#------------------------------------------------------------------------------
#$Date: 2022-06-10 01:37:35 +0300 (Fri, 10 Jun 2022) $
#$Revision: 275945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/50/7245047.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_7245047
loop_
_publ_author_name
'Julve, Miguel'
'El Alouani Dahmouni, Nadia'
'Switlicka, Anna'
'Machura, B.'
'Moliner, Fernando Nicolás'
'Rabelo, Renato'
'Ruiz-Garcia, Rafael'
'Stiriba, Salah-Eddine'
'Cano, Joan'
_publ_section_title
;
 Bulky countercation effects on the crystal packing of anionic
 dithiooxalato-containing Ni(II), Pd(II) and Pt(II) complexes:
 spectroscopic-redox correlations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00489E
_journal_year                    2022
_chemical_formula_moiety         '2(C24 H20 As), C4 Ni O4 S4, C3 H6 O'
_chemical_formula_sum            'C55 H46 As2 Ni O5 S4'
_chemical_formula_weight         1123.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.580(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.4267(5)
_cell_length_b                   52.731(2)
_cell_length_c                   13.8477(6)
_cell_measurement_reflns_used    327123
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.52
_cell_volume                     7484.2(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      119.99
_diffrn_measured_fraction_theta_full 0.998
_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_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            327123
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       brick
_exptl_crystal_F_000             3444
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   0.811
_exptl_transmission_factor_min   0.499
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_coef       0.00018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1820
_refine_ls_number_reflns         37087
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0305
_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)+(0.0234P)²+7.9425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.979
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                35674
_reflns_number_total             37087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00489e2.cif
_cod_data_source_block           nea005as_0m_a
_cod_database_code               7245047
_shelx_shelxl_version_number     2018/3
_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   0.811
_shelx_estimated_absorpt_t_min   0.499
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1(10)
 0(10) 0.10(13) 0.15(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C140) \\sim Ueq,
Uanis(C141) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C31(H31),
 C30(H30), C32(H32), C33(H33), C36(H36), C35(H35), C39(H39), C38(H38), C37(H37),
  C41(H41), C42(H42), C44(H44), C43(H43), C45(H45), C47(H47), C49(H49),
 C48(H48), C50(H50), C51(H51), C54(H54), C53(H53), C55(H55), C57(H57), C56(H56),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66),
 C67(H67), C68(H68), C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
  C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C84(H84),
 C85(H85), C86(H86), C87(H87), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93),
  C95(H95), C96(H96), C97(H97), C98(H98), C99(H99), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C107(H107), C108(H108), C109(H109),
 C110(H110), C111(H111), C113(H113), C114(H114), C115(H115), C116(H116),
 C117(H117), C119(H119), C120(H120), C121(H121), C122(H122), C123(H123),
 C125(H125), C126(H126), C127(H127), C128(H128), C129(H129), C131(H131),
 C132(H132), C133(H133), C134(H134), C135(H135), C137(H137), C138(H138),
 C139(H139), C140(H140), C141(H141), C143(H143), C144(H144), C145(H145),
 C146(H146), C147(H147), C149(H149), C150(H150), C151(H151), C152(H152),
 C153(H153), C155(H155), C156(H156), C157(H157), C158(H158), C159(H159),
 C161(H161), C162(H162), C163(H163), C164(H164), C165(H165)
4.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 1.03332(4) 0.96442(2) 0.17437(3) 0.01497(8) Uani 1 1 d . . . . .
O1 O 0.9160(3) 0.91128(6) 0.3227(3) 0.0322(7) Uani 1 1 d . . . . .
S1 S 0.94280(10) 0.86676(2) 0.24615(8) 0.0233(2) Uani 1 1 d . . . . .
C1 C 0.8632(4) 0.89128(8) 0.2944(3) 0.0236(8) Uani 1 1 d . . . . .
Ni1 Ni 0.80365(5) 0.83568(2) 0.21885(4) 0.01669(10) Uani 1 1 d . . . . .
As2 As 0.99668(4) 0.63627(2) 0.18363(3) 0.01645(8) Uani 1 1 d . . . . .
O2 O 0.6580(3) 0.90504(6) 0.3282(3) 0.0345(8) Uani 1 1 d . . . . .
S2 S 0.65348(10) 0.85744(2) 0.27244(8) 0.0228(2) Uani 1 1 d . . . . .
C2 C 0.7188(4) 0.88735(8) 0.3015(3) 0.0218(8) Uani 1 1 d . . . . .
Ni2 Ni 0.72599(5) 0.50130(2) 0.26606(4) 0.01606(9) Uani 1 1 d . . . . .
As3 As 0.51295(4) 0.69662(2) 0.32250(3) 0.01654(8) Uani 1 1 d . . . . .
O3 O 0.9474(4) 0.76845(7) 0.0944(3) 0.0397(9) Uani 1 1 d . . . . .
S3 S 0.95407(11) 0.81444(2) 0.16425(8) 0.0243(2) Uani 1 1 d . . . . .
C3 C 0.8893(5) 0.78486(8) 0.1294(3) 0.0248(9) Uani 1 1 d . . . . .
Ni3 Ni -0.25071(6) 0.16753(2) 0.24705(4) 0.01559(9) Uani 1 1 d . . . . .
As4 As 0.46521(4) 0.36968(2) 0.33809(3) 0.01650(8) Uani 1 1 d . . . . .
O4 O 0.6990(4) 0.75914(6) 0.1201(3) 0.0338(8) Uani 1 1 d . . . . .
S4 S 0.66666(11) 0.80418(2) 0.19169(8) 0.0243(2) Uani 1 1 d . . . . .
C4 C 0.7472(5) 0.78001(8) 0.1443(3) 0.0249(9) Uani 1 1 d . . . . .
O5 O 0.8047(3) 0.57603(6) 0.3933(3) 0.0297(7) Uani 1 1 d . . . . .
S5 S 0.85494(10) 0.53311(2) 0.31302(8) 0.0211(2) Uani 1 1 d . . . . .
As5 As -0.04245(4) 0.30304(2) 0.21877(3) 0.02317(9) Uani 1 1 d . . . . .
C5 C 0.7635(4) 0.55542(8) 0.3621(3) 0.0212(8) Uani 1 1 d . . . . .
O6 O 0.5580(3) 0.56194(6) 0.4114(3) 0.0298(7) Uani 1 1 d . . . . .
S6 S 0.55969(10) 0.52086(2) 0.30542(8) 0.0230(2) Uani 1 1 d . . . . .
As6 As -0.48594(4) 0.03617(2) 0.29980(3) 0.01640(8) Uani 1 1 d . . . . .
C6 C 0.6204(4) 0.54804(8) 0.3662(3) 0.0190(8) Uani 1 1 d . . . . .
C9 C -0.1833(4) 0.22343(8) 0.3197(3) 0.0201(8) Uani 1 1 d . . . . .
S9 S -0.10853(10) 0.19834(2) 0.27056(8) 0.02051(19) Uani 1 1 d . . . . .
O9 O -0.1271(4) 0.24275(6) 0.3508(3) 0.0310(7) Uani 1 1 d . . . . .
C8 C 0.6905(4) 0.44777(8) 0.1668(3) 0.0231(8) Uani 1 1 d . . . . .
S8 S 0.59690(10) 0.46949(2) 0.21755(8) 0.0221(2) Uani 1 1 d . . . . .
O8 O 0.6496(3) 0.42732(6) 0.1333(2) 0.0317(7) Uani 1 1 d . . . . .
C7 C 0.8330(4) 0.45531(8) 0.1635(3) 0.0241(9) Uani 1 1 d . . . . .
S7 S 0.89313(10) 0.48193(2) 0.22805(8) 0.0233(2) Uani 1 1 d . . . . .
O7 O 0.8961(3) 0.44206(6) 0.1163(2) 0.0323(7) Uani 1 1 d . . . . .
S10 S -0.39959(11) 0.19109(2) 0.29458(9) 0.0256(2) Uani 1 1 d . . . . .
O10 O -0.3896(4) 0.23892(7) 0.3439(3) 0.0351(8) Uani 1 1 d . . . . .
C10 C -0.3301(5) 0.22049(8) 0.3214(3) 0.0233(9) Uani 1 1 d . . . . .
C11 C -0.1736(4) 0.11467(8) 0.1695(3) 0.0215(8) Uani 1 1 d . . . . .
S11 S -0.10169(11) 0.14379(2) 0.20049(8) 0.0221(2) Uani 1 1 d . . . . .
O11 O -0.1169(3) 0.09627(6) 0.1445(2) 0.0312(7) Uani 1 1 d . . . . .
C13 C -0.3018(5) 0.32255(14) 0.7451(4) 0.0483(15) Uani 1 1 d . . . . .
O13 O -0.2947(5) 0.33263(13) 0.6683(4) 0.0866(18) Uani 1 1 d . . . . .
C12 C -0.3211(5) 0.11218(8) 0.1728(3) 0.0220(8) Uani 1 1 d . . . . .
S12 S -0.39432(10) 0.13710(2) 0.22216(8) 0.0208(2) Uani 1 1 d . . . . .
O12 O -0.3782(3) 0.09289(6) 0.1403(2) 0.0285(7) Uani 1 1 d . . . . .
C14 C -0.2944(7) 0.33636(14) 0.8369(5) 0.0588(17) Uani 1 1 d . . . . .
H14A H -0.255391 0.353062 0.830967 0.088 Uiso 1 1 calc R U . . .
H14B H -0.240574 0.326850 0.890221 0.088 Uiso 1 1 calc R U . . .
H14C H -0.382411 0.338473 0.851232 0.088 Uiso 1 1 calc R U . . .
O14 O 0.7462(7) 0.65316(14) -0.1522(4) 0.102(2) Uani 1 1 d . . . . .
C15 C -0.3182(7) 0.29496(14) 0.7513(6) 0.067(2) Uani 1 1 d . . . . .
H15A H -0.338252 0.287826 0.684856 0.101 Uiso 1 1 calc R U . . .
H15B H -0.389838 0.291255 0.786017 0.101 Uiso 1 1 calc R U . . .
H15C H -0.237359 0.287408 0.786989 0.101 Uiso 1 1 calc R U . . .
O15 O 0.7739(4) 0.99686(8) 0.6218(3) 0.0473(10) Uani 1 1 d . . . . .
C19 C 0.7728(5) 1.00420(12) 0.7056(4) 0.0386(12) Uani 1 1 d . . . . .
C18 C 0.7607(9) 0.69496(19) -0.1922(8) 0.100(3) Uani 1 1 d . . . . .
H18A H 0.839513 0.701758 -0.211921 0.149 Uiso 1 1 calc R U . . .
H18B H 0.765911 0.697504 -0.121471 0.149 Uiso 1 1 calc R U . . .
