#------------------------------------------------------------------------------
#$Date: 2022-07-26 03:28:16 +0300 (Tue, 26 Jul 2022) $
#$Revision: 276933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/16/7061661.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_7061661
loop_
_publ_author_name
'Zhang, Xin'
'Prior, Timothy J.'
'Redshaw, Carl'
_publ_section_title
;
 Niobium and Tantalum complexes derived from the acids Ph2C(X)CO2H (X =
 OH, NH2): synthesis, structure and ROP capability
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14146
_journal_page_last               14154
_journal_paper_doi               10.1039/D2NJ02527B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C72 H80 O22 Ta4, 0.5[CH3CN]'
_chemical_formula_sum            'C73 H81.5 N0.5 O22 Ta4'
_chemical_formula_weight         2041.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2022-02-04 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.593(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2617(4)
_cell_length_b                   14.3187(2)
_cell_length_c                   25.8451(8)
_cell_measurement_reflns_used    56281
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.5280
_cell_measurement_theta_min      1.8260
_cell_volume                     7491.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  -7.00   0.50    0.40    --  -18.74 119.00 -17.00  132
  2  ω     13.00  76.00   0.50    0.40    --   21.24-119.00-101.00  126
  3  ω     22.00  63.00   0.50    0.40    --  -18.74  19.00-150.00   82
  4  ω     22.00  63.00   0.50    0.40    --  -18.74  19.00 -60.00   82
  5  ω    -16.00  63.00   0.50    0.40    --  -18.74  38.00  90.00  158
  6  ω     22.00  63.00   0.50    0.40    --  -18.74  19.00-180.00   82
  7  ω     22.00  63.00   0.50    0.40    --  -18.74  19.00  30.00   82
  8  ω     22.00  63.00   0.50    0.40    --  -18.74  19.00 -30.00   82
  9  ω      0.00  65.00   0.50    0.40    --   21.24 -99.00   0.00  130
 10  ω      0.00  65.00   0.50    0.40    --   21.24 -99.00 -90.00  130
 11  ω    -56.00   6.00   0.50    0.40    --  -18.74 -57.00   0.00  124
 12  ω    -49.00   9.00   0.50    0.40    --   21.24 -59.00 -31.00  116
 13  ω    -54.00   6.00   0.50    0.40    --  -18.74 -57.00 150.00  120
 14  ω    -19.00   7.00   0.50    0.40    --  -18.74 -38.00-120.00   52
 15  ω   -103.00 -40.00   0.50    0.40    --  -18.74 -19.00 -60.00  126
 16  ω    -50.00   1.00   0.50    0.40    --  -18.74 -57.00-120.00  102
 17  ω   -100.00 -23.00   0.50    0.40    --  -18.74 -38.00-120.00  154
 18  ω    -29.00  -1.00   0.50    0.40    --   21.24 111.00-178.58   56
 19  ω     24.00 104.00   0.50    0.40    --   21.24  19.00  90.00  160
 20  ω     22.00  48.00   0.50    0.40    --   21.24  19.00-180.00   52
 21  ω     52.00 104.00   0.50    0.40    --   21.24  19.00-180.00  104
 22  ω    -10.00  53.00   0.50    0.40    --   21.24 -77.00 150.00  126
 23  ω     21.00  48.00   0.50    0.40    --   21.24 -59.00 -31.00   54
 24  ω     -6.00  62.00   0.50    0.40    --   21.24  57.00-150.00  136
 25  ω     22.00  96.00   0.50    0.40    --   21.24  19.00  90.00  148
 26  ω    -40.00 -14.00   0.50    0.40    --   21.24 131.00 127.75   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type
'Rigaku FRE+ equipped with Arc)Sec VHF Varimax confocal mirrors and an UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0127540000
_diffrn_orient_matrix_UB_12      -0.0249280000
_diffrn_orient_matrix_UB_13      -0.0165394000
_diffrn_orient_matrix_UB_21      0.0026866000
_diffrn_orient_matrix_UB_22      0.0423596000
_diffrn_orient_matrix_UB_23      -0.0128991000
_diffrn_orient_matrix_UB_31      0.0329964000
_diffrn_orient_matrix_UB_32      0.0061637000
_diffrn_orient_matrix_UB_33      0.0216886000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            104958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.733
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    5.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       prism
