#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:28:41 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/43/1574358.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_1574358
loop_
_publ_author_name
'Riesinger, Christoph'
'Scheer, Manfred'
_publ_section_title
;
 Redox mediated dimerisation of a cyclo-As8 complex
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              8807
_journal_page_last               8811
_journal_paper_doi               10.1039/D5SC01685A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C26 H42 As8 Ta2, C18 H36 K N2 O6, C4 H8 O, 2[C4H8O]'
_chemical_formula_sum            'C56 H102 As8 K N2 O9 Ta2'
_chemical_formula_weight         1947.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-13
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.11.02 svn.r19aeb66f for OlexSys, GUI svn.r7078)
;
_audit_update_record
;
2025-02-06 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.325(2)
_cell_angle_beta                 108.365(2)
_cell_angle_gamma                101.9440(10)
_cell_formula_units_Z            2
_cell_length_a                   15.0711(3)
_cell_length_b                   15.7076(2)
_cell_length_c                   17.5064(4)
_cell_measurement_reflns_used    30895
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.7940
_cell_measurement_theta_min      2.8950
_cell_volume                     3480.31(15)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  70.00   0.50    0.10    --   62.65-114.00 154.00   92
  2  ω    -77.00 -29.00   0.50    0.10    --  -63.52 114.00-114.00   96
  3  ω    -93.00 -62.00   0.50    0.10    --  -72.72 114.00-114.00   62
  4  ω     44.00  71.00   0.50    0.10    --   75.31-114.00 154.00   54
  5  ω    -63.00 -37.00   0.50    0.10    --  -76.44 114.00-114.00   52
  6  ω    -97.00 -71.00   0.50    0.10    --  -76.44 114.00-114.00   52
  7  ω     26.00  71.00   0.50    0.10    --   62.65 -95.00   0.00   90
  8  ω     31.00  93.00   0.50    0.10    --   62.65  15.00-180.00  124
  9  ω     21.00  89.00   0.50    0.10    --   62.65-125.00-120.00  136
 10  ω     25.00  94.00   0.50    0.10    --   62.65   0.00 -30.00  138
 11  ω     47.00 107.00   0.50    0.10    --   62.65  15.00  30.00  120
 12  ω     25.00  70.00   0.50    0.10    --   62.65 -95.00  60.00   90
 13  ω    -67.00 -33.00   0.50    0.10    --  -63.52 -15.00-150.00   68
 14  ω    -94.00 -29.00   0.50    0.10    --  -63.52   0.00  90.00  130
 15  ω   -108.00 -76.00   0.50    0.10    --  -63.52 -15.00-150.00   64
 16  ω     41.00 118.00   0.50    0.10    --   72.32  15.00-120.00  154
 17  ω     32.00  90.00   0.50    0.10    --   72.32-114.00 154.00  116
 18  ω    -99.00 -37.00   0.50    0.10    --  -72.72 125.00   0.00  124
 19  ω    -99.00 -34.00   0.50    0.10    --  -72.72 125.00-150.00  130
 20  ω   -114.00 -80.00   0.50    0.10    --  -72.72 -15.00-180.00   68
 21  ω    -57.00 -32.00   0.50    0.10    --  -72.72 114.00-114.00   50
 22  ω    -78.00 -41.00   0.50    0.10    --  -72.72 -15.00-180.00   74
 23  ω     38.00  83.00   0.50    0.10    --   75.31 -95.00-150.00   90
 24  ω   -103.00 -37.00   0.50    0.10    --  -76.44 125.00 120.00  132
 25  ω   -103.00 -77.00   0.50    0.10    --  -76.44 125.00  90.00   52
 26  ω   -102.00 -36.00   0.50    0.10    --  -76.44 125.00-180.00  132
 27  ω   -119.00 -51.00   0.50    0.10    --  -76.44 -15.00 -30.00  136
 28  ω   -103.00 -39.00   0.50    0.10    --  -76.44 125.00 -30.00  128
 29  ω   -117.00 -75.00   0.50    0.10    --  -76.44-125.00 -60.00   84
 30  ω    -62.00 -35.00   0.50    0.10    --  -76.44 125.00  90.00   54
 31  ω   -103.00 -35.00   0.50    0.10    --  -76.44 125.00 -90.00  136
 32  ω    -74.00 -39.00   0.50    0.10    --  -76.44 125.00 -60.00   70
 33  ω   -103.00 -77.00   0.50    0.10    --  -76.44 125.00 -60.00   52
 34  ω   -103.00 -36.00   0.50    0.10    --  -76.44 125.00  30.00  134
 35  ω   -114.00 -40.00   0.50    0.10    --  -76.44   0.00-120.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0759426000
_diffrn_orient_matrix_UB_12      -0.0671596000
_diffrn_orient_matrix_UB_13      -0.0963300000
_diffrn_orient_matrix_UB_21      0.0523173000
_diffrn_orient_matrix_UB_22      0.0650266000
_diffrn_orient_matrix_UB_23      -0.0337409000
_diffrn_orient_matrix_UB_31      0.0684776000
_diffrn_orient_matrix_UB_32      -0.0595552000
_diffrn_orient_matrix_UB_33      -0.0096112000
_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  0.0747
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44802
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.919
_diffrn_reflns_theta_min         2.941
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.856
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.087
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       plate
_exptl_crystal_F_000             1906
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.949
_refine_diff_density_min         -2.665
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         13412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0997P)²+1.5567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11738
_reflns_number_total             13412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01685a2.cif
_cod_data_source_block           cr1399
_cod_depositor_comments
'Adding full bibliography for 1574358--1574360.cif.'
_cod_original_cell_volume        3480.30(13)
_cod_database_code               1574358
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C60H110N2O10KAs8Ta2
_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   0.562
_shelx_estimated_absorpt_t_min   0.115
_diffrn_oxdiff_ac3_digest_hkl    415c68365a302e2787e5d1c9bca20f363bc828
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C34(H34A,H34B), C42(H42A,H42B), C13(H13A,H13B), C27(H27A,
 H27B), C15(H15A,H15B), C31(H31A,H31B), C2(H2A,H2B), C33(H33A,H33B), C17(H17A,
 H17B), C35(H35A,H35B), C9(H9A,H9B), C37(H37A,H37B), C19(H19A,H19B), C5(H5A,
 H5B), C41(H41A,H41B), C21(H21A,H21B), C43(H43A,H43B), C11(H11A,H11B), C45(H45A,
 H45B), C23(H23A,H23B), C47(H47A,H47B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C24(H24), C40(H40), C44(H44), C7(H7)
1.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C38(H38A,
 H38B,H38C), C46(H46A,H46B,H46C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C),
 C39(H39A,H39B,H39C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 160 electrons were 
found in a volume of 985Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H8O] per formula unit 
which account for 160 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.4
_platon_squeeze_void_probe_radius 1.20
_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 5.154
_oxdiff_exptl_absorpt_empirical_full_min 0.274
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.49968(2) 0.39970(2) 0.13965(2) 0.02625(9) Uani 1 1 d . . . . .
Ta2 Ta 0.67434(2) 0.30986(2) 0.10556(2) 0.02789(10) Uani 1 1 d . . . . .
As1 As 0.50349(5) 0.42071(4) -0.00806(4) 0.02890(15) Uani 1 1 d . . . . .
As4 As 0.66429(5) 0.47254(4) 0.11152(5) 0.02989(16) Uani 1 1 d . . . . .