H18C H 0.683880 0.703774 -0.228201 0.149 Uiso 1 1 calc R U . . .
C17 C 0.7456(7) 0.66116(16) -0.3208(5) 0.0620(19) Uani 1 1 d . . . . .
H17A H 0.672251 0.669855 -0.361997 0.093 Uiso 1 1 calc R U . . .
H17B H 0.734111 0.642774 -0.328446 0.093 Uiso 1 1 calc R U . . .
H17C H 0.827259 0.666210 -0.340823 0.093 Uiso 1 1 calc R U . . .
C16 C 0.7503(6) 0.66832(14) -0.2141(5) 0.0512(16) Uani 1 1 d . . . . .
C20 C 0.7569(5) 0.98700(14) 0.7843(5) 0.0520(15) Uani 1 1 d . . . . .
H20A H 0.737336 0.969951 0.757417 0.078 Uiso 1 1 calc R U . . .
H20B H 0.684957 0.992875 0.815235 0.078 Uiso 1 1 calc R U . . .
H20C H 0.837623 0.986559 0.833300 0.078 Uiso 1 1 calc R U . . .
C21 C 0.7925(6) 1.03185(12) 0.7316(5) 0.0498(15) Uani 1 1 d . . . . .
H21A H 0.782535 1.041946 0.671275 0.075 Uiso 1 1 calc R U . . .
H21B H 0.880201 1.034362 0.770194 0.075 Uiso 1 1 calc R U . . .
H21C H 0.727431 1.037238 0.770291 0.075 Uiso 1 1 calc R U . . .
C22 C 1.0488(4) 0.99700(8) 0.1158(3) 0.0184(8) Uani 1 1 d . . . . .
C23 C 1.0378(4) 1.01872(8) 0.1702(3) 0.0230(9) Uani 1 1 d . . . . .
H23 H 1.030644 1.017482 0.237432 0.028 Uiso 1 1 calc R U . . .
C24 C 1.0372(5) 1.04228(8) 0.1254(3) 0.0276(9) Uani 1 1 d . . . . .
H24 H 1.028223 1.057216 0.162001 0.033 Uiso 1 1 calc R U . . .
C25 C 1.0496(5) 1.04416(9) 0.0286(4) 0.0295(10) Uani 1 1 d . . . . .
H25 H 1.049975 1.060374 -0.001202 0.035 Uiso 1 1 calc R U . . .
C26 C 1.0616(5) 1.02229(9) -0.0262(3) 0.0279(9) Uani 1 1 d . . . . .
H26 H 1.071483 1.023627 -0.092806 0.033 Uiso 1 1 calc R U . . .
C27 C 1.0589(4) 0.99867(8) 0.0172(3) 0.0228(8) Uani 1 1 d . . . . .
H27 H 1.063995 0.983706 -0.020134 0.027 Uiso 1 1 calc R U . . .
C28 C 1.0153(4) 0.97038(8) 0.3068(3) 0.0185(8) Uani 1 1 d . . . . .
C29 C 0.8936(4) 0.96805(7) 0.3341(3) 0.0200(8) Uani 1 1 d . . . . .
H29 H 0.819709 0.962570 0.288155 0.024 Uiso 1 1 calc R U . . .
C31 C 0.9906(5) 0.98191(8) 0.4961(3) 0.0252(9) Uani 1 1 d . . . . .
H31 H 0.981914 0.986132 0.561304 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8830(5) 0.97393(8) 0.4302(3) 0.0240(8) Uani 1 1 d . . . . .
H30 H 0.801114 0.972431 0.450441 0.029 Uiso 1 1 calc R U . . .
C32 C 1.1118(4) 0.98388(8) 0.4687(3) 0.0239(9) Uani 1 1 d . . . . .
H32 H 1.185514 0.989243 0.515097 0.029 Uiso 1 1 calc R U . . .
C33 C 1.1250(4) 0.97796(7) 0.3727(3) 0.0202(8) Uani 1 1 d . . . . .
H33 H 1.207479 0.979103 0.353098 0.024 Uiso 1 1 calc R U . . .
C34 C 1.1798(4) 0.94279(8) 0.1748(3) 0.0196(8) Uani 1 1 d . . . . .
C36 C 1.2966(5) 0.90508(9) 0.2394(4) 0.0312(10) Uani 1 1 d . . . . .
H36 H 1.308507 0.891333 0.284478 0.037 Uiso 1 1 calc R U . . .
C35 C 1.1970(4) 0.92258(8) 0.2412(3) 0.0251(9) Uani 1 1 d . . . . .
H35 H 1.140763 0.920778 0.287499 0.030 Uiso 1 1 calc R U . . .
C39 C 1.2623(4) 0.94562(9) 0.1078(3) 0.0285(9) Uani 1 1 d . . . . .
H39 H 1.251625 0.959479 0.063196 0.034 Uiso 1 1 calc R U . . .
C38 C 1.3611(5) 0.92796(11) 0.1064(3) 0.0355(11) Uani 1 1 d . . . . .
H38 H 1.417659 0.929677 0.060232 0.043 Uiso 1 1 calc R U . . .
C37 C 1.3773(5) 0.90774(9) 0.1725(4) 0.0316(10) Uani 1 1 d . . . . .
H37 H 1.444797 0.895734 0.171008 0.038 Uiso 1 1 calc R U . . .
C40 C 0.8824(4) 0.94866(8) 0.0990(3) 0.0172(8) Uani 1 1 d . . . . .
C41 C 0.8801(4) 0.92267(8) 0.0854(3) 0.0254(9) Uani 1 1 d . . . . .
H41 H 0.952731 0.912588 0.113858 0.031 Uiso 1 1 calc R U . . .
C42 C 0.7703(5) 0.91145(9) 0.0296(4) 0.0330(10) Uani 1 1 d . . . . .
H42 H 0.767383 0.893590 0.020467 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6685(5) 0.95222(10) 0.0012(4) 0.0330(10) Uani 1 1 d . . . . .
H44 H 0.595922 0.962254 -0.027787 0.040 Uiso 1 1 calc R U . . .
C43 C 0.6659(5) 0.92612(10) -0.0122(3) 0.0302(10) Uani 1 1 d . . . . .
H43 H 0.591348 0.918355 -0.050654 0.036 Uiso 1 1 calc R U . . .
C45 C 0.7770(5) 0.96358(9) 0.0569(4) 0.0290(9) Uani 1 1 d . . . . .
H45 H 0.779405 0.981430 0.066247 0.035 Uiso 1 1 calc R U . . .
C46 C 0.9997(4) 0.66737(8) 0.1132(3) 0.0192(8) Uani 1 1 d . . . . .
C47 C 0.9149(4) 0.68670(8) 0.1306(3) 0.0246(9) Uani 1 1 d . . . . .
H47 H 0.859513 0.684346 0.177227 0.030 Uiso 1 1 calc R U . . .
C49 C 0.9957(6) 0.71240(9) 0.0128(4) 0.0325(11) Uani 1 1 d . . . . .
H49 H 0.996305 0.728094 -0.020741 0.039 Uiso 1 1 calc R U . . .
C48 C 0.9125(5) 0.70928(9) 0.0794(4) 0.0295(10) Uani 1 1 d . . . . .
H48 H 0.854512 0.722484 0.089712 0.035 Uiso 1 1 calc R U . . .
C50 C 1.0778(5) 0.69315(9) -0.0056(3) 0.0304(10) Uani 1 1 d . . . . .
H50 H 1.132138 0.695459 -0.053028 0.036 Uiso 1 1 calc R U . . .
C51 C 1.0807(5) 0.67029(8) 0.0455(3) 0.0237(9) Uani 1 1 d . . . . .
H51 H 1.137457 0.656978 0.034036 0.028 Uiso 1 1 calc R U . . .
C52 C 1.1475(4) 0.61615(8) 0.1779(3) 0.0186(8) Uani 1 1 d . . . . .
C54 C 1.2709(5) 0.59132(9) 0.0826(4) 0.0299(10) Uani 1 1 d . . . . .
H54 H 1.283634 0.584713 0.021276 0.036 Uiso 1 1 calc R U . . .
C53 C 1.1623(4) 0.60615(8) 0.0875(3) 0.0237(9) Uani 1 1 d . . . . .
H53 H 1.099122 0.609418 0.030155 0.028 Uiso 1 1 calc R U . . .
C55 C 1.3601(5) 0.58618(9) 0.1665(4) 0.0322(10) Uani 1 1 d . . . . .
H55 H 1.433367 0.575764 0.162776 0.039 Uiso 1 1 calc R U . . .
C58 C 0.9967(4) 0.64471(8) 0.3175(3) 0.0183(8) Uani 1 1 d . . . . .
C57 C 1.2379(4) 0.61111(8) 0.2632(3) 0.0247(9) Uani 1 1 d . . . . .
H57 H 1.226274 0.617934 0.324504 0.030 Uiso 1 1 calc R U . . .
C56 C 1.3441(5) 0.59611(9) 0.2572(4) 0.0311(10) Uani 1 1 d . . . . .
H56 H 1.406549 0.592508 0.314650 0.037 Uiso 1 1 calc R U . . .
C59 C 1.0715(5) 0.66508(9) 0.3595(3) 0.0288(10) Uani 1 1 d . . . . .
H59 H 1.116455 0.675470 0.320595 0.035 Uiso 1 1 calc R U . . .
C60 C 1.0798(5) 0.67006(10) 0.4585(3) 0.0327(11) Uani 1 1 d . . . . .
H60 H 1.130827 0.683925 0.487786 0.039 Uiso 1 1 calc R U . . .
C61 C 1.0142(5) 0.65498(9) 0.5153(3) 0.0268(9) Uani 1 1 d . . . . .
H61 H 1.021158 0.658412 0.583397 0.032 Uiso 1 1 calc R U . . .
C62 C 0.9384(5) 0.63486(9) 0.4730(3) 0.0272(9) Uani 1 1 d . . . . .
H62 H 0.892199 0.624724 0.511815 0.033 Uiso 1 1 calc R U . . .
C63 C 0.9301(4) 0.62950(8) 0.3733(3) 0.0214(8) Uani 1 1 d . . . . .
H63 H 0.879282 0.615600 0.344066 0.026 Uiso 1 1 calc R U . . .
C64 C 0.8467(4) 0.61702(8) 0.1254(3) 0.0180(8) Uani 1 1 d . . . . .
C65 C 0.8322(4) 0.59215(8) 0.1568(3) 0.0210(8) Uani 1 1 d . . . . .
H65 H 0.894168 0.585010 0.208597 0.025 Uiso 1 1 calc R U . . .
C66 C 0.7258(5) 0.57810(8) 0.1112(3) 0.0231(9) Uani 1 1 d . . . . .