_exptl_crystal_F_000             3964
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9677
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0194
_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)+(0.0233P)²+20.1069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8869
_reflns_number_total             9677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02527b2.cif
_cod_data_source_block           2021ncs0504s
_cod_original_formula_sum        'C73 H81.50 N0.50 O22 Ta4'
_cod_database_code               7061661
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         (C14H12NO2)5Ta(OC2H5)5
_chemical_oxdiff_usercomment     dpgTa
_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   0.619
_shelx_estimated_absorpt_t_min   0.254
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C29 \\sim C30A-C29
 with sigma of 0.02
 C36A-C35A \\sim C36-C35
 with sigma of 0.02
 C34A-C33 \\sim C34-C33
 with sigma of 0.02
 C32A-C31 \\sim C32-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C33: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C29 \\sim C30A \\sim C30: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C32 \\sim C31 \\sim C32A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C35A \\sim C35: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C32A)
\\sim Ueq: with sigma of 0.0125 and sigma for terminal atoms of 0.025
Uanis(C36) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.0024 and sigma for terminal atoms of 0.0048
Uanis(C36) = Uanis(C36A)
Uanis(C34) = Uanis(C34A)
4. Rigid body (RIGU) restrains
 C33, O11, O12, C35, O10, C29, C30, C31, C32, C30A, C32A, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2)
 Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(2)
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C35A)=Sof(H35C)=Sof(H35D)=1-FVAR(3)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(3)
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(4)
 Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C29(H29C,H29D), C31(H31A,H31B), C31(H31C,H31D), C33(H33C,
 H33D), C33(H33A,H33B), C35(H35A,H35B), C35A(H35C,H35D)
6.b Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C30A(H30D,H30E,H30F), C32A(H32D,
 H32E,H32F), C34A(H34A,H34B,H34C), C34(H34D,H34E,H34F), C36(H36A,H36B,H36C),
 C36A(H36D,H36E,H36F)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_smtbx_masks_special_details
;
A solvent mask was employed to model a small amount of electron
density. This equates to partial filling of voids by CH3CN and
gives and overall formula of 0.5CH3CN for each four-Ta cluster
and hence 2 CH3CN extra in each unit cell. 
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.880
_oxdiff_exptl_absorpt_empirical_full_min 0.639
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ta2 Ta 0.41204(2) 0.50605(2) 0.24273(2) 0.01498(3) Uani 1 1 d . . . . .
Ta1 Ta 0.53083(2) 0.15493(2) 0.33010(2) 0.01669(3) Uani 1 1 d . . . . .
O1 O 0.47155(8) 0.27552(12) 0.30059(7) 0.0168(3) Uani 1 1 d . . . . .
O2 O 0.45738(8) 0.42238(12) 0.32166(7) 0.0186(3) Uani 1 1 d . . . . .
O3 O 0.55028(9) 0.23046(12) 0.39833(7) 0.0198(3) Uani 1 1 d . . . . .
O4 O 0.42187(8) 0.38352(12) 0.20028(7) 0.0163(3) Uani 1 1 d . . . . .
O5 O 0.38786(8) 0.23729(12) 0.17641(7) 0.0176(3) Uani 1 1 d . . . . .
O6 O 0.33157(8) 0.43420(12) 0.22572(7) 0.0176(3) Uani 1 1 d . . . . .
O7 O 0.500000 0.13253(17) 0.250000 0.0196(5) Uani 1 2 d S T P . .
O8 O 0.500000 0.52592(17) 0.250000 0.0187(5) Uani 1 2 d S T P . .
O9 O 0.46535(9) 0.08359(13) 0.33831(8) 0.0262(4) Uani 1 1 d . . . . .
O10 O 0.59936(9) 0.06948(12) 0.36364(7) 0.0222(4) Uani 1 1 d . . . . .
O11 O 0.37734(8) 0.57952(12) 0.17669(7) 0.0199(3) Uani 1 1 d . . . . .
O12 O 0.40270(9) 0.59111(13) 0.29301(7) 0.0232(4) Uani 1 1 d . . . . .
C1 C 0.47882(11) 0.34202(17) 0.33542(10) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.51603(12) 0.31342(17) 0.39868(10) 0.0180(4) Uani 1 1 d . . . . .
C3 C 0.46590(13) 0.28881(18) 0.42336(11) 0.0225(5) Uani 1 1 d . . . . .
