2 104.1(2) . . . . ?
C20 C7 C26 C33 -77.6(2) . . . . ?
C20 C7 C36 C45 -2.2(3) . . . . ?
C20 C7 C36 C53 178.0(2) . . . . ?
C20 C35 C46 C45 -2.7(3) . . . . ?
C20 C35 C46 C52 173.8(2) . . . . ?
C23 C13 C10 C15 1.0(3) . . . . ?
C23 C13 C10 C18 -178.54(18) . . . . ?
C25 C17 C34 C29 77.7(2) . . . . ?
C25 C17 C34 C37 -96.5(2) . . . . ?
C25 C21 C33 C26 0.2(3) . . . . ?
C26 C7 C20 C35 178.44(18) . . . . ?
C26 C7 C20 C42 -3.1(3) . . . . ?
C26 C7 C36 C45 -178.16(19) . . . . ?
C26 C7 C36 C53 2.1(3) . . . . ?
C26 C2 C17 C25 3.1(3) . . . . ?
C26 C2 C17 C34 -173.58(18) . . . . ?
C27 C12 C15 C10 103.3(2) . . . . ?
C27 C12 C15 C24 -72.0(2) . . . . ?
C27 C12 C1 As1 176.81(13) . . . . ?
C27 C12 C1 C30 -3.9(3) . . . . ?
C28 C29 C34 C17 8.7(3) . . . . ?
C28 C29 C34 C37 -177.1(2) . . . . ?
C28 C29 C49 C51 177.0(2) . . . . ?
C29 C34 C37 C44 -177.9(2) . . . . ?
C29 C34 C37 C47 0.1(3) . . . . ?
C29 C49 C51 C47 0.1(4) . . . . ?
C29 C49 C51 C54 -179.7(3) . . . . ?
C1 C30 C9 C22 -1.2(3) . . . . ?
C1 C30 C19 C11 -114.1(2) . . . . ?
C1 C30 C19 C16 71.3(2) . . . . ?
C1 C12 C15 C10 -72.0(2) . . . . ?
C1 C12 C15 C24 112.7(2) . . . . ?
C1 C12 C27 C22 1.3(3) . . . . ?
C32 C3 C41 C43 -1.9(3) . . . . ?
C32 C38 C48 C43 -1.5(4) . . . . ?
C33 C21 C25 C17 0.3(3) . . . . ?
C34 C17 C25 C21 174.98(19) . . . . ?
C34 C29 C49 C51 -1.5(4) . . . . ?
C34 C37 C47 C51 -1.5(4) . . . . ?
C36 C7 C20 C35 2.5(3) . . . . ?
C36 C7 C20 C42 -178.99(19) . . . . ?
C36 C7 C26 C2 -80.0(3) . . . . ?
C36 C7 C26 C33 98.3(2) . . . . ?
C36 C45 C46 C35 3.0(3) . . . . ?
C36 C45 C46 C52 -173.5(2) . . . . ?
C37 C47 C51 C49 1.4(4) . . . . ?
C37 C47 C51 C54 -178.8(3) . . . . ?
C39 C24 C40 C23 176.7(2) . . . . ?
C41 C3 C32 C38 0.8(3) . . . . ?
C41 C43 C48 C38 0.4(3) . . . . ?
C42 C20 C35 C46 -178.58(19) . . . . ?
C44 C37 C47 C51 176.5(2) . . . . ?
C49 C29 C34 C17 -172.8(2) . . . . ?
C49 C29 C34 C37 1.4(3) . . . . ?
C50 C23 C40 C24 177.9(2) . . . . ?
C53 C36 C45 C46 179.1(2) . . . . ?

