#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:58:16 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566977.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_1566977
loop_
_publ_author_name
'Zhang, Wei-Qiang'
'Morgan, Harry W. T.'
'McGrady, John E.'
'Sun, Zhong-Ming'
_publ_section_title
;
 Synthesis and characterisation of the ternary intermetalloid clusters
 {M@[As₈(ZnMes)₄]}³⁻ (M = Nb, Ta) from
 binary [M@As₈]³⁻ precursors.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6744
_journal_page_last               6748
_journal_paper_doi               10.1039/d2sc01748b
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety
'C36 H44 As8 Ta Zn4, 3(C18 H36 K N2 O6), C2 H8 N2'
_chemical_formula_sum            'C92 H160 As8 K3 N8 O18 Ta Zn4'
_chemical_formula_weight         2825.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-22
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-01 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.2903(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0926(2)
_cell_length_b                   32.8161(4)
_cell_length_c                   22.5199(3)
_cell_measurement_reflns_used    18594
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5840
_cell_measurement_theta_min      3.7690
_cell_volume                     12240.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  10.00   0.50    0.50    --    0.00 -82.00 -30.00   98
  2  ω      9.00  34.00   0.50    0.50    --    0.00 -82.00 120.00   50
  3  ω    -20.00   7.00   0.50    0.50    --    0.00 -57.00  90.00   54
  4  ω    -38.00   5.00   0.50    0.50    --    0.00 -82.00 120.00   86
  5  ω    -83.00 -48.00   0.50    0.50    --    0.00 -57.00  90.00   70
  6  ω    -21.00  16.00   0.50    0.50    --    0.00 -82.00-180.00   74
  7  ω     81.00 125.00   0.50    1.00    --  101.90  82.00-150.00   88
  8  ω     41.00 133.00   0.50    1.00    --  101.90 -77.00-120.00  184
  9  ω     51.00 125.00   0.50    1.00    --  101.90 -57.00-120.00  148
 10  ω    130.00 187.00   0.50    1.00    --  101.90  57.00  30.00  114
 11  ω     36.00  82.00   0.50    1.00    --  101.90 -38.00-120.00   92
 12  ω     93.00 125.00   0.50    1.00    --  101.90 -38.00-120.00   64
 13  ω     75.00 160.00   0.50    1.00    --  101.90  57.00 120.00  170
 14  ω     80.00 114.00   0.50    1.00    --  101.90  57.00  30.00   68
 15  ω    129.00 187.00   0.50    1.00    --  101.90  38.00  60.00  116
 16  ω     80.00 125.00   0.50    1.00    --  101.90  38.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0303066000
_diffrn_orient_matrix_UB_12      -0.0296019000
_diffrn_orient_matrix_UB_13      -0.0424901000
_diffrn_orient_matrix_UB_21      -0.0066046000
_diffrn_orient_matrix_UB_22      0.0341415000
_diffrn_orient_matrix_UB_23      -0.0479840000
_diffrn_orient_matrix_UB_31      0.0876935000
_diffrn_orient_matrix_UB_32      0.0127537000
_diffrn_orient_matrix_UB_33      0.0295426000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63830
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         3.792
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    6.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       strip
_exptl_crystal_F_000             5704
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         21784
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0525P)²+30.1707P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17541
_reflns_number_total             21784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01748b2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1566976--1566977.cif.'
_cod_database_code               1566977
_shelxl_version_number           2013-2
_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.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H7D-H53B
 2.58 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C12(H12A,H12B), C16(H16A,H16B), C23(H23A,H23B), C5(H5A,H5B),
 C17(H17A,H17B), C29(H29A,H29B), C15(H15A,H15B), C27(H27A,H27B), C30(H30A,H30B),
  C6(H6A,H6B), C46(H46A,H46B), C47(H47A,H47B), C11(H11A,H11B), C45(H45A,H45B),
 C36(H36A,H36B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B), C40(H40A,H40B),
  C38(H38A,H38B), C10(H10A,H10B), C35(H35A,H35B), C42(H42A,H42B), C26(H26A,
 H26B), C41(H41A,H41B), C39(H39A,H39B), C9(H9A,H9B), C48(H48A,H48B), C28(H28A,
 H28B), C34(H34A,H34B), C37(H37A,H37B), C54(H54A,H54B), C53(H53A,H53B), C4(H4A,
 H4B), C13(H13A,H13B), C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B), C8(H8A,
 H8B), C25(H25A,H25B), C92(H92A,H92B), C14(H14A,H14B), C3(H3A,H3B), C7(H7A,H7B),
  C20(H20A,H20B), C43(H43A,H43B), C1(H1A,H1B), C44(H44A,H44B), C2(H2A,H2B),
 C50(H50A,H50B), C49(H49A,H49B), C91(H91A,H91B), C19(H19A,H19B), C51(H51A,H51B),
  C52(H52A,H52B)
3.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C85(H85), C79(H79), C61(H61), C76(H76), C88(H88), C70(H70), C67(H67)
3.c X=CH2 refined with riding coordinates:
 N8(H8C,H8D), N7(H7C,H7D)
3.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C90(H90A,H90B,H90C), C63(H63A,H63B,H63C), C81(H81A,H81B,
 H81C), C84(H84A,H84B,H84C), C75(H75A,H75B,H75C), C57(H57A,H57B,H57C), C72(H72A,
 H72B,H72C), C60(H60A,H60B,H60C), C87(H87A,H87B,H87C), C78(H78A,H78B,H78C),
 C69(H69A,H69B,H69C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.017
_oxdiff_exptl_absorpt_empirical_full_min 0.525
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ta1 Ta 0.44392(2) 0.33871(2) 0.70816(2) 0.02320(7) Uani 1 1 d . . . . .
As8 As 0.50035(3) 0.31673(2) 0.61029(3) 0.02565(13) Uani 1 1 d . . . . .
As6 As 0.59569(3) 0.31464(2) 0.76783(3) 0.02637(13) Uani 1 1 d . . . . .
As5 As 0.52586(3) 0.35919(2) 0.82329(3) 0.02675(13) Uani 1 1 d . . . . .
As7 As 0.58656(3) 0.36239(2) 0.68451(3) 0.02631(13) Uani 1 1 d . . . . .
As2 As 0.29952(3) 0.36592(2) 0.72397(3) 0.02871(13) Uani 1 1 d . . . . .
As4 As 0.37811(3) 0.26694(2) 0.73086(3) 0.02740(13) Uani 1 1 d . . . . .
As1 As 0.37244(3) 0.40969(2) 0.66908(3) 0.02726(13) Uani 1 1 d . . . . .
As3 As 0.29344(3) 0.30975(2) 0.65284(3) 0.02835(13) Uani 1 1 d . . . . .
Zn2 Zn 0.50640(4) 0.26155(2) 0.69383(3) 0.02636(15) Uani 1 1 d . . . . .
Zn3 Zn 0.36874(4) 0.35401(2) 0.58523(3) 0.02796(16) Uani 1 1 d . . . . .
Zn4 Zn 0.50933(4) 0.41549(2) 0.74115(3) 0.02743(16) Uani 1 1 d . . . . .
Zn1 Zn 0.39236(4) 0.32342(2) 0.81431(3) 0.02845(16) Uani 1 1 d . . . . .
K2 K 0.52979(7) 0.73575(3) 0.73217(6) 0.0319(3) Uani 1 1 d . . . . .
K1 K 0.73791(8) 0.39017(4) 0.99185(6) 0.0379(3) Uani 1 1 d . . . . .
K3 K 0.24078(7) 0.59660(4) 0.59058(6) 0.0390(3) Uani 1 1 d . . . . .
O8 O 0.6921(2) 0.74366(12) 0.73430(18) 0.0342(9) Uani 1 1 d . . . . .
O6 O 0.7602(2) 0.35258(11) 0.89099(18) 0.0323(8) Uani 1 1 d . . . . .
O4 O 0.6047(2) 0.34818(12) 1.01895(19) 0.0389(9) Uani 1 1 d . . . . .
O11 O 0.4357(3) 0.69439(14) 0.8006(2) 0.0462(11) Uani 1 1 d . . . . .
O14 O 0.3288(2) 0.66329(11) 0.55458(18) 0.0369(9) Uani 1 1 d . . . . .
O9 O 0.4251(2) 0.80249(12) 0.6907(2) 0.0392(9) Uani 1 1 d . . . . .
O10 O 0.4688(2) 0.74990(11) 0.60612(18) 0.0342(9) Uani 1 1 d . . . . .
O16 O 0.3569(2) 0.53688(11) 0.59517(19) 0.0373(9) Uani 1 1 d . . . . .
O15 O 0.3095(3) 0.55490(11) 0.7035(2) 0.0412(10) Uani 1 1 d . . . . .
O12 O 0.5191(2) 0.64909(11) 0.73043(19) 0.0375(9) Uani 1 1 d . . . . .
O2 O 0.8627(2) 0.34520(11) 1.07388(18) 0.0364(9) Uani 1 1 d . . . . .
O7 O 0.6331(2) 0.77901(13) 0.8294(2) 0.0426(10) Uani 1 1 d . . . . .
O13 O 0.2444(3) 0.67161(12) 0.6471(2) 0.0427(10) Uani 1 1 d . . . . .
O5 O 0.7802(3) 0.43711(11) 0.8951(2) 0.0458(11) Uani 1 1 d . . . . .
O3 O 0.6022(3) 0.43437(13) 1.0049(2) 0.0489(11) Uani 1 1 d . . . . .
N4 N 0.5964(3) 0.68728(13) 0.6432(2) 0.0318(10) Uani 1 1 d . . . . .
N2 N 0.7360(3) 0.29921(13) 0.9885(2) 0.0301(10) Uani 1 1 d . . . . .
O1 O 0.8512(3) 0.43146(13) 1.0905(2) 0.0585(13) Uani 1 1 d . . . . .
O18 O 0.1385(3) 0.59453(15) 0.4690(2) 0.0580(13) Uani 1 1 d . . . . .
C73 C 0.3130(3) 0.37957(15) 0.5050(2) 0.0274(11) Uani 1 1 d . . . . .
N6 N 0.3113(3) 0.58743(15) 0.4812(2) 0.0396(12) Uani 1 1 d . . . . .
C82 C 0.5494(3) 0.47151(15) 0.7679(3) 0.0269(11) Uani 1 1 d . . . . .
O17 O 0.0762(3) 0.58920(17) 0.5762(3) 0.0657(15) Uani 1 1 d . . . . .
C89 C 0.5239(3) 0.48973(16) 0.8172(3) 0.0306(12) Uani 1 1 d . . . . .
C80 C 0.3503(3) 0.41440(16) 0.4876(3) 0.0298(12) Uani 1 1 d . . . . .
C18 C 0.7238(3) 0.28795(16) 0.9241(3) 0.0299(12) Uani 1 1 d . . . . .