As6 As 0.63187(5) 0.57685(5) 0.22704(5) 0.03417(17) Uani 1 1 d . . . . .
As8 As 0.48961(5) 0.23101(4) 0.01149(5) 0.02901(15) Uani 1 1 d . . . . .
As2 As 0.52521(5) 0.24663(5) 0.16100(5) 0.03077(16) Uani 1 1 d . . . . .
As5 As 0.64326(5) 0.48113(5) 0.30977(5) 0.03616(17) Uani 1 1 d . . . . .
As3 As 0.69813(5) 0.25654(5) 0.23327(5) 0.03499(17) Uani 1 1 d . . . . .
As7 As 0.77438(5) 0.42526(5) 0.28253(5) 0.03578(17) Uani 1 1 d . . . . .
K1 K 0.82544(11) 0.12421(10) 0.45990(10) 0.0403(3) Uani 1 1 d . . . . .
O1 O 0.7514(3) -0.0424(3) 0.2946(3) 0.0395(10) Uani 1 1 d . . . . .
O4 O 0.8705(4) 0.1375(3) 0.3234(3) 0.0416(11) Uani 1 1 d . . . . .
O6 O 0.6357(4) 0.1260(4) 0.4477(4) 0.0516(14) Uani 1 1 d . . . . .
O7 O 0.7956(4) 0.3021(4) 0.5193(4) 0.0516(13) Uani 1 1 d . . . . .
O2 O 0.8741(5) 0.0288(4) 0.5730(4) 0.0591(15) Uani 1 1 d . . . . .
O5 O 1.0277(4) 0.1708(4) 0.5813(4) 0.0535(14) Uani 1 1 d . . . . .
N1 N 0.6745(5) -0.0546(4) 0.4260(4) 0.0442(14) Uani 1 1 d . . . . .
C1 C 0.3460(4) 0.4338(4) 0.0955(4) 0.0265(12) Uani 1 1 d . . . . .
H1 H 0.336208 0.462642 0.055082 0.032 Uiso 1 1 calc R U . . .
N2 N 0.9808(5) 0.2994(4) 0.4953(5) 0.0520(17) Uani 1 1 d . . . . .
C4 C 0.2253(5) 0.1554(4) -0.0226(5) 0.0391(15) Uani 1 1 d . . . . .
H4A H 0.171269 0.107397 -0.079440 0.059 Uiso 1 1 calc R U . . .
H4B H 0.210339 0.149767 0.026482 0.059 Uiso 1 1 calc R U . . .
H4C H 0.288048 0.144412 -0.018098 0.059 Uiso 1 1 calc R U . . .
O3 O 0.7281(5) 0.1678(5) -0.3145(5) 0.0720(18) Uani 1 1 d . . . . .
C6 C 0.3939(4) 0.4851(4) 0.1915(4) 0.0291(13) Uani 1 1 d . . . . .
C8 C 0.3156(4) 0.3326(4) 0.0712(4) 0.0272(12) Uani 1 1 d . . . . .
C10 C 0.3513(4) 0.3224(4) 0.1515(4) 0.0325(13) Uani 1 1 d . . . . .
H10 H 0.343949 0.263054 0.156181 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6510(5) 0.0732(4) -0.0408(5) 0.0332(14) Uani 1 1 d . . . . .
C14 C 0.2516(5) 0.2649(5) -0.0964(5) 0.0410(15) Uani 1 1 d . . . . .
H14A H 0.197057 0.214775 -0.151784 0.061 Uiso 1 1 calc R U . . .
H14B H 0.315050 0.256718 -0.093875 0.061 Uiso 1 1 calc R U . . .
H14C H 0.253428 0.328316 -0.094372 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5543(5) 0.0396(4) -0.1226(5) 0.0389(15) Uani 1 1 d . . . . .
H16A H 0.525157 -0.030746 -0.149595 0.058 Uiso 1 1 calc R U . . .
H16B H 0.568285 0.060598 -0.165797 0.058 Uiso 1 1 calc R U . . .
H16C H 0.507384 0.067372 -0.105143 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4778(5) 0.6314(5) 0.3397(5) 0.0410(16) Uani 1 1 d . . . . .
H18A H 0.544386 0.637685 0.341062 0.062 Uiso 1 1 calc R U . . .
H18B H 0.461768 0.589712 0.368093 0.062 Uiso 1 1 calc R U . . .
H18C H 0.476330 0.695044 0.371715 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2350(4) 0.2567(4) -0.0174(4) 0.0328(13) Uani 1 1 d . . . . .
C22 C 0.9874(5) 0.3891(6) 0.2262(6) 0.054(2) Uani 1 1 d . . . . .
H22A H 1.053565 0.439063 0.262446 0.081 Uiso 1 1 calc R U . . .
H22B H 0.994316 0.325675 0.207591 0.081 Uiso 1 1 calc R U . . .
H22C H 0.947785 0.392984 0.261404 0.081 Uiso 1 1 calc R U . . .
C24 C 0.6811(4) 0.2464(4) -0.0385(5) 0.0309(13) Uani 1 1 d . . . . .
H24 H 0.623539 0.231187 -0.090076 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1361(5) 0.2726(5) -0.0210(6) 0.051(2) Uani 1 1 d . . . . .
H26A H 0.137693 0.334060 -0.023953 0.076 Uiso 1 1 calc R U . . .
H26B H 0.127806 0.273592 0.032595 0.076 Uiso 1 1 calc R U . . .
H26C H 0.080270 0.220165 -0.073769 0.076 Uiso 1 1 calc R U . . .
C28 C 0.6315(5) 0.0420(4) 0.0286(5) 0.0399(15) Uani 1 1 d . . . . .
H28A H 0.585368 0.070482 0.046971 0.060 Uiso 1 1 calc R U . . .
H28B H 0.694501 0.063975 0.080482 0.060 Uiso 1 1 calc R U . . .
H28C H 0.602057 -0.028267 0.002490 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8370(5) 0.0544(5) 0.2436(5) 0.0420(15) Uani 1 1 d . . . . .
H30A H 0.885492 0.020366 0.248578 0.050 Uiso 1 1 calc R U . . .
H30B H 0.830916 0.072545 0.193646 0.050 Uiso 1 1 calc R U . . .
C32 C 0.9355(5) 0.4041(5) 0.1447(5) 0.0449(17) Uani 1 1 d . . . . .
C34 C 0.7386(6) -0.0096(5) 0.2263(5) 0.0430(16) Uani 1 1 d . . . . .
H34A H 0.691463 0.025851 0.225997 0.052 Uiso 1 1 calc R U . . .
H34B H 0.711024 -0.065240 0.167537 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4009(5) 0.5872(4) 0.2430(5) 0.0389(15) Uani 1 1 d . . . . .
C38 C 0.9366(6) 0.5081(5) 0.1741(6) 0.0493(19) Uani 1 1 d . . . . .
H38A H 0.901717 0.519863 0.213083 0.074 Uiso 1 1 calc R U . . .
H38B H 0.903105 0.518138 0.121558 0.074 Uiso 1 1 calc R U . . .
H38C H 1.005733 0.552760 0.206306 0.074 Uiso 1 1 calc R U . . .
C40 C 0.7581(5) 0.3365(4) 0.0124(4) 0.0327(13) Uani 1 1 d . . . . .