_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 0.205 0.000 0.705 480.9 97.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mester2as2asym
_database_code_depnum_ccdc_archive 'CCDC 2174953'
loop_
_audit_author_name
_audit_author_address
'Gregoire Sieg'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 As2'
_chemical_formula_sum            'C48 H50 As2'
_chemical_formula_weight         776.72
_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'

_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                   10.701(6)
_cell_length_b                   11.234(7)
_cell_length_c                   22.349(14)
_cell_angle_alpha                97.97(5)
_cell_angle_beta                 102.80(5)
_cell_angle_gamma                94.98(5)
_cell_volume                     2575(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      1.79
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.1528
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18831
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.844
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
 207 frames, detector distance = 110 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4741
_reflns_number_total             9186
_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       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0968P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C33(H33), C5(H5), C27(H27), C11(H11), C20(H20), C18(H18), C9(H9),
 C29(H29), C3(H3), C28(H28), C4(H4), C44(H44), C42(H42)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C23(H23A,H23B,
 H23C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C14(H14A,H14B,H14C),
 C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.46679(7) 0.46729(6) 0.23889(4) 0.0348(2) Uani 1 1 d . . . . .
As2 As 0.37078(7) 0.38482(6) 0.13961(3) 0.0327(2) Uani 1 1 d . . . . .
C35 C 0.3579(7) 0.0503(5) 0.1525(3) 0.0311(16) Uani 1 1 d . . . . .
H35 H 0.284488 0.008394 0.158984 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4888(7) 0.0972(5) 0.0859(3) 0.0297(15) Uani 1 1 d . . . . .
H33 H 0.504540 0.087465 0.046341 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1054(6) 0.4301(5) 0.1443(3) 0.0295(14) Uani 1 1 d . . . . .
C34 C 0.3770(6) 0.0353(5) 0.0952(3) 0.0285(14) Uani 1 1 d . . . . .
C7 C 0.0880(6) 0.3050(6) 0.1594(3) 0.0303(15) Uani 1 1 d . . . . .
C32 C 0.5757(7) 0.1720(5) 0.1339(3) 0.0297(14) Uani 1 1 d . . . . .
C1 C 0.2250(6) 0.4829(5) 0.1347(3) 0.0275(14) Uani 1 1 d . . . . .
C30 C 0.6456(6) 0.2718(5) 0.2446(3) 0.0281(14) Uani 1 1 d . . . . .
C16 C 0.3532(6) 0.6543(5) 0.1051(3) 0.0311(15) Uani 1 1 d . . . . .
C26 C 0.7226(7) 0.4686(5) 0.3082(3) 0.0321(15) Uani 1 1 d . . . . .
C40 C 0.7130(7) 0.6007(6) 0.3259(3) 0.0327(15) Uani 1 1 d . . . . .
C5 C 0.0016(7) 0.4962(6) 0.1378(4) 0.0370(16) Uani 1 1 d . . . . .
H5 H -0.075812 0.462871 0.144488 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5759(7) 0.7588(6) 0.0769(4) 0.0368(16) Uani 1 1 d . . . . .
C22 C 0.2838(8) 0.5331(6) -0.0031(3) 0.0396(17) Uani 1 1 d . . . . .
H22A H 0.202068 0.564265 -0.011851 0.059 Uiso 1 1 calc R U . . .
H22B H 0.273484 0.457190 0.011384 0.059 Uiso 1 1 calc R U . . .
H22C H 0.315035 0.521315 -0.040362 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4417(7) 0.1253(6) 0.2039(4) 0.0354(16) Uani 1 1 d . . . . .
C12 C 0.0520(7) 0.2079(6) 0.1117(4) 0.0408(18) Uani 1 1 d . . . . .
C24 C 0.4163(8) 0.7815(6) 0.2118(4) 0.0435(19) Uani 1 1 d . . . . .
H24A H 0.435914 0.720042 0.237106 0.065 Uiso 1 1 calc R U . . .
H24B H 0.327587 0.794641 0.207884 0.065 Uiso 1 1 calc R U . . .
H24C H 0.471020 0.855435 0.230839 0.065 Uiso 1 1 calc R U . . .
C37 C 0.6923(7) 0.2417(6) 0.1214(4) 0.0381(17) Uani 1 1 d . . . . .
H37A H 0.769462 0.212815 0.142148 0.057 Uiso 1 1 calc R U . . .
H37B H 0.694701 0.326292 0.136574 0.057 Uiso 1 1 calc R U . . .
