#------------------------------------------------------------------------------
#$Date: 2022-08-02 00:50:50 +0300 (Tue, 02 Aug 2022) $
#$Revision: 277024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/04/7130449.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130449
loop_
_publ_author_name
'Sieg, Grégoire'
'Fischer, Malte M.F.'
'Dankert, Fabian'
'Siewert, Jan-Erik'
'Hering-Junghans, Christian'
'Werncke, Gunnar'
_publ_section_title
;
 A Diarsene Radical Anion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03237F
_journal_year                    2022
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-05-25
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_audit_update_record
;
2022-05-25 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                91.769(2)
_cell_angle_beta                 92.237(2)
_cell_angle_gamma                98.385(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6616(6)
_cell_length_b                   13.6573(7)
_cell_length_c                   20.3961(9)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.27
_cell_volume                     3484.2(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_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)'
_diffrn_ambient_temperature      100.0
_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_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
_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_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.236
_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
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.086
_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_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0518
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12314
_reflns_number_total             17337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03237f2.cif
_cod_data_source_block           1asym
_cod_database_code               7130449
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.701
_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)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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 . . ?
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_
_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 ?