C4 C 0.39802(14) 0.2975(2) 0.39327(12) 0.0299(6) Uani 1 1 d . . . . .
H4 H 0.380265 0.324054 0.356228 0.036 Uiso 1 1 calc R U . . .
C5 C 0.35568(17) 0.2671(3) 0.41753(14) 0.0414(8) Uani 1 1 d . . . . .
H5 H 0.309234 0.273382 0.396936 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3811(2) 0.2281(2) 0.47106(16) 0.0456(9) Uani 1 1 d . . . . .
H6 H 0.352176 0.206404 0.487059 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4487(2) 0.2206(2) 0.50153(16) 0.0477(9) Uani 1 1 d . . . . .
H7 H 0.466319 0.194832 0.538768 0.057 Uiso 1 1 calc R U . . .
C8 C 0.49095(17) 0.2507(2) 0.47781(14) 0.0360(7) Uani 1 1 d . . . . .
H8 H 0.537369 0.245283 0.498939 0.043 Uiso 1 1 calc R U . . .
C9 C 0.56433(12) 0.38916(18) 0.43310(10) 0.0190(5) Uani 1 1 d . . . . .
C10 C 0.54313(13) 0.46411(19) 0.45572(10) 0.0224(5) Uani 1 1 d . . . . .
H10 H 0.497860 0.469344 0.448755 0.027 Uiso 1 1 calc R U . . .
C11 C 0.58777(13) 0.5308(2) 0.48823(11) 0.0257(5) Uani 1 1 d . . . . .
H11 H 0.572944 0.581532 0.503550 0.031 Uiso 1 1 calc R U . . .
C12 C 0.65384(14) 0.5244(2) 0.49868(12) 0.0296(6) Uani 1 1 d . . . . .
H12 H 0.684398 0.570057 0.521363 0.036 Uiso 1 1 calc R U . . .
C13 C 0.67505(13) 0.4504(2) 0.47569(12) 0.0292(6) Uani 1 1 d . . . . .
H13 H 0.720298 0.445763 0.482502 0.035 Uiso 1 1 calc R U . . .
C14 C 0.63053(13) 0.3835(2) 0.44283(11) 0.0240(5) Uani 1 1 d . . . . .
H14 H 0.645309 0.333467 0.426917 0.029 Uiso 1 1 calc R U . . .
C15 C 0.38063(11) 0.31801(17) 0.19150(9) 0.0160(4) Uani 1 1 d . . . . .
C16 C 0.31709(11) 0.34739(17) 0.19787(10) 0.0177(5) Uani 1 1 d . . . . .
C17 C 0.29348(12) 0.28109(18) 0.23173(11) 0.0207(5) Uani 1 1 d . . . . .
C18 C 0.24208(15) 0.3145(2) 0.24420(14) 0.0334(6) Uani 1 1 d . . . . .
H18 H 0.225045 0.375438 0.232430 0.040 Uiso 1 1 calc R U . . .
C19 C 0.21581(16) 0.2593(2) 0.27359(14) 0.0381(7) Uani 1 1 d . . . . .
H19 H 0.180545 0.282376 0.281544 0.046 Uiso 1 1 calc R U . . .
C20 C 0.24033(14) 0.1711(2) 0.29139(12) 0.0302(6) Uani 1 1 d . . . . .
H20 H 0.222351 0.133574 0.311776 0.036 Uiso 1 1 calc R U . . .
C21 C 0.29122(14) 0.1378(2) 0.27938(12) 0.0292(6) Uani 1 1 d . . . . .
H21 H 0.308203 0.076867 0.291473 0.035 Uiso 1 1 calc R U . . .
C22 C 0.31802(13) 0.19270(19) 0.24959(11) 0.0246(5) Uani 1 1 d . . . . .
H22 H 0.353168 0.169193 0.241608 0.030 Uiso 1 1 calc R U . . .
C23 C 0.26168(12) 0.35873(19) 0.13762(11) 0.0210(5) Uani 1 1 d . . . . .
C24 C 0.23525(13) 0.4457(2) 0.11755(12) 0.0285(6) Uani 1 1 d . . . . .
H24 H 0.252544 0.499308 0.140641 0.034 Uiso 1 1 calc R U . . .
C25 C 0.18331(15) 0.4557(3) 0.06363(13) 0.0375(7) Uani 1 1 d . . . . .