H40 H 0.761583 0.391385 0.000259 0.039 Uiso 1 1 calc R U . . .
C42 C 0.6650(5) -0.1184(5) 0.2716(5) 0.0451(17) Uani 1 1 d . . . . .
H42A H 0.659123 -0.177466 0.223517 0.054 Uiso 1 1 calc R U . . .
H42B H 0.605026 -0.101535 0.250079 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4004(5) 0.4164(4) 0.2250(5) 0.0356(14) Uani 1 1 d . . . . .
H44 H 0.431946 0.429353 0.285950 0.043 Uiso 1 1 calc R U . . .
C46 C 0.4185(6) 0.6535(5) 0.1992(5) 0.0423(16) Uani 1 1 d . . . . .
H46A H 0.413019 0.714901 0.231739 0.063 Uiso 1 1 calc R U . . .
H46B H 0.368478 0.623802 0.137530 0.063 Uiso 1 1 calc R U . . .
H46C H 0.485251 0.664680 0.200070 0.063 Uiso 1 1 calc R U . . .
C48 C 0.7027(5) 0.1818(4) -0.0009(5) 0.0345(14) Uani 1 1 d . . . . .
C3 C 0.8298(5) 0.3318(4) 0.0852(5) 0.0357(14) Uani 1 1 d . . . . .
C25 C 0.2975(5) 0.5760(6) 0.2449(6) 0.053(2) Uani 1 1 d . . . . .
H25A H 0.282775 0.530845 0.270409 0.079 Uiso 1 1 calc R U . . .
H25B H 0.246591 0.551385 0.184094 0.079 Uiso 1 1 calc R U . . .
H25C H 0.297520 0.638715 0.281250 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9597(6) 0.2072(5) 0.3394(6) 0.0506(19) Uani 1 1 d . . . . .
H13A H 0.954287 0.214616 0.284279 0.061 Uiso 1 1 calc R U . . .
H13B H 1.017422 0.186716 0.359155 0.061 Uiso 1 1 calc R U . . .
C27 C 0.6936(7) 0.2940(6) 0.4825(6) 0.058(2) Uani 1 1 d . . . . .
H27A H 0.670408 0.276721 0.417991 0.070 Uiso 1 1 calc R U . . .
H27B H 0.686153 0.356195 0.511564 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7946(5) 0.2362(5) 0.0766(5) 0.0366(15) Uani 1 1 d . . . . .
H7 H 0.827286 0.212140 0.116263 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7225(6) 0.0263(5) -0.0690(6) 0.052(2) Uani 1 1 d . . . . .
H29A H 0.695193 -0.043306 -0.088552 0.078 Uiso 1 1 calc R U . . .
H29B H 0.787631 0.053121 -0.018348 0.078 Uiso 1 1 calc R U . . .
H29C H 0.730146 0.039389 -0.117986 0.078 Uiso 1 1 calc R U . . .
C15 C 0.9734(6) 0.3021(5) 0.4117(6) 0.055(2) Uani 1 1 d . . . . .
H15A H 1.034552 0.351658 0.423132 0.066 Uiso 1 1 calc R U . . .
H15B H 0.916373 0.322489 0.389121 0.066 Uiso 1 1 calc R U . . .
C31 C 0.6730(6) -0.1355(5) 0.3536(5) 0.0488(18) Uani 1 1 d . . . . .
H31A H 0.615808 -0.192810 0.336437 0.059 Uiso 1 1 calc R U . . .
H31B H 0.734663 -0.149806 0.375428 0.059 Uiso 1 1 calc R U . . .
C2 C 0.9744(7) 0.0357(7) 0.6110(6) 0.064(2) Uani 1 1 d . . . . .
H2A H 0.991452 -0.004506 0.564771 0.076 Uiso 1 1 calc R U . . .
H2B H 0.984261 0.011976 0.657776 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5750(7) 0.0517(5) 0.4587(6) 0.057(2) Uani 1 1 d . . . . .
H33A H 0.505883 0.052007 0.440755 0.069 Uiso 1 1 calc R U . . .
H33B H 0.601592 0.062445 0.521808 0.069 Uiso 1 1 calc R U . . .
C17 C 1.0808(6) 0.2980(6) 0.5440(7) 0.066(3) Uani 1 1 d . . . . .
H17A H 1.098498 0.253343 0.501228 0.079 Uiso 1 1 calc R U . . .
H17B H 1.130707 0.363124 0.569072 0.079 Uiso 1 1 calc R U . . .
C35 C 0.8593(6) 0.3807(5) 0.5154(6) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.855315 0.442054 0.551827 0.064 Uiso 1 1 calc R U . . .
H35B H 0.837194 0.373052 0.453194 0.064 Uiso 1 1 calc R U . . .
C9 C 1.0411(7) 0.1388(7) 0.6507(5) 0.058(2) Uani 1 1 d . . . . .
H9A H 1.024199 0.179190 0.696905 0.070 Uiso 1 1 calc R U . . .
H9B H 1.111578 0.144443 0.678902 0.070 Uiso 1 1 calc R U . . .
C37 C 0.6324(8) 0.2171(6) 0.4973(7) 0.068(3) Uani 1 1 d . . . . .
H37A H 0.659198 0.231874 0.561402 0.081 Uiso 1 1 calc R U . . .
H37B H 0.562551 0.215193 0.477910 0.081 Uiso 1 1 calc R U . . .
C19 C 0.8278(8) 0.2267(7) -0.2929(7) 0.071(3) Uani 1 1 d . . . . .
H19A H 0.826761 0.280049 -0.310971 0.085 Uiso 1 1 calc R U . . .
H19B H 0.861742 0.187965 -0.322059 0.085 Uiso 1 1 calc R U . . .
C39 C 0.9942(6) 0.3898(6) 0.0841(7) 0.064(3) Uani 1 1 d . . . . .
H39A H 1.062358 0.436481 0.117650 0.096 Uiso 1 1 calc R U . . .
H39B H 0.960551 0.399485 0.031436 0.096 Uiso 1 1 calc R U . . .
H39C H 0.996377 0.324407 0.065397 0.096 Uiso 1 1 calc R U . . .
C5 C 0.5760(6) -0.0438(5) 0.4009(6) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.529044 -0.096011 0.403506 0.063 Uiso 1 1 calc R U . . .
H5B H 0.551257 -0.051988 0.338467 0.063 Uiso 1 1 calc R U . . .
C41 C 0.7010(8) -0.0685(7) 0.5078(6) 0.067(3) Uani 1 1 d . . . . .
H41A H 0.655480 -0.131749 0.494884 0.080 Uiso 1 1 calc R U . . .
H41B H 0.690206 -0.018372 0.552238 0.080 Uiso 1 1 calc R U . . .
C21 C 0.9651(6) 0.3831(5) 0.5498(6) 0.056(2) Uani 1 1 d . . . . .
H21A H 1.009081 0.441860 0.553208 0.068 Uiso 1 1 calc R U . . .
H21B H 0.984972 0.387577 0.610951 0.068 Uiso 1 1 calc R U . . .
C43 C 0.8068(8) -0.0646(7) 0.5477(7) 0.066(2) Uani 1 1 d . . . . .
H43A H 0.818079 -0.078342 0.600598 0.079 Uiso 1 1 calc R U . . .
H43B H 0.819050 -0.113994 0.503869 0.079 Uiso 1 1 calc R U . . .
