#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:52:41 +0300 (Sun, 05 May 2024) $
#$Revision: 291629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715608.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_7715608
loop_
_publ_author_name
'Peprah, Frank'
'Tarantola, Grace E.'
'Plaman, Alyson S.'
'Vu, Emily L.'
'Huynh, Alyssa B.'
'Durr, Christopher B.'
_publ_section_title
;
 Synthesis and catalytic activity of single-site group V alkoxide
 complexes for the ring-opening polymerization of ε-caprolactone.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7073
_journal_page_last               7080
_journal_paper_doi               10.1039/d4dt00422a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C17 H25 Cl N O5 Ta'
_chemical_formula_sum            'C17 H25 Cl N O5 Ta'
_chemical_formula_weight         539.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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             2022-05-02
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2024-02-05 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.50190(10)
_cell_length_b                   13.0675(2)
_cell_length_c                   22.1817(2)
_cell_measurement_reflns_used    42002
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.0430
_cell_measurement_theta_min      3.8780
_cell_volume                     3903.98(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (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_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  31.00   0.50    1.00    --   41.95  -6.00 171.00  132
  2  ω   -119.00  15.00   0.50    1.00    --  -42.26  -6.00 171.00  268
  3  ω    -31.00  34.00   0.50    1.00    --  -42.26   6.00 -12.00  130
  4  ω     25.00 170.00   0.50    4.00    --   93.72   6.00 -12.00  290
  5  ω   -171.00 -37.00   0.50    4.00    --  -94.03  -6.00 171.00  268
  6  ω    -27.00 119.00   0.50    1.00    --   41.95   6.00 -12.00  292
  7  ω     22.00  50.00   0.50    1.00    --   41.95  60.00-164.76   56
  8  ω     22.00  53.00   0.50    1.00    --   41.95  59.00 124.55   62
  9  ω     21.00  48.00   0.50    1.00    --   41.95  61.00 130.72   54
 10  ω     22.00  50.00   0.50    1.00    --   41.95  60.00  45.43   56
 11  ω     21.00  48.00   0.50    1.00    --   41.95  61.00  75.53   54
 12  ω     22.00  53.00   0.50    1.00    --   41.95  59.00-173.76   62
 13  ω    -24.00  37.00   0.50    1.00    --   41.95 -32.00 -60.00  122
 14  ω     22.00  50.00   0.50    1.00    --   41.95  60.00 115.84   56
 15  ω     31.00 108.00   0.50    1.00    --   41.95  32.00  60.00  154
 16  ω     19.00  99.00   0.50    1.00    --   41.95-138.00  90.00  160
 17  ω     22.00  50.00   0.50    1.00    --   41.95  60.00  95.89   56
 18  ω     21.00  48.00   0.50    1.00    --   41.95  61.00 104.72   54
 19  ω     21.00  48.00   0.50    1.00    --   41.95  61.00 -17.61   54
 20  ω     21.00  48.00   0.50    1.00    --   41.95  61.00-175.99   54
 21  ω     22.00  53.00   0.50    1.00    --   41.95  59.00 177.15   62
 22  ω     22.00  56.00   0.50    1.00    --   41.95  58.00  65.16   68
 23  ω    -23.00  48.00   0.50    1.00    --   41.95 -43.00 -60.00  142
 24  ω     21.00  48.00   0.50    1.00    --   41.95  61.00  -9.54   54
 25  ω     22.00  50.00   0.50    1.00    --   41.95  60.00-152.37   56
 26  ω     21.00  48.00   0.50    1.00    --   41.95  61.00 102.48   54