H37C H 0.686507 0.230163 0.077424 0.057 Uiso 1 1 calc R U . . .
C27 C 0.8340(7) 0.4225(6) 0.3362(4) 0.0404(17) Uani 1 1 d . . . . .
H27 H 0.898360 0.473237 0.365897 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5512(6) 0.1874(5) 0.1926(3) 0.0288(14) Uani 1 1 d . . . . .
C8 C 0.0985(7) 0.2895(6) 0.2210(3) 0.0350(16) Uani 1 1 d . . . . .
C11 C 0.0230(7) 0.0911(6) 0.1271(4) 0.0430(19) Uani 1 1 d . . . . .
H11 H -0.003351 0.024629 0.095470 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4386(7) 0.7415(6) 0.1488(3) 0.0364(16) Uani 1 1 d . . . . .
C2 C 0.2333(7) 0.5973(5) 0.1184(3) 0.0298(15) Uani 1 1 d . . . . .
C41 C 0.7494(8) 0.6824(6) 0.2884(3) 0.0386(17) Uani 1 1 d . . . . .
C20 C 0.5502(7) 0.7921(6) 0.1336(4) 0.0395(17) Uani 1 1 d . . . . .
H20 H 0.608008 0.849686 0.162999 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4892(7) 0.6731(6) 0.0328(4) 0.0381(17) Uani 1 1 d . . . . .
H18 H 0.506556 0.650608 -0.005863 0.046 Uiso 1 1 calc R U . . .
C10 C 0.0335(8) 0.0754(6) 0.1878(4) 0.046(2) Uani 1 1 d . . . . .
C17 C 0.3773(7) 0.6202(6) 0.0452(3) 0.0335(15) Uani 1 1 d . . . . .
C25 C 0.6261(7) 0.3928(6) 0.2623(3) 0.0313(15) Uani 1 1 d . . . . .
C9 C 0.0716(7) 0.1732(6) 0.2337(4) 0.0390(17) Uani 1 1 d . . . . .
H9 H 0.080015 0.162099 0.274765 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6982(8) 0.8140(8) 0.0610(5) 0.056(2) Uani 1 1 d . . . . .
H23A H 0.705026 0.900708 0.070059 0.085 Uiso 1 1 calc R U . . .
H23B H 0.693826 0.789298 0.017655 0.085 Uiso 1 1 calc R U . . .
H23C H 0.772497 0.786543 0.085450 0.085 Uiso 1 1 calc R U . . .
C29 C 0.7557(7) 0.2288(6) 0.2734(3) 0.0370(16) Uani 1 1 d . . . . .
H29 H 0.767490 0.148832 0.261131 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0393(8) 0.2206(7) 0.0460(4) 0.051(2) Uani 1 1 d . . . . .
H15A H -0.035679 0.259672 0.032006 0.077 Uiso 1 1 calc R U . . .
H15B H 0.030543 0.141972 0.021321 0.077 Uiso 1 1 calc R U . . .
H15C H 0.114710 0.268554 0.041851 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1253(8) 0.6616(6) 0.1118(4) 0.0388(17) Uani 1 1 d . . . . .
H3 H 0.131209 0.738426 0.100844 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7092(8) 0.8497(6) 0.3622(4) 0.0456(19) Uani 1 1 d . . . . .
C45 C 0.6696(8) 0.6399(7) 0.3780(3) 0.0420(18) Uani 1 1 d . . . . .
C28 C 0.8499(8) 0.3012(6) 0.3201(4) 0.0418(17) Uani 1 1 d . . . . .
H28 H 0.922137 0.269514 0.340323 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1369(8) 0.3979(7) 0.2731(3) 0.0450(19) Uani 1 1 d . . . . .
H13A H 0.077404 0.456446 0.265473 0.068 Uiso 1 1 calc R U . . .
H13B H 0.222466 0.433907 0.274635 0.068 Uiso 1 1 calc R U . . .
H13C H 0.134972 0.371906 0.312070 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0099(7) 0.6111(6) 0.1217(4) 0.0380(17) Uani 1 1 d . . . . .