H18A H 0.6682 0.2935 0.9030 0.036 Uiso 1 1 calc R U . . .
H18B H 0.7326 0.2589 0.9216 0.036 Uiso 1 1 calc R U . . .
C64 C 0.5562(3) 0.20587(14) 0.6932(2) 0.0244(10) Uani 1 1 d . . . . .
C55 C 0.3595(3) 0.31805(16) 0.8936(2) 0.0282(11) Uani 1 1 d . . . . .
C66 C 0.5520(4) 0.19856(17) 0.8042(3) 0.0351(13) Uani 1 1 d . . . . .
H66A H 0.4953 0.2039 0.7975 0.053 Uiso 1 1 calc R U . . .
H66B H 0.5817 0.2234 0.8150 0.053 Uiso 1 1 calc R U . . .
H66C H 0.5684 0.1792 0.8368 0.053 Uiso 1 1 calc R U . . .
C62 C 0.3766(3) 0.28172(17) 0.9291(3) 0.0335(12) Uani 1 1 d . . . . .
C12 C 0.6682(3) 0.28382(17) 1.0117(3) 0.0337(12) Uani 1 1 d . . . . .
H12A H 0.6843 0.2834 1.0562 0.040 Uiso 1 1 calc R U . . .
H12B H 0.6566 0.2560 0.9978 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7859(3) 0.37411(17) 0.8443(3) 0.0355(13) Uani 1 1 d . . . . .
H16A H 0.7686 0.3598 0.8056 0.043 Uiso 1 1 calc R U . . .
H16B H 0.8444 0.3760 0.8547 0.043 Uiso 1 1 calc R U . . .
N1 N 0.7471(4) 0.48408(16) 0.9989(3) 0.0588(17) Uani 1 1 d . . . . .
C65 C 0.5687(3) 0.18165(16) 0.7468(3) 0.0287(11) Uani 1 1 d . . . . .
C23 C 0.7288(3) 0.71242(18) 0.7063(3) 0.0368(13) Uani 1 1 d . . . . .
H23A H 0.7351 0.6879 0.7311 0.044 Uiso 1 1 calc R U . . .
H23B H 0.7818 0.7212 0.7032 0.044 Uiso 1 1 calc R U . . .
C74 C 0.2356(3) 0.36955(15) 0.4695(2) 0.0277(11) Uani 1 1 d . . . . .
C5 C 0.8415(4) 0.30460(17) 1.0855(3) 0.0354(13) Uani 1 1 d . . . . .
H5A H 0.7993 0.3050 1.1074 0.042 Uiso 1 1 calc R U . . .
H5B H 0.8881 0.2907 1.1107 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7788(3) 0.31022(15) 0.8912(3) 0.0318(12) Uani 1 1 d . . . . .
H17A H 0.8349 0.3057 0.9122 0.038 Uiso 1 1 calc R U . . .
H17B H 0.7701 0.3003 0.8495 0.038 Uiso 1 1 calc R U . . .
C56 C 0.3258(3) 0.35065(17) 0.9198(3) 0.0330(12) Uani 1 1 d . . . . .
C29 C 0.5145(4) 0.73483(17) 0.5651(3) 0.0367(13) Uani 1 1 d . . . . .
H29A H 0.5614 0.7520 0.5676 0.044 Uiso 1 1 calc R U . . .
H29B H 0.4816 0.7356 0.5233 0.044 Uiso 1 1 calc R U . . .
C58 C 0.3053(3) 0.34676(18) 0.9755(3) 0.0359(13) Uani 1 1 d . . . . .
H58 H 0.2823 0.3688 0.9910 0.043 Uiso 1 1 calc R U . . .
N3 N 0.4599(3) 0.78349(18) 0.8220(2) 0.0468(13) Uani 1 1 d . . . . .
C15 C 0.7502(4) 0.41547(18) 0.8388(3) 0.0405(14) Uani 1 1 d . . . . .
H15A H 0.7644 0.4300 0.8055 0.049 Uiso 1 1 calc R U . . .
H15B H 0.6919 0.4135 0.8300 0.049 Uiso 1 1 calc R U . . .
C85 C 0.6298(3) 0.53276(17) 0.7644(3) 0.0373(13) Uani 1 1 d . . . . .
H85 H 0.6646 0.5471 0.7461 0.045 Uiso 1 1 calc R U . . .
C27 C 0.3865(4) 0.80430(18) 0.6280(3) 0.0395(14) Uani 1 1 d . . . . .
H27A H 0.3681 0.8319 0.6169 0.047 Uiso 1 1 calc R U . . .
H27B H 0.3398 0.7864 0.6191 0.047 Uiso 1 1 calc R U . . .
C90 C 0.4678(4) 0.46704(17) 0.8479(3) 0.0381(14) Uani 1 1 d . . . . .
H90A H 0.4267 0.4537 0.8173 0.057 Uiso 1 1 calc R U . . .
H90B H 0.4432 0.4859 0.8704 0.057 Uiso 1 1 calc R U . . .
H90C H 0.4979 0.4471 0.8755 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5410(4) 0.69173(17) 0.5823(3) 0.0348(13) Uani 1 1 d . . . . .
H30A H 0.4935 0.6752 0.5807 0.042 Uiso 1 1 calc R U . . .
H30B H 0.5673 0.6811 0.5519 0.042 Uiso 1 1 calc R U . . .
C63 C 0.4171(4) 0.24623(17) 0.9067(3) 0.0385(13) Uani 1 1 d . . . . .
H63A H 0.3865 0.2384 0.8666 0.058 Uiso 1 1 calc R U . . .
H63B H 0.4199 0.2237 0.9343 0.058 Uiso 1 1 calc R U . . .
H63C H 0.4706 0.2539 0.9049 0.058 Uiso 1 1 calc R U . . .
C6 C 0.8124(3) 0.28223(17) 1.0259(3) 0.0342(13) Uani 1 1 d . . . . .
H6A H 0.8533 0.2838 1.0028 0.041 Uiso 1 1 calc R U . . .
H6B H 0.8045 0.2537 1.0342 0.041 Uiso 1 1 calc R U . . .
C79 C 0.3099(4) 0.43819(16) 0.4383(3) 0.0334(13) Uani 1 1 d . . . . .
H79 H 0.3359 0.4609 0.4276 0.040 Uiso 1 1 calc R U . . .
C46 C 0.4031(4) 0.52468(17) 0.6538(3) 0.0378(14) Uani 1 1 d . . . . .
H46A H 0.4417 0.5458 0.6712 0.045 Uiso 1 1 calc R U . . .
H46B H 0.4327 0.4999 0.6503 0.045 Uiso 1 1 calc R U . . .
C47 C 0.4053(4) 0.54034(18) 0.5526(3) 0.0397(14) Uani 1 1 d . . . . .
H47A H 0.4359 0.5154 0.5526 0.048 Uiso 1 1 calc R U . . .
H47B H 0.4431 0.5626 0.5644 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5920(3) 0.30875(18) 0.9916(3) 0.0364(13) Uani 1 1 d . . . . .
H11A H 0.5776 0.3113 0.9474 0.044 Uiso 1 1 calc R U . . .
H11B H 0.5481 0.2952 1.0039 0.044 Uiso 1 1 calc R U . . .
N8 N 0.1495(4) 0.40685(18) 0.5866(3) 0.0606(16) Uani 1 1 d . . . . .
H8C H 0.1434 0.4053 0.5476 0.073 Uiso 1 1 calc R U . . .
H8D H 0.1570 0.3851 0.6085 0.073 Uiso 1 1 calc R U . . .
C71 C 0.5765(3) 0.18856(16) 0.6423(3) 0.0297(12) Uani 1 1 d . . . . .
C61 C 0.3554(4) 0.27838(17) 0.9844(3) 0.0360(13) Uani 1 1 d . . . . .
H61 H 0.3660 0.2541 1.0063 0.043 Uiso 1 1 calc R U . . .
N5 N 0.1696(4) 0.60718(17) 0.7013(3) 0.0546(15) Uani 1 1 d . . . . .
C45 C 0.3476(4) 0.51745(17) 0.6940(3) 0.0393(14) Uani 1 1 d . . . . .
H45A H 0.3070 0.4976 0.6752 0.047 Uiso 1 1 calc R U . . .
H45B H 0.3776 0.5066 0.7331 0.047 Uiso 1 1 calc R U . . .
C59 C 0.3186(4) 0.31039(18) 1.0086(3) 0.0376(14) Uani 1 1 d . . . . .
C81 C 0.4331(3) 0.42679(18) 0.5234(3) 0.0377(14) Uani 1 1 d . . . . .
H81A H 0.4305 0.4360 0.5633 0.057 Uiso 1 1 calc R U . . .
H81B H 0.4528 0.4484 0.5022 0.057 Uiso 1 1 calc R U . . .
H81C H 0.4689 0.4039 0.5275 0.057 Uiso 1 1 calc R U . . .
C76 C 0.1965(4) 0.39426(17) 0.4208(3) 0.0349(13) Uani 1 1 d . . . . .
H76 H 0.1450 0.3872 0.3985 0.042 Uiso 1 1 calc R U . . .
C83 C 0.6009(3) 0.49463(16) 0.7412(3) 0.0306(12) Uani 1 1 d . . . . .
C77 C 0.2323(3) 0.42916(16) 0.4047(3) 0.0332(12) Uani 1 1 d . . . . .
C36 C 0.6037(4) 0.64383(16) 0.6610(3) 0.0387(14) Uani 1 1 d . . . . .
H36A H 0.6503 0.6405 0.6954 0.046 Uiso 1 1 calc R U . . .
H36B H 0.6132 0.6280 0.6271 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7084(4) 0.7907(2) 0.8170(3) 0.0455(15) Uani 1 1 d . . . . .
H21A H 0.7454 0.8001 0.8544 0.055 Uiso 1 1 calc R U . . .
H21B H 0.6997 0.8127 0.7874 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7436(3) 0.7548(2) 0.7922(3) 0.0400(14) Uani 1 1 d . . . . .
H22A H 0.7969 0.7615 0.7873 0.048 Uiso 1 1 calc R U . . .
H22B H 0.7487 0.7321 0.8205 0.048 Uiso 1 1 calc R U . . .
C88 C 0.5530(3) 0.52804(16) 0.8389(3) 0.0337(12) Uani 1 1 d . . . . .
H88 H 0.5354 0.5395 0.8711 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6761(4) 0.70367(18) 0.6434(3) 0.0389(14) Uani 1 1 d . . . . .
H24A H 0.6691 0.7287 0.6197 0.047 Uiso 1 1 calc R U . . .
H24B H 0.7038 0.6844 0.6231 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2904(4) 0.70010(17) 0.5664(3) 0.0395(14) Uani 1 1 d . . . . .