 27  ω     23.00 108.00   0.50    1.00    --   41.95  54.00-120.00  170
 28  ω     22.00  53.00   0.50    1.00    --   41.95  59.00 160.14   62
 29  ω     21.00  48.00   0.50    1.00    --   41.95  61.00-143.70   54
 30  ω    -28.00  28.00   0.50    1.00    --   41.95 -21.00-120.00  112
 31  ω     22.00  53.00   0.50    1.00    --   41.95  59.00  79.44   62
 32  ω    -79.00   4.00   0.50    1.00    --  -42.26 104.00 -30.00  166
 33  ω    -50.00 -25.00   0.50    1.00    --  -42.26 -60.00 113.12   50
 34  ω    -50.00 -25.00   0.50    1.00    --  -42.26 -60.00 135.77   50
 35  ω    -47.00  13.00   0.50    1.00    --  -42.26  43.00 120.00  120
 36  ω   -109.00 -81.00   0.50    1.00    --  -42.26-138.00 -30.00   56
 37  ω    -49.00  15.00   0.50    1.00    --  -42.26  -6.00 171.00  128
 38  ω    -50.00 -24.00   0.50    1.00    --  -42.26 -57.00  -1.05   52
 39  ω    -64.00 -29.00   0.50    1.00    --  -42.26 -21.00 120.00   70
 40  ω    -98.00 -73.00   0.50    1.00    --  -42.26 -21.00 120.00   50
 41  ω    -47.00 -22.00   0.50    1.00    --  -42.26 -61.00  51.64   50
 42  ω    -48.00 -22.00   0.50    1.00    --  -42.26 -60.00  63.74   52
 43  ω     28.00  57.00   0.50    4.00    --   93.72 -50.00-150.00   58
 44  ω     77.00 103.00   0.50    4.00    --   93.72  50.00 120.00   52
 45  ω     77.00 103.00   0.50    4.00    --   93.72  50.00  90.00   52
 46  ω     26.00  83.00   0.50    4.00    --   93.72 -68.00 150.00  114
 47  ω     76.00 102.00   0.50    4.00    --   93.72  53.00 135.95   52
 48  ω     76.00 102.00   0.50    4.00    --   93.72  50.00  60.00   52
 49  ω     28.00  57.00   0.50    4.00    --   93.72 -50.00-120.00   58
 50  ω     28.00 105.00   0.50    4.00    --   93.72 -77.00 -60.00  154
 51  ω    -53.00 -28.00   0.50    4.00    --  -94.03  59.00  60.00   50
 52  ω   -154.00-110.00   0.50    4.00    --  -94.03 -54.00  68.52   88
 53  ω   -102.00 -76.00   0.50    4.00    --  -94.03 -53.00  79.44   52
 54  ω    -83.00 -37.00   0.50    4.00    --  -94.03  68.00  90.00   92
 55  ω   -104.00 -75.00   0.50    4.00    --  -94.03 -54.00  12.81   58
 56  ω   -157.00-131.00   0.50    4.00    --  -94.03 -53.00  79.44   52
 57  ω   -159.00-133.00   0.50    4.00    --  -94.03 -54.00  12.81   52
 58  ω   -103.00 -75.00   0.50    4.00    --  -94.03 -54.00 117.80   56
 59  ω   -101.00 -75.00   0.50    4.00    --  -94.03 -55.00  21.88   52
 60  ω   -102.00 -76.00   0.50    4.00    --  -94.03 -55.00  41.90   52
 61  ω   -100.00 -75.00   0.50    4.00    --  -94.03 -54.00  68.52   50
 62  ω   -102.00 -76.00   0.50    4.00    --  -94.03 -56.00 -24.20   52
 63  ω   -102.00 -76.00   0.50    4.00    --  -94.03 -53.00  13.82   52
 64  ω   -100.00 -75.00   0.50    4.00    --  -94.03 -55.00  35.02   50
 65  ω   -153.00-127.00   0.50    4.00    --  -94.03 -55.00  41.90   52
 66  ω   -155.00 -77.00   0.50    4.00    --  -94.03 -50.00  60.00  156
 67  ω    -82.00 -33.00   0.50    4.00    --  -94.03 117.00-120.00   98
 68  ω   -101.00 -75.00   0.50    4.00    --  -94.03 -55.00 138.52   52
 69  ω    -61.00 -29.00   0.50    4.00    --  -94.03 117.00  90.00   64
 70  ω   -100.00 -75.00   0.50    4.00    --  -94.03 -54.00 125.27   50
 71  ω   -108.00 -70.00   0.50    4.00    --  -94.03 117.00  90.00   76
 72  ω   -102.00 -76.00   0.50    4.00    --  -94.03 -52.00  86.17   52