H4 H -0.061299 0.653866 0.117435 0.046 Uiso 1 1 calc R U . . .
C38 C 0.2855(8) -0.0506(7) 0.0433(4) 0.048(2) Uani 1 1 d . . . . .
H38A H 0.283265 -0.130947 0.053380 0.072 Uiso 1 1 calc R U . . .
H38B H 0.314315 -0.049846 0.005562 0.072 Uiso 1 1 calc R U . . .
H38C H 0.200633 -0.025857 0.037667 0.072 Uiso 1 1 calc R U . . .
C39 C 0.4146(8) 0.1389(8) 0.2664(4) 0.048(2) Uani 1 1 d . . . . .
H39A H 0.396684 0.220083 0.277924 0.071 Uiso 1 1 calc R U . . .
H39B H 0.488370 0.122672 0.296059 0.071 Uiso 1 1 calc R U . . .
H39C H 0.341249 0.082820 0.265865 0.071 Uiso 1 1 calc R U . . .
C44 C 0.6693(9) 0.7651(7) 0.3959(4) 0.051(2) Uani 1 1 d . . . . .
H44 H 0.641550 0.791830 0.431524 0.062 Uiso 1 1 calc R U . . .
C42 C 0.7455(8) 0.8046(7) 0.3082(4) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.768460 0.859570 0.283842 0.062 Uiso 1 1 calc R U . . .
C46 C 0.7954(10) 0.6432(7) 0.2318(5) 0.060(3) Uani 1 1 d . . . . .
H46A H 0.723001 0.608673 0.198318 0.090 Uiso 1 1 calc R U . . .
H46B H 0.853525 0.583681 0.239867 0.090 Uiso 1 1 calc R U . . .
H46C H 0.839505 0.711742 0.220628 0.090 Uiso 1 1 calc R U . . .
C48 C 0.6256(13) 0.5515(9) 0.4154(5) 0.078(3) Uani 1 1 d . . . . .
H48A H 0.566808 0.486810 0.388219 0.116 Uiso 1 1 calc R U . . .
H48B H 0.582753 0.591708 0.444477 0.116 Uiso 1 1 calc R U . . .
H48C H 0.698850 0.519075 0.437679 0.116 Uiso 1 1 calc R U . . .
C14 C 0.0077(10) -0.0529(7) 0.2036(5) 0.069(3) Uani 1 1 d . . . . .
H14A H -0.083749 -0.076288 0.195179 0.103 Uiso 1 1 calc R U . . .
H14B H 0.045411 -0.052487 0.246831 0.103 Uiso 1 1 calc R U . . .
H14C H 0.045276 -0.109392 0.178675 0.103 Uiso 1 1 calc R U . . .
C47 C 0.7062(13) 0.9840(8) 0.3803(6) 0.084(3) Uani 1 1 d . . . . .
H47A H 0.652921 1.014096 0.346615 0.125 Uiso 1 1 calc R U . . .
H47B H 0.792272 1.025252 0.389450 0.125 Uiso 1 1 calc R U . . .
H47C H 0.671519 0.997803 0.416459 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As2 2.2564(19) . ?
As1 C25 1.963(7) . ?
As2 C1 1.979(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.331(10) . ?
C35 C36 1.407(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.402(9) . ?
C33 C32 1.377(10) . ?
C6 C7 1.495(9) . ?
C6 C1 1.436(9) . ?
C6 C5 1.381(9) . ?
C34 C38 1.503(10) . ?
C7 C12 1.377(10) . ?
C7 C8 1.395(10) . ?
C32 C37 1.514(9) . ?
C32 C31 1.385(9) . ?
C1 C2 1.384(9) . ?
C30 C31 1.509(9) . ?
C30 C25 1.409(9) . ?
C30 C29 1.372(10) . ?
C16 C21 1.391(10) . ?
C16 C2 1.492(9) . ?
C16 C17 1.427(10) . ?
C26 C40 1.500(9) . ?
C26 C27 1.395(10) . ?