H40A H 0.2348 0.7004 0.5426 0.047 Uiso 1 1 calc R U . . .
H40B H 0.3178 0.7234 0.5542 0.047 Uiso 1 1 calc R U . . .
C84 C 0.6258(4) 0.47831(17) 0.6861(3) 0.0375(14) Uani 1 1 d . . . . .
H84A H 0.6588 0.4981 0.6723 0.056 Uiso 1 1 calc R U . . .
H84B H 0.5786 0.4728 0.6538 0.056 Uiso 1 1 calc R U . . .
H84C H 0.6560 0.4536 0.6970 0.056 Uiso 1 1 calc R U . . .
C38 C 0.2314(4) 0.6762(2) 0.7069(3) 0.0500(17) Uani 1 1 d . . . . .
H38A H 0.2220 0.7046 0.7146 0.060 Uiso 1 1 calc R U . . .
H38B H 0.2787 0.6671 0.7375 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5316(4) 0.3713(2) 1.0024(3) 0.0472(16) Uani 1 1 d . . . . .
H10A H 0.4894 0.3576 1.0169 0.057 Uiso 1 1 calc R U . . .
H10B H 0.5140 0.3738 0.9582 0.057 Uiso 1 1 calc R U . . .
C75 C 0.1924(4) 0.33224(17) 0.4833(3) 0.0384(13) Uani 1 1 d . . . . .
H75A H 0.1356 0.3350 0.4655 0.058 Uiso 1 1 calc R U . . .
H75B H 0.2018 0.3291 0.5269 0.058 Uiso 1 1 calc R U . . .
H75C H 0.2124 0.3087 0.4665 0.058 Uiso 1 1 calc R U . . .
C57 C 0.3127(4) 0.39125(17) 0.8875(3) 0.0432(15) Uani 1 1 d . . . . .
H57A H 0.2861 0.4094 0.9095 0.065 Uiso 1 1 calc R U . . .
H57B H 0.2798 0.3876 0.8466 0.065 Uiso 1 1 calc R U . . .
H57C H 0.3638 0.4026 0.8857 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5304(4) 0.62738(16) 0.6784(3) 0.0385(14) Uani 1 1 d . . . . .
H35A H 0.4832 0.6306 0.6444 0.046 Uiso 1 1 calc R U . . .
H35B H 0.5375 0.5986 0.6879 0.046 Uiso 1 1 calc R U . . .
N7 N 0.1970(4) 0.4797(2) 0.5380(3) 0.081(2) Uani 1 1 d . . . . .
H7C H 0.2359 0.4625 0.5489 0.098 Uiso 1 1 calc R U . . .
H7D H 0.1973 0.4970 0.5093 0.098 Uiso 1 1 calc DR U . . .
C42 C 0.3679(4) 0.62091(18) 0.4810(3) 0.0398(14) Uani 1 1 d . . . . .
H42A H 0.3810 0.6217 0.4415 0.048 Uiso 1 1 calc R U . . .
H42B H 0.4174 0.6157 0.5119 0.048 Uiso 1 1 calc R U . . .
C26 C 0.3708(4) 0.8135(2) 0.7282(3) 0.0469(16) Uani 1 1 d . . . . .
H26A H 0.3317 0.7920 0.7271 0.056 Uiso 1 1 calc R U . . .
H26B H 0.3419 0.8383 0.7125 0.056 Uiso 1 1 calc R U . . .
C70 C 0.6060(3) 0.14860(18) 0.6441(3) 0.0379(14) Uani 1 1 d . . . . .
H70 H 0.6189 0.1379 0.6094 0.045 Uiso 1 1 calc R U . . .
C67 C 0.5977(3) 0.14216(17) 0.7467(3) 0.0343(13) Uani 1 1 d . . . . .
H67 H 0.6048 0.1267 0.7822 0.041 Uiso 1 1 calc R U . . .
C86 C 0.6074(3) 0.54967(16) 0.8144(3) 0.0356(13) Uani 1 1 d . . . . .
C41 C 0.3351(4) 0.66167(18) 0.4931(3) 0.0406(14) Uani 1 1 d . . . . .
H41A H 0.3708 0.6831 0.4859 0.049 Uiso 1 1 calc R U . . .
H41B H 0.2824 0.6659 0.4655 0.049 Uiso 1 1 calc R U . . .
C39 C 0.2928(4) 0.70320(18) 0.6326(3) 0.0438(15) Uani 1 1 d . . . . .
H39A H 0.3479 0.7005 0.6569 0.053 Uiso 1 1 calc R U . . .
H39B H 0.2723 0.7295 0.6413 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5473(5) 0.4128(2) 1.0312(3) 0.059(2) Uani 1 1 d . . . . .
H9A H 0.4970 0.4278 1.0247 0.071 Uiso 1 1 calc R U . . .
H9B H 0.5697 0.4100 1.0750 0.071 Uiso 1 1 calc R U . . .
C48 C 0.3524(4) 0.54797(18) 0.4889(3) 0.0406(14) Uani 1 1 d . . . . .
H48A H 0.3856 0.5461 0.4597 0.049 Uiso 1 1 calc R U . . .
H48B H 0.3121 0.5266 0.4791 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4449(4) 0.79136(17) 0.5918(3) 0.0413(15) Uani 1 1 d . . . . .
H28A H 0.4199 0.7939 0.5483 0.050 Uiso 1 1 calc R U . . .
H28B H 0.4920 0.8089 0.6015 0.050 Uiso 1 1 calc R U . . .
C68 C 0.6165(4) 0.12483(17) 0.6959(3) 0.0385(14) Uani 1 1 d . . . . .
C34 C 0.4564(4) 0.63153(19) 0.7528(3) 0.0472(16) Uani 1 1 d . . . . .
H34A H 0.4663 0.6026 0.7601 0.057 Uiso 1 1 calc R U . . .
H34B H 0.4051 0.6348 0.7230 0.057 Uiso 1 1 calc R U . . .
C37 C 0.1597(4) 0.6512(2) 0.7109(4) 0.0552(19) Uani 1 1 d . . . . .
H37A H 0.1493 0.6552 0.7510 0.066 Uiso 1 1 calc R U . . .
H37B H 0.1129 0.6610 0.6805 0.066 Uiso 1 1 calc R U . . .
C54 C 0.2488(4) 0.5881(2) 0.4234(3) 0.0507(17) Uani 1 1 d . . . . .
H54A H 0.2438 0.6160 0.4088 0.061 Uiso 1 1 calc R U . . .
H54B H 0.2687 0.5722 0.3939 0.061 Uiso 1 1 calc R U . . .
C53 C 0.1678(5) 0.5735(2) 0.4220(3) 0.069(2) Uani 1 1 d . . . . .
H53A H 0.1320 0.5787 0.3820 0.083 Uiso 1 1 calc R U . . .
H53B H 0.1689 0.5443 0.4293 0.083 Uiso 1 1 calc DR U . . .
C4 C 0.8942(4) 0.36585(19) 1.1304(3) 0.0457(15) Uani 1 1 d . . . . .
H4A H 0.9396 0.3508 1.1549 0.055 Uiso 1 1 calc R U . . .
H4B H 0.8530 0.3676 1.1532 0.055 Uiso 1 1 calc R U . . .
C72 C 0.5657(4) 0.21159(17) 0.5828(3) 0.0390(14) Uani 1 1 d . . . . .
H72A H 0.5867 0.1956 0.5545 0.059 Uiso 1 1 calc R U . . .
H72B H 0.5943 0.2370 0.5903 0.059 Uiso 1 1 calc R U . . .
H72C H 0.5094 0.2167 0.5658 0.059 Uiso 1 1 calc R U . . .
C60 C 0.2960(4) 0.3058(2) 1.0688(3) 0.0505(17) Uani 1 1 d . . . . .
H60A H 0.2778 0.3315 1.0806 0.076 Uiso 1 1 calc R U . . .
H60B H 0.3422 0.2969 1.0997 0.076 Uiso 1 1 calc R U . . .
H60C H 0.2535 0.2860 1.0646 0.076 Uiso 1 1 calc R U . . .
C13 C 0.7802(5) 0.49923(19) 0.9493(4) 0.059(2) Uani 1 1 d . . . . .
H13A H 0.8385 0.4966 0.9614 0.071 Uiso 1 1 calc R U . . .
H13B H 0.7676 0.5280 0.9435 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4538(4) 0.6524(2) 0.8113(3) 0.0557(19) Uani 1 1 d . . . . .
H33A H 0.4129 0.6397 0.8284 0.067 Uiso 1 1 calc R U . . .
H33B H 0.5055 0.6494 0.8407 0.067 Uiso 1 1 calc R U . . .
C32 C 0.4300(4) 0.7141(2) 0.8561(3) 0.0577(19) Uani 1 1 d . . . . .
H32A H 0.4823 0.7140 0.8853 0.069 Uiso 1 1 calc R U . . .
H32B H 0.3921 0.6996 0.8741 0.069 Uiso 1 1 calc R U . . .
C31 C 0.4019(4) 0.7572(2) 0.8419(3) 0.057(2) Uani 1 1 d . . . . .
H31A H 0.3520 0.7568 0.8100 0.068 Uiso 1 1 calc R U . . .
H31B H 0.3901 0.7690 0.8782 0.068 Uiso 1 1 calc R U . . .
C87 C 0.6423(4) 0.58991(17) 0.8420(3) 0.0461(16) Uani 1 1 d . . . . .
H87A H 0.6999 0.5877 0.8555 0.069 Uiso 1 1 calc R U . . .
H87B H 0.6205 0.5964 0.8763 0.069 Uiso 1 1 calc R U . . .
H87C H 0.6284 0.6110 0.8117 0.069 Uiso 1 1 calc R U . . .
C78 C 0.1869(4) 0.45724(18) 0.3547(3) 0.0458(15) Uani 1 1 d . . . . .
H78A H 0.1789 0.4831 0.3721 0.069 Uiso 1 1 calc R U . . .
H78B H 0.1355 0.4454 0.3355 0.069 Uiso 1 1 calc R U . . .
H78C H 0.2176 0.4610 0.3247 0.069 Uiso 1 1 calc R U . . .
C8 C 0.6173(5) 0.4749(2) 1.0290(3) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.6476 0.4736 1.0715 0.078 Uiso 1 1 calc R U . . .
H8B H 0.5665 0.4885 1.0274 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4193(4) 0.8201(2) 0.7927(3) 0.0530(18) Uani 1 1 d . . . . .
H25A H 0.4596 0.8409 0.7926 0.064 Uiso 1 1 calc R U . . .
H25B H 0.3838 0.8303 0.8169 0.064 Uiso 1 1 calc R U . . .
C92 C 0.1470(4) 0.4463(2) 0.6155(4) 0.060(2) Uani 1 1 d . . . . .
H92A H 0.1976 0.4511 0.6456 0.072 Uiso 1 1 calc R U . . .