 73  ω   -160.00-135.00   0.50    4.00    --  -94.03 -54.00 125.27   50
 74  ω   -160.00 -75.00   0.50    4.00    --  -94.03 -55.00 105.24  170
 75  ω   -157.00-118.00   0.50    4.00    --  -94.03 -52.00  86.17   78
 76  ω   -114.00 -76.00   0.50    4.00    --  -94.03 -51.00 148.09   76
 77  ω   -160.00 -75.00   0.50    4.00    --  -94.03 -55.00  54.04  170
 78  ω   -159.00-133.00   0.50    4.00    --  -94.03 -51.00 148.09   52
 79  ω   -113.00 -76.00   0.50    4.00    --  -94.03 -56.00  -8.34   74
 80  ω    -57.00 -32.00   0.50    4.00    --  -94.03  50.00  30.00   50
 81  ω   -102.00 -76.00   0.50    4.00    --  -94.03 -54.00   2.21   52
 82  ω   -157.00-131.00   0.50    4.00    --  -94.03 -54.00   2.21   52
 83  ω   -156.00-116.00   0.50    4.00    --  -94.03 -56.00  -8.34   80
 84  ω    -62.00 -26.00   0.50    4.00    --  -94.03  96.00  90.00   72
 85  ω   -106.00 -66.00   0.50    4.00    --  -94.03  96.00  90.00   80
 86  ω    -58.00 -29.00   0.50    4.00    --  -94.03 117.00 -30.00   58
 87  ω   -103.00 -77.00   0.50    4.00    --  -94.03 -53.00   5.12   52
 88  ω   -134.00 -75.00   0.50    4.00    --  -94.03 -54.00 141.32  118
 89  ω   -160.00 -77.00   0.50    4.00    --  -94.03 -54.00 133.25  166
 90  ω   -101.00 -75.00   0.50    4.00    --  -94.03 -55.00  -3.18   52
 91  ω   -103.00 -77.00   0.50    4.00    --  -94.03 -56.00  50.74   52
 92  ω   -101.00 -75.00   0.50    4.00    --  -94.03 117.00 -30.00   52
 93  ω   -115.00 -77.00   0.50    4.00    --  -94.03 -49.00  51.09   76
 94  ω   -103.00 -77.00   0.50    4.00    --  -94.03 -50.00  90.00   52
 95  ω   -102.00 -76.00   0.50    4.00    --  -94.03 -52.00  80.06   52
 96  ω   -103.00 -77.00   0.50    4.00    --  -94.03 -53.00 113.40   52
 97  ω   -103.00 -77.00   0.50    4.00    --  -94.03 -51.00  83.39   52
 98  ω   -103.00 -77.00   0.50    4.00    --  -94.03 -53.00 109.29   52
 99  ω   -100.00 -75.00   0.50    4.00    --  -94.03 -55.00  26.65   50
100  ω   -159.00 -75.00   0.50    4.00    --  -94.03 -54.00 -19.82  168
101  ω   -160.00-107.00   0.50    4.00    --  -94.03 -55.00  21.88  106
102  ω    -56.00 -30.00   0.50    4.00    --  -94.03  50.00 -90.00   52
103  ω   -101.00 -75.00   0.50    4.00    --  -94.03 -55.00  23.92   52
104  ω   -100.00 -75.00   0.50    4.00    --  -94.03 -55.00  -7.88   50
105  ω   -101.00 -75.00   0.50    4.00    --  -94.03 -55.00 146.35   52
106  ω    -55.00 -28.00   0.50    4.00    --  -94.03  50.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1143935000
_diffrn_orient_matrix_UB_12      -0.0016511000
_diffrn_orient_matrix_UB_13      -0.0027940000
_diffrn_orient_matrix_UB_21      -0.0033139000
_diffrn_orient_matrix_UB_22      -0.0095651000
_diffrn_orient_matrix_UB_23      -0.0693292000
_diffrn_orient_matrix_UB_31      0.0019597000
_diffrn_orient_matrix_UB_32      -0.1174257000
_diffrn_orient_matrix_UB_33      0.0056649000
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64517
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.343
_diffrn_reflns_theta_min         3.720
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0285P)²+3.3652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6356
_reflns_number_total             7080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00422a2.cif
_cod_data_source_block           I-4
_cod_depositor_comments
'Adding full bibliography for 7715601--7715608.cif.'