H66 H 0.713662 0.561322 0.132779 0.028 Uiso 1 1 calc R U . . .
C67 C 0.6372(4) 0.58832(9) 0.0343(3) 0.0236(9) Uani 1 1 d . . . . .
H67 H 0.565149 0.578494 0.002756 0.028 Uiso 1 1 calc R U . . .
C68 C 0.6538(5) 0.61296(9) 0.0033(3) 0.0282(10) Uani 1 1 d . . . . .
H68 H 0.593151 0.619957 -0.049618 0.034 Uiso 1 1 calc R U . . .
C69 C 0.7582(5) 0.62731(9) 0.0491(3) 0.0252(9) Uani 1 1 d . . . . .
H69 H 0.769113 0.644205 0.028134 0.030 Uiso 1 1 calc R U . . .
C70 C 0.3610(4) 0.71604(8) 0.3312(3) 0.0194(8) Uani 1 1 d . . . . .
C71 C 0.3482(4) 0.72639(8) 0.4211(3) 0.0225(8) Uani 1 1 d . . . . .
H71 H 0.413759 0.723754 0.477565 0.027 Uiso 1 1 calc R U . . .
C72 C 0.2374(5) 0.74072(8) 0.4271(3) 0.0268(9) Uani 1 1 d . . . . .
H72 H 0.225930 0.747554 0.488420 0.032 Uiso 1 1 calc R U . . .
C73 C 0.1444(5) 0.74496(9) 0.3437(4) 0.0312(10) Uani 1 1 d . . . . .
H73 H 0.069276 0.754754 0.348333 0.037 Uiso 1 1 calc R U . . .
C74 C 0.1589(5) 0.73519(10) 0.2540(4) 0.0312(10) Uani 1 1 d . . . . .
H74 H 0.095116 0.738614 0.197107 0.037 Uiso 1 1 calc R U . . .
C75 C 0.2670(4) 0.72031(8) 0.2468(3) 0.0229(8) Uani 1 1 d . . . . .
H75 H 0.276720 0.713169 0.185566 0.028 Uiso 1 1 calc R U . . .
C76 C 0.5140(4) 0.66538(8) 0.3926(3) 0.0196(8) Uani 1 1 d . . . . .
C77 C 0.4381(5) 0.66222(8) 0.4639(3) 0.0251(9) Uani 1 1 d . . . . .
H77 H 0.382157 0.675448 0.477576 0.030 Uiso 1 1 calc R U . . .
C78 C 0.4446(5) 0.63965(9) 0.5148(4) 0.0328(11) Uani 1 1 d . . . . .
H78 H 0.393827 0.637459 0.564574 0.039 Uiso 1 1 calc R U . . .
C79 C 0.5234(5) 0.62035(9) 0.4943(4) 0.0310(10) Uani 1 1 d . . . . .
H79 H 0.525747 0.604810 0.529349 0.037 Uiso 1 1 calc R U . . .
C80 C 0.5996(5) 0.62328(9) 0.4231(4) 0.0293(10) Uani 1 1 d . . . . .
H80 H 0.654256 0.609833 0.409429 0.035 Uiso 1 1 calc R U . . .
C81 C 0.5959(5) 0.64582(8) 0.3721(4) 0.0267(9) Uani 1 1 d . . . . .
H81 H 0.648375 0.648055 0.323456 0.032 Uiso 1 1 calc R U . . .
C82 C 0.5128(4) 0.68886(8) 0.1880(3) 0.0188(8) Uani 1 1 d . . . . .
C83 C 0.4438(5) 0.66775(9) 0.1456(3) 0.0267(9) Uani 1 1 d . . . . .
H83 H 0.401841 0.656725 0.184301 0.032 Uiso 1 1 calc R U . . .
C84 C 0.4374(5) 0.66307(10) 0.0463(4) 0.0331(10) Uani 1 1 d . . . . .
H84 H 0.390856 0.648748 0.016557 0.040 Uiso 1 1 calc R U . . .
C85 C 0.4992(5) 0.67937(10) -0.0097(3) 0.0297(10) Uani 1 1 d . . . . .
H85 H 0.494896 0.676067 -0.077695 0.036 Uiso 1 1 calc R U . . .
C86 C 0.5670(5) 0.70040(8) 0.0330(3) 0.0262(9) Uani 1 1 d . . . . .
H86 H 0.608351 0.711513 -0.005770 0.031 Uiso 1 1 calc R U . . .
C87 C 0.5743(4) 0.70517(8) 0.1323(3) 0.0212(8) Uani 1 1 d . . . . .
H87 H 0.620989 0.719479 0.161979 0.025 Uiso 1 1 calc R U . . .
C88 C 0.6614(4) 0.71660(8) 0.3796(3) 0.0183(8) Uani 1 1 d . . . . .
C89 C 0.7552(4) 0.70590(9) 0.4529(3) 0.0272(9) Uani 1 1 d . . . . .
H89 H 0.748165 0.688728 0.471958 0.033 Uiso 1 1 calc R U . . .
C90 C 0.8599(5) 0.72085(9) 0.4980(4) 0.0292(10) Uani 1 1 d . . . . .
H90 H 0.923894 0.713964 0.548956 0.035 Uiso 1 1 calc R U . . .
C91 C 0.8702(4) 0.74575(9) 0.4681(3) 0.0247(9) Uani 1 1 d . . . . .
H91 H 0.941698 0.755859 0.498588 0.030 Uiso 1 1 calc R U . . .
C92 C 0.7768(4) 0.75603(9) 0.3940(3) 0.0248(9) Uani 1 1 d . . . . .
H92 H 0.785228 0.773029 0.373377 0.030 Uiso 1 1 calc R U . . .
C93 C 0.6716(4) 0.74155(8) 0.3502(3) 0.0228(8) Uani 1 1 d . . . . .
H93 H 0.606674 0.748638 0.300326 0.027 Uiso 1 1 calc R U . . .
C94 C 0.6227(4) 0.38622(8) 0.3982(3) 0.0193(8) Uani 1 1 d . . . . .
C95 C 0.6427(4) 0.41100(8) 0.3721(3) 0.0221(8) Uani 1 1 d . . . . .
H95 H 0.579757 0.419353 0.324357 0.026 Uiso 1 1 calc R U . . .
C96 C 0.7550(5) 0.42361(8) 0.4159(3) 0.0266(9) Uani 1 1 d . . . . .
H96 H 0.769856 0.440584 0.397732 0.032 Uiso 1 1 calc R U . . .
C97 C 0.8457(5) 0.41134(9) 0.4864(3) 0.0306(10) Uani 1 1 d . . . . .
H97 H 0.923383 0.419873 0.515683 0.037 Uiso 1 1 calc R U . . .
C98 C 0.8238(5) 0.38688(10) 0.5140(4) 0.0372(12) Uani 1 1 d . . . . .
H98 H 0.885638 0.378850 0.563535 0.045 Uiso 1 1 calc R U . . .
C99 C 0.7118(5) 0.37370(9) 0.4703(4) 0.0303(10) Uani 1 1 d . . . . .
H99 H 0.696671 0.356778 0.488893 0.036 Uiso 1 1 calc R U . . .
C100 C 0.4649(4) 0.36342(8) 0.2021(3) 0.0195(8) Uani 1 1 d . . . . .
C101 C 0.3609(5) 0.35029(10) 0.1475(3) 0.0326(10) Uani 1 1 d . . . . .
H101 H 0.292286 0.344215 0.177906 0.039 Uiso 1 1 calc R U . . .
C102 C 0.3581(5) 0.34611(10) 0.0487(3) 0.0344(11) Uani 1 1 d . . . . .
H102 H 0.286688 0.337278 0.010809 0.041 Uiso 1 1 calc R U . . .
C103 C 0.4585(5) 0.35470(9) 0.0048(3) 0.0292(10) Uani 1 1 d . . . . .
H103 H 0.455974 0.351771 -0.063203 0.035 Uiso 1 1 calc R U . . .
C104 C 0.5628(5) 0.36759(9) 0.0596(3) 0.0309(10) Uani 1 1 d . . . . .
H104 H 0.632241 0.373372 0.029374 0.037 Uiso 1 1 calc R U . . .
C105 C 0.5656(4) 0.37203(8) 0.1587(3) 0.0224(8) Uani 1 1 d . . . . .
H105 H 0.636640 0.380974 0.196539 0.027 Uiso 1 1 calc R U . . .
C106 C 0.4531(4) 0.33762(8) 0.4003(3) 0.0199(8) Uani 1 1 d . . . . .
C107 C 0.4134(5) 0.33581(9) 0.4897(3) 0.0292(10) Uani 1 1 d . . . . .
H107 H 0.385446 0.350463 0.519937 0.035 Uiso 1 1 calc R U . . .
C108 C 0.4149(5) 0.31222(9) 0.5351(3) 0.0318(10) Uani 1 1 d . . . . .
H108 H 0.388083 0.310753 0.596779 0.038 Uiso 1 1 calc R U . . .
C109 C 0.4548(5) 0.29125(10) 0.4913(4) 0.0379(12) Uani 1 1 d . . . . .
H109 H 0.454325 0.275202 0.522444 0.045 Uiso 1 1 calc R U . . .
C110 C 0.4957(8) 0.29301(10) 0.4027(5) 0.063(2) Uani 1 1 d . . . . .
H110 H 0.524815 0.278330 0.373321 0.075 Uiso 1 1 calc R U . . .
C111 C 0.4941(7) 0.31641(10) 0.3565(5) 0.0498(17) Uani 1 1 d . . . . .
H111 H 0.521280 0.317784 0.294893 0.060 Uiso 1 1 calc R U . . .
C112 C 0.3242(4) 0.39236(8) 0.3472(3) 0.0211(8) Uani 1 1 d . . . . .
C113 C 0.3042(5) 0.39974(8) 0.4397(3) 0.0296(10) Uani 1 1 d . . . . .
H113 H 0.356316 0.392907 0.497302 0.036 Uiso 1 1 calc R U . . .
C114 C 0.2066(5) 0.41733(9) 0.4464(4) 0.0346(11) Uani 1 1 d . . . . .
H114 H 0.189917 0.422171 0.509011 0.041 Uiso 1 1 calc R U . . .
C115 C 0.1347(5) 0.42764(10) 0.3630(4) 0.0359(11) Uani 1 1 d . . . . .
H115 H 0.069766 0.439940 0.368167 0.043 Uiso 1 1 calc R U . . .
C116 C 0.1557(5) 0.42035(10) 0.2716(4) 0.0380(11) Uani 1 1 d . . . . .
H116 H 0.104898 0.427540 0.214151 0.046 Uiso 1 1 calc R U . . .
C117 C 0.2519(5) 0.40236(9) 0.2633(3) 0.0314(10) Uani 1 1 d . . . . .