C11 C 0.7289(8) 0.1402(7) -0.2449(7) 0.071(3) Uani 1 1 d . . . . .
H11A H 0.711043 0.069507 -0.267137 0.085 Uiso 1 1 calc R U . . .
H11B H 0.679658 0.158899 -0.223078 0.085 Uiso 1 1 calc R U . . .
C45 C 1.0872(6) 0.2686(6) 0.6170(6) 0.070(3) Uani 1 1 d . . . . .
H45A H 1.157326 0.278051 0.651808 0.084 Uiso 1 1 calc R U . . .
H45B H 1.063721 0.308832 0.657485 0.084 Uiso 1 1 calc R U . . .
C23 C 0.8323(8) 0.1899(8) -0.1705(8) 0.081(3) Uani 1 1 d . . . . .
H23A H 0.829565 0.218400 -0.112041 0.097 Uiso 1 1 calc R U . . .
H23B H 0.869193 0.144665 -0.169408 0.097 Uiso 1 1 calc R U . . .
C47 C 0.8782(9) 0.2644(9) -0.1926(8) 0.095(4) Uani 1 1 d . . . . .
H47A H 0.950736 0.276864 -0.172599 0.115 Uiso 1 1 calc R U . . .
H47B H 0.868099 0.325046 -0.163282 0.115 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 0.0181 0.0091 '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 -0.9300 1.0051 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0584
1 0 -1 0.0406
0 -2 1 0.1746
0 2 -1 0.1633
0 -1 0 0.1689
0 1 0 0.1608
-9 2 0 0.0703
9 -2 0 0.0586
-2 -1 11 0.0246
3 1 -11 0.0313
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
As1 Ta1 Ta2 76.873(15) . . ?
As1 Ta1 As4 51.82(2) . . ?
As1 Ta1 As8 67.95(2) . . ?
As1 Ta1 As5 130.48(2) . . ?
As4 Ta1 Ta2 48.287(14) . . ?
As4 Ta1 As8 80.75(2) . . ?
As6 Ta1 Ta2 91.029(17) . . ?
As6 Ta1 As1 84.31(2) . . ?
As6 Ta1 As4 52.58(2) . . ?
As6 Ta1 As8 133.05(2) . . ?
As6 Ta1 As5 53.04(2) . . ?
As8 Ta1 Ta2 47.275(15) . . ?
As2 Ta1 Ta2 55.048(16) . . ?
As2 Ta1 As1 119.34(2) . . ?
As2 Ta1 As4 102.67(2) . . ?
As2 Ta1 As6 126.22(2) . . ?
As2 Ta1 As8 52.81(2) . . ?
As2 Ta1 As5 78.46(2) . . ?
As5 Ta1 Ta2 79.755(17) . . ?
As5 Ta1 As4 80.22(2) . . ?
As5 Ta1 As8 121.18(2) . . ?
C1 Ta1 Ta2 155.36(14) . . ?
C1 Ta1 As1 82.53(15) . . ?
C1 Ta1 As4 124.93(15) . . ?
C1 Ta1 As6 100.31(13) . . ?
C1 Ta1 As8 112.04(13) . . ?
C1 Ta1 As2 128.34(14) . . ?
C1 Ta1 As5 124.45(14) . . ?
C1 Ta1 C6 34.23(19) . . ?
C1 Ta1 C8 33.93(18) . . ?
C6 Ta1 Ta2 169.89(14) . . ?
C6 Ta1 As1 108.67(15) . . ?
C6 Ta1 As4 128.29(14) . . ?
C6 Ta1 As6 81.30(13) . . ?
C6 Ta1 As8 142.35(13) . . ?
C6 Ta1 As2 125.15(15) . . ?
C6 Ta1 As5 90.34(14) . . ?
C8 Ta1 Ta2 132.82(12) . . ?
C8 Ta1 As1 91.84(15) . . ?
C8 Ta1 As4 143.66(15) . . ?
C8 Ta1 As6 133.87(13) . . ?
C8 Ta1 As8 85.86(13) . . ?
C8 Ta1 As2 95.53(14) . . ?
C8 Ta1 As5 134.72(14) . . ?
C8 Ta1 C6 56.50(18) . . ?
C10 Ta1 Ta2 128.27(14) . . ?
C10 Ta1 As1 124.97(17) . . ?
C10 Ta1 As4 174.55(14) . . ?
C10 Ta1 As6 132.81(14) . . ?
C10 Ta1 As8 93.95(14) . . ?
C10 Ta1 As2 74.81(15) . . ?
C10 Ta1 As5 103.78(16) . . ?
C10 Ta1 C1 55.9(2) . . ?
C10 Ta1 C6 55.95(19) . . ?
C10 Ta1 C8 33.6(2) . . ?
C44 Ta1 Ta2 143.84(17) . . ?
C44 Ta1 As1 138.56(17) . . ?
C44 Ta1 As4 150.83(15) . . ?
C44 Ta1 As6 98.41(14) . . ?
C44 Ta1 As8 127.61(14) . . ?
C44 Ta1 As2 92.34(15) . . ?
C44 Ta1 As5 78.47(17) . . ?
C44 Ta1 C1 56.2(2) . . ?
C44 Ta1 C6 33.1(2) . . ?
C44 Ta1 C8 56.8(2) . . ?
C44 Ta1 C10 34.6(2) . . ?
As4 Ta2 Ta1 53.858(16) . . ?
As4 Ta2 As2 102.75(2) . . ?
As4 Ta2 As3 126.55(2) . . ?
As4 Ta2 As7 78.36(2) . . ?
As8 Ta2 Ta1 54.436(15) . . ?
As8 Ta2 As4 90.30(2) . . ?
As8 Ta2 As2 53.19(2) . . ?
As8 Ta2 As3 102.66(2) . . ?
As8 Ta2 As7 129.64(2) . . ?
As2 Ta2 Ta1 49.556(15) . . ?
As3 Ta2 Ta1 92.937(18) . . ?
As3 Ta2 As2 53.61(2) . . ?
As3 Ta2 As7 53.43(2) . . ?
As7 Ta2 Ta1 80.729(17) . . ?
As7 Ta2 As2 81.50(2) . . ?
C24 Ta2 Ta1 123.42(14) . . ?
C24 Ta2 As4 98.01(14) . . ?
C24 Ta2 As8 82.29(14) . . ?
C24 Ta2 As2 130.20(14) . . ?
C24 Ta2 As3 134.76(14) . . ?
C24 Ta2 As7 147.47(14) . . ?
C24 Ta2 C40 33.5(2) . . ?
C24 Ta2 C48 33.7(2) . . ?
C24 Ta2 C3 56.2(2) . . ?
C24 Ta2 C7 55.7(2) . . ?
C40 Ta2 Ta1 125.54(15) . . ?
C40 Ta2 As4 78.02(14) . . ?
C40 Ta2 As8 108.99(16) . . ?
C40 Ta2 As2 161.96(16) . . ?
C40 Ta2 As3 139.81(15) . . ?
C40 Ta2 As7 115.99(16) . . ?
C40 Ta2 C48 56.1(2) . . ?
C40 Ta2 C3 33.8(2) . . ?
C48 Ta2 Ta1 143.60(15) . . ?
C48 Ta2 As4 131.05(16) . . ?
C48 Ta2 As8 89.56(15) . . ?
C48 Ta2 As2 115.70(14) . . ?