_cod_original_cell_volume        3903.99(8)
_cod_database_code               7715608
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Ta N O C H Cl'
_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   0.654
_shelx_estimated_absorpt_t_min   0.271
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.65
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B), C12(H12A,H12B), C33(H33A,H33B), C31(H31A,
 H31B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C25(H25), C5(H5), C20(H20), C19(H19), C2(H2), C22(H22), C3(H3)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C10(H10A,H10B,H10C), C28(H28A,H28B,
 H28C), C11(H11A,H11B,H11C), C34(H34A,H34B,H34C), C15(H15A,H15B,H15C), C13(H13A,
 H13B,H13C), C17(H17A,H17B,H17C), C32(H32A,H32B,H32C)
;
_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 3.260
_oxdiff_exptl_absorpt_empirical_full_min 0.626
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 0.32339(2) 0.39492(2) 0.35466(2) 0.01342(5) Uani 1 1 d . . . . .
Ta2 Ta 0.82405(2) 0.68811(2) 0.35975(2) 0.01486(5) Uani 1 1 d . . . . .
Cl2 Cl 0.65305(6) 0.69193(7) 0.05414(3) 0.03008(18) Uani 1 1 d . . . . .
Cl1 Cl 0.15674(6) 0.41885(7) 0.04857(3) 0.03180(18) Uani 1 1 d . . . . .
O1 O 0.39017(13) 0.37518(16) 0.27894(8) 0.0165(4) Uani 1 1 d . . . . .
O7 O 0.71794(13) 0.63468(16) 0.41059(8) 0.0177(4) Uani 1 1 d . . . . .
O6 O 0.89037(13) 0.71432(16) 0.28431(8) 0.0179(4) Uani 1 1 d . . . . .
O4 O 0.41254(14) 0.31248(16) 0.40403(8) 0.0192(4) Uani 1 1 d . . . . .
O3 O 0.23554(13) 0.28083(16) 0.34005(8) 0.0181(4) Uani 1 1 d . . . . .
O2 O 0.21721(13) 0.44465(16) 0.40706(8) 0.0177(4) Uani 1 1 d . . . . .
O8 O 0.88531(13) 0.55969(16) 0.37247(8) 0.0187(4) Uani 1 1 d . . . . .
O10 O 0.73895(14) 0.80515(16) 0.34923(8) 0.0189(4) Uani 1 1 d . . . . .
O5 O 0.38619(14) 0.52068(16) 0.37398(8) 0.0189(4) Uani 1 1 d . . . . .
O9 O 0.91504(14) 0.76298(17) 0.41219(9) 0.0238(5) Uani 1 1 d . . . . .
N1 N 0.22345(16) 0.47312(19) 0.28159(10) 0.0151(5) Uani 1 1 d . . . . .
N2 N 0.72248(16) 0.61686(18) 0.28458(10) 0.0147(5) Uani 1 1 d . . . . .
C6 C 0.24831(19) 0.4405(2) 0.22331(12) 0.0157(6) Uani 1 1 d . . . . .
C8 C 0.13039(19) 0.5720(2) 0.34970(12) 0.0178(6) Uani 1 1 d . . . . .
H8 H 0.088379 0.629951 0.352304 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4145(2) 0.2078(2) 0.42234(12) 0.0185(6) Uani 1 1 d . . . . .
H14A H 0.470713 0.172402 0.404875 0.022 Uiso 1 1 calc R U . . .
H14B H 0.352279 0.173645 0.407106 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8417(2) 0.7019(2) 0.22948(12) 0.0168(6) Uani 1 1 d . . . . .
C9 C 0.15529(18) 0.5223(2) 0.40258(12) 0.0164(6) Uani 1 1 d . . . . .
C25 C 0.63080(19) 0.5114(2) 0.34997(12) 0.0172(6) Uani 1 1 d . . . . .
H25 H 0.588093 0.453799 0.351032 0.021 Uiso 1 1 calc R U . . .
C1 C 0.3407(2) 0.3900(2) 0.22456(12) 0.0175(6) Uani 1 1 d . . . . .
C23 C 0.7482(2) 0.6528(2) 0.22723(12) 0.0157(6) Uani 1 1 d . . . . .
C26 C 0.65743(19) 0.5559(2) 0.40414(12) 0.0166(6) Uani 1 1 d . . . . .
C7 C 0.15985(19) 0.5475(2) 0.29077(12) 0.0154(6) Uani 1 1 d . . . . .
C24 C 0.65935(18) 0.5411(2) 0.29159(12) 0.0142(5) Uani 1 1 d . . . . .
C4 C 0.2303(2) 0.4101(2) 0.11649(12) 0.0217(6) Uani 1 1 d . . . . .