H92B H 0.1038 0.4467 0.6365 0.072 Uiso 1 1 calc R U . . .
C14 C 0.7493(5) 0.47767(19) 0.8894(4) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.6907 0.4771 0.8789 0.070 Uiso 1 1 calc R U . . .
H14B H 0.7667 0.4919 0.8571 0.070 Uiso 1 1 calc R U . . .
C69 C 0.6446(5) 0.08119(19) 0.6956(4) 0.0545(18) Uani 1 1 d . . . . .
H69A H 0.6507 0.0744 0.6556 0.082 Uiso 1 1 calc R U . . .
H69B H 0.6055 0.0634 0.7061 0.082 Uiso 1 1 calc R U . . .
H69C H 0.6955 0.0781 0.7250 0.082 Uiso 1 1 calc R U . . .
C3 C 0.9208(4) 0.40788(19) 1.1179(4) 0.0559(19) Uani 1 1 d . . . . .
H3A H 0.9500 0.4205 1.1559 0.067 Uiso 1 1 calc R U . . .
H3B H 0.9565 0.4064 1.0905 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6636(5) 0.4981(2) 0.9927(4) 0.060(2) Uani 1 1 d . . . . .
H7A H 0.6350 0.4967 0.9498 0.072 Uiso 1 1 calc R U . . .
H7B H 0.6650 0.5265 1.0050 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5996(4) 0.8107(2) 0.8584(4) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.5856 0.8338 0.8308 0.072 Uiso 1 1 calc R U . . .
H20B H 0.6387 0.8198 0.8949 0.072 Uiso 1 1 calc R U . . .
C43 C 0.2223(5) 0.5889(2) 0.7553(4) 0.062(2) Uani 1 1 d . . . . .
H43A H 0.1918 0.5848 0.7859 0.074 Uiso 1 1 calc R U . . .
H43B H 0.2658 0.6077 0.7722 0.074 Uiso 1 1 calc R U . . .
C1 C 0.7973(5) 0.4970(2) 1.0595(4) 0.073(3) Uani 1 1 d . . . . .
H1A H 0.7658 0.4945 1.0897 0.087 Uiso 1 1 calc R U . . .
H1B H 0.8116 0.5254 1.0574 0.087 Uiso 1 1 calc R U . . .
C44 C 0.2582(5) 0.5486(2) 0.7433(4) 0.062(2) Uani 1 1 d . . . . .
H44A H 0.2887 0.5370 0.7816 0.074 Uiso 1 1 calc R U . . .
H44B H 0.2154 0.5297 0.7248 0.074 Uiso 1 1 calc R U . . .
C2 C 0.8733(5) 0.4722(2) 1.0800(4) 0.071(3) Uani 1 1 d . . . . .
H2A H 0.9034 0.4725 1.0486 0.086 Uiso 1 1 calc R U . . .
H2B H 0.9072 0.4836 1.1173 0.086 Uiso 1 1 calc R U . . .
C50 C 0.0361(5) 0.5977(3) 0.6234(5) 0.077(3) Uani 1 1 d . . . . .
H50A H -0.0135 0.5820 0.6164 0.093 Uiso 1 1 calc R U . . .
H50B H 0.0224 0.6264 0.6228 0.093 Uiso 1 1 calc R U . . .
C49 C 0.0902(5) 0.5866(3) 0.6849(5) 0.072(3) Uani 1 1 d . . . . .
H49A H 0.0620 0.5929 0.7162 0.087 Uiso 1 1 calc R U . . .
H49B H 0.0993 0.5574 0.6858 0.087 Uiso 1 1 calc R U . . .
C91 C 0.1331(5) 0.4796(2) 0.5669(4) 0.069(2) Uani 1 1 d . . . . .
H91A H 0.0826 0.4747 0.5368 0.083 Uiso 1 1 calc R U . . .
H91B H 0.1297 0.5059 0.5857 0.083 Uiso 1 1 calc R U . . .
C19 C 0.5258(4) 0.7949(3) 0.8750(3) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.5406 0.7712 0.9012 0.074 Uiso 1 1 calc R U . . .
H19B H 0.5061 0.8155 0.8985 0.074 Uiso 1 1 calc R U . . .
C51 C 0.0295(5) 0.6030(3) 0.5184(4) 0.081(3) Uani 1 1 d . . . . .
H51A H 0.0351 0.6323 0.5152 0.097 Uiso 1 1 calc R U . . .
H51B H -0.0271 0.5969 0.5144 0.097 Uiso 1 1 calc R U . . .
C52 C 0.0586(5) 0.5820(3) 0.4686(4) 0.080(3) Uani 1 1 d . . . . .
H52A H 0.0577 0.5528 0.4745 0.095 Uiso 1 1 calc R U . . .
H52B H 0.0227 0.5884 0.4292 0.095 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
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'
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
As8 Ta1 As6 80.654(18) . . ?
As8 Ta1 As7 53.431(17) . . ?
As8 Ta1 As2 135.02(2) . . ?
As8 Ta1 As4 99.756(18) . . ?
As8 Ta1 As3 91.176(19) . . ?
As8 Ta1 Zn2 56.164(18) . . ?
As8 Ta1 Zn3 53.964(19) . . ?
As8 Ta1 Zn4 104.940(19) . . ?
As8 Ta1 Zn1 154.07(2) . . ?
As6 Ta1 As7 52.605(17) . . ?
As6 Ta1 As2 144.22(2) . . ?
As6 Ta1 As3 142.798(19) . . ?
As6 Ta1 Zn2 56.700(19) . . ?
As6 Ta1 Zn3 133.55(2) . . ?
As6 Ta1 Zn4 81.96(2) . . ?
As6 Ta1 Zn1 89.37(2) . . ?
As5 Ta1 As8 129.791(19) . . ?
As5 Ta1 As6 52.866(17) . . ?
As5 Ta1 As7 80.836(18) . . ?
As5 Ta1 As2 93.695(19) . . ?
As5 Ta1 As4 100.102(19) . . ?
As5 Ta1 As3 136.667(19) . . ?
As5 Ta1 Zn2 102.30(2) . . ?
As5 Ta1 Zn3 154.94(2) . . ?
As5 Ta1 Zn4 56.023(19) . . ?
As5 Ta1 Zn1 54.738(19) . . ?
As7 Ta1 As3 142.50(2) . . ?
As7 Ta1 Zn2 81.410(19) . . ?
As7 Ta1 Zn3 88.29(2) . . ?
As7 Ta1 Zn4 58.377(18) . . ?
As7 Ta1 Zn1 134.72(2) . . ?
As2 Ta1 As7 144.211(19) . . ?
As2 Ta1 As3 52.728(18) . . ?
As2 Ta1 Zn2 133.97(2) . . ?
As2 Ta1 Zn3 82.01(2) . . ?
As2 Ta1 Zn4 89.177(19) . . ?
As2 Ta1 Zn1 57.31(2) . . ?
As4 Ta1 As6 92.518(18) . . ?
As4 Ta1 As7 135.631(19) . . ?
As4 Ta1 As2 80.152(18) . . ?
As4 Ta1 As3 52.940(18) . . ?
As4 Ta1 Zn2 54.809(18) . . ?
As4 Ta1 Zn3 103.42(2) . . ?
As4 Ta1 Zn4 153.38(2) . . ?
As4 Ta1 Zn1 56.558(19) . . ?
As1 Ta1 As8 100.913(19) . . ?
As1 Ta1 As6 135.696(19) . . ?
As1 Ta1 As5 100.658(19) . . ?
As1 Ta1 As7 92.599(18) . . ?
As1 Ta1 As2 53.418(17) . . ?
As1 Ta1 As4 129.848(19) . . ?
As1 Ta1 As3 81.433(19) . . ?
As1 Ta1 Zn2 154.98(2) . . ?
As1 Ta1 Zn3 57.108(19) . . ?
As1 Ta1 Zn4 54.57(2) . . ?
As1 Ta1 Zn1 102.89(2) . . ?
As3 Ta1 Zn2 88.61(2) . . ?
As3 Ta1 Zn3 57.370(19) . . ?
As3 Ta1 Zn4 134.96(2) . . ?
As3 Ta1 Zn1 82.38(2) . . ?
Zn3 Ta1 Zn2 98.26(2) . . ?
Zn4 Ta1 Zn2 135.31(2) . . ?
Zn4 Ta1 Zn3 99.09(2) . . ?
Zn4 Ta1 Zn1 97.19(2) . . ?
Zn1 Ta1 Zn2 98.42(2) . . ?
Zn1 Ta1 Zn3 135.71(2) . . ?
As7 As8 Ta1 63.725(19) . . ?
As7 As8 Zn2 91.29(3) . . ?
As7 As8 Zn3 102.19(3) . . ?
Zn2 As8 Ta1 63.58(2) . . ?
Zn3 As8 Ta1 64.70(2) . . ?
Zn3 As8 Zn2 112.20(3) . . ?
As5 As6 Ta1 63.20(2) . . ?
As5 As6 Zn2 116.43(3) . . ?
As7 As6 Ta1 63.828(19) . . ?
As7 As6 As5 93.63(3) . . ?
As7 As6 Zn2 91.23(3) . . ?
Zn2 As6 Ta1 63.00(2) . . ?
As6 As5 Ta1 63.94(2) . . ?
As6 As5 Zn4 92.47(3) . . ?
As6 As5 Zn1 103.21(3) . . ?
Zn4 As5 Ta1 63.41(2) . . ?
Zn1 As5 Ta1 64.24(2) . . ?
Zn1 As5 Zn4 109.76(3) . . ?
As8 As7 Ta1 62.844(18) . . ?
As8 As7 Zn4 115.91(3) . . ?
As6 As7 Ta1 63.567(19) . . ?
As6 As7 As8 92.63(3) . . ?
As6 As7 Zn4 89.84(3) . . ?
Zn4 As7 Ta1 61.717(19) . . ?
As1 As2 Ta1 62.167(18) . . ?
As1 As2 Zn1 114.64(3) . . ?
As3 As2 Ta1 63.790(19) . . ?
As3 As2 As1 93.27(3) . . ?
As3 As2 Zn1 91.55(3) . . ?
Zn1 As2 Ta1 62.49(2) . . ?
As3 As4 Ta1 64.039(19) . . ?
As3 As4 Zn2 102.21(3) . . ?
As3 As4 Zn1 92.48(3) . . ?
Zn2 As4 Ta1 64.299(19) . . ?
Zn2 As4 Zn1 110.60(3) . . ?
Zn1 As4 Ta1 63.219(19) . . ?
As2 As1 Ta1 64.416(19) . . ?
As2 As1 Zn3 91.74(3) . . ?
As2 As1 Zn4 103.29(3) . . ?
Zn3 As1 Ta1 63.73(2) . . ?