H117 H 0.266708 0.397182 0.200560 0.038 Uiso 1 1 calc R U . . .
C118 C -0.0430(5) 0.33639(9) 0.1627(3) 0.0287(9) Uani 1 1 d . . . . .
C119 C -0.0709(6) 0.35703(10) 0.2165(4) 0.0413(13) Uani 1 1 d . . . . .
H119 H -0.081683 0.355045 0.282734 0.050 Uiso 1 1 calc R U . . .
C120 C -0.0829(6) 0.38080(10) 0.1722(5) 0.0513(16) Uani 1 1 d . . . . .
H120 H -0.101535 0.395175 0.208650 0.062 Uiso 1 1 calc R U . . .
C121 C -0.0681(6) 0.38372(10) 0.0756(4) 0.0440(13) Uani 1 1 d . . . . .
H121 H -0.078932 0.399904 0.045073 0.053 Uiso 1 1 calc R U . . .
C122 C -0.0375(7) 0.36291(10) 0.0243(4) 0.0498(15) Uani 1 1 d . . . . .
H122 H -0.023106 0.364959 -0.041026 0.060 Uiso 1 1 calc R U . . .
C123 C -0.0273(7) 0.33889(10) 0.0669(4) 0.0458(14) Uani 1 1 d . . . . .
H123 H -0.009709 0.324485 0.030208 0.055 Uiso 1 1 calc R U . . .
C124 C -0.0508(5) 0.30705(9) 0.3542(3) 0.0281(10) Uani 1 1 d . . . . .
C125 C -0.1592(5) 0.30003(8) 0.3902(3) 0.0273(9) Uani 1 1 d . . . . .
H125 H -0.230779 0.292118 0.348786 0.033 Uiso 1 1 calc R U . . .
C126 C -0.1629(6) 0.30465(9) 0.4880(3) 0.0368(12) Uani 1 1 d . . . . .
H126 H -0.237647 0.299757 0.513645 0.044 Uiso 1 1 calc R U . . .
C127 C -0.0596(6) 0.31627(11) 0.5493(4) 0.0418(13) Uani 1 1 d . . . . .
H127 H -0.064686 0.319931 0.615663 0.050 Uiso 1 1 calc R U . . .
C128 C 0.0498(7) 0.32239(14) 0.5129(4) 0.0544(17) Uani 1 1 d . . . . .
H128 H 0.122308 0.329752 0.555168 0.065 Uiso 1 1 calc R U . . .
C129 C 0.0563(6) 0.31801(14) 0.4153(4) 0.0531(17) Uani 1 1 d . . . . .
H129 H 0.132393 0.322385 0.390359 0.064 Uiso 1 1 calc R U . . .
C130 C -0.1913(4) 0.28611(8) 0.1452(3) 0.0225(8) Uani 1 1 d . . . . .
C131 C -0.2985(5) 0.30076(9) 0.1052(4) 0.0393(12) Uani 1 1 d . . . . .
H131 H -0.300036 0.318435 0.118156 0.047 Uiso 1 1 calc R U . . .
C132 C -0.4038(5) 0.28898(11) 0.0456(5) 0.0485(15) Uani 1 1 d . . . . .
H132 H -0.476803 0.298767 0.015493 0.058 Uiso 1 1 calc R U . . .
C133 C -0.4025(5) 0.26297(11) 0.0301(5) 0.0445(14) Uani 1 1 d . . . . .
H133 H -0.475379 0.254907 -0.009240 0.053 Uiso 1 1 calc R U . . .
C134 C -0.2951(5) 0.24885(9) 0.0719(4) 0.0359(11) Uani 1 1 d . . . . .
H134 H -0.295002 0.231043 0.061575 0.043 Uiso 1 1 calc R U . . .
C135 C -0.1880(4) 0.26026(9) 0.1284(3) 0.0265(9) Uani 1 1 d . . . . .
H135 H -0.113213 0.250551 0.155293 0.032 Uiso 1 1 calc R U . . .
C136 C 0.1107(4) 0.28431(10) 0.2089(3) 0.0281(10) Uani 1 1 d . . . . .
C137 C 0.1623(8) 0.26861(18) 0.2821(6) 0.084(2) Uani 1 1 d . U . . .
H137 H 0.121380 0.266612 0.337556 0.100 Uiso 1 1 calc R U . . .
C138 C 0.2740(9) 0.2555(2) 0.2766(6) 0.090(3) Uani 1 1 d . U . . .
H138 H 0.313519 0.245554 0.331294 0.108 Uiso 1 1 calc R U . . .
C139 C 0.3302(6) 0.25621(16) 0.1953(5) 0.0588(19) Uani 1 1 d . . . . .
H139 H 0.404654 0.246218 0.190780 0.071 Uiso 1 1 calc R U . . .
C140 C 0.2778(9) 0.27115(18) 0.1241(6) 0.083(2) Uani 1 1 d . U . . .
H140 H 0.314632 0.272040 0.066320 0.099 Uiso 1 1 calc R U . . .
C141 C 0.1690(8) 0.28585(18) 0.1308(5) 0.079(2) Uani 1 1 d . U . . .
H141 H 0.135477 0.297176 0.078903 0.094 Uiso 1 1 calc R U . . .
C142 C -0.3360(4) 0.05232(8) 0.3736(3) 0.0175(7) Uani 1 1 d . . . . .
C143 C -0.3260(4) 0.07856(8) 0.3734(3) 0.0215(8) Uani 1 1 d . . . . .
H143 H -0.394100 0.088562 0.337236 0.026 Uiso 1 1 calc R U . . .
C144 C -0.2145(5) 0.09015(9) 0.4269(4) 0.0282(10) Uani 1 1 d . . . . .
H144 H -0.205188 0.108064 0.425713 0.034 Uiso 1 1 calc R U . . .
C145 C -0.1177(4) 0.07537(9) 0.4818(3) 0.0266(9) Uani 1 1 d . . . . .
H145 H -0.042538 0.083206 0.519146 0.032 Uiso 1 1 calc R U . . .
C146 C -0.1300(5) 0.04931(9) 0.4824(4) 0.0337(11) Uani 1 1 d . . . . .
H146 H -0.064084 0.039289 0.521032 0.040 Uiso 1 1 calc R U . . .
C147 C -0.2387(5) 0.03767(9) 0.4268(4) 0.0325(10) Uani 1 1 d . . . . .
H147 H -0.245690 0.019704 0.425499 0.039 Uiso 1 1 calc R U . . .
C148 C -0.6366(4) 0.05662(8) 0.3007(3) 0.0216(8) Uani 1 1 d . . . . .
C149 C -0.6543(4) 0.07784(8) 0.2400(3) 0.0268(9) Uani 1 1 d . . . . .
H149 H -0.595235 0.081366 0.197033 0.032 Uiso 1 1 calc R U . . .
C150 C -0.7596(5) 0.09382(10) 0.2429(4) 0.0362(11) Uani 1 1 d . . . . .
H150 H -0.774051 0.108206 0.201021 0.043 Uiso 1 1 calc R U . . .
C151 C -0.8436(6) 0.08860(12) 0.3077(4) 0.0442(14) Uani 1 1 d . . . . .
H151 H -0.914140 0.099768 0.310971 0.053 Uiso 1 1 calc R U . . .
C152 C -0.8258(5) 0.06742(14) 0.3673(4) 0.0475(16) Uani 1 1 d . . . . .
H152 H -0.885069 0.064022 0.410309 0.057 Uiso 1 1 calc R U . . .
C153 C -0.7211(5) 0.05088(10) 0.3649(3) 0.0304(10) Uani 1 1 d . . . . .
H153 H -0.708184 0.036258 0.405667 0.036 Uiso 1 1 calc R U . . .
C154 C -0.4682(4) 0.03164(8) 0.1661(3) 0.0185(8) Uani 1 1 d . . . . .
C155 C -0.3480(4) 0.03524(8) 0.1384(3) 0.0234(8) Uani 1 1 d . . . . .
H155 H -0.274595 0.040645 0.185081 0.028 Uiso 1 1 calc R U . . .
C156 C -0.3368(5) 0.03080(9) 0.0412(3) 0.0299(10) Uani 1 1 d . . . . .
H156 H -0.255379 0.033261 0.021012 0.036 Uiso 1 1 calc R U . . .
C157 C -0.4446(5) 0.02279(9) -0.0262(3) 0.0296(10) Uani 1 1 d . . . . .
H157 H -0.436090 0.019586 -0.092289 0.035 Uiso 1 1 calc R U . . .
C158 C -0.5644(5) 0.01940(9) 0.0018(3) 0.0279(10) Uani 1 1 d . . . . .
H158 H -0.637881 0.014016 -0.044787 0.033 Uiso 1 1 calc R U . . .
C159 C -0.5764(4) 0.02393(8) 0.0985(3) 0.0216(8) Uani 1 1 d . . . . .
H159 H -0.658233 0.021765 0.118257 0.026 Uiso 1 1 calc R U . . .
C160 C -0.4994(4) 0.00351(8) 0.3561(3) 0.0213(8) Uani 1 1 d . . . . .
C161 C -0.4958(4) -0.01818(8) 0.2985(3) 0.0250(9) Uani 1 1 d . . . . .
H161 H -0.491532 -0.016777 0.230779 0.030 Uiso 1 1 calc R U . . .
C162 C -0.4987(5) -0.04190(8) 0.3427(4) 0.0308(10) Uani 1 1 d . . . . .
H162 H -0.494472 -0.056810 0.304833 0.037 Uiso 1 1 calc R U . . .
C163 C -0.5074(5) -0.04397(9) 0.4397(4) 0.0320(10) Uani 1 1 d . . . . .
H163 H -0.512010 -0.060264 0.468165 0.038 Uiso 1 1 calc R U . . .
C164 C -0.5096(5) -0.02236(9) 0.4970(3) 0.0295(10) Uani 1 1 d . . . . .
H164 H -0.514359 -0.023939 0.564576 0.035 Uiso 1 1 calc R U . . .
C165 C -0.5048(5) 0.00142(8) 0.4556(3) 0.0260(9) Uani 1 1 d . . . . .
H165 H -0.505082 0.016212 0.494761 0.031 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'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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
C28 As1 C22 106.88(17) . . ?
C28 As1 C34 108.46(18) . . ?
C28 As1 C40 112.38(18) . . ?
C34 As1 C22 114.06(18) . . ?
C34 As1 C40 108.69(18) . . ?
C40 As1 C22 106.45(17) . . ?
C1 S1 Ni1 106.12(16) . . ?
O1 C1 S1 123.3(4) . . ?
O1 C1 C2 118.9(4) . . ?
C2 C1 S1 117.8(3) . . ?
S1 Ni1 S2 92.42(4) . . ?
S1 Ni1 S4 179.18(5) . . ?