C5 C 0.1920(2) 0.4473(2) 0.16855(12) 0.0189(6) Uani 1 1 d . . . . .
H5 H 0.127791 0.477323 0.166815 0.023 Uiso 1 1 calc R U . . .
C27 C 0.6147(2) 0.4766(2) 0.24007(12) 0.0186(6) Uani 1 1 d . . . . .
H27A H 0.553242 0.508492 0.223187 0.028 Uiso 1 1 calc R U . . .
H27B H 0.600139 0.408002 0.255020 0.028 Uiso 1 1 calc R U . . .
H27C H 0.661926 0.471297 0.208598 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8245(2) 0.7320(2) 0.12192(13) 0.0221(6) Uani 1 1 d . . . . .
H20 H 0.850739 0.755619 0.085805 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8804(2) 0.7373(2) 0.17725(13) 0.0203(6) Uani 1 1 d . . . . .
H19 H 0.945496 0.765323 0.179027 0.024 Uiso 1 1 calc R U . . .
C21 C 0.7296(2) 0.6913(2) 0.12121(13) 0.0218(6) Uani 1 1 d . . . . .
C29 C 0.8915(2) 0.4523(2) 0.37317(13) 0.0216(6) Uani 1 1 d . . . . .
H29A H 0.832224 0.423664 0.390943 0.026 Uiso 1 1 calc R U . . .
H29B H 0.950896 0.430936 0.398763 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3790(2) 0.3558(2) 0.17201(12) 0.0195(6) Uani 1 1 d . . . . .
H2 H 0.443211 0.325836 0.173413 0.023 Uiso 1 1 calc R U . . .
C30 C 0.8979(2) 0.4106(3) 0.31006(13) 0.0236(7) Uani 1 1 d . . . . .
H30A H 0.836669 0.427090 0.285595 0.035 Uiso 1 1 calc R U . . .
H30B H 0.906407 0.336196 0.311918 0.035 Uiso 1 1 calc R U . . .
H30C H 0.954645 0.441544 0.291720 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6907(2) 0.6517(2) 0.17263(12) 0.0183(6) Uani 1 1 d . . . . .
H22 H 0.625449 0.624098 0.170554 0.022 Uiso 1 1 calc R U . . .
C10 C 0.1141(2) 0.6150(2) 0.24107(12) 0.0197(6) Uani 1 1 d . . . . .
H10A H 0.162515 0.627069 0.210938 0.029 Uiso 1 1 calc R U . . .
H10B H 0.094792 0.680583 0.258246 0.029 Uiso 1 1 calc R U . . .
H10C H 0.055271 0.581310 0.221785 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3233(2) 0.3653(3) 0.11699(13) 0.0220(6) Uani 1 1 d . . . . .
H3 H 0.348643 0.341558 0.080619 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1323(2) 0.2608(3) 0.33847(15) 0.0274(7) Uani 1 1 d . . . . .
H12A H 0.098992 0.290286 0.301272 0.033 Uiso 1 1 calc R U . . .
H12B H 0.103849 0.293193 0.373702 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6189(2) 0.5173(3) 0.46164(12) 0.0215(6) Uani 1 1 d . . . . .
H28A H 0.672796 0.483820 0.486118 0.032 Uiso 1 1 calc R U . . .
H28B H 0.565335 0.468086 0.452168 0.032 Uiso 1 1 calc R U . . .
H28C H 0.593416 0.574911 0.484256 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6374(2) 0.8312(2) 0.34928(13) 0.0204(6) Uani 1 1 d . . . . .
H33A H 0.604900 0.786467 0.378025 0.024 Uiso 1 1 calc R U . . .
H33B H 0.604752 0.819684 0.308483 0.024 Uiso 1 1 calc R U . . .
C31 C 0.9171(2) 0.8653(3) 0.43519(15) 0.0305(7) Uani 1 1 d . . . . .
H31A H 0.876681 0.910188 0.407176 0.037 Uiso 1 1 calc R U . . .
H31B H 0.986207 0.891132 0.437763 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1130(2) 0.5523(3) 0.46063(12) 0.0238(7) Uani 1 1 d . . . . .
H11A H 0.097431 0.490607 0.483234 0.036 Uiso 1 1 calc R U . . .
H11B H 0.052251 0.592256 0.451864 0.036 Uiso 1 1 calc R U . . .