Zn4 As1 Ta1 64.87(2) . . ?
Zn4 As1 Zn3 111.90(3) . . ?
As2 As3 Ta1 63.48(2) . . ?
As2 As3 As4 92.35(3) . . ?
As2 As3 Zn3 90.87(3) . . ?
As4 As3 Ta1 63.021(19) . . ?
As4 As3 Zn3 116.39(3) . . ?
Zn3 As3 Ta1 62.41(2) . . ?
As8 Zn2 Ta1 60.258(19) . . ?
As8 Zn2 As6 84.83(3) . . ?
As6 Zn2 Ta1 60.300(19) . . ?
As4 Zn2 Ta1 60.891(19) . . ?
As4 Zn2 As8 107.86(3) . . ?
As4 Zn2 As6 99.17(3) . . ?
C64 Zn2 Ta1 173.92(15) . . ?
C64 Zn2 As8 124.64(15) . . ?
C64 Zn2 As6 115.17(15) . . ?
C64 Zn2 As4 117.78(14) . . ?
As8 Zn3 Ta1 61.33(2) . . ?
As8 Zn3 As1 108.58(3) . . ?
As8 Zn3 As3 98.01(3) . . ?
As1 Zn3 Ta1 59.16(2) . . ?
As1 Zn3 As3 84.09(3) . . ?
As3 Zn3 Ta1 60.22(2) . . ?
C73 Zn3 Ta1 165.27(15) . . ?
C73 Zn3 As8 127.49(14) . . ?
C73 Zn3 As1 106.24(15) . . ?
C73 Zn3 As3 123.74(15) . . ?
As5 Zn4 Ta1 60.572(19) . . ?
As5 Zn4 As7 84.05(3) . . ?
As7 Zn4 Ta1 59.906(18) . . ?
As1 Zn4 Ta1 60.56(2) . . ?
As1 Zn4 As5 109.25(3) . . ?
As1 Zn4 As7 97.63(3) . . ?
C82 Zn4 Ta1 175.61(15) . . ?
C82 Zn4 As5 118.22(16) . . ?
C82 Zn4 As7 124.47(15) . . ?
C82 Zn4 As1 117.42(15) . . ?
As5 Zn1 Ta1 61.02(2) . . ?
As5 Zn1 As2 100.06(3) . . ?
As5 Zn1 As4 108.02(3) . . ?
As2 Zn1 Ta1 60.194(19) . . ?
As4 Zn1 Ta1 60.223(19) . . ?
As4 Zn1 As2 83.62(3) . . ?
C55 Zn1 Ta1 174.20(15) . . ?
C55 Zn1 As5 114.49(15) . . ?
C55 Zn1 As2 118.92(16) . . ?
C55 Zn1 As4 125.57(15) . . ?
O8 K2 O11 137.28(13) . . ?
O8 K2 O9 118.72(12) . . ?
O8 K2 O10 97.02(12) . . ?
O8 K2 O12 98.87(11) . . ?
O8 K2 O7 60.65(11) . . ?
O8 K2 N4 61.18(12) . . ?
O8 K2 N3 119.84(14) . . ?
O11 K2 O9 98.74(12) . . ?
O11 K2 O12 59.08(12) . . ?
O11 K2 N4 118.04(13) . . ?
O11 K2 N3 60.91(15) . . ?
O9 K2 O12 137.13(13) . . ?
O9 K2 N4 120.22(13) . . ?
O9 K2 N3 59.95(14) . . ?
O10 K2 O11 120.64(13) . . ?
O10 K2 O9 59.58(11) . . ?
O10 K2 O12 98.31(12) . . ?
O10 K2 O7 134.69(12) . . ?
O10 K2 N4 61.28(12) . . ?
O10 K2 N3 118.69(13) . . ?
O12 K2 N4 59.63(11) . . ?
O12 K2 N3 119.40(14) . . ?
O7 K2 O11 98.56(13) . . ?
O7 K2 O9 95.14(12) . . ?
O7 K2 O12 122.46(13) . . ?
O7 K2 N4 121.09(13) . . ?
O7 K2 N3 59.83(13) . . ?
N4 K2 N3 178.86(14) . . ?
O6 K1 O4 104.21(12) . . ?
O6 K1 O2 94.03(11) . . ?
O6 K1 O5 59.79(11) . . ?
O6 K1 O3 128.02(13) . . ?
O6 K1 N2 61.56(12) . . ?
O6 K1 O1 130.85(14) . . ?
O6 K1 N1 119.00(16) . . ?
O4 K1 O2 96.89(12) . . ?
O4 K1 O5 140.97(13) . . ?
O4 K1 N2 61.21(11) . . ?
O4 K1 O1 118.64(15) . . ?
O4 K1 N1 120.26(15) . . ?
O2 K1 O5 118.30(12) . . ?
O2 K1 N2 60.18(12) . . ?
O2 K1 O1 59.72(12) . . ?
O2 K1 N1 117.44(14) . . ?
O5 K1 N2 121.01(12) . . ?
O5 K1 N1 59.33(16) . . ?
O3 K1 O4 60.28(13) . . ?
O3 K1 O2 134.52(13) . . ?
O3 K1 O5 99.74(13) . . ?
O3 K1 N2 120.94(14) . . ?
O3 K1 O1 95.24(14) . . ?
O3 K1 N1 60.83(16) . . ?
N2 K1 N1 177.58(15) . . ?
O1 K1 O5 94.83(14) . . ?
O1 K1 N2 119.20(13) . . ?
O1 K1 N1 58.53(14) . . ?
O14 K3 N6 60.27(12) . . ?
O14 K3 N5 118.96(14) . . ?
O16 K3 O14 97.39(11) . . ?
O16 K3 O15 59.82(11) . . ?
O16 K3 O18 106.35(14) . . ?
O16 K3 N6 62.14(13) . . ?
O16 K3 N5 118.42(14) . . ?
O15 K3 O14 118.88(13) . . ?
O15 K3 N6 121.16(13) . . ?
O15 K3 N5 59.29(13) . . ?
O13 K3 O14 59.98(11) . . ?
O13 K3 O16 132.65(14) . . ?
O13 K3 O15 93.37(13) . . ?
O13 K3 O18 113.61(14) . . ?
O13 K3 N6 119.83(13) . . ?
O13 K3 N5 59.38(14) . . ?
O18 K3 O14 89.25(14) . . ?
O18 K3 O15 148.82(14) . . ?
O18 K3 N6 59.26(14) . . ?
O18 K3 N5 120.77(16) . . ?
N6 K3 N5 179.20(15) . . ?
O17 K3 O14 128.37(15) . . ?
O17 K3 O16 129.88(15) . . ?
O17 K3 O15 104.15(16) . . ?
O17 K3 O13 92.22(15) . . ?
O17 K3 O18 61.42(16) . . ?
O17 K3 N6 119.78(16) . . ?
O17 K3 N5 60.40(17) . . ?
C23 O8 K2 118.1(3) . . ?
C23 O8 C22 110.4(4) . . ?
C22 O8 K2 115.3(3) . . ?
C16 O6 K1 122.0(3) . . ?
C16 O6 C17 112.1(4) . . ?
C17 O6 K1 121.5(3) . . ?
C11 O4 K1 112.9(3) . . ?
C11 O4 C10 109.8(5) . . ?
C10 O4 K1 112.4(4) . . ?
C33 O11 K2 115.4(3) . . ?
C33 O11 C32 110.4(5) . . ?
C32 O11 K2 115.4(4) . . ?
C40 O14 K3 107.1(3) . . ?
C41 O14 K3 114.7(3) . . ?
C41 O14 C40 111.3(4) . . ?
C27 O9 K2 117.7(3) . . ?
C27 O9 C26 111.5(4) . . ?
C26 O9 K2 116.5(4) . . ?
C29 O10 K2 117.8(3) . . ?
C28 O10 K2 113.4(3) . . ?
C28 O10 C29 110.6(4) . . ?
C46 O16 K3 117.6(3) . . ?
C47 O16 K3 116.7(3) . . ?
C47 O16 C46 111.7(4) . . ?
C45 O15 K3 112.3(3) . . ?
C44 O15 K3 116.6(4) . . ?
C44 O15 C45 110.2(4) . . ?
C35 O12 K2 119.3(3) . . ?
C34 O12 K2 117.0(3) . . ?
C34 O12 C35 111.0(5) . . ?
C5 O2 K1 114.7(3) . . ?
C5 O2 C4 109.8(5) . . ?
C4 O2 K1 112.8(3) . . ?
C21 O7 K2 113.6(3) . . ?
C20 O7 K2 118.5(4) . . ?
C20 O7 C21 112.1(5) . . ?
C38 O13 K3 122.5(4) . . ?
C39 O13 K3 119.6(3) . . ?
C39 O13 C38 112.2(5) . . ?
C15 O5 K1 107.5(3) . . ?
C14 O5 K1 114.1(4) . . ?
C14 O5 C15 109.8(5) . . ?
C9 O3 K1 115.7(3) . . ?
C9 O3 C8 112.4(5) . . ?
C8 O3 K1 116.2(4) . . ?
C30 N4 K2 108.0(3) . . ?
C30 N4 C36 110.0(5) . . ?
C36 N4 K2 110.6(3) . . ?
C24 N4 K2 108.1(3) . . ?
C24 N4 C30 110.5(4) . . ?
C24 N4 C36 109.7(4) . . ?
C18 N2 K1 106.0(3) . . ?
C18 N2 C12 109.5(4) . . ?
C18 N2 C6 111.0(4) . . ?
C12 N2 K1 109.8(3) . . ?
C12 N2 C6 109.3(4) . . ?
C6 N2 K1 111.1(3) . . ?
C3 O1 K1 114.0(4) . . ?
C2 O1 K1 117.7(4) . . ?
C2 O1 C3 110.7(5) . . ?
C53 O18 K3 118.0(4) . . ?
C52 O18 K3 111.8(5) . . ?
C52 O18 C53 111.1(6) . . ?
C80 C73 Zn3 116.2(4) . . ?
C74 C73 Zn3 125.8(4) . . ?
C74 C73 C80 117.3(5) . . ?
C42 N6 K3 109.0(3) . . ?
C42 N6 C54 108.9(5) . . ?
C48 N6 K3 105.6(3) . . ?
C48 N6 C42 111.5(5) . . ?
C48 N6 C54 109.9(5) . . ?
C54 N6 K3 111.9(4) . . ?
C89 C82 Zn4 118.2(4) . . ?
C83 C82 Zn4 124.8(4) . . ?
C83 C82 C89 117.0(5) . . ?
C50 O17 K3 123.9(5) . . ?
C51 O17 K3 113.9(5) . . ?
C51 O17 C50 110.8(6) . . ?
C82 C89 C90 120.2(5) . . ?
C88 C89 C82 120.0(5) . . ?