S3 Ni1 S1 87.01(4) . . ?
S3 Ni1 S2 179.20(5) . . ?
S3 Ni1 S4 92.25(5) . . ?
S4 Ni1 S2 88.33(5) . . ?
C46 As2 C64 109.19(18) . . ?
C52 As2 C46 111.39(18) . . ?
C52 As2 C64 107.62(18) . . ?
C58 As2 C46 107.39(17) . . ?
C58 As2 C52 108.46(18) . . ?
C58 As2 C64 112.83(17) . . ?
C2 S2 Ni1 106.36(15) . . ?
C1 C2 S2 117.0(3) . . ?
O2 C2 C1 118.9(4) . . ?
O2 C2 S2 124.1(4) . . ?
S5 Ni2 S8 179.46(5) . . ?
S6 Ni2 S5 92.13(4) . . ?
S6 Ni2 S8 88.08(4) . . ?
S7 Ni2 S5 87.45(4) . . ?
S7 Ni2 S6 179.44(6) . . ?
S7 Ni2 S8 92.35(5) . . ?
C70 As3 C76 110.97(18) . . ?
C70 As3 C88 107.22(17) . . ?
C76 As3 C88 109.55(18) . . ?
C82 As3 C70 108.94(18) . . ?
C82 As3 C76 108.05(18) . . ?
C82 As3 C88 112.14(17) . . ?
C3 S3 Ni1 106.94(17) . . ?
O3 C3 S3 123.9(4) . . ?
O3 C3 C4 119.7(4) . . ?
C4 C3 S3 116.4(3) . . ?
S10 Ni3 S9 91.87(5) . . ?
S10 Ni3 S11 179.57(6) . . ?
S11 Ni3 S9 88.29(4) . . ?
S12 Ni3 S9 179.22(6) . . ?
S12 Ni3 S10 87.74(5) . . ?
S12 Ni3 S11 92.11(4) . . ?
C94 As4 C100 110.73(17) . . ?
C94 As4 C106 109.26(18) . . ?
C94 As4 C112 107.16(18) . . ?
C100 As4 C106 107.62(18) . . ?
C100 As4 C112 108.05(18) . . ?
C106 As4 C112 114.03(18) . . ?
C4 S4 Ni1 106.27(16) . . ?
C3 C4 S4 118.2(3) . . ?
O4 C4 C3 117.6(4) . . ?
O4 C4 S4 124.2(4) . . ?
C5 S5 Ni2 106.69(16) . . ?
C124 As5 C118 107.4(2) . . ?
C124 As5 C130 113.38(19) . . ?
C130 As5 C118 105.66(19) . . ?
C136 As5 C118 112.7(2) . . ?
C136 As5 C124 108.6(2) . . ?
C136 As5 C130 109.20(19) . . ?
O5 C5 S5 124.2(4) . . ?
O5 C5 C6 119.3(4) . . ?
C6 C5 S5 116.5(3) . . ?
C6 S6 Ni2 106.21(15) . . ?
C142 As6 C148 109.86(17) . . ?
C142 As6 C154 111.12(17) . . ?
C142 As6 C160 107.43(17) . . ?
C148 As6 C154 107.68(17) . . ?
C160 As6 C148 112.65(19) . . ?
C160 As6 C154 108.13(18) . . ?
C5 C6 S6 117.4(3) . . ?
O6 C6 C5 118.2(4) . . ?
O6 C6 S6 124.4(3) . . ?
O9 C9 S9 123.8(4) . . ?
O9 C9 C10 119.6(4) . . ?
C10 C9 S9 116.6(3) . . ?
C9 S9 Ni3 106.50(16) . . ?
O8 C8 S8 123.7(4) . . ?
O8 C8 C7 119.1(4) . . ?
C7 C8 S8 117.2(3) . . ?
C8 S8 Ni2 105.77(15) . . ?
C8 C7 S7 117.1(3) . . ?
O7 C7 C8 118.8(4) . . ?
O7 C7 S7 124.2(4) . . ?
C7 S7 Ni2 106.17(16) . . ?
C10 S10 Ni3 106.43(16) . . ?
C9 C10 S10 117.8(3) . . ?
O10 C10 C9 118.4(4) . . ?
O10 C10 S10 123.8(4) . . ?
O11 C11 S11 124.5(4) . . ?
O11 C11 C12 118.4(4) . . ?
C12 C11 S11 117.1(3) . . ?
C11 S11 Ni3 106.43(16) . . ?
O13 C13 C14 123.3(8) . . ?
O13 C13 C15 121.0(7) . . ?
C14 C13 C15 115.7(6) . . ?
C11 C12 S12 117.4(3) . . ?
O12 C12 C11 118.5(4) . . ?
O12 C12 S12 124.0(4) . . ?
C12 S12 Ni3 106.44(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O15 C19 C20 122.4(6) . . ?
O15 C19 C21 120.5(5) . . ?
C20 C19 C21 117.1(5) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
O14 C16 C18 121.4(8) . . ?
O14 C16 C17 122.7(7) . . ?
C18 C16 C17 115.9(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 As1 119.2(3) . . ?
C23 C22 C27 120.6(4) . . ?
C27 C22 As1 119.9(3) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C29 C28 As1 120.2(3) . . ?
C33 C28 As1 117.8(3) . . ?
C33 C28 C29 122.0(4) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.4(4) . . ?
C30 C29 H29 120.8 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(4) . . ?
C32 C31 H31 119.6 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 118.5(4) . . ?
C28 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 As1 117.7(3) . . ?
C39 C34 As1 122.0(3) . . ?
C39 C34 C35 120.2(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C39 H39 120.3 . . ?
C34 C39 C38 119.3(4) . . ?
C38 C39 H39 120.3 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C41 C40 As1 119.8(3) . . ?
C41 C40 C45 120.7(4) . . ?
C45 C40 As1 119.4(3) . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(4) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.9(5) . . ?
C42 C43 C44 120.5(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C40 C45 H45 120.3 . . ?
C44 C45 C40 119.5(4) . . ?
C44 C45 H45 120.3 . . ?
C47 C46 As2 117.8(3) . . ?
C51 C46 As2 120.8(3) . . ?
C51 C46 C47 121.4(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(4) . . ?
C48 C47 H47 120.3 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C50 C49 C48 121.4(4) . . ?
C47 C48 C49 119.2(4) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(4) . . ?
C51 C50 H50 120.1 . . ?
C46 C51 C50 118.8(4) . . ?
C46 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C53 C52 As2 118.4(3) . . ?
C53 C52 C57 121.3(4) . . ?
C57 C52 As2 120.3(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.1(4) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 H53 120.5 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(4) . . ?
C56 C55 H55 119.6 . . ?
C59 C58 As2 119.2(3) . . ?
C63 C58 As2 119.8(3) . . ?
C63 C58 C59 120.9(4) . . ?
C52 C57 H57 120.5 . . ?
C56 C57 C52 119.0(4) . . ?
C56 C57 H57 120.5 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 119.9(5) . . ?
C57 C56 H56 120.0 . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.3(4) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.4(4) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0(4) . . ?
C63 C62 H62 120.0 . . ?
C58 C63 C62 119.2(4) . . ?
C58 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C65 C64 As2 119.5(3) . . ?
C69 C64 As2 119.6(3) . . ?
C69 C64 C65 120.8(4) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 C64 118.8(4) . . ?
C66 C65 H65 120.6 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(4) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.9(4) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.2(4) . . ?
C69 C68 H68 119.9 . . ?
C64 C69 C68 119.7(4) . . ?
C64 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C71 C70 As3 119.0(3) . . ?
C71 C70 C75 121.2(4) . . ?
C75 C70 As3 119.8(3) . . ?
C70 C71 H71 120.5 . . ?
C70 C71 C72 118.9(4) . . ?
C72 C71 H71 120.5 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 119.9(4) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 121.1(4) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0(5) . . ?
C75 C74 H74 120.0 . . ?
C70 C75 H75 120.5 . . ?
C74 C75 C70 118.9(4) . . ?
C74 C75 H75 120.5 . . ?
C77 C76 As3 121.0(3) . . ?
C77 C76 C81 120.4(4) . . ?
C81 C76 As3 118.6(3) . . ?
C76 C77 H77 120.4 . . ?
C78 C77 C76 119.2(4) . . ?
C78 C77 H77 120.4 . . ?
C77 C78 H78 119.6 . . ?
C79 C78 C77 120.7(4) . . ?
C79 C78 H78 119.6 . . ?
C78 C79 H79 119.7 . . ?
C78 C79 C80 120.6(4) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.7(4) . . ?
C81 C80 H80 120.2 . . ?
C76 C81 H81 120.3 . . ?
C80 C81 C76 119.4(4) . . ?
C80 C81 H81 120.3 . . ?
C83 C82 As3 119.4(3) . . ?
C87 C82 As3 119.5(3) . . ?
C87 C82 C83 121.0(4) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 C82 119.1(4) . . ?
C84 C83 H83 120.4 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0(4) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 119.8 . . ?
C86 C85 C84 120.5(4) . . ?
C86 C85 H85 119.8 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 119.9(4) . . ?
C87 C86 H86 120.0 . . ?
C82 C87 H87 120.3 . . ?
C86 C87 C82 119.5(4) . . ?
C86 C87 H87 120.3 . . ?
C89 C88 As3 118.9(3) . . ?
C93 C88 As3 119.9(3) . . ?
C93 C88 C89 121.1(4) . . ?
C88 C89 H89 120.5 . . ?
C88 C89 C90 118.9(4) . . ?
C90 C89 H89 120.5 . . ?
C89 C90 H90 120.1 . . ?
C91 C90 C89 119.9(4) . . ?
C91 C90 H90 120.1 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.5(4) . . ?
C92 C91 H91 119.7 . . ?
C91 C92 H92 119.9 . . ?
C93 C92 C91 120.1(4) . . ?
C93 C92 H92 119.9 . . ?
C88 C93 H93 120.3 . . ?
C92 C93 C88 119.5(4) . . ?
C92 C93 H93 120.3 . . ?
C95 C94 As4 118.4(3) . . ?
C95 C94 C99 121.4(4) . . ?
C99 C94 As4 120.1(3) . . ?
C94 C95 H95 120.2 . . ?
C94 C95 C96 119.7(4) . . ?
C96 C95 H95 120.2 . . ?
C95 C96 H96 120.1 . . ?
C95 C96 C97 119.7(4) . . ?
C97 C96 H96 120.1 . . ?
C96 C97 H97 119.8 . . ?
C98 C97 C96 120.4(4) . . ?
C98 C97 H97 119.8 . . ?
C97 C98 H98 119.6 . . ?
C97 C98 C99 120.9(5) . . ?
C99 C98 H98 119.6 . . ?