C48 Ta2 As3 101.07(16) . . ?
C48 Ta2 As7 134.14(16) . . ?
C3 Ta2 Ta1 148.74(15) . . ?
C3 Ta2 As4 94.96(15) . . ?
C3 Ta2 As8 138.48(17) . . ?
C3 Ta2 As2 159.21(17) . . ?
C3 Ta2 As3 106.78(17) . . ?
C3 Ta2 As7 91.65(16) . . ?
C3 Ta2 C48 56.7(2) . . ?
C7 Ta2 Ta1 177.00(15) . . ?
C7 Ta2 As4 128.60(15) . . ?
C7 Ta2 As8 122.81(17) . . ?
C7 Ta2 As2 128.30(15) . . ?
C7 Ta2 As3 86.53(17) . . ?
C7 Ta2 As7 101.27(18) . . ?
C7 Ta2 C40 55.7(2) . . ?
C7 Ta2 C48 33.9(2) . . ?
C7 Ta2 C3 33.9(2) . . ?
As1 As1 Ta1 108.14(4) 2_665 . ?
As4 As1 Ta1 64.97(2) . . ?
As4 As1 As1 97.99(4) . 2_665 ?
Ta2 As4 Ta1 77.855(19) . . ?
As1 As4 Ta1 63.21(2) . . ?
As1 As4 Ta2 100.32(3) . . ?
As6 As4 Ta1 61.13(2) . . ?
As6 As4 Ta2 120.55(3) . . ?
As6 As4 As1 97.38(3) . . ?
As4 As6 Ta1 66.29(2) . . ?
As4 As6 As5 95.03(3) . . ?
As5 As6 Ta1 65.23(2) . . ?
Ta2 As8 Ta1 78.289(19) . . ?
As2 As8 Ta1 60.44(2) . . ?
As2 As8 Ta2 70.31(3) . . ?
Ta1 As2 Ta2 75.396(18) . . ?
As8 As2 Ta1 66.75(2) . . ?
As8 As2 Ta2 56.50(2) . . ?
As8 As2 As3 109.66(3) . . ?
As3 As2 Ta1 116.70(3) . . ?
As3 As2 Ta2 57.89(2) . . ?
As6 As5 Ta1 61.73(2) . . ?
As6 As5 As7 99.05(4) . . ?
As7 As5 Ta1 99.87(3) . . ?
As2 As3 Ta2 68.50(3) . . ?
As7 As3 Ta2 66.03(3) . . ?
As7 As3 As2 96.97(3) . . ?
As5 As7 Ta2 99.34(3) . . ?
As3 As7 Ta2 60.54(2) . . ?
As3 As7 As5 100.27(4) . . ?
O1 K1 O5 115.67(15) . . ?
O1 K1 N1 60.13(15) . . ?
O1 K1 N2 119.57(18) . . ?
O4 K1 O1 59.91(14) . . ?
O4 K1 O6 116.04(17) . . ?
O4 K1 O7 97.46(16) . . ?
O4 K1 O2 135.11(17) . . ?
O4 K1 O5 95.95(17) . . ?
O4 K1 N1 119.33(16) . . ?
O4 K1 N2 60.72(18) . . ?
O6 K1 O1 94.62(15) . . ?
O6 K1 O7 60.60(16) . . ?
O6 K1 O2 102.51(17) . . ?
O6 K1 O5 144.46(17) . . ?
O6 K1 N1 61.13(16) . . ?
O6 K1 N2 120.69(17) . . ?
O7 K1 O1 136.64(17) . . ?
O7 K1 O2 122.04(17) . . ?
O7 K1 O5 102.24(16) . . ?
O7 K1 N1 120.13(18) . . ?
O7 K1 N2 61.50(18) . . ?
O2 K1 O1 96.52(16) . . ?
O2 K1 O5 58.10(18) . . ?
O2 K1 N1 60.50(18) . . ?
O2 K1 N2 117.98(19) . . ?
O5 K1 N1 117.25(18) . . ?
O5 K1 N2 61.02(18) . . ?
N2 K1 N1 178.10(19) . . ?
C34 O1 K1 107.2(4) . . ?
C42 O1 K1 118.7(4) . . ?
C42 O1 C34 110.7(6) . . ?
C30 O4 K1 119.6(4) . . ?
C30 O4 C13 112.2(6) . . ?
C13 O4 K1 121.8(4) . . ?
C33 O6 K1 117.9(5) . . ?
C37 O6 K1 115.3(5) . . ?
C37 O6 C33 110.1(6) . . ?
C27 O7 K1 113.3(4) . . ?
C27 O7 C35 111.4(6) . . ?
C35 O7 K1 116.7(4) . . ?
C2 O2 K1 117.7(5) . . ?
C2 O2 C43 111.6(7) . . ?
C43 O2 K1 118.6(5) . . ?
C9 O5 K1 116.9(5) . . ?
C45 O5 K1 113.8(4) . . ?
C45 O5 C9 110.2(7) . . ?
C31 N1 K1 109.2(4) . . ?
C31 N1 C5 109.7(6) . . ?
C31 N1 C41 110.9(6) . . ?
C5 N1 K1 108.8(4) . . ?
C41 N1 K1 108.5(5) . . ?
C41 N1 C5 109.7(7) . . ?
Ta1 C1 H1 117.1 . . ?
C6 C1 Ta1 74.8(3) . . ?
C6 C1 H1 125.4 . . ?
C8 C1 Ta1 74.5(3) . . ?
C8 C1 H1 125.4 . . ?
C8 C1 C6 109.1(5) . . ?
C15 N2 K1 109.4(4) . . ?
C15 N2 C17 109.8(7) . . ?
C15 N2 C21 110.2(7) . . ?
C17 N2 K1 109.3(5) . . ?
C21 N2 K1 108.3(5) . . ?
C21 N2 C17 109.8(6) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C20 C4 H4A 109.5 . . ?
C20 C4 H4B 109.5 . . ?
C20 C4 H4C 109.5 . . ?
C11 O3 C19 109.5(8) . . ?
C1 C6 Ta1 71.0(3) . . ?
C1 C6 C36 124.2(6) . . ?
C36 C6 Ta1 138.9(4) . . ?
C44 C6 Ta1 71.0(3) . . ?
C44 C6 C1 107.0(5) . . ?
C44 C6 C36 125.7(6) . . ?
C1 C8 Ta1 71.5(3) . . ?
C1 C8 C20 124.5(6) . . ?
C10 C8 Ta1 71.3(3) . . ?
C10 C8 C1 106.2(5) . . ?
C10 C8 C20 126.7(5) . . ?
C20 C8 Ta1 136.4(4) . . ?
Ta1 C10 H10 118.5 . . ?
C8 C10 Ta1 75.2(3) . . ?
C8 C10 H10 125.4 . . ?
C8 C10 C44 109.1(6) . . ?
C44 C10 Ta1 72.7(3) . . ?
C44 C10 H10 125.4 . . ?
C16 C12 C28 110.7(5) . . ?
C16 C12 C48 111.0(5) . . ?
C16 C12 C29 108.7(6) . . ?
C28 C12 C29 108.1(6) . . ?
C48 C12 C28 111.0(5) . . ?
C48 C12 C29 107.1(5) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C14 H14A 109.5 . . ?
C20 C14 H14B 109.5 . . ?
C20 C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C36 C18 H18A 109.5 . . ?