C88 C89 C90 119.8(5) . . ?
C73 C80 C81 120.1(5) . . ?
C79 C80 C73 120.4(5) . . ?
C79 C80 C81 119.4(5) . . ?
N2 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
N2 C18 C17 114.1(4) . . ?
H18A C18 H18B 107.6 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C65 C64 Zn2 118.5(4) . . ?
C71 C64 Zn2 124.4(4) . . ?
C71 C64 C65 117.1(5) . . ?
C62 C55 Zn1 120.6(4) . . ?
C56 C55 Zn1 122.5(4) . . ?
C56 C55 C62 116.7(5) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
C55 C62 C63 120.5(5) . . ?
C61 C62 C55 120.5(5) . . ?
C61 C62 C63 119.0(5) . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
N2 C12 C11 113.8(5) . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
O6 C16 H16A 110.0 . . ?
O6 C16 H16B 110.0 . . ?
O6 C16 C15 108.7(5) . . ?
H16A C16 H16B 108.3 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
C13 N1 K1 109.0(4) . . ?
C13 N1 C7 111.8(6) . . ?
C13 N1 C1 111.2(7) . . ?
C7 N1 K1 105.7(4) . . ?
C7 N1 C1 109.0(6) . . ?
C1 N1 K1 110.0(4) . . ?
C64 C65 C66 120.4(5) . . ?
C67 C65 C64 120.1(5) . . ?
C67 C65 C66 119.4(5) . . ?
O8 C23 H23A 109.9 . . ?
O8 C23 H23B 109.9 . . ?
O8 C23 C24 109.1(4) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C73 C74 C75 121.0(5) . . ?
C76 C74 C73 120.8(5) . . ?
C76 C74 C75 118.2(5) . . ?
O2 C5 H5A 109.7 . . ?
O2 C5 H5B 109.7 . . ?
O2 C5 C6 109.7(5) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
O6 C17 C18 107.8(4) . . ?
O6 C17 H17A 110.1 . . ?
O6 C17 H17B 110.1 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.5 . . ?
C55 C56 C57 119.7(5) . . ?
C58 C56 C55 121.8(5) . . ?
C58 C56 C57 118.4(5) . . ?
O10 C29 H29A 109.7 . . ?
O10 C29 H29B 109.7 . . ?
O10 C29 C30 109.6(4) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C56 C58 H58 119.5 . . ?
C56 C58 C59 121.1(5) . . ?
C59 C58 H58 119.5 . . ?
C31 N3 K2 108.0(4) . . ?
C31 N3 C19 109.9(6) . . ?
C25 N3 K2 110.2(4) . . ?
C25 N3 C31 109.9(5) . . ?
C25 N3 C19 109.9(6) . . ?
C19 N3 K2 108.9(3) . . ?
O5 C15 C16 109.3(5) . . ?
O5 C15 H15A 109.8 . . ?
O5 C15 H15B 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C83 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C86 C85 C83 121.2(5) . . ?
O9 C27 H27A 109.9 . . ?
O9 C27 H27B 109.9 . . ?
O9 C27 C28 108.9(5) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N4 C30 C29 114.6(5) . . ?
N4 C30 H30A 108.6 . . ?
N4 C30 H30B 108.6 . . ?
C29 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C6 C5 112.1(4) . . ?
N2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C80 C79 H79 118.9 . . ?
C77 C79 C80 122.3(5) . . ?
C77 C79 H79 118.9 . . ?
O16 C46 H46A 110.0 . . ?
O16 C46 H46B 110.0 . . ?
O16 C46 C45 108.7(5) . . ?
H46A C46 H46B 108.3 . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
O16 C47 H47A 109.6 . . ?
O16 C47 H47B 109.6 . . ?
O16 C47 C48 110.1(5) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
O4 C11 C12 109.6(5) . . ?
O4 C11 H11A 109.8 . . ?
O4 C11 H11B 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
H8C N8 H8D 120.0 . . ?
C92 N8 H8C 120.0 . . ?
C92 N8 H8D 120.0 . . ?
C64 C71 C70 121.1(5) . . ?
C64 C71 C72 121.6(5) . . ?
C70 C71 C72 117.2(5) . . ?
C62 C61 H61 118.9 . . ?
C62 C61 C59 122.2(5) . . ?
C59 C61 H61 118.9 . . ?
C37 N5 K3 108.4(4) . . ?
C43 N5 K3 110.4(4) . . ?
C43 N5 C37 110.6(6) . . ?
C43 N5 C49 111.1(6) . . ?
C49 N5 K3 105.7(5) . . ?
C49 N5 C37 110.6(6) . . ?
O15 C45 C46 109.7(5) . . ?
O15 C45 H45A 109.7 . . ?
O15 C45 H45B 109.7 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C58 C59 C61 117.6(5) . . ?
C58 C59 C60 121.4(6) . . ?
C61 C59 C60 120.9(6) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C74 C76 H76 119.0 . . ?
C77 C76 C74 122.0(5) . . ?
C77 C76 H76 119.0 . . ?
C82 C83 C84 119.7(5) . . ?
C85 C83 C82 121.5(5) . . ?
C85 C83 C84 118.8(5) . . ?
C79 C77 C76 117.2(5) . . ?
C79 C77 C78 121.5(5) . . ?
C76 C77 C78 121.3(5) . . ?
N4 C36 H36A 108.9 . . ?
N4 C36 H36B 108.9 . . ?
N4 C36 C35 113.3(5) . . ?
H36A C36 H36B 107.7 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
O7 C21 H21A 109.9 . . ?
O7 C21 H21B 109.9 . . ?
O7 C21 C22 109.0(5) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
O8 C22 C21 109.2(5) . . ?
O8 C22 H22A 109.8 . . ?
O8 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C89 C88 H88 118.8 . . ?
C86 C88 C89 122.5(5) . . ?
C86 C88 H88 118.8 . . ?
N4 C24 C23 114.3(5) . . ?
N4 C24 H24A 108.7 . . ?
N4 C24 H24B 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
O14 C40 H40A 109.6 . . ?
O14 C40 H40B 109.6 . . ?
O14 C40 C39 110.2(5) . . ?
H40A C40 H40B 108.1 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O13 C38 H38A 109.9 . . ?
O13 C38 H38B 109.9 . . ?
O13 C38 C37 108.7(6) . . ?
H38A C38 H38B 108.3 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
O4 C10 H10A 110.0 . . ?
O4 C10 H10B 110.0 . . ?
O4 C10 C9 108.4(6) . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O12 C35 C36 109.0(5) . . ?
O12 C35 H35A 109.9 . . ?
O12 C35 H35B 109.9 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
H7C N7 H7D 120.0 . . ?
C91 N7 H7C 120.0 . . ?
C91 N7 H7D 120.0 . . ?
N6 C42 H42A 109.0 . . ?
N6 C42 H42B 109.0 . . ?
N6 C42 C41 113.1(5) . . ?
H42A C42 H42B 107.8 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
O9 C26 H26A 109.9 . . ?
O9 C26 H26B 109.9 . . ?
O9 C26 C25 108.7(5) . . ?
H26A C26 H26B 108.3 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C71 C70 H70 119.2 . . ?
C68 C70 C71 121.6(6) . . ?
C68 C70 H70 119.2 . . ?
C65 C67 H67 118.6 . . ?
C68 C67 C65 122.7(5) . . ?
C68 C67 H67 118.6 . . ?
C85 C86 C88 117.6(5) . . ?
C85 C86 C87 121.4(5) . . ?
C88 C86 C87 121.0(5) . . ?
O14 C41 C42 109.5(5) . . ?
O14 C41 H41A 109.8 . . ?
O14 C41 H41B 109.8 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
O13 C39 C40 108.1(5) . . ?
O13 C39 H39A 110.1 . . ?
O13 C39 H39B 110.1 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O3 C9 C10 109.8(5) . . ?
O3 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N6 C48 C47 114.5(5) . . ?
N6 C48 H48A 108.6 . . ?
N6 C48 H48B 108.6 . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
O10 C28 C27 109.7(5) . . ?
O10 C28 H28A 109.7 . . ?
O10 C28 H28B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C70 C68 C67 117.3(5) . . ?
C70 C68 C69 120.5(6) . . ?
C67 C68 C69 122.1(6) . . ?
O12 C34 H34A 110.0 . . ?
O12 C34 H34B 110.0 . . ?
O12 C34 C33 108.5(5) . . ?
H34A C34 H34B 108.4 . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
N5 C37 C38 113.6(5) . . ?
N5 C37 H37A 108.8 . . ?
N5 C37 H37B 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
N6 C54 H54A 107.4 . . ?
N6 C54 H54B 107.4 . . ?
H54A C54 H54B 106.9 . . ?
C53 C54 N6 119.7(6) . . ?
C53 C54 H54A 107.4 . . ?
C53 C54 H54B 107.4 . . ?
O18 C53 C54 108.8(6) . . ?
O18 C53 H53A 109.9 . . ?
O18 C53 H53B 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O2 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
O2 C4 C3 109.5(6) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
N1 C13 C14 114.3(6) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
O11 C33 C34 110.4(5) . . ?
O11 C33 H33A 109.6 . . ?
O11 C33 H33B 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O11 C32 H32A 109.9 . . ?
O11 C32 H32B 109.9 . . ?
O11 C32 C31 109.0(6) . . ?
H32A C32 H32B 108.3 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
N3 C31 C32 114.5(5) . . ?
N3 C31 H31A 108.6 . . ?
N3 C31 H31B 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O3 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
O3 C8 C7 109.9(6) . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
N3 C25 C26 114.0(5) . . ?
N3 C25 H25A 108.8 . . ?
N3 C25 H25B 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N8 C92 H92A 109.8 . . ?
N8 C92 H92B 109.8 . . ?
N8 C92 C91 109.4(7) . . ?
H92A C92 H92B 108.2 . . ?
C91 C92 H92A 109.8 . . ?
C91 C92 H92B 109.8 . . ?
O5 C14 C13 108.6(6) . . ?
O5 C14 H14A 110.0 . . ?
O5 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O1 C3 C4 108.7(6) . . ?
O1 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
N1 C7 C8 115.1(6) . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O7 C20 H20A 110.0 . . ?
O7 C20 H20B 110.0 . . ?
O7 C20 C19 108.7(6) . . ?
H20A C20 H20B 108.3 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
N5 C43 H43A 108.7 . . ?
N5 C43 H43B 108.7 . . ?
N5 C43 C44 114.0(7) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.8(6) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
O15 C44 C43 109.2(5) . . ?
O15 C44 H44A 109.8 . . ?
O15 C44 H44B 109.8 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
O1 C2 C1 108.3(6) . . ?
O1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O17 C50 H50A 109.7 . . ?
O17 C50 H50B 109.7 . . ?
O17 C50 C49 109.8(6) . . ?