C94 C99 C98 117.9(4) . . ?
C94 C99 H99 121.1 . . ?
C98 C99 H99 121.1 . . ?
C101 C100 As4 118.9(3) . . ?
C105 C100 As4 120.6(3) . . ?
C105 C100 C101 120.5(4) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 C100 119.5(4) . . ?
C102 C101 H101 120.3 . . ?
C101 C102 H102 119.9 . . ?
C103 C102 C101 120.3(4) . . ?
C103 C102 H102 119.9 . . ?
C102 C103 H103 119.9 . . ?
C102 C103 C104 120.2(4) . . ?
C104 C103 H103 119.9 . . ?
C103 C104 H104 120.1 . . ?
C103 C104 C105 119.7(4) . . ?
C105 C104 H104 120.1 . . ?
C100 C105 C104 119.8(4) . . ?
C100 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C107 C106 As4 121.4(3) . . ?
C111 C106 As4 117.9(3) . . ?
C111 C106 C107 120.5(4) . . ?
C106 C107 H107 120.4 . . ?
C106 C107 C108 119.1(4) . . ?
C108 C107 H107 120.4 . . ?
C107 C108 H108 119.9 . . ?
C109 C108 C107 120.2(4) . . ?
C109 C108 H108 119.9 . . ?
C108 C109 H109 119.6 . . ?
C108 C109 C110 120.8(5) . . ?
C110 C109 H109 119.6 . . ?
C109 C110 H110 120.3 . . ?
C109 C110 C111 119.5(5) . . ?
C111 C110 H110 120.3 . . ?
C106 C111 C110 119.8(5) . . ?
C106 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
C113 C112 As4 118.8(3) . . ?
C117 C112 As4 119.6(3) . . ?
C117 C112 C113 121.4(4) . . ?
C112 C113 H113 120.6 . . ?
C112 C113 C114 118.9(4) . . ?
C114 C113 H113 120.6 . . ?
C113 C114 H114 119.9 . . ?
C115 C114 C113 120.1(5) . . ?
C115 C114 H114 119.9 . . ?
C114 C115 H115 119.7 . . ?
C114 C115 C116 120.6(4) . . ?
C116 C115 H115 119.7 . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 120.1(4) . . ?
C117 C116 H116 120.0 . . ?
C112 C117 C116 118.8(4) . . ?
C112 C117 H117 120.6 . . ?
C116 C117 H117 120.6 . . ?
C119 C118 As5 119.3(4) . . ?
C123 C118 As5 119.1(4) . . ?
C123 C118 C119 121.4(5) . . ?
C118 C119 H119 120.5 . . ?
C118 C119 C120 118.9(5) . . ?
C120 C119 H119 120.5 . . ?
C119 C120 H120 119.7 . . ?
C121 C120 C119 120.7(5) . . ?
C121 C120 H120 119.7 . . ?
C120 C121 H121 120.4 . . ?
C122 C121 C120 119.2(5) . . ?
C122 C121 H121 120.4 . . ?
C121 C122 H122 119.6 . . ?
C121 C122 C123 120.9(5) . . ?
C123 C122 H122 119.6 . . ?
C118 C123 C122 118.9(5) . . ?
C118 C123 H123 120.6 . . ?
C122 C123 H123 120.6 . . ?
C125 C124 As5 121.3(4) . . ?
C125 C124 C129 120.9(4) . . ?
C129 C124 As5 117.8(4) . . ?
C124 C125 H125 120.6 . . ?
C124 C125 C126 118.8(5) . . ?
C126 C125 H125 120.6 . . ?
C125 C126 H126 119.3 . . ?
C125 C126 C127 121.3(5) . . ?
C127 C126 H126 119.3 . . ?
C126 C127 H127 120.5 . . ?
C128 C127 C126 119.0(5) . . ?
C128 C127 H127 120.5 . . ?
C127 C128 H128 119.5 . . ?
C127 C128 C129 120.9(6) . . ?
C129 C128 H128 119.5 . . ?
C124 C129 H129 120.5 . . ?
C128 C129 C124 118.9(5) . . ?
C128 C129 H129 120.5 . . ?
C131 C130 As5 117.9(3) . . ?
C135 C130 As5 120.4(3) . . ?
C135 C130 C131 121.6(4) . . ?
C130 C131 H131 120.7 . . ?
C130 C131 C132 118.6(5) . . ?
C132 C131 H131 120.7 . . ?
C131 C132 H132 119.9 . . ?
C133 C132 C131 120.2(5) . . ?
C133 C132 H132 119.9 . . ?
C132 C133 H133 120.1 . . ?
C134 C133 C132 119.9(5) . . ?
C134 C133 H133 120.1 . . ?
C133 C134 H134 119.6 . . ?
C135 C134 C133 120.9(5) . . ?
C135 C134 H134 119.6 . . ?
C130 C135 H135 120.6 . . ?
C134 C135 C130 118.9(4) . . ?
C134 C135 H135 120.6 . . ?
C137 C136 As5 119.4(4) . . ?
C141 C136 As5 122.6(5) . . ?
C141 C136 C137 118.0(6) . . ?
C136 C137 H137 120.1 . . ?
C136 C137 C138 119.8(7) . . ?
C138 C137 H137 120.1 . . ?
C137 C138 H138 119.0 . . ?
C139 C138 C137 122.1(7) . . ?
C139 C138 H138 119.0 . . ?
C138 C139 H139 121.3 . . ?
C140 C139 C138 117.3(6) . . ?
C140 C139 H139 121.3 . . ?
C139 C140 H140 119.3 . . ?
C139 C140 C141 121.4(6) . . ?
C141 C140 H140 119.3 . . ?
C136 C141 C140 121.2(7) . . ?
C136 C141 H141 119.4 . . ?
C140 C141 H141 119.4 . . ?
C143 C142 As6 120.0(3) . . ?
C147 C142 As6 119.2(3) . . ?
C147 C142 C143 120.8(4) . . ?
C142 C143 H143 120.3 . . ?
C142 C143 C144 119.4(4) . . ?
C144 C143 H143 120.3 . . ?
C143 C144 H144 120.1 . . ?
C145 C144 C143 119.7(4) . . ?
C145 C144 H144 120.1 . . ?
C144 C145 H145 119.9 . . ?
C146 C145 C144 120.2(4) . . ?
C146 C145 H145 119.9 . . ?
C145 C146 H146 119.9 . . ?
C145 C146 C147 120.2(4) . . ?
C147 C146 H146 119.9 . . ?
C142 C147 C146 119.6(4) . . ?
C142 C147 H147 120.2 . . ?
C146 C147 H147 120.2 . . ?
C149 C148 As6 117.9(3) . . ?
C149 C148 C153 122.0(4) . . ?
C153 C148 As6 119.9(4) . . ?
C148 C149 H149 120.4 . . ?
C150 C149 C148 119.2(5) . . ?
C150 C149 H149 120.4 . . ?
C149 C150 H150 120.2 . . ?
C149 C150 C151 119.5(5) . . ?
C151 C150 H150 120.2 . . ?
C150 C151 H151 119.5 . . ?
C152 C151 C150 121.0(5) . . ?
C152 C151 H151 119.5 . . ?
C151 C152 H152 119.7 . . ?
C151 C152 C153 120.5(5) . . ?
C153 C152 H152 119.7 . . ?
C148 C153 C152 117.7(5) . . ?
C148 C153 H153 121.1 . . ?
C152 C153 H153 121.1 . . ?
C155 C154 As6 120.2(3) . . ?
C159 C154 As6 118.7(3) . . ?
C159 C154 C155 121.1(4) . . ?
C154 C155 H155 120.5 . . ?
C154 C155 C156 118.9(4) . . ?
C156 C155 H155 120.5 . . ?
C155 C156 H156 120.0 . . ?
C157 C156 C155 120.0(4) . . ?
C157 C156 H156 120.0 . . ?
C156 C157 H157 119.7 . . ?
C158 C157 C156 120.7(4) . . ?
C158 C157 H157 119.7 . . ?
C157 C158 H158 120.2 . . ?
C159 C158 C157 119.6(4) . . ?
C159 C158 H158 120.2 . . ?
C154 C159 H159 120.1 . . ?
C158 C159 C154 119.7(4) . . ?
C158 C159 H159 120.1 . . ?
C161 C160 As6 119.6(3) . . ?
C165 C160 As6 119.7(3) . . ?
C165 C160 C161 120.6(4) . . ?
C160 C161 H161 120.7 . . ?
C162 C161 C160 118.6(4) . . ?
C162 C161 H161 120.7 . . ?
C161 C162 H162 119.6 . . ?
C163 C162 C161 120.8(4) . . ?
C163 C162 H162 119.6 . . ?
C162 C163 H163 119.8 . . ?
C162 C163 C164 120.4(4) . . ?
C164 C163 H163 119.8 . . ?
C163 C164 H164 120.0 . . ?
C165 C164 C163 120.1(4) . . ?
C165 C164 H164 120.0 . . ?
C160 C165 H165 120.3 . . ?
C164 C165 C160 119.5(4) . . ?
C164 C165 H165 120.3 . . ?
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 C22 1.919(4) . ?
As1 C28 1.904(4) . ?
As1 C34 1.906(4) . ?
As1 C40 1.911(4) . ?
O1 C1 1.220(5) . ?
S1 C1 1.735(4) . ?
S1 Ni1 2.1754(11) . ?
C1 C2 1.541(6) . ?
Ni1 S2 2.1784(12) . ?
Ni1 S3 2.1730(12) . ?
Ni1 S4 2.1778(12) . ?
As2 C46 1.911(4) . ?
As2 C52 1.910(4) . ?
As2 C58 1.906(4) . ?
As2 C64 1.914(4) . ?
O2 C2 1.223(5) . ?
S2 C2 1.736(4) . ?
Ni2 S5 2.1731(12) . ?
Ni2 S6 2.1712(12) . ?
Ni2 S8 2.1784(11) . ?
Ni2 S7 2.1668(12) . ?
As3 C70 1.909(4) . ?
As3 C76 1.912(4) . ?
As3 C82 1.906(4) . ?
As3 C88 1.919(4) . ?
O3 C3 1.208(6) . ?
S3 C3 1.733(5) . ?
C3 C4 1.554(7) . ?
Ni3 S9 2.1831(12) . ?
Ni3 S10 2.1820(12) . ?
Ni3 S11 2.1829(12) . ?
Ni3 S12 2.1784(12) . ?
As4 C94 1.910(4) . ?
As4 C100 1.911(4) . ?
As4 C106 1.912(4) . ?
As4 C112 1.917(4) . ?
O4 C4 1.230(5) . ?
S4 C4 1.722(5) . ?
O5 C5 1.218(5) . ?
S5 C5 1.730(5) . ?