H11C H 0.161578 0.593673 0.484783 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3919(2) 0.6258(2) 0.38716(14) 0.0241(7) Uani 1 1 d . . . . .
H16A H 0.451581 0.639194 0.414555 0.029 Uiso 1 1 calc R U . . .
H16B H 0.332890 0.646499 0.408262 0.029 Uiso 1 1 calc R U . . .
C34 C 0.6250(2) 0.9411(3) 0.36698(15) 0.0294(7) Uani 1 1 d . . . . .
H34A H 0.651859 0.985568 0.336520 0.044 Uiso 1 1 calc R U . . .
H34B H 0.660682 0.953453 0.406312 0.044 Uiso 1 1 calc R U . . .
H34C H 0.554299 0.955996 0.369664 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4257(3) 0.2005(3) 0.49025(13) 0.0304(8) Uani 1 1 d . . . . .
H15A H 0.427471 0.128358 0.502346 0.046 Uiso 1 1 calc R U . . .
H15B H 0.369411 0.234442 0.507390 0.046 Uiso 1 1 calc R U . . .
H15C H 0.487628 0.233968 0.505192 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1146(2) 0.1467(3) 0.33975(19) 0.0384(9) Uani 1 1 d . . . . .
H13A H 0.136096 0.115860 0.302556 0.058 Uiso 1 1 calc R U . . .
H13B H 0.043742 0.133331 0.342818 0.058 Uiso 1 1 calc R U . . .
H13C H 0.152597 0.116811 0.374707 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3972(3) 0.6887(3) 0.33052(17) 0.0354(8) Uani 1 1 d . . . . .
H17A H 0.450149 0.662284 0.306826 0.053 Uiso 1 1 calc R U . . .
H17B H 0.411136 0.760197 0.341446 0.053 Uiso 1 1 calc R U . . .
H17C H 0.333565 0.684594 0.306458 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8775(3) 0.8689(4) 0.49608(17) 0.0460(10) Uani 1 1 d . . . . .
H32A H 0.808946 0.843905 0.493441 0.069 Uiso 1 1 calc R U . . .
H32B H 0.879196 0.939574 0.510910 0.069 Uiso 1 1 calc R U . . .
H32C H 0.918429 0.825611 0.524001 0.069 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'
Cl Cl 0.3639 0.7018 '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
0 -8 -4 0.0306
0 2 -14 0.0180
0 6 10 0.0175
0 -3 14 0.0204
0 -8 1 0.0341
-9 0 -1 0.0739
0 8 -1 0.0189
9 0 1 0.0701
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
O1 Ta1 O2 156.45(8) . . ?
O1 Ta1 N1 74.74(8) . . ?
O4 Ta1 O1 96.15(8) . . ?
O4 Ta1 O3 90.91(8) . . ?
O4 Ta1 O2 107.30(8) . . ?
O4 Ta1 N1 169.31(8) . . ?
O3 Ta1 O1 93.93(8) . . ?
O3 Ta1 O2 83.77(8) . . ?
O3 Ta1 N1 84.26(8) . . ?
O2 Ta1 N1 81.71(7) . . ?
O5 Ta1 O1 94.72(8) . . ?
O5 Ta1 O4 96.11(8) . . ?
O5 Ta1 O3 168.22(8) . . ?
O5 Ta1 O2 85.10(8) . . ?
O5 Ta1 N1 90.30(8) . . ?
O7 Ta2 N2 81.53(8) . . ?
O6 Ta2 O7 156.31(8) . . ?
O6 Ta2 N2 74.79(8) . . ?
O8 Ta2 O7 85.94(8) . . ?
O8 Ta2 O6 93.48(8) . . ?
O8 Ta2 O10 169.15(8) . . ?
O8 Ta2 O9 96.24(9) . . ?
O8 Ta2 N2 88.91(8) . . ?
O10 Ta2 O7 84.30(8) . . ?
O10 Ta2 O6 93.54(8) . . ?
O10 Ta2 N2 84.96(8) . . ?
O9 Ta2 O7 106.91(8) . . ?
O9 Ta2 O6 96.71(8) . . ?
O9 Ta2 O10 91.14(9) . . ?
O9 Ta2 N2 170.36(9) . . ?
C1 O1 Ta1 120.87(16) . . ?
C26 O7 Ta2 132.26(17) . . ?