H25 H 0.164875 0.515565 0.050576 0.045 Uiso 1 1 calc R U . . .
C26 C 0.15896(14) 0.3782(3) 0.02947(12) 0.0390(8) Uani 1 1 d . . . . .
H26 H 0.124114 0.384592 -0.007393 0.047 Uiso 1 1 calc R U . . .
C27 C 0.18560(16) 0.2915(3) 0.04926(14) 0.0449(9) Uani 1 1 d . . . . .
H27 H 0.169102 0.238164 0.025728 0.054 Uiso 1 1 calc R U . . .
C28 C 0.23635(15) 0.2813(2) 0.10329(13) 0.0364(7) Uani 1 1 d . . . . .
H28 H 0.253696 0.221073 0.116680 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4472(2) 0.0395(2) 0.37870(15) 0.0442(8) Uani 1 1 d D U . . .
H29A H 0.406288 0.068657 0.377467 0.053 Uiso 0.607(8) 1 calc R U P A 1
H29B H 0.482514 0.049192 0.417292 0.053 Uiso 0.607(8) 1 calc R U P A 1
H29C H 0.420071 0.084702 0.388696 0.053 Uiso 0.393(8) 1 calc R U P A 2
H29D H 0.417772 -0.013267 0.359037 0.053 Uiso 0.393(8) 1 calc R U P A 2
C30 C 0.4362(3) -0.0606(4) 0.3680(3) 0.057(2) Uani 0.607(8) 1 d D U P A 1
H30A H 0.423755 -0.088513 0.396742 0.086 Uiso 0.607(8) 1 calc R U P A 1
H30B H 0.400642 -0.070549 0.330084 0.086 Uiso 0.607(8) 1 calc R U P A 1
H30C H 0.476841 -0.090007 0.369894 0.086 Uiso 0.607(8) 1 calc R U P A 1
C31 C 0.66528(17) 0.0402(3) 0.38934(17) 0.0515(9) Uani 1 1 d D U . . .
H31A H 0.672137 0.001939 0.423258 0.062 Uiso 0.878(8) 1 calc R U P B 1
H31B H 0.694448 0.095504 0.402143 0.062 Uiso 0.878(8) 1 calc R U P B 1
H31C H 0.692893 0.084046 0.419451 0.062 Uiso 0.122(8) 1 calc R U P B 2
H31D H 0.684293 0.032671 0.361109 0.062 Uiso 0.122(8) 1 calc R U P B 2
C32 C 0.6834(3) -0.0153(4) 0.3496(3) 0.082(2) Uani 0.878(8) 1 d D U P B 1
H32A H 0.729734 -0.034725 0.368865 0.123 Uiso 0.878(8) 1 calc R U P B 1
H32B H 0.655133 -0.070739 0.337424 0.123 Uiso 0.878(8) 1 calc R U P B 1
H32C H 0.677427 0.022754 0.316325 0.123 Uiso 0.878(8) 1 calc R U P B 1
C33 C 0.39967(16) 0.6259(2) 0.14006(13) 0.0356(7) Uani 1 1 d D . . . .