H50A C50 H50B 108.2 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
N5 C49 C50 115.9(7) . . ?
N5 C49 H49A 108.3 . . ?
N5 C49 H49B 108.3 . . ?
C50 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
N7 C91 C92 109.6(6) . . ?
N7 C91 H91A 109.8 . . ?
N7 C91 H91B 109.8 . . ?
C92 C91 H91A 109.8 . . ?
C92 C91 H91B 109.8 . . ?
H91A C91 H91B 108.2 . . ?
N3 C19 C20 114.1(6) . . ?
N3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
O17 C51 H51A 109.9 . . ?
O17 C51 H51B 109.9 . . ?
O17 C51 C52 108.7(7) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
O18 C52 C51 110.9(7) . . ?
O18 C52 H52A 109.5 . . ?
O18 C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.0 . . ?
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
Ta1 As8 2.7124(6) . ?
Ta1 As6 2.7273(6) . ?
Ta1 As5 2.7099(6) . ?
Ta1 As7 2.7334(6) . ?
Ta1 As2 2.7294(6) . ?
Ta1 As4 2.7126(6) . ?
Ta1 As1 2.6761(6) . ?
Ta1 As3 2.7367(6) . ?
Ta1 Zn2 2.7975(7) . ?
Ta1 Zn3 2.7948(8) . ?
Ta1 Zn4 2.7821(7) . ?
Ta1 Zn1 2.7900(7) . ?
As8 As7 2.4483(8) . ?
As8 Zn2 2.5948(9) . ?
As8 Zn3 2.4997(9) . ?
As6 As5 2.4204(8) . ?
As6 As7 2.4197(8) . ?
As6 Zn2 2.6242(9) . ?
As5 Zn4 2.5801(9) . ?
As5 Zn1 2.5294(9) . ?
As7 Zn4 2.6902(8) . ?
As2 As1 2.4300(8) . ?
As2 As3 2.4273(8) . ?
As2 Zn1 2.6473(9) . ?
As4 As3 2.4290(8) . ?
As4 Zn2 2.5373(8) . ?
As4 Zn1 2.6078(9) . ?
As1 Zn3 2.6171(9) . ?
As1 Zn4 2.5041(9) . ?
As3 Zn3 2.6556(9) . ?
Zn2 C64 2.017(5) . ?
Zn3 C73 2.007(5) . ?
Zn4 C82 2.002(5) . ?
Zn1 C55 2.008(5) . ?
K2 O8 2.775(4) . ?
K2 O11 2.833(4) . ?
K2 O9 2.837(4) . ?
K2 O10 2.811(4) . ?
K2 O12 2.849(4) . ?
K2 O7 2.832(4) . ?
K2 N4 2.994(5) . ?
K2 N3 3.028(5) . ?
K1 O6 2.693(4) . ?
K1 O4 2.854(4) . ?
K1 O2 2.863(4) . ?
K1 O5 2.901(5) . ?
K1 O3 2.812(4) . ?
K1 N2 2.986(4) . ?
K1 O1 2.898(5) . ?
K1 N1 3.088(6) . ?
K3 O14 2.883(4) . ?
K3 O16 2.773(4) . ?
K3 O15 2.871(4) . ?
K3 O13 2.765(4) . ?
K3 O18 2.862(5) . ?
K3 N6 3.013(5) . ?
K3 O17 2.762(5) . ?
K3 N5 3.051(6) . ?
O8 C23 1.427(7) . ?
O8 C22 1.428(7) . ?
O6 C16 1.423(6) . ?
O6 C17 1.426(6) . ?
O4 C11 1.426(7) . ?
O4 C10 1.429(7) . ?
O11 C33 1.421(8) . ?
O11 C32 1.432(8) . ?
O14 C40 1.431(6) . ?
O14 C41 1.417(7) . ?
O9 C27 1.406(7) . ?
O9 C26 1.445(7) . ?
O10 C29 1.437(6) . ?
O10 C28 1.434(6) . ?
O16 C46 1.419(7) . ?
O16 C47 1.417(7) . ?
O15 C45 1.431(6) . ?
O15 C44 1.417(8) . ?
O12 C35 1.425(7) . ?
O12 C34 1.414(7) . ?
O2 C5 1.422(6) . ?
O2 C4 1.425(7) . ?
O7 C21 1.435(7) . ?
O7 C20 1.422(7) . ?
O13 C38 1.426(7) . ?
O13 C39 1.414(7) . ?
O5 C15 1.433(7) . ?
O5 C14 1.426(7) . ?
O3 C9 1.416(9) . ?
O3 C8 1.435(8) . ?
N4 C30 1.469(7) . ?
N4 C36 1.478(7) . ?
N4 C24 1.465(7) . ?
N2 C18 1.461(7) . ?
N2 C12 1.474(7) . ?
N2 C6 1.477(7) . ?
O1 C3 1.426(7) . ?
O1 C2 1.424(9) . ?
O18 C53 1.454(8) . ?
O18 C52 1.424(9) . ?
C73 C80 1.410(7) . ?
C73 C74 1.405(7) . ?
N6 C42 1.464(8) . ?
N6 C48 1.464(7) . ?
N6 C54 1.466(8) . ?
C82 C89 1.422(8) . ?
C82 C83 1.405(7) . ?
O17 C50 1.428(9) . ?
O17 C51 1.422(11) . ?
C89 C90 1.508(8) . ?
C89 C88 1.396(7) . ?
C80 C79 1.393(8) . ?
C80 C81 1.501(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.520(7) . ?
C64 C65 1.416(7) . ?
C64 C71 1.398(7) . ?
C55 C62 1.425(8) . ?
C55 C56 1.411(7) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C65 1.498(8) . ?
C62 C63 1.503(8) . ?
C62 C61 1.385(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.509(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.481(8) . ?
N1 C13 1.459(10) . ?
N1 C7 1.474(9) . ?
N1 C1 1.482(9) . ?
C65 C67 1.388(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.508(9) . ?
C74 C76 1.395(8) . ?
C74 C75 1.501(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.502(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C56 C58 1.390(8) . ?
C56 C57 1.508(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.506(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.396(8) . ?
N3 C31 1.465(9) . ?
N3 C25 1.461(9) . ?
N3 C19 1.473(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C85 H85 0.9300 . ?
C85 C83 1.399(7) . ?
C85 C86 1.389(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.498(8) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C79 H79 0.9300 . ?
C79 C77 1.388(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.483(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.515(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N8 H8C 0.8600 . ?
N8 H8D 0.8600 . ?
N8 C92 1.454(9) . ?
C71 C70 1.402(8) . ?
C71 C72 1.509(8) . ?
C61 H61 0.9300 . ?
C61 C59 1.401(8) . ?
N5 C37 1.478(8) . ?
N5 C43 1.453(10) . ?
N5 C49 1.478(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C59 C60 1.507(8) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C76 H76 0.9300 . ?
C76 C77 1.389(8) . ?
C83 C84 1.506(8) . ?
C77 C78 1.512(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.504(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.493(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C88 H88 0.9300 . ?
C88 C86 1.389(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.483(9) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.495(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.504(10) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
N7 H7C 0.8600 . ?
N7 H7D 0.8600 . ?
N7 C91 1.402(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.500(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.500(9) . ?
C70 H70 0.9300 . ?
C70 C68 1.378(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.384(8) . ?
C86 C87 1.517(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C68 C69 1.511(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.494(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.459(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.501(9) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.499(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.504(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.480(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C91 1.523(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.496(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.508(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.505(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.508(13) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.503(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
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
Zn2 C64 C65 C66 -5.4(7) . . . . ?
Zn2 C64 C65 C67 175.6(4) . . . . ?
Zn2 C64 C71 C70 -175.7(4) . . . . ?
Zn2 C64 C71 C72 2.8(7) . . . . ?
Zn3 C73 C80 C79 -169.2(4) . . . . ?
Zn3 C73 C80 C81 9.0(6) . . . . ?
Zn3 C73 C74 C76 167.6(4) . . . . ?
Zn3 C73 C74 C75 -11.8(7) . . . . ?
Zn4 C82 C89 C90 -0.2(7) . . . . ?
Zn4 C82 C89 C88 177.4(4) . . . . ?
Zn4 C82 C83 C85 -176.6(4) . . . . ?
Zn4 C82 C83 C84 3.5(8) . . . . ?
Zn1 C55 C62 C63 -2.1(7) . . . . ?
Zn1 C55 C62 C61 178.6(4) . . . . ?
Zn1 C55 C56 C58 -178.3(4) . . . . ?
Zn1 C55 C56 C57 0.6(8) . . . . ?
K2 O8 C23 C24 48.7(5) . . . . ?
K2 O8 C22 C21 -49.6(5) . . . . ?
K2 O11 C33 C34 -49.2(7) . . . . ?
K2 O11 C32 C31 53.1(6) . . . . ?
K2 O9 C27 C28 -39.9(6) . . . . ?
K2 O9 C26 C25 53.6(6) . . . . ?
K2 O10 C29 C30 45.5(6) . . . . ?
K2 O10 C28 C27 -54.1(6) . . . . ?
K2 O12 C35 C36 46.4(6) . . . . ?
K2 O12 C34 C33 -45.0(6) . . . . ?
K2 O7 C21 C22 -47.6(6) . . . . ?
K2 O7 C20 C19 49.8(7) . . . . ?
K2 N4 C30 C29 46.4(5) . . . . ?
K2 N4 C36 C35 45.5(6) . . . . ?
K2 N4 C24 C23 44.2(5) . . . . ?
K2 N3 C31 C32 43.2(7) . . . . ?
K2 N3 C25 C26 41.0(6) . . . . ?
K2 N3 C19 C20 44.5(8) . . . . ?
K1 O6 C16 C15 -34.8(6) . . . . ?
K1 O6 C17 C18 44.1(5) . . . . ?
K1 O4 C11 C12 56.5(5) . . . . ?
K1 O4 C10 C9 -52.6(6) . . . . ?
K1 O2 C5 C6 54.6(5) . . . . ?
K1 O2 C4 C3 -53.9(6) . . . . ?
K1 O5 C15 C16 -58.2(5) . . . . ?
K1 O5 C14 C13 58.1(7) . . . . ?
K1 O3 C9 C10 -45.4(6) . . . . ?
K1 O3 C8 C7 53.0(6) . . . . ?
K1 N2 C18 C17 48.1(5) . . . . ?
K1 N2 C12 C11 39.2(5) . . . . ?
K1 N2 C6 C5 41.7(5) . . . . ?
K1 O1 C3 C4 -46.8(7) . . . . ?
K1 O1 C2 C1 54.3(8) . . . . ?
K1 N1 C13 C14 40.7(7) . . . . ?
K1 N1 C7 C8 43.9(7) . . . . ?
K1 N1 C1 C2 43.6(9) . . . . ?