C36 C18 H18B 109.5 . . ?
C36 C18 H18C 109.5 . . ?
C4 C20 C26 107.8(5) . . ?
C8 C20 C4 110.6(6) . . ?
C8 C20 C14 112.9(5) . . ?
C8 C20 C26 106.3(5) . . ?
C14 C20 C4 110.3(5) . . ?
C14 C20 C26 108.8(6) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C22 H22A 109.5 . . ?
C32 C22 H22B 109.5 . . ?
C32 C22 H22C 109.5 . . ?
Ta2 C24 H24 118.4 . . ?
C40 C24 Ta2 73.6(4) . . ?
C40 C24 H24 125.3 . . ?
C40 C24 C48 109.4(6) . . ?
C48 C24 Ta2 74.5(4) . . ?
C48 C24 H24 125.3 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C28 H28A 109.5 . . ?
C12 C28 H28B 109.5 . . ?
C12 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C30 H30A 109.9 . . ?
O4 C30 H30B 109.9 . . ?
O4 C30 C34 109.1(6) . . ?
H30A C30 H30B 108.3 . . ?
C34 C30 H30A 109.9 . . ?
C34 C30 H30B 109.9 . . ?
C22 C32 C38 109.2(7) . . ?
C22 C32 C3 113.6(6) . . ?
C22 C32 C39 109.7(7) . . ?
C38 C32 C39 107.4(6) . . ?
C3 C32 C38 111.4(6) . . ?
C3 C32 C39 105.3(6) . . ?
O1 C34 C30 108.6(6) . . ?
O1 C34 H34A 110.0 . . ?
O1 C34 H34B 110.0 . . ?
C30 C34 H34A 110.0 . . ?
C30 C34 H34B 110.0 . . ?
H34A C34 H34B 108.3 . . ?
C6 C36 C18 112.0(6) . . ?
C6 C36 C25 104.3(5) . . ?
C18 C36 C25 107.1(6) . . ?
C46 C36 C6 114.2(5) . . ?
C46 C36 C18 110.9(6) . . ?
C46 C36 C25 107.7(6) . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Ta2 C40 H40 119.8 . . ?
C24 C40 Ta2 72.8(3) . . ?
C24 C40 H40 125.6 . . ?
C24 C40 C3 108.8(5) . . ?
C3 C40 Ta2 73.6(4) . . ?
C3 C40 H40 125.6 . . ?
O1 C42 H42A 110.0 . . ?
O1 C42 H42B 110.0 . . ?
O1 C42 C31 108.5(6) . . ?
H42A C42 H42B 108.4 . . ?
C31 C42 H42A 110.0 . . ?
C31 C42 H42B 110.0 . . ?
Ta1 C44 H44 117.5 . . ?
C6 C44 Ta1 75.9(4) . . ?
C6 C44 C10 108.4(6) . . ?
C6 C44 H44 125.8 . . ?
C10 C44 Ta1 72.7(3) . . ?
C10 C44 H44 125.8 . . ?
C36 C46 H46A 109.5 . . ?
C36 C46 H46B 109.5 . . ?
C36 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C12 C48 Ta2 128.6(4) . . ?
C24 C48 Ta2 71.8(3) . . ?
C24 C48 C12 128.3(6) . . ?
C24 C48 C7 105.8(5) . . ?
C7 C48 Ta2 72.0(4) . . ?
C7 C48 C12 125.1(6) . . ?
C32 C3 Ta2 132.1(5) . . ?
C40 C3 Ta2 72.6(3) . . ?
C40 C3 C32 126.4(6) . . ?
C40 C3 C7 106.2(6) . . ?
C7 C3 Ta2 72.5(3) . . ?
C7 C3 C32 125.5(6) . . ?
C36 C25 H25A 109.5 . . ?
C36 C25 H25B 109.5 . . ?
C36 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C13 H13A 110.2 . . ?
O4 C13 H13B 110.2 . . ?
O4 C13 C15 107.4(6) . . ?
H13A C13 H13B 108.5 . . ?
C15 C13 H13A 110.2 . . ?
C15 C13 H13B 110.2 . . ?
O7 C27 H27A 110.0 . . ?
O7 C27 H27B 110.0 . . ?
O7 C27 C37 108.7(7) . . ?
H27A C27 H27B 108.3 . . ?
C37 C27 H27A 110.0 . . ?
C37 C27 H27B 110.0 . . ?
Ta2 C7 H7 118.9 . . ?
C48 C7 Ta2 74.1(4) . . ?
C48 C7 H7 125.1 . . ?
C3 C7 Ta2 73.6(4) . . ?
C3 C7 C48 109.7(6) . . ?
C3 C7 H7 125.1 . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C15 C13 115.1(7) . . ?
N2 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
C13 C15 H15A 108.5 . . ?
C13 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N1 C31 C42 114.0(6) . . ?
N1 C31 H31A 108.7 . . ?
N1 C31 H31B 108.7 . . ?
C42 C31 H31A 108.7 . . ?
C42 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O2 C2 H2A 109.8 . . ?
O2 C2 H2B 109.8 . . ?
O2 C2 C9 109.5(7) . . ?
H2A C2 H2B 108.2 . . ?
C9 C2 H2A 109.8 . . ?
C9 C2 H2B 109.8 . . ?
O6 C33 H33A 110.1 . . ?
O6 C33 H33B 110.1 . . ?
O6 C33 C5 108.1(6) . . ?
H33A C33 H33B 108.4 . . ?
C5 C33 H33A 110.1 . . ?
C5 C33 H33B 110.1 . . ?
N2 C17 H17A 108.8 . . ?
N2 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C45 C17 N2 114.0(8) . . ?
C45 C17 H17A 108.8 . . ?
C45 C17 H17B 108.8 . . ?
O7 C35 H35A 109.7 . . ?
O7 C35 H35B 109.7 . . ?
O7 C35 C21 109.7(6) . . ?
H35A C35 H35B 108.2 . . ?
C21 C35 H35A 109.7 . . ?
C21 C35 H35B 109.7 . . ?
O5 C9 C2 108.8(6) . . ?
O5 C9 H9A 109.9 . . ?
O5 C9 H9B 109.9 . . ?
C2 C9 H9A 109.9 . . ?
C2 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O6 C37 C27 109.5(7) . . ?
O6 C37 H37A 109.8 . . ?
O6 C37 H37B 109.8 . . ?
C27 C37 H37A 109.8 . . ?
C27 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
O3 C19 H19A 111.2 . . ?
O3 C19 H19B 111.2 . . ?
O3 C19 C47 102.9(8) . . ?
H19A C19 H19B 109.1 . . ?
C47 C19 H19A 111.2 . . ?
C47 C19 H19B 111.2 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C5 C33 114.6(7) . . ?
N1 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
C33 C5 H5A 108.6 . . ?
C33 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N1 C41 H41A 108.7 . . ?
N1 C41 H41B 108.7 . . ?
N1 C41 C43 114.3(8) . . ?
H41A C41 H41B 107.6 . . ?
C43 C41 H41A 108.7 . . ?
C43 C41 H41B 108.7 . . ?
N2 C21 C35 114.0(6) . . ?
N2 C21 H21A 108.8 . . ?
N2 C21 H21B 108.8 . . ?
C35 C21 H21A 108.8 . . ?
C35 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O2 C43 C41 109.7(7) . . ?
O2 C43 H43A 109.7 . . ?