H33C H 0.407026 0.580075 0.114620 0.043 Uiso 0.761(7) 1 calc R U P C 2
H33D H 0.442212 0.657336 0.162690 0.043 Uiso 0.761(7) 1 calc R U P C 2
H33A H 0.361572 0.635084 0.102918 0.043 Uiso 0.239(7) 1 calc R U P C 1
H33B H 0.431642 0.584929 0.133527 0.043 Uiso 0.239(7) 1 calc R U P C 1
C35 C 0.4103(3) 0.6243(4) 0.34731(19) 0.0347(11) Uani 0.738(6) 1 d D U P D 1
H35A H 0.404693 0.692932 0.346177 0.042 Uiso 0.738(6) 1 calc R U P D 1
H35B H 0.455076 0.609142 0.376228 0.042 Uiso 0.738(6) 1 calc R U P D 1
C30A C 0.4926(5) 0.0063(7) 0.4273(4) 0.045(2) Uani 0.393(8) 1 d D U P A 2
H30D H 0.470732 -0.021524 0.449598 0.068 Uiso 0.393(8) 1 calc R U P A 2
H30E H 0.519028 -0.041272 0.419124 0.068 Uiso 0.393(8) 1 calc R U P A 2
H30F H 0.521344 0.057387 0.448992 0.068 Uiso 0.393(8) 1 calc R U P A 2
C32A C 0.6579(16) -0.0535(17) 0.4141(14) 0.066(10) Uani 0.122(8) 1 d D U P B 2
H32D H 0.701486 -0.082409 0.433841 0.099 Uiso 0.122(8) 1 calc R U P B 2
H32E H 0.638006 -0.043748 0.441143 0.099 Uiso 0.122(8) 1 calc R U P B 2
H32F H 0.629489 -0.094629 0.383363 0.099 Uiso 0.122(8) 1 calc R U P B 2
C34A C 0.3498(3) 0.6967(4) 0.1052(2) 0.0601(14) Uani 0.761(7) 1 d D U P C 2
H34A H 0.365807 0.728629 0.079855 0.090 Uiso 0.761(7) 1 calc R U P C 2
H34B H 0.307903 0.665339 0.082505 0.090 Uiso 0.761(7) 1 calc R U P C 2
H34C H 0.343022 0.742453 0.130483 0.090 Uiso 0.761(7) 1 calc R U P C 2
C34 C 0.4308(9) 0.7161(10) 0.1599(7) 0.0601(14) Uani 0.239(7) 1 d D U P C 1
H34D H 0.444611 0.742667 0.131587 0.090 Uiso 0.239(7) 1 calc R U P C 1
H34E H 0.399341 0.758312 0.165378 0.090 Uiso 0.239(7) 1 calc R U P C 1
H34F H 0.469594 0.708026 0.196067 0.090 Uiso 0.239(7) 1 calc R U P C 1
C36 C 0.3596(2) 0.5790(4) 0.3627(2) 0.0452(11) Uani 0.738(6) 1 d D U P D 1
H36A H 0.364498 0.601501 0.400055 0.068 Uiso 0.738(6) 1 calc R U P D 1
H36B H 0.315362 0.594659 0.334081 0.068 Uiso 0.738(6) 1 calc R U P D 1
H36C H 0.365603 0.511106 0.364047 0.068 Uiso 0.738(6) 1 calc R U P D 1
C36A C 0.4226(7) 0.6736(10) 0.3765(6) 0.0452(11) Uani 0.262(6) 1 d D U P D 2
H36D H 0.410788 0.682500 0.408656 0.068 Uiso 0.262(6) 1 calc R U P D 2
H36E H 0.469295 0.656067 0.390644 0.068 Uiso 0.262(6) 1 calc R U P D 2
H36F H 0.415123 0.731850 0.354757 0.068 Uiso 0.262(6) 1 calc R U P D 2
C35A C 0.3805(6) 0.5972(10) 0.3385(5) 0.029(3) Uani 0.262(6) 1 d D U P D 2
H35C H 0.387602 0.537374 0.359380 0.035 Uiso 0.262(6) 1 calc R U P D 2
H35D H 0.333047 0.613694 0.323239 0.035 Uiso 0.262(6) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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
O4 Ta2 O2 85.62(6) . . ?
O6 Ta2 O2 86.91(7) . . ?
O6 Ta2 O4 74.38(6) . . ?
O8 Ta2 O2 86.23(6) . . ?
O8 Ta2 O4 81.50(8) . . ?
O8 Ta2 O6 155.35(8) . . ?
O11 Ta2 O2 177.41(7) . . ?
O11 Ta2 O4 94.88(7) . . ?
O11 Ta2 O6 95.67(7) . . ?
O11 Ta2 O8 91.32(7) . . ?
O12 Ta2 O2 81.43(7) . . ?
O12 Ta2 O4 165.48(7) . . ?
O12 Ta2 O6 98.29(8) . . ?
O12 Ta2 O8 104.04(8) . . ?
O12 Ta2 O11 98.35(8) . . ?
O1 Ta1 O5 86.86(6) . 2_655 ?
O3 Ta1 O1 75.19(7) . . ?
O3 Ta1 O5 83.87(7) . 2_655 ?
O7 Ta1 O1 81.84(8) . . ?
O7 Ta1 O3 155.60(9) . . ?
O7 Ta1 O5 86.79(6) . 2_655 ?
O9 Ta1 O1 95.07(7) . . ?
O9 Ta1 O3 95.19(8) . . ?
O9 Ta1 O5 177.58(7) . 2_655 ?