C26 C25 1.408(10) . ?
C40 C41 1.411(9) . ?
C40 C45 1.378(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.389(9) . ?
C19 C20 1.366(10) . ?
C19 C18 1.390(11) . ?
C19 C23 1.533(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C17 1.478(10) . ?
C36 C31 1.401(9) . ?
C36 C39 1.478(10) . ?
C12 C11 1.427(10) . ?
C12 C15 1.472(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C21 1.493(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.396(10) . ?
C8 C9 1.393(9) . ?
C8 C13 1.522(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.374(12) . ?
C21 C20 1.408(10) . ?
C2 C3 1.406(10) . ?
C41 C42 1.390(10) . ?
C41 C46 1.481(11) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.390(10) . ?
C10 C9 1.360(11) . ?
C10 C14 1.547(10) . ?
C9 H9 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.387(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.389(10) . ?
C43 C44 1.388(11) . ?
C43 C42 1.392(12) . ?
C43 C47 1.511(11) . ?
C45 C44 1.408(10) . ?
C45 C48 1.495(12) . ?
C28 H28 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C4 H4 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C44 H44 0.9300 . ?
C42 H42 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 As1 As2 107.2(2) . . ?
C1 As2 As1 94.2(2) . . ?
C34 C35 H35 117.9 . . ?
C34 C35 C36 124.2(6) . . ?
C36 C35 H35 117.9 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(6) . . ?
C1 C6 C7 122.5(6) . . ?
C5 C6 C7 118.8(6) . . ?
C5 C6 C1 118.7(6) . . ?
C35 C34 C33 117.7(6) . . ?
C35 C34 C38 121.0(6) . . ?
C33 C34 C38 121.2(6) . . ?
C12 C7 C6 119.4(6) . . ?
C12 C7 C8 121.0(6) . . ?
C8 C7 C6 119.4(6) . . ?
C33 C32 C37 120.0(6) . . ?
C33 C32 C31 119.1(6) . . ?
C31 C32 C37 120.8(6) . . ?
C6 C1 As2 118.6(5) . . ?
C2 C1 As2 121.6(5) . . ?
C2 C1 C6 119.6(6) . . ?
C25 C30 C31 122.0(6) . . ?
C29 C30 C31 118.0(6) . . ?
C29 C30 C25 119.9(6) . . ?
C21 C16 C2 121.5(6) . . ?
C21 C16 C17 120.0(6) . . ?
C17 C16 C2 118.5(6) . . ?
C27 C26 C40 118.3(6) . . ?
C27 C26 C25 119.8(6) . . ?
C25 C26 C40 121.8(6) . . ?
C41 C40 C26 118.8(6) . . ?
C45 C40 C26 119.8(6) . . ?
C45 C40 C41 121.4(6) . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.7(6) . . ?
C4 C5 H5 119.1 . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 C23 121.2(7) . . ?
C18 C19 C23 119.6(7) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
C35 C36 C39 121.7(6) . . ?
C31 C36 C35 116.5(6) . . ?
C31 C36 C39 121.8(7) . . ?
C7 C12 C11 118.1(7) . . ?
C7 C12 C15 122.7(7) . . ?
C11 C12 C15 119.2(7) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C32 C31 C30 118.7(6) . . ?
C32 C31 C36 120.9(6) . . ?
C36 C31 C30 120.4(6) . . ?
C7 C8 C13 120.4(6) . . ?
C9 C8 C7 118.6(6) . . ?
C9 C8 C13 121.0(7) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C16 C21 C24 121.9(7) . . ?
C16 C21 C20 119.0(7) . . ?
C20 C21 C24 119.1(7) . . ?
C1 C2 C16 121.9(6) . . ?
C1 C2 C3 120.1(6) . . ?
C3 C2 C16 118.0(5) . . ?
C40 C41 C46 122.8(6) . . ?
C42 C41 C40 116.9(7) . . ?
C42 C41 C46 120.3(7) . . ?
C19 C20 C21 121.7(7) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.7(7) . . ?