O2 C43 H43B 109.7 . . ?
C41 C43 H43A 109.7 . . ?
C41 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
O3 C11 H11A 110.0 . . ?
O3 C11 H11B 110.0 . . ?
O3 C11 C23 108.4(8) . . ?
H11A C11 H11B 108.4 . . ?
C23 C11 H11A 110.0 . . ?
C23 C11 H11B 110.0 . . ?
O5 C45 C17 109.7(7) . . ?
O5 C45 H45A 109.7 . . ?
O5 C45 H45B 109.7 . . ?
C17 C45 H45A 109.7 . . ?
C17 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C11 C23 H23A 111.1 . . ?
C11 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
C47 C23 C11 103.1(9) . . ?
C47 C23 H23A 111.1 . . ?
C47 C23 H23B 111.1 . . ?
C19 C47 H47A 110.5 . . ?
C19 C47 H47B 110.5 . . ?
C23 C47 C19 106.4(9) . . ?
C23 C47 H47A 110.5 . . ?
C23 C47 H47B 110.5 . . ?
H47A C47 H47B 108.6 . . ?
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 Ta2 3.3536(4) . ?
Ta1 As1 2.7294(7) . ?
Ta1 As4 2.7703(7) . ?
Ta1 As6 2.6495(7) . ?
Ta1 As8 2.7861(7) . ?
Ta1 As2 2.6375(7) . ?
Ta1 As5 2.7314(8) . ?
Ta1 C1 2.431(5) . ?
Ta1 C6 2.482(5) . ?
Ta1 C8 2.470(5) . ?
Ta1 C10 2.419(6) . ?
Ta1 C44 2.419(6) . ?
Ta2 As4 2.5608(7) . ?
Ta2 As8 2.5160(7) . ?
Ta2 As2 2.8405(7) . ?
Ta2 As3 2.5859(8) . ?
Ta2 As7 2.7140(8) . ?
Ta2 C24 2.430(6) . ?
Ta2 C40 2.440(6) . ?
Ta2 C48 2.465(6) . ?
Ta2 C3 2.452(6) . ?
Ta2 C7 2.438(6) . ?
As1 As1 2.4408(12) 2_665 ?
As1 As4 2.4035(10) . ?
As4 As6 2.4029(9) . ?
As6 As5 2.4039(11) . ?
As8 As2 2.4155(10) . ?
As2 As3 2.4578(10) . ?
As5 As7 2.4367(10) . ?
As3 As7 2.3855(10) . ?
K1 O1 2.865(5) . ?
K1 O4 2.740(5) . ?
K1 O6 2.807(5) . ?
K1 O7 2.825(5) . ?
K1 O2 2.865(6) . ?
K1 O5 2.883(6) . ?
K1 N1 2.969(6) . ?
K1 N2 2.954(7) . ?
O1 C34 1.425(8) . ?
O1 C42 1.411(8) . ?
O4 C30 1.410(8) . ?
O4 C13 1.426(8) . ?
O6 C33 1.433(9) . ?
O6 C37 1.427(9) . ?
O7 C27 1.427(10) . ?
O7 C35 1.435(9) . ?
O2 C2 1.411(10) . ?
O2 C43 1.431(11) . ?
O5 C9 1.435(10) . ?
O5 C45 1.413(10) . ?
N1 C31 1.458(8) . ?
N1 C5 1.473(10) . ?
N1 C41 1.462(10) . ?
C1 H1 0.9500 . ?
C1 C6 1.446(8) . ?
C1 C8 1.430(8) . ?
N2 C15 1.447(11) . ?
N2 C17 1.489(10) . ?
N2 C21 1.463(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C20 1.538(9) . ?
O3 C19 1.446(11) . ?
O3 C11 1.420(11) . ?
C6 C36 1.519(8) . ?
C6 C44 1.396(9) . ?
C8 C10 1.413(9) . ?
C8 C20 1.514(8) . ?
C10 H10 0.9500 . ?
C10 C44 1.440(8) . ?
C12 C16 1.523(9) . ?
C12 C28 1.536(9) . ?
C12 C48 1.525(8) . ?
C12 C29 1.539(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C20 1.520(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C36 1.530(10) . ?
C20 C26 1.546(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C32 1.518(12) . ?
C24 H24 0.9500 . ?
C24 C40 1.405(8) . ?
C24 C48 1.419(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C34 1.483(10) . ?
C32 C38 1.536(10) . ?
C32 C3 1.528(9) . ?
C32 C39 1.573(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 C46 1.510(10) . ?
C36 C25 1.544(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C3 1.422(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C31 1.519(10) . ?
C44 H44 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 C7 1.431(9) . ?
C3 C7 1.425(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C15 1.526(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C37 1.507(12) . ?
C7 H7 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C9 1.501(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C5 1.513(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C45 1.479(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C21 1.503(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C47 1.516(15) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C43 1.505(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C23 1.509(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C47 1.459(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
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
Ta1 C1 C6 C36 136.8(6) . . . . ?
Ta1 C1 C6 C44 -62.3(4) . . . . ?
Ta1 C1 C8 C10 63.3(4) . . . . ?
Ta1 C1 C8 C20 -134.2(5) . . . . ?
Ta1 C6 C36 C18 -64.8(9) . . . . ?
Ta1 C6 C36 C46 62.4(9) . . . . ?
Ta1 C6 C36 C25 179.7(6) . . . . ?
Ta1 C6 C44 C10 -66.0(4) . . . . ?
Ta1 C8 C10 C44 65.3(4) . . . . ?
Ta1 C8 C20 C4 77.8(7) . . . . ?
Ta1 C8 C20 C14 -46.3(8) . . . . ?
Ta1 C8 C20 C26 -165.4(5) . . . . ?
Ta1 C10 C44 C6 68.2(4) . . . . ?
Ta2 C24 C40 C3 65.3(4) . . . . ?
Ta2 C24 C48 C12 125.3(6) . . . . ?
Ta2 C24 C48 C7 -64.4(4) . . . . ?
Ta2 C40 C3 C32 -130.0(6) . . . . ?
Ta2 C40 C3 C7 65.2(4) . . . . ?
Ta2 C48 C7 C3 -65.5(5) . . . . ?
Ta2 C3 C7 C48 65.8(5) . . . . ?
K1 O1 C34 C30 61.4(5) . . . . ?
K1 O1 C42 C31 -43.1(7) . . . . ?
K1 O4 C30 C34 33.9(7) . . . . ?
K1 O4 C13 C15 -43.1(8) . . . . ?
K1 O6 C33 C5 -48.0(9) . . . . ?
K1 O6 C37 C27 45.5(10) . . . . ?
K1 O7 C27 C37 51.8(7) . . . . ?
K1 O7 C35 C21 -44.4(8) . . . . ?
K1 O2 C2 C9 47.7(8) . . . . ?
K1 O2 C43 C41 -38.4(9) . . . . ?
K1 O5 C9 C2 46.1(8) . . . . ?
K1 O5 C45 C17 -52.2(9) . . . . ?
K1 N1 C31 C42 -49.8(8) . . . . ?
K1 N1 C5 C33 -45.2(8) . . . . ?
K1 N1 C41 C43 -52.0(8) . . . . ?
K1 N2 C15 C13 -44.9(7) . . . . ?
K1 N2 C17 C45 -44.1(8) . . . . ?