O9 Ta1 O7 94.92(7) . . ?
O9 Ta1 O10 96.60(8) . . ?
O10 Ta1 O1 166.23(7) . . ?
O10 Ta1 O3 96.45(7) . . ?
O10 Ta1 O5 81.31(7) . 2_655 ?
O10 Ta1 O7 104.37(8) . . ?
C1 O1 Ta1 118.64(15) . . ?
C1 O2 Ta2 137.73(16) . . ?
C2 O3 Ta1 123.54(14) . . ?
C15 O4 Ta2 118.75(15) . . ?
C15 O5 Ta1 136.66(15) . 2_655 ?
C16 O6 Ta2 125.14(14) . . ?
Ta1 O7 Ta1 160.74(14) . 2_655 ?
Ta2 O8 Ta2 162.86(14) 2_655 . ?
C29 O9 Ta1 143.7(2) . . ?
C31 O10 Ta1 155.6(2) . . ?
C33 O11 Ta2 138.65(18) . . ?
C35 O12 Ta2 155.2(2) . . ?
C35A O12 Ta2 141.3(6) . . ?
O1 C1 C2 113.8(2) . . ?
O2 C1 O1 124.8(2) . . ?
O2 C1 C2 121.4(2) . . ?
O3 C2 C1 105.55(18) . . ?
O3 C2 C3 107.2(2) . . ?
O3 C2 C9 110.49(19) . . ?
C3 C2 C1 109.66(19) . . ?
C9 C2 C1 111.4(2) . . ?
C9 C2 C3 112.19(19) . . ?
C4 C3 C2 123.7(2) . . ?
C4 C3 C8 119.1(3) . . ?
C8 C3 C2 117.0(2) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C2 120.8(2) . . ?
C14 C9 C2 120.0(2) . . ?
C14 C9 C10 119.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
O4 C15 C16 114.0(2) . . ?
O5 C15 O4 124.3(2) . . ?
O5 C15 C16 121.7(2) . . ?
O6 C16 C15 105.65(18) . . ?
O6 C16 C17 108.48(19) . . ?
O6 C16 C23 109.9(2) . . ?
C17 C16 C15 116.1(2) . . ?
C17 C16 C23 108.87(19) . . ?
C23 C16 C15 107.68(19) . . ?
C18 C17 C16 115.5(2) . . ?
C22 C17 C16 125.4(2) . . ?
C22 C17 C18 119.0(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.1(3) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C16 120.7(2) . . ?
C24 C23 C28 119.0(3) . . ?
C28 C23 C16 120.3(3) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 120.2(3) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O9 C29 H29A 109.2 . . ?
O9 C29 H29B 109.2 . . ?
O9 C29 H29C 107.0 . . ?
O9 C29 H29D 107.0 . . ?
O9 C29 C30 112.0(4) . . ?
H29A C29 H29B 107.9 . . ?
H29C C29 H29D 106.8 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C30A C29 O9 121.2(5) . . ?
C30A C29 H29C 107.0 . . ?
C30A C29 H29D 107.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10 C31 H31A 109.3 . . ?
O10 C31 H31B 109.3 . . ?
O10 C31 H31C 111.6 . . ?
O10 C31 H31D 111.6 . . ?
O10 C31 C32 111.5(4) . . ?
O10 C31 C32A 100.9(13) . . ?
H31A C31 H31B 108.0 . . ?
H31C C31 H31D 109.4 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C32A C31 H31C 111.6 . . ?
C32A C31 H31D 111.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C33 H33C 109.6 . . ?
O11 C33 H33D 109.6 . . ?
O11 C33 H33A 108.4 . . ?
O11 C33 H33B 108.4 . . ?
O11 C33 C34A 110.1(3) . . ?
O11 C33 C34 115.7(7) . . ?
H33C C33 H33D 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C34A C33 H33C 109.6 . . ?
C34A C33 H33D 109.6 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
O12 C35 H35A 109.9 . . ?
O12 C35 H35B 109.9 . . ?
O12 C35 C36 109.0(4) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C31 C32A H32D 109.5 . . ?
C31 C32A H32E 109.5 . . ?
C31 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
O12 C35A C36A 104.0(10) . . ?
O12 C35A H35C 111.0 . . ?
O12 C35A H35D 111.0 . . ?
C36A C35A H35C 111.0 . . ?
C36A C35A H35D 111.0 . . ?