C17 C18 H18 119.2 . . ?
C11 C10 C14 120.2(8) . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 C14 120.7(8) . . ?
C16 C17 C22 120.7(6) . . ?
C18 C17 C16 118.4(6) . . ?
C18 C17 C22 120.8(6) . . ?
C30 C25 As1 127.5(5) . . ?
C26 C25 As1 113.1(5) . . ?
C26 C25 C30 118.8(6) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.1(7) . . ?
C10 C9 H9 118.9 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 C29 H29 119.0 . . ?
C30 C29 C28 122.0(7) . . ?
C28 C29 H29 119.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C44 C43 C42 116.6(7) . . ?
C44 C43 C47 122.4(8) . . ?
C42 C43 C47 120.9(8) . . ?
C40 C45 C44 118.8(7) . . ?
C40 C45 C48 120.7(7) . . ?
C44 C45 C48 120.5(7) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.5(7) . . ?
C29 C28 H28 120.7 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.5(7) . . ?
C3 C4 H4 120.2 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C44 C45 122.1(7) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C41 C42 C43 124.1(7) . . ?
C41 C42 H42 118.0 . . ?
C43 C42 H42 118.0 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As2 C1 C2 C16 -1.4(9) . . . . ?
As2 C1 C2 C3 176.2(5) . . . . ?
C35 C36 C31 C32 -1.7(10) . . . . ?
C35 C36 C31 C30 179.0(6) . . . . ?
C33 C32 C31 C30 -178.6(6) . . . . ?
C33 C32 C31 C36 2.0(10) . . . . ?
C6 C7 C12 C11 -173.6(6) . . . . ?
C6 C7 C12 C15 4.9(11) . . . . ?
C6 C7 C8 C9 174.8(6) . . . . ?
C6 C7 C8 C13 -4.5(10) . . . . ?
C6 C1 C2 C16 -177.2(6) . . . . ?
C6 C1 C2 C3 0.5(10) . . . . ?
C6 C5 C4 C3 -0.2(12) . . . . ?
C34 C35 C36 C31 0.2(10) . . . . ?
C34 C35 C36 C39 179.5(7) . . . . ?
C34 C33 C32 C37 -177.2(6) . . . . ?
C34 C33 C32 C31 -0.8(9) . . . . ?
C7 C6 C1 As2 1.5(9) . . . . ?
C7 C6 C1 C2 177.4(6) . . . . ?
C7 C6 C5 C4 -177.6(7) . . . . ?
C7 C12 C11 C10 -1.4(10) . . . . ?
C7 C8 C9 C10 -1.2(11) . . . . ?
C32 C33 C34 C35 -0.6(9) . . . . ?
C32 C33 C34 C38 -177.2(6) . . . . ?
C1 C6 C7 C12 -86.5(8) . . . . ?
C1 C6 C7 C8 98.6(8) . . . . ?
C1 C6 C5 C4 0.8(11) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C30 C29 C28 C27 -2.8(11) . . . . ?
C16 C21 C20 C19 0.8(10) . . . . ?
C16 C2 C3 C4 177.9(7) . . . . ?
C26 C40 C41 C42 -176.7(7) . . . . ?
C26 C40 C41 C46 0.7(11) . . . . ?
C26 C40 C45 C44 175.9(7) . . . . ?
C26 C40 C45 C48 -3.0(12) . . . . ?
C26 C27 C28 C29 3.4(11) . . . . ?
C40 C26 C27 C28 -178.0(6) . . . . ?
C40 C26 C25 As1 -12.8(8) . . . . ?
C40 C26 C25 C30 175.2(6) . . . . ?
C40 C41 C42 C43 0.5(12) . . . . ?
C40 C45 C44 C43 1.2(12) . . . . ?
C5 C6 C7 C12 91.7(8) . . . . ?
C5 C6 C7 C8 -83.1(8) . . . . ?
C5 C6 C1 As2 -176.8(5) . . . . ?
C5 C6 C1 C2 -0.9(10) . . . . ?
C19 C18 C17 C16 -1.0(10) . . . . ?