K3 O14 C40 C39 60.3(5) . . . . ?
K3 O14 C41 C42 -52.5(6) . . . . ?
K3 O16 C46 C45 47.0(5) . . . . ?
K3 O16 C47 C48 -48.1(5) . . . . ?
K3 O15 C45 C46 49.9(6) . . . . ?
K3 O15 C44 C43 -53.5(8) . . . . ?
K3 O13 C38 C37 -45.7(6) . . . . ?
K3 O13 C39 C40 36.1(6) . . . . ?
K3 O18 C53 C54 -50.3(7) . . . . ?
K3 O18 C52 C51 44.3(9) . . . . ?
K3 N6 C42 C41 -45.7(6) . . . . ?
K3 N6 C48 C47 -46.4(5) . . . . ?
K3 N6 C54 C53 -29.3(7) . . . . ?
K3 O17 C50 C49 -33.3(9) . . . . ?
K3 O17 C51 C52 53.3(8) . . . . ?
K3 N5 C37 C38 -45.3(7) . . . . ?
K3 N5 C43 C44 -40.7(7) . . . . ?
K3 N5 C49 C50 -49.4(7) . . . . ?
O8 C23 C24 N4 -63.8(6) . . . . ?
O6 C16 C15 O5 63.1(6) . . . . ?
O4 C10 C9 O3 66.3(7) . . . . ?
O11 C32 C31 N3 -67.1(8) . . . . ?
O14 C40 C39 O13 -66.1(6) . . . . ?
O9 C27 C28 O10 62.4(7) . . . . ?
O9 C26 C25 N3 -64.3(7) . . . . ?
O10 C29 C30 N4 -63.7(6) . . . . ?
O16 C46 C45 O15 -64.7(6) . . . . ?
O16 C47 C48 N6 66.9(6) . . . . ?
O12 C34 C33 O11 62.2(7) . . . . ?
O2 C5 C6 N2 -66.0(6) . . . . ?
O2 C4 C3 O1 68.6(7) . . . . ?
O7 C21 C22 O8 65.0(6) . . . . ?
O7 C20 C19 N3 -64.3(9) . . . . ?
O13 C38 C37 N5 61.0(8) . . . . ?
O3 C8 C7 N1 -68.1(8) . . . . ?
N4 C36 C35 O12 -62.0(7) . . . . ?
N2 C18 C17 O6 -63.2(6) . . . . ?
N2 C12 C11 O4 -66.7(6) . . . . ?
C73 C80 C79 C77 0.4(8) . . . . ?
C73 C74 C76 C77 1.0(8) . . . . ?
N6 C42 C41 O14 68.6(7) . . . . ?
N6 C54 C53 O18 53.1(9) . . . . ?
C82 C89 C88 C86 -0.3(9) . . . . ?
O17 C50 C49 N5 57.6(10) . . . . ?
O17 C51 C52 O18 -66.7(10) . . . . ?
C89 C82 C83 C85 3.9(8) . . . . ?
C89 C82 C83 C84 -176.0(5) . . . . ?
C89 C88 C86 C85 3.1(9) . . . . ?
C89 C88 C86 C87 -175.7(5) . . . . ?
C80 C73 C74 C76 -2.6(7) . . . . ?
C80 C73 C74 C75 177.9(5) . . . . ?
C80 C79 C77 C76 -2.0(8) . . . . ?
C80 C79 C77 C78 174.9(5) . . . . ?
C18 N2 C12 C11 -76.8(6) . . . . ?
C18 N2 C6 C5 159.5(4) . . . . ?
C64 C65 C67 C68 0.7(8) . . . . ?
C64 C71 C70 C68 -0.2(9) . . . . ?
C55 C62 C61 C59 -1.7(9) . . . . ?
C55 C56 C58 C59 1.2(9) . . . . ?
C66 C65 C67 C68 -178.3(5) . . . . ?
C62 C55 C56 C58 -4.2(8) . . . . ?
C62 C55 C56 C57 174.8(5) . . . . ?
C62 C61 C59 C58 -1.4(9) . . . . ?
C62 C61 C59 C60 179.8(6) . . . . ?
C12 N2 C18 C17 166.5(4) . . . . ?
C12 N2 C6 C5 -79.6(6) . . . . ?
C16 O6 C17 C18 -159.3(5) . . . . ?
N1 C13 C14 O5 -68.7(8) . . . . ?
N1 C1 C2 O1 -66.2(10) . . . . ?
C65 C64 C71 C70 1.5(8) . . . . ?
C65 C64 C71 C72 179.9(5) . . . . ?
C65 C67 C68 C70 0.6(9) . . . . ?
C65 C67 C68 C69 -177.3(6) . . . . ?
C23 O8 C22 C21 173.4(5) . . . . ?
C74 C73 C80 C79 1.9(7) . . . . ?
C74 C73 C80 C81 -179.9(5) . . . . ?
C74 C76 C77 C79 1.3(8) . . . . ?
C74 C76 C77 C78 -175.6(5) . . . . ?
C5 O2 C4 C3 176.8(5) . . . . ?
C17 O6 C16 C15 168.6(5) . . . . ?
C56 C55 C62 C63 -176.4(5) . . . . ?
C56 C55 C62 C61 4.4(8) . . . . ?
C56 C58 C59 C61 1.7(9) . . . . ?
C56 C58 C59 C60 -179.5(6) . . . . ?
C29 O10 C28 C27 170.9(5) . . . . ?
C15 O5 C14 C13 178.8(6) . . . . ?
C27 O9 C26 C25 -167.5(5) . . . . ?
C90 C89 C88 C86 177.2(5) . . . . ?
C30 N4 C36 C35 -73.7(6) . . . . ?
C30 N4 C24 C23 162.2(5) . . . . ?
C63 C62 C61 C59 179.1(5) . . . . ?
C6 N2 C18 C17 -72.7(6) . . . . ?
C6 N2 C12 C11 161.3(5) . . . . ?
C46 O16 C47 C48 172.6(4) . . . . ?
C47 O16 C46 C45 -174.1(4) . . . . ?
C11 O4 C10 C9 -179.2(5) . . . . ?
N8 C92 C91 N7 -61.2(8) . . . . ?
C71 C64 C65 C66 177.2(5) . . . . ?
C71 C64 C65 C67 -1.7(7) . . . . ?
C71 C70 C68 C67 -0.9(9) . . . . ?
C71 C70 C68 C69 177.1(6) . . . . ?
N5 C43 C44 O15 64.4(9) . . . . ?
C45 O15 C44 C43 177.0(6) . . . . ?
C81 C80 C79 C77 -177.9(5) . . . . ?
C83 C82 C89 C90 179.3(5) . . . . ?
C83 C82 C89 C88 -3.1(8) . . . . ?
C83 C85 C86 C88 -2.3(9) . . . . ?
C83 C85 C86 C87 176.5(5) . . . . ?
C36 N4 C30 C29 167.2(4) . . . . ?
C36 N4 C24 C23 -76.5(6) . . . . ?
C21 O7 C20 C19 -174.7(6) . . . . ?
C22 O8 C23 C24 -175.7(4) . . . . ?
C24 N4 C30 C29 -71.6(6) . . . . ?
C24 N4 C36 C35 164.6(5) . . . . ?
C40 O14 C41 C42 -174.3(5) . . . . ?
C38 O13 C39 C40 -169.8(5) . . . . ?
C10 O4 C11 C12 -177.2(5) . . . . ?
C75 C74 C76 C77 -179.5(5) . . . . ?
C57 C56 C58 C59 -177.8(6) . . . . ?
C35 O12 C34 C33 173.5(5) . . . . ?
C42 N6 C48 C47 71.9(6) . . . . ?
C42 N6 C54 C53 -149.8(6) . . . . ?
C26 O9 C27 C28 -178.3(5) . . . . ?
C86 C85 C83 C82 -1.2(9) . . . . ?
C86 C85 C83 C84 178.7(5) . . . . ?
C41 O14 C40 C39 -173.6(5) . . . . ?
C39 O13 C38 C37 161.0(5) . . . . ?
C9 O3 C8 C7 -170.5(6) . . . . ?
C48 N6 C42 C41 -161.9(5) . . . . ?
C48 N6 C54 C53 87.8(7) . . . . ?
C28 O10 C29 C30 178.3(5) . . . . ?
C34 O12 C35 C36 -173.1(5) . . . . ?
C37 N5 C43 C44 -160.6(6) . . . . ?
C37 N5 C49 C50 67.7(9) . . . . ?
C54 N6 C42 C41 76.7(6) . . . . ?
C54 N6 C48 C47 -167.4(5) . . . . ?
C53 O18 C52 C51 178.5(8) . . . . ?
C4 O2 C5 C6 -177.1(5) . . . . ?
C72 C71 C70 C68 -178.7(6) . . . . ?
C13 N1 C7 C8 162.4(6) . . . . ?
C13 N1 C1 C2 -77.2(8) . . . . ?
C33 O11 C32 C31 -173.8(6) . . . . ?
C32 O11 C33 C34 177.7(5) . . . . ?
C31 N3 C25 C26 -77.9(7) . . . . ?
C31 N3 C19 C20 162.6(6) . . . . ?
C8 O3 C9 C10 177.9(5) . . . . ?
C25 N3 C31 C32 163.5(6) . . . . ?
C25 N3 C19 C20 -76.4(7) . . . . ?
C14 O5 C15 C16 177.2(5) . . . . ?
C3 O1 C2 C1 -172.2(7) . . . . ?
C7 N1 C13 C14 -75.7(7) . . . . ?
C7 N1 C1 C2 159.1(7) . . . . ?
C20 O7 C21 C22 174.7(6) . . . . ?
C43 N5 C37 C38 75.8(7) . . . . ?
C43 N5 C49 C50 -169.1(6) . . . . ?
C1 N1 C13 C14 162.2(6) . . . . ?
C1 N1 C7 C8 -74.3(8) . . . . ?
C44 O15 C45 C46 -178.3(6) . . . . ?
C2 O1 C3 C4 177.7(6) . . . . ?
C50 O17 C51 C52 -161.6(7) . . . . ?
C49 N5 C37 C38 -160.8(7) . . . . ?
C49 N5 C43 C44 76.3(8) . . . . ?
C19 N3 C31 C32 -75.5(7) . . . . ?
C19 N3 C25 C26 161.0(5) . . . . ?
C51 O17 C50 C49 -174.3(7) . . . . ?
C52 O18 C53 C54 178.7(7) . . . . ?
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 0.044 0.293 0.512 14.2 0.0 ?
2 0.000 0.500 0.000 758.9 122.5 ?
3 -0.044 0.707 0.488 14.2 0.0 ?
4 0.500 1.000 0.500 758.9 122.5 ?
5 0.456 0.793 0.988 14.2 0.0 ?
6 0.544 0.207 0.012 14.2 0.0 ?