H35C C35A H35D 109.0 . . ?
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
Ta2 O2 2.2139(17) . ?
Ta2 O4 2.1283(16) . ?
Ta2 O6 1.9506(16) . ?
Ta2 O8 1.9091(4) . ?
Ta2 O11 1.8759(17) . ?
Ta2 O12 1.8547(17) . ?
Ta1 O1 2.1135(16) . ?
Ta1 O3 1.9573(17) . ?
Ta1 O5 2.2246(16) 2_655 ?
Ta1 O7 1.9175(4) . ?
Ta1 O9 1.8629(18) . ?
Ta1 O10 1.8643(18) . ?
O1 C1 1.273(3) . ?
O2 C1 1.240(3) . ?
O3 C2 1.414(3) . ?
O4 C15 1.265(3) . ?
O5 C15 1.251(3) . ?
O6 C16 1.405(3) . ?
O9 C29 1.416(3) . ?
O10 C31 1.400(4) . ?
O11 C33 1.406(3) . ?
O12 C35 1.424(5) . ?
O12 C35A 1.455(12) . ?
C1 C2 1.549(3) . ?
C2 C3 1.539(3) . ?
C2 C9 1.526(3) . ?
C3 C4 1.388(4) . ?
C3 C8 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 C14 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.549(3) . ?
C16 C17 1.525(3) . ?
C16 C23 1.541(3) . ?
C17 C18 1.396(4) . ?
C17 C22 1.380(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 C28 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.461(7) . ?
C29 C30A 1.329(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.481(6) . ?
C31 C32A 1.525(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34A 1.496(6) . ?
C33 C34 1.454(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.491(7) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C36A C35A 1.507(14) . ?
C35A H35C 0.9900 . ?
C35A H35D 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
Ta2 O2 C1 O1 -9.9(4) . . . . ?
Ta2 O2 C1 C2 171.96(15) . . . . ?
Ta2 O4 C15 O5 -166.77(17) . . . . ?
Ta2 O4 C15 C16 16.4(2) . . . . ?
Ta2 O6 C16 C15 7.0(2) . . . . ?
Ta2 O6 C16 C17 132.09(17) . . . . ?
Ta2 O6 C16 C23 -108.96(19) . . . . ?
Ta2 O11 C33 C34A -162.3(3) . . . . ?
Ta2 O11 C33 C34 -80.0(9) . . . . ?
Ta2 O12 C35 C36 -78.9(7) . . . . ?
Ta2 O12 C35A C36A 149.6(7) . . . . ?
Ta1 O1 C1 O2 165.04(18) . . . . ?
Ta1 O1 C1 C2 -16.7(2) . . . . ?
Ta1 O3 C2 C1 -15.6(2) . . . . ?
Ta1 O3 C2 C3 101.33(19) . . . . ?
Ta1 O3 C2 C9 -136.11(16) . . . . ?
Ta1 O5 C15 O4 11.8(4) 2_655 . . . ?
Ta1 O5 C15 C16 -171.63(15) 2_655 . . . ?
Ta1 O9 C29 C30 -122.1(4) . . . . ?
Ta1 O9 C29 C30A -30.3(7) . . . . ?
Ta1 O10 C31 C32 -105.5(5) . . . . ?
Ta1 O10 C31 C32A 164.7(16) . . . . ?
O1 Ta1 O9 C29 -113.2(3) . . . . ?
O1 Ta1 O10 C31 -15.4(7) . . . . ?
O1 C1 C2 O3 19.6(3) . . . . ?
O1 C1 C2 C3 -95.7(2) . . . . ?
O1 C1 C2 C9 139.5(2) . . . . ?
O2 Ta2 O12 C35 2.8(7) . . . . ?
O2 Ta2 O12 C35A -47.5(8) . . . . ?
O2 C1 C2 O3 -162.1(2) . . . . ?
O2 C1 C2 C3 82.6(3) . . . . ?
O2 C1 C2 C9 -42.2(3) . . . . ?
O3 Ta1 O9 C29 -37.6(3) . . . . ?
O3 Ta1 O10 C31 -67.1(5) . . . . ?
O3 C2 C3 C4 -117.9(3) . . . . ?
O3 C2 C3 C8 58.3(3) . . . . ?
O3 C2 C9 C10 -158.3(2) . . . . ?