K1 N2 C21 C35 -48.8(9) . . . . ?
O1 C42 C31 N1 64.0(8) . . . . ?
O4 C30 C34 O1 -65.3(7) . . . . ?
O4 C13 C15 N2 59.1(9) . . . . ?
O6 C33 C5 N1 63.8(10) . . . . ?
O7 C27 C37 O6 -65.4(10) . . . . ?
O7 C35 C21 N2 64.9(10) . . . . ?
O2 C2 C9 O5 -61.1(9) . . . . ?
N1 C41 C43 O2 62.7(10) . . . . ?
C1 C6 C36 C18 -165.1(6) . . . . ?
C1 C6 C36 C46 -38.0(9) . . . . ?
C1 C6 C36 C25 79.4(8) . . . . ?
C1 C6 C44 Ta1 62.3(4) . . . . ?
C1 C6 C44 C10 -3.8(6) . . . . ?
C1 C8 C10 Ta1 -63.5(4) . . . . ?
C1 C8 C10 C44 1.8(6) . . . . ?
C1 C8 C20 C4 177.3(5) . . . . ?
C1 C8 C20 C14 53.2(8) . . . . ?
C1 C8 C20 C26 -66.0(8) . . . . ?
N2 C17 C45 O5 67.3(10) . . . . ?
O3 C19 C47 C23 31.4(12) . . . . ?
O3 C11 C23 C47 14.9(13) . . . . ?
C6 C1 C8 Ta1 -67.4(4) . . . . ?
C6 C1 C8 C10 -4.2(6) . . . . ?
C6 C1 C8 C20 158.4(5) . . . . ?
C8 C1 C6 Ta1 67.3(4) . . . . ?
C8 C1 C6 C36 -155.9(6) . . . . ?
C8 C1 C6 C44 5.0(6) . . . . ?
C8 C10 C44 Ta1 -66.9(4) . . . . ?
C8 C10 C44 C6 1.3(7) . . . . ?
C10 C8 C20 C4 -23.8(8) . . . . ?
C10 C8 C20 C14 -147.9(6) . . . . ?
C10 C8 C20 C26 92.9(7) . . . . ?
C12 C48 C7 Ta2 -125.0(6) . . . . ?
C12 C48 C7 C3 169.4(6) . . . . ?
C16 C12 C48 Ta2 85.1(7) . . . . ?
C16 C12 C48 C24 -11.8(9) . . . . ?
C16 C12 C48 C7 179.6(6) . . . . ?
C20 C8 C10 Ta1 134.5(5) . . . . ?
C20 C8 C10 C44 -160.2(5) . . . . ?
C22 C32 C3 Ta2 70.1(8) . . . . ?
C22 C32 C3 C40 169.7(6) . . . . ?
C22 C32 C3 C7 -28.3(10) . . . . ?
C24 C40 C3 Ta2 -64.8(4) . . . . ?
C24 C40 C3 C32 165.2(6) . . . . ?
C24 C40 C3 C7 0.4(7) . . . . ?
C24 C48 C7 Ta2 64.3(4) . . . . ?
C24 C48 C7 C3 -1.2(7) . . . . ?
C28 C12 C48 Ta2 -38.5(8) . . . . ?
C28 C12 C48 C24 -135.5(7) . . . . ?
C28 C12 C48 C7 56.0(8) . . . . ?
C30 O4 C13 C15 165.2(6) . . . . ?
C32 C3 C7 Ta2 129.7(7) . . . . ?
C32 C3 C7 C48 -164.4(6) . . . . ?
C34 O1 C42 C31 -167.5(6) . . . . ?
C36 C6 C44 Ta1 -137.2(6) . . . . ?
C36 C6 C44 C10 156.7(6) . . . . ?
C38 C32 C3 Ta2 -53.7(9) . . . . ?
C38 C32 C3 C40 45.9(9) . . . . ?
C38 C32 C3 C7 -152.2(7) . . . . ?
C40 C24 C48 Ta2 65.9(4) . . . . ?
C40 C24 C48 C12 -168.8(6) . . . . ?
C40 C24 C48 C7 1.5(7) . . . . ?
C40 C3 C7 Ta2 -65.3(4) . . . . ?
C40 C3 C7 C48 0.5(7) . . . . ?
C42 O1 C34 C30 -167.8(5) . . . . ?
C44 C6 C36 C18 37.6(9) . . . . ?
C44 C6 C36 C46 164.7(6) . . . . ?
C44 C6 C36 C25 -77.9(8) . . . . ?
C48 C24 C40 Ta2 -66.5(4) . . . . ?
C48 C24 C40 C3 -1.2(7) . . . . ?
C13 O4 C30 C34 -173.7(6) . . . . ?
C27 O7 C35 C21 -176.7(7) . . . . ?
C29 C12 C48 Ta2 -156.3(5) . . . . ?
C29 C12 C48 C24 106.7(8) . . . . ?
C29 C12 C48 C7 -61.8(9) . . . . ?
C15 N2 C17 C45 -164.1(7) . . . . ?
C15 N2 C21 C35 70.9(9) . . . . ?
C31 N1 C5 C33 -164.5(7) . . . . ?
C31 N1 C41 C43 67.9(9) . . . . ?
C2 O2 C43 C41 179.9(7) . . . . ?
C33 O6 C37 C27 -178.0(8) . . . . ?
C17 N2 C15 C13 75.1(8) . . . . ?
C17 N2 C21 C35 -168.1(8) . . . . ?
C35 O7 C27 C37 -174.2(6) . . . . ?
C9 O5 C45 C17 174.2(7) . . . . ?
C37 O6 C33 C5 176.8(8) . . . . ?
C19 O3 C11 C23 4.9(11) . . . . ?
C39 C32 C3 Ta2 -169.9(6) . . . . ?
C39 C32 C3 C40 -70.3(9) . . . . ?
C39 C32 C3 C7 91.7(9) . . . . ?
C5 N1 C31 C42 69.3(8) . . . . ?
C5 N1 C41 C43 -170.7(7) . . . . ?
C41 N1 C31 C42 -169.3(7) . . . . ?
C41 N1 C5 C33 73.4(8) . . . . ?
C21 N2 C15 C13 -163.9(6) . . . . ?
C21 N2 C17 C45 74.6(9) . . . . ?
C43 O2 C2 C9 -170.2(7) . . . . ?
C11 O3 C19 C47 -21.9(10) . . . . ?
C11 C23 C47 C19 -28.2(13) . . . . ?
C45 O5 C9 C2 178.1(7) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0372 0.0545 0.9291 -0.0144 -0.0821 -0.0832
1.0372 -0.0545 -0.9291 0.0144 0.0821 0.0832
-0.0421 -1.9816 1.1160 0.0288 -0.1687 0.1044
0.0421 1.9816 -1.1160 -0.0288 0.1687 -0.1044
0.0129 -1.0253 0.0602 0.0621 -0.0680 0.0614
-0.0129 1.0253 -0.0602 -0.0621 0.0680 -0.0614
-9.1087 1.8126 -0.1514 0.5846 -0.3536 -0.7302
9.1908 -2.1783 0.0632 -0.5578 0.3371 0.7585
-2.3316 -1.0003 10.9051 -0.8062 -0.5550 -0.2049
2.6600 1.3198 -10.9383 0.7630 0.5941 0.2087
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 -0.770 -0.756 -0.770 985.0 143.2 '4 C4H8O'