As5 C118 1.922(5) . ?
As5 C124 1.904(4) . ?
As5 C130 1.913(4) . ?
As5 C136 1.903(5) . ?
C5 C6 1.554(6) . ?
O6 C6 1.226(5) . ?
S6 C6 1.723(4) . ?
As6 C142 1.904(4) . ?
As6 C148 1.907(4) . ?
As6 C154 1.909(4) . ?
As6 C160 1.907(4) . ?
C9 S9 1.736(4) . ?
C9 O9 1.214(5) . ?
C9 C10 1.543(6) . ?
C8 S8 1.735(4) . ?
C8 O8 1.219(5) . ?
C8 C7 1.547(6) . ?
C7 S7 1.720(4) . ?
C7 O7 1.226(5) . ?
S10 C10 1.723(5) . ?
O10 C10 1.224(5) . ?
C11 S11 1.728(5) . ?
C11 O11 1.219(5) . ?
C11 C12 1.553(6) . ?
C13 O13 1.203(8) . ?
C13 C14 1.454(9) . ?
C13 C15 1.469(10) . ?
C12 S12 1.723(5) . ?
C12 O12 1.222(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O14 C16 1.178(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O15 C19 1.226(6) . ?
C19 C20 1.450(8) . ?
C19 C21 1.507(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.437(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.516(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.387(6) . ?
C22 C27 1.392(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(6) . ?
C28 C33 1.386(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.376(7) . ?
C31 C32 1.388(6) . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.396(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(6) . ?
C34 C39 1.385(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.393(6) . ?
C36 C37 1.368(7) . ?
C35 H35 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.391(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.395(7) . ?
C37 H37 0.9500 . ?
C40 C41 1.383(6) . ?
C40 C45 1.390(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.388(7) . ?
C44 C45 1.383(7) . ?
C43 H43 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.399(6) . ?
C46 C51 1.381(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.387(7) . ?
C49 C50 1.382(7) . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.396(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(6) . ?
C52 C57 1.395(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.388(6) . ?
C54 C55 1.375(7) . ?
C53 H53 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.399(7) . ?
C58 C59 1.391(6) . ?
C58 C63 1.386(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.376(6) . ?
C56 H56 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.384(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.396(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.399(6) . ?
C64 C69 1.380(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.381(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(6) . ?
C70 C75 1.399(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.395(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.383(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.379(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.384(6) . ?
C76 C81 1.401(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.378(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.370(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.380(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.394(6) . ?
C82 C87 1.389(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.386(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.393(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.388(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.386(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.393(6) . ?
C88 C93 1.388(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.397(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.387(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.389(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.382(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.382(6) . ?
C94 C99 1.397(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.386(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.388(7) . ?
C97 H97 0.9500 . ?
C97 C98 1.376(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.398(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.388(6) . ?
C100 C105 1.379(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.381(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.380(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.385(7) . ?
C104 H104 0.9500 . ?
C104 C105 1.388(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.379(6) . ?
C106 C111 1.377(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.392(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.362(7) . ?
C109 H109 0.9500 . ?
C109 C110 1.374(8) . ?
C110 H110 0.9500 . ?
C110 C111 1.389(7) . ?
C111 H111 0.9500 . ?
C112 C113 1.391(6) . ?
C112 C117 1.369(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.392(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.369(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.378(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.400(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.380(7) . ?
C118 C123 1.373(7) . ?
C119 H119 0.9500 . ?
C119 C120 1.391(8) . ?
C120 H120 0.9500 . ?
C120 C121 1.382(8) . ?
C121 H121 0.9500 . ?
C121 C122 1.377(8) . ?
C122 H122 0.9500 . ?
C122 C123 1.393(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.368(7) . ?
C124 C129 1.396(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.383(6) . ?
C126 H126 0.9500 . ?
C126 C127 1.386(8) . ?
C127 H127 0.9500 . ?
C127 C128 1.367(9) . ?
C128 H128 0.9500 . ?
C128 C129 1.385(7) . ?
C129 H129 0.9500 . ?
C130 C131 1.388(6) . ?
C130 C135 1.384(6) . ?
C131 H131 0.9500 . ?
C131 C132 1.393(7) . ?
C132 H132 0.9500 . ?
C132 C133 1.389(8) . ?
C133 H133 0.9500 . ?
C133 C134 1.380(7) . ?
C134 H134 0.9500 . ?
C134 C135 1.379(7) . ?
C135 H135 0.9500 . ?
C136 C137 1.342(8) . ?
C136 C141 1.338(8) . ?
C137 H137 0.9500 . ?
C137 C138 1.369(10) . ?
C138 H138 0.9500 . ?
C138 C139 1.362(9) . ?
C139 H139 0.9500 . ?
C139 C140 1.302(10) . ?
C140 H140 0.9500 . ?
C140 C141 1.391(10) . ?
C141 H141 0.9500 . ?
C142 C143 1.388(6) . ?
C142 C147 1.377(6) . ?
C143 H143 0.9500 . ?
C143 C144 1.399(6) . ?
C144 H144 0.9500 . ?
C144 C145 1.387(7) . ?
C145 H145 0.9500 . ?
C145 C146 1.381(7) . ?
C146 H146 0.9500 . ?
C146 C147 1.390(7) . ?
C147 H147 0.9500 . ?
C148 C149 1.392(6) . ?
C148 C153 1.395(6) . ?
C149 H149 0.9500 . ?
C149 C150 1.390(6) . ?
C150 H150 0.9500 . ?
C150 C151 1.391(8) . ?
C151 H151 0.9500 . ?
C151 C152 1.381(9) . ?
C152 H152 0.9500 . ?
C152 C153 1.403(7) . ?
C153 H153 0.9500 . ?
C154 C155 1.390(6) . ?
C154 C159 1.388(6) . ?
C155 H155 0.9500 . ?
C155 C156 1.392(6) . ?
C156 H156 0.9500 . ?
C156 C157 1.389(7) . ?
C157 H157 0.9500 . ?
C157 C158 1.387(7) . ?
C158 H158 0.9500 . ?
C158 C159 1.387(6) . ?
C159 H159 0.9500 . ?
C160 C161 1.399(6) . ?
C160 C165 1.394(6) . ?
C161 H161 0.9500 . ?
C161 C162 1.395(6) . ?
C162 H162 0.9500 . ?
C162 C163 1.368(7) . ?
C163 H163 0.9500 . ?
C163 C164 1.391(7) . ?
C164 H164 0.9500 . ?
C164 C165 1.383(6) . ?
C165 H165 0.9500 . ?
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 C22 C23 C24 -174.3(3) . . . . ?
As1 C22 C27 C26 175.8(4) . . . . ?
As1 C28 C29 C30 -176.5(3) . . . . ?
As1 C28 C33 C32 176.2(3) . . . . ?
As1 C34 C35 C36 175.1(4) . . . . ?
As1 C34 C39 C38 -174.6(4) . . . . ?
As1 C40 C41 C42 -179.4(4) . . . . ?
As1 C40 C45 C44 179.1(4) . . . . ?
O1 C1 C2 O2 5.5(6) . . . . ?
O1 C1 C2 S2 -173.4(3) . . . . ?
S1 C1 C2 O2 -174.5(3) . . . . ?
S1 C1 C2 S2 6.6(4) . . . . ?
Ni1 S1 C1 O1 176.2(4) . . . . ?
Ni1 S1 C1 C2 -3.8(3) . . . . ?
Ni1 S2 C2 C1 -5.8(3) . . . . ?
Ni1 S2 C2 O2 175.3(4) . . . . ?
Ni1 S3 C3 O3 178.9(4) . . . . ?
Ni1 S3 C3 C4 -0.4(4) . . . . ?
Ni1 S4 C4 C3 -0.9(4) . . . . ?
Ni1 S4 C4 O4 -179.9(4) . . . . ?
As2 C46 C47 C48 -178.6(4) . . . . ?
As2 C46 C51 C50 178.7(4) . . . . ?
As2 C52 C53 C54 -179.5(3) . . . . ?
As2 C52 C57 C56 178.6(4) . . . . ?
As2 C58 C59 C60 -175.1(4) . . . . ?
As2 C58 C63 C62 175.5(3) . . . . ?
As2 C64 C65 C66 -177.4(3) . . . . ?
As2 C64 C69 C68 176.4(4) . . . . ?
Ni2 S5 C5 O5 -177.9(3) . . . . ?
Ni2 S5 C5 C6 2.4(3) . . . . ?
Ni2 S6 C6 C5 11.5(3) . . . . ?
Ni2 S6 C6 O6 -169.1(4) . . . . ?
As3 C70 C71 C72 179.6(3) . . . . ?
As3 C70 C75 C74 -178.0(3) . . . . ?
As3 C76 C77 C78 -178.1(4) . . . . ?
As3 C76 C81 C80 178.9(4) . . . . ?
As3 C82 C83 C84 176.1(4) . . . . ?
As3 C82 C87 C86 -175.9(3) . . . . ?
As3 C88 C89 C90 -176.8(4) . . . . ?
As3 C88 C93 C92 178.0(3) . . . . ?
O3 C3 C4 O4 0.6(7) . . . . ?
O3 C3 C4 S4 -178.5(4) . . . . ?
S3 C3 C4 O4 180.0(3) . . . . ?
S3 C3 C4 S4 0.9(5) . . . . ?
Ni3 S10 C10 C9 -7.1(3) . . . . ?
Ni3 S10 C10 O10 174.8(4) . . . . ?
As4 C94 C95 C96 178.8(3) . . . . ?
As4 C94 C99 C98 -178.2(4) . . . . ?
As4 C100 C101 C102 178.6(4) . . . . ?
As4 C100 C105 C104 -179.2(3) . . . . ?
As4 C106 C107 C108 -175.6(4) . . . . ?
As4 C106 C111 C110 175.5(6) . . . . ?
As4 C112 C113 C114 176.4(4) . . . . ?
As4 C112 C117 C116 -175.2(4) . . . . ?
O5 C5 C6 O6 -8.7(6) . . . . ?
O5 C5 C6 S6 170.8(3) . . . . ?
S5 C5 C6 O6 171.0(3) . . . . ?
S5 C5 C6 S6 -9.6(4) . . . . ?
As5 C118 C119 C120 -174.1(5) . . . . ?
As5 C118 C123 C122 175.2(5) . . . . ?
As5 C124 C125 C126 -176.5(4) . . . . ?
As5 C124 C129 C128 176.5(5) . . . . ?
As5 C130 C131 C132 175.4(5) . . . . ?
As5 C130 C135 C134 -177.5(4) . . . . ?
As5 C136 C137 C138 -178.6(8) . . . . ?
As5 C136 C141 C140 -177.4(7) . . . . ?
As6 C142 C143 C144 -179.2(3) . . . . ?