O3 C2 C9 C14 21.0(3) . . . . ?
O4 Ta2 O11 C33 -75.7(3) . . . . ?
O4 Ta2 O12 C35 29.9(8) . . . . ?
O4 Ta2 O12 C35A -20.4(9) . . . . ?
O4 C15 C16 O6 -14.5(3) . . . . ?
O4 C15 C16 C17 -134.7(2) . . . . ?
O4 C15 C16 C23 103.0(2) . . . . ?
O5 Ta1 O10 C31 15.6(5) 2_655 . . . ?
O5 C15 C16 O6 168.6(2) . . . . ?
O5 C15 C16 C17 48.4(3) . . . . ?
O5 C15 C16 C23 -73.9(3) . . . . ?
O6 Ta2 O11 C33 -150.5(3) . . . . ?
O6 Ta2 O12 C35 88.4(7) . . . . ?
O6 Ta2 O12 C35A 38.0(8) . . . . ?
O6 C16 C17 C18 52.4(3) . . . . ?
O6 C16 C17 C22 -128.6(3) . . . . ?
O6 C16 C23 C24 2.0(3) . . . . ?
O6 C16 C23 C28 -176.2(2) . . . . ?
O7 Ta1 O9 C29 164.6(3) . . . . ?
O7 Ta1 O10 C31 100.0(5) . . . . ?
O8 Ta2 O11 C33 5.9(3) . . . . ?
O8 Ta2 O12 C35 -81.1(7) . . . . ?
O8 Ta2 O12 C35A -131.4(8) . . . . ?
O9 Ta1 O10 C31 -163.1(5) . . . . ?
O10 Ta1 O9 C29 59.5(3) . . . . ?
O11 Ta2 O12 C35 -174.6(7) . . . . ?
O11 Ta2 O12 C35A 135.1(8) . . . . ?
O12 Ta2 O11 C33 110.3(3) . . . . ?
C1 C2 C3 C4 -3.7(3) . . . . ?
C1 C2 C3 C8 172.4(2) . . . . ?
C1 C2 C9 C10 84.7(3) . . . . ?
C1 C2 C9 C14 -96.0(3) . . . . ?
C2 C3 C4 C5 175.3(3) . . . . ?
C2 C3 C8 C7 -175.5(3) . . . . ?
C2 C9 C10 C11 178.1(2) . . . . ?
C2 C9 C14 C13 -177.8(2) . . . . ?
C3 C2 C9 C10 -38.7(3) . . . . ?
C3 C2 C9 C14 140.6(2) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C3 C8 C7 0.9(5) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C6 C7 C8 C3 0.1(5) . . . . ?
C8 C3 C4 C5 -0.7(4) . . . . ?
C9 C2 C3 C4 120.6(3) . . . . ?
C9 C2 C3 C8 -63.2(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C9 C14 C13 1.4(4) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C9 -0.7(4) . . . . ?
C14 C9 C10 C11 -1.2(4) . . . . ?
C15 C16 C17 C18 171.1(2) . . . . ?
C15 C16 C17 C22 -9.9(4) . . . . ?
C15 C16 C23 C24 -112.6(3) . . . . ?
C15 C16 C23 C28 69.2(3) . . . . ?
C16 C17 C18 C19 178.5(3) . . . . ?
C16 C17 C22 C21 -178.6(2) . . . . ?
C16 C23 C24 C25 -177.7(2) . . . . ?
C16 C23 C28 C27 179.0(3) . . . . ?
C17 C16 C23 C24 120.8(3) . . . . ?
C17 C16 C23 C28 -57.5(3) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C17 -0.2(4) . . . . ?
C22 C17 C18 C19 -0.6(4) . . . . ?
C23 C16 C17 C18 -67.2(3) . . . . ?
C23 C16 C17 C22 111.8(3) . . . . ?
C23 C24 C25 C26 -1.3(5) . . . . ?
C24 C23 C28 C27 0.7(4) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C26 C27 C28 C23 -1.2(5) . . . . ?
C28 C23 C24 C25 0.6(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.384 0.250 63.1 13.3 '0.5 CH3CN'
2 0.000 0.616 0.750 63.1 12.7 '0.5 CH3CN'
3 0.500 0.116 0.750 63.1 12.7 '0.5 CH3CN'
4 0.500 0.884 0.250 63.1 13.3 '0.5 CH3CN'