C19 C18 C17 C22 177.4(6) . . . . ?
C36 C35 C34 C33 0.9(9) . . . . ?
C36 C35 C34 C38 177.5(6) . . . . ?
C12 C7 C8 C9 0.0(10) . . . . ?
C12 C7 C8 C13 -179.3(7) . . . . ?
C12 C11 C10 C9 0.3(11) . . . . ?
C12 C11 C10 C14 -177.2(7) . . . . ?
C24 C21 C20 C19 179.8(6) . . . . ?
C37 C32 C31 C30 -2.2(9) . . . . ?
C37 C32 C31 C36 178.4(6) . . . . ?
C27 C26 C40 C41 95.1(8) . . . . ?
C27 C26 C40 C45 -84.7(9) . . . . ?
C27 C26 C25 As1 170.7(5) . . . . ?
C27 C26 C25 C30 -1.3(10) . . . . ?
C31 C30 C25 As1 13.7(9) . . . . ?
C31 C30 C25 C26 -175.6(6) . . . . ?
C31 C30 C29 C28 177.8(6) . . . . ?
C8 C7 C12 C11 1.2(10) . . . . ?
C8 C7 C12 C15 179.7(7) . . . . ?
C11 C10 C9 C8 1.0(11) . . . . ?
C21 C16 C2 C1 -101.3(8) . . . . ?
C21 C16 C2 C3 81.0(9) . . . . ?
C21 C16 C17 C22 -176.3(6) . . . . ?
C21 C16 C17 C18 2.1(10) . . . . ?
C2 C16 C21 C24 1.0(10) . . . . ?
C2 C16 C21 C20 180.0(6) . . . . ?
C2 C16 C17 C22 1.8(9) . . . . ?
C2 C16 C17 C18 -179.8(6) . . . . ?
C2 C3 C4 C5 -0.2(12) . . . . ?
C41 C40 C45 C44 -3.9(12) . . . . ?
C41 C40 C45 C48 177.1(8) . . . . ?
C20 C19 C18 C17 -0.2(10) . . . . ?
C18 C19 C20 C21 0.3(10) . . . . ?
C17 C16 C21 C24 179.1(6) . . . . ?
C17 C16 C21 C20 -2.0(10) . . . . ?
C17 C16 C2 C1 80.6(9) . . . . ?
C17 C16 C2 C3 -97.1(8) . . . . ?
C25 C30 C31 C32 96.9(8) . . . . ?
C25 C30 C31 C36 -83.7(8) . . . . ?
C25 C30 C29 C28 0.2(10) . . . . ?
C25 C26 C40 C41 -81.5(9) . . . . ?
C25 C26 C40 C45 98.7(9) . . . . ?
C25 C26 C27 C28 -1.4(11) . . . . ?
C23 C19 C20 C21 -179.6(7) . . . . ?
C23 C19 C18 C17 179.7(7) . . . . ?
C29 C30 C31 C32 -80.7(8) . . . . ?
C29 C30 C31 C36 98.7(8) . . . . ?
C29 C30 C25 As1 -168.8(5) . . . . ?
C29 C30 C25 C26 1.8(9) . . . . ?
C15 C12 C11 C10 -179.9(8) . . . . ?
C45 C40 C41 C42 3.1(11) . . . . ?
C45 C40 C41 C46 -179.4(8) . . . . ?
C13 C8 C9 C10 178.1(7) . . . . ?
C39 C36 C31 C32 179.0(6) . . . . ?
C39 C36 C31 C30 -0.4(10) . . . . ?
C44 C43 C42 C41 -3.1(13) . . . . ?
C42 C43 C44 C45 2.2(12) . . . . ?
C46 C41 C42 C43 -177.0(9) . . . . ?
C48 C45 C44 C43 -179.8(9) . . . . ?
C14 C10 C9 C8 178.5(7) . . . . ?
C47 C43 C44 C45 178.5(9) . . . . ?
C47 C43 C42 C41 -179.5(9) . . . . ?

_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 -0.919 -0.760 0.500 792.8 140.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