As6 C142 C147 C146 -178.7(4) . . . . ?
As6 C148 C149 C150 -176.7(3) . . . . ?
As6 C148 C153 C152 176.0(4) . . . . ?
As6 C154 C155 C156 177.4(3) . . . . ?
As6 C154 C159 C158 -177.1(3) . . . . ?
As6 C160 C161 C162 176.5(3) . . . . ?
As6 C160 C165 C164 -177.6(4) . . . . ?
S9 C9 C10 S10 10.7(4) . . . . ?
S9 C9 C10 O10 -171.0(3) . . . . ?
O9 C9 S9 Ni3 172.3(3) . . . . ?
O9 C9 C10 S10 -170.1(3) . . . . ?
O9 C9 C10 O10 8.1(6) . . . . ?
C8 C7 S7 Ni2 -13.3(3) . . . . ?
S8 C8 C7 S7 10.4(4) . . . . ?
S8 C8 C7 O7 -170.2(3) . . . . ?
O8 C8 S8 Ni2 178.8(3) . . . . ?
O8 C8 C7 S7 -170.3(3) . . . . ?
O8 C8 C7 O7 9.1(6) . . . . ?
C7 C8 S8 Ni2 -2.0(3) . . . . ?
O7 C7 S7 Ni2 167.3(3) . . . . ?
C10 C9 S9 Ni3 -8.6(3) . . . . ?
C11 C12 S12 Ni3 7.7(3) . . . . ?
S11 C11 C12 S12 -8.3(4) . . . . ?
S11 C11 C12 O12 171.4(3) . . . . ?
O11 C11 S11 Ni3 -176.4(4) . . . . ?
O11 C11 C12 S12 172.4(3) . . . . ?
O11 C11 C12 O12 -7.8(6) . . . . ?
C12 C11 S11 Ni3 4.4(3) . . . . ?
O12 C12 S12 Ni3 -172.1(3) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C23 C22 C27 C26 1.8(7) . . . . ?
C23 C24 C25 C26 0.6(8) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C25 C26 C27 C22 -2.2(7) . . . . ?
C27 C22 C23 C24 -0.2(7) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
C29 C28 C33 C32 -1.3(6) . . . . ?
C31 C32 C33 C28 0.5(6) . . . . ?
C30 C31 C32 C33 0.7(6) . . . . ?
C32 C31 C30 C29 -1.0(7) . . . . ?
C33 C28 C29 C30 1.0(6) . . . . ?
C34 C39 C38 C37 -0.5(7) . . . . ?
C35 C34 C39 C38 0.9(7) . . . . ?
C35 C36 C37 C38 0.4(7) . . . . ?
C39 C34 C35 C36 -0.6(7) . . . . ?
C39 C38 C37 C36 -0.1(8) . . . . ?
C37 C36 C35 C34 -0.1(7) . . . . ?
C40 C41 C42 C43 0.7(7) . . . . ?
C41 C40 C45 C44 0.3(7) . . . . ?
C41 C42 C43 C44 -0.5(7) . . . . ?
C43 C44 C45 C40 -0.1(7) . . . . ?
C45 C40 C41 C42 -0.6(7) . . . . ?
C45 C44 C43 C42 0.2(8) . . . . ?
C46 C47 C48 C49 -1.0(7) . . . . ?
C47 C46 C51 C50 0.4(7) . . . . ?
C49 C50 C51 C46 0.7(7) . . . . ?
C48 C49 C50 C51 -2.0(8) . . . . ?
C50 C49 C48 C47 2.1(8) . . . . ?
C51 C46 C47 C48 -0.3(7) . . . . ?
C52 C57 C56 C55 0.0(7) . . . . ?
C54 C55 C56 C57 0.3(8) . . . . ?
C53 C52 C57 C56 0.5(7) . . . . ?
C53 C54 C55 C56 -1.1(8) . . . . ?
C55 C54 C53 C52 1.6(7) . . . . ?
C58 C59 C60 C61 -0.1(8) . . . . ?
C57 C52 C53 C54 -1.3(7) . . . . ?
C59 C58 C63 C62 0.1(7) . . . . ?
C59 C60 C61 C62 -0.7(8) . . . . ?
C60 C61 C62 C63 1.2(7) . . . . ?
C61 C62 C63 C58 -0.9(7) . . . . ?
C63 C58 C59 C60 0.4(7) . . . . ?
C64 C65 C66 C67 1.5(6) . . . . ?
C65 C64 C69 C68 0.2(7) . . . . ?
C65 C66 C67 C68 -0.8(7) . . . . ?
C66 C67 C68 C69 -0.2(7) . . . . ?
C67 C68 C69 C64 0.5(7) . . . . ?
C69 C64 C65 C66 -1.2(6) . . . . ?
C70 C71 C72 C73 -1.7(7) . . . . ?
C71 C70 C75 C74 -0.1(7) . . . . ?
C71 C72 C73 C74 0.1(7) . . . . ?
C72 C73 C74 C75 1.5(7) . . . . ?
C73 C74 C75 C70 -1.5(7) . . . . ?
C75 C70 C71 C72 1.7(6) . . . . ?
C76 C77 C78 C79 -1.1(8) . . . . ?
C77 C76 C81 C80 0.4(7) . . . . ?
C77 C78 C79 C80 1.0(8) . . . . ?
C78 C79 C80 C81 -0.2(8) . . . . ?
C79 C80 C81 C76 -0.5(7) . . . . ?
C81 C76 C77 C78 0.4(7) . . . . ?
C82 C83 C84 C85 -0.1(8) . . . . ?
C83 C82 C87 C86 0.0(7) . . . . ?
C83 C84 C85 C86 -0.3(8) . . . . ?
C84 C85 C86 C87 0.5(8) . . . . ?
C85 C86 C87 C82 -0.4(7) . . . . ?
C87 C82 C83 C84 0.2(7) . . . . ?
C88 C89 C90 C91 -1.2(7) . . . . ?
C89 C88 C93 C92 0.3(6) . . . . ?
C89 C90 C91 C92 0.3(7) . . . . ?
C90 C91 C92 C93 0.9(7) . . . . ?
C91 C92 C93 C88 -1.2(6) . . . . ?
C93 C88 C89 C90 0.9(7) . . . . ?
C94 C95 C96 C97 -0.7(7) . . . . ?
C95 C94 C99 C98 -1.3(7) . . . . ?
C95 C96 C97 C98 -1.0(7) . . . . ?
C96 C97 C98 C99 1.6(8) . . . . ?
C97 C98 C99 C94 -0.4(8) . . . . ?
C99 C94 C95 C96 1.9(7) . . . . ?
C100 C101 C102 C103 0.7(8) . . . . ?
C101 C100 C105 C104 0.2(7) . . . . ?
C101 C102 C103 C104 0.0(8) . . . . ?
C102 C103 C104 C105 -0.5(7) . . . . ?
C103 C104 C105 C100 0.5(7) . . . . ?
C105 C100 C101 C102 -0.7(7) . . . . ?
C106 C107 C108 C109 -0.2(8) . . . . ?
C107 C106 C111 C110 0.0(10) . . . . ?
C107 C108 C109 C110 0.9(9) . . . . ?
C108 C109 C110 C111 -1.1(11) . . . . ?
C109 C110 C111 C106 0.7(11) . . . . ?
C111 C106 C107 C108 -0.2(8) . . . . ?
C112 C113 C114 C115 -2.0(8) . . . . ?
C113 C112 C117 C116 -0.2(7) . . . . ?
C113 C114 C115 C116 1.6(8) . . . . ?
C114 C115 C116 C117 -0.4(9) . . . . ?
C115 C116 C117 C112 -0.3(8) . . . . ?
C117 C112 C113 C114 1.3(7) . . . . ?
C118 C119 C120 C121 0.4(10) . . . . ?
C119 C118 C123 C122 1.2(9) . . . . ?
C119 C120 C121 C122 -1.8(10) . . . . ?
C120 C121 C122 C123 3.0(10) . . . . ?
C121 C122 C123 C118 -2.7(10) . . . . ?
C123 C118 C119 C120 -0.1(9) . . . . ?
C124 C125 C126 C127 0.3(8) . . . . ?
C125 C124 C129 C128 -1.9(10) . . . . ?
C125 C126 C127 C128 -2.5(9) . . . . ?
C126 C127 C128 C129 2.5(10) . . . . ?
C127 C128 C129 C124 -0.3(11) . . . . ?
C129 C124 C125 C126 1.9(8) . . . . ?
C130 C131 C132 C133 2.4(10) . . . . ?
C131 C130 C135 C134 -1.2(7) . . . . ?
C131 C132 C133 C134 -1.6(10) . . . . ?
C132 C133 C134 C135 -0.6(10) . . . . ?
C133 C134 C135 C130 2.0(8) . . . . ?
C135 C130 C131 C132 -1.0(8) . . . . ?
C136 C137 C138 C139 -5.3(17) . . . . ?
C137 C136 C141 C140 1.7(13) . . . . ?
C137 C138 C139 C140 3.9(16) . . . . ?
C138 C139 C140 C141 0.2(15) . . . . ?
C139 C140 C141 C136 -3.0(16) . . . . ?
C141 C136 C137 C138 2.3(14) . . . . ?
C142 C143 C144 C145 -2.0(7) . . . . ?
C143 C142 C147 C146 1.2(7) . . . . ?
C143 C144 C145 C146 1.0(7) . . . . ?
C144 C145 C146 C147 1.0(8) . . . . ?
C145 C146 C147 C142 -2.1(8) . . . . ?
C147 C142 C143 C144 0.9(7) . . . . ?
C148 C149 C150 C151 1.2(7) . . . . ?
C149 C148 C153 C152 -0.4(7) . . . . ?
C149 C150 C151 C152 -1.7(8) . . . . ?
C150 C151 C152 C153 1.0(8) . . . . ?
C151 C152 C153 C148 0.0(8) . . . . ?
C153 C148 C149 C150 -0.2(7) . . . . ?
C154 C155 C156 C157 -0.3(7) . . . . ?
C155 C154 C159 C158 0.8(6) . . . . ?
C155 C156 C157 C158 0.8(7) . . . . ?
C156 C157 C158 C159 -0.4(7) . . . . ?
C157 C158 C159 C154 -0.4(7) . . . . ?
C159 C154 C155 C156 -0.5(6) . . . . ?
C160 C161 C162 C163 1.3(7) . . . . ?
C161 C160 C165 C164 -1.5(7) . . . . ?
C161 C162 C163 C164 -2.0(8) . . . . ?
C162 C163 C164 C165 0.9(7) . . . . ?
C163 C164 C165 C160 0.8(7) . . . . ?
C165 C160 C161 C162 0.5(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(10)
2 0(10)
3 0.10(13)
4 0.15(13)