C18 O6 Ta2 121.28(16) . . ?
C14 O4 Ta1 134.83(17) . . ?
C12 O3 Ta1 138.05(19) . . ?
C9 O2 Ta1 132.83(17) . . ?
C29 O8 Ta2 156.37(18) . . ?
C33 O10 Ta2 139.93(19) . . ?
C16 O5 Ta1 156.47(18) . . ?
C31 O9 Ta2 133.97(19) . . ?
C6 N1 Ta1 110.25(17) . . ?
C7 N1 Ta1 125.39(17) . . ?
C7 N1 C6 123.9(2) . . ?
C23 N2 Ta2 110.32(17) . . ?
C24 N2 Ta2 125.37(18) . . ?
C24 N2 C23 123.5(2) . . ?
C1 C6 N1 112.8(2) . . ?
C5 C6 N1 128.7(2) . . ?
C5 C6 C1 118.4(3) . . ?
C9 C8 C7 127.8(3) . . ?
O4 C14 C15 110.1(2) . . ?
O6 C18 C23 117.6(2) . . ?
O6 C18 C19 121.7(3) . . ?
C19 C18 C23 120.7(3) . . ?
O2 C9 C8 123.4(2) . . ?
O2 C9 C11 114.6(2) . . ?
C8 C9 C11 122.0(3) . . ?
C26 C25 C24 127.8(3) . . ?
O1 C1 C6 117.8(2) . . ?
O1 C1 C2 121.1(2) . . ?
C2 C1 C6 121.2(3) . . ?
C18 C23 N2 113.1(2) . . ?
C22 C23 N2 128.3(2) . . ?
C22 C23 C18 118.5(3) . . ?
O7 C26 C25 123.6(2) . . ?
O7 C26 C28 114.9(2) . . ?
C25 C26 C28 121.5(3) . . ?
N1 C7 C8 122.1(3) . . ?
N1 C7 C10 123.6(2) . . ?
C8 C7 C10 114.3(2) . . ?
N2 C24 C25 121.7(2) . . ?
N2 C24 C27 123.7(2) . . ?
C25 C24 C27 114.5(2) . . ?
C5 C4 Cl1 118.2(2) . . ?
C5 C4 C3 122.2(3) . . ?
C3 C4 Cl1 119.6(2) . . ?
C4 C5 C6 119.5(3) . . ?
C21 C20 C19 118.1(3) . . ?
C18 C19 C20 120.4(3) . . ?
C20 C21 Cl2 119.9(2) . . ?
C20 C21 C22 122.4(3) . . ?
C22 C21 Cl2 117.7(2) . . ?
O8 C29 C30 110.9(2) . . ?
C1 C2 C3 120.0(3) . . ?
C21 C22 C23 119.4(3) . . ?
C4 C3 C2 118.5(3) . . ?
O3 C12 C13 109.8(3) . . ?
O10 C33 C34 110.9(2) . . ?
O9 C31 C32 110.7(3) . . ?
O5 C16 C17 111.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 O1 1.9782(18) . ?
Ta1 O4 1.9035(19) . ?
Ta1 O3 1.919(2) . ?
Ta1 O2 2.0157(18) . ?
Ta1 O5 1.885(2) . ?
Ta1 N1 2.277(2) . ?
Ta2 O7 2.0097(18) . ?
Ta2 O6 1.9824(18) . ?
Ta2 O8 1.883(2) . ?
Ta2 O10 1.917(2) . ?
Ta2 O9 1.902(2) . ?
Ta2 N2 2.282(2) . ?
Cl2 C21 1.751(3) . ?
Cl1 C4 1.749(3) . ?
O1 C1 1.351(3) . ?
O7 C26 1.316(4) . ?
O6 C18 1.351(3) . ?
O4 C14 1.427(4) . ?
O3 C12 1.416(3) . ?
O2 C9 1.314(3) . ?
O8 C29 1.406(4) . ?
O10 C33 1.412(3) . ?
O5 C16 1.405(4) . ?
O9 C31 1.431(4) . ?
N1 C6 1.424(3) . ?
N1 C7 1.322(4) . ?
N2 C23 1.422(3) . ?
N2 C24 1.323(4) . ?
C6 C1 1.410(4) . ?
C6 C5 1.390(4) . ?
C8 C9 1.362(4) . ?
C8 C7 1.429(4) . ?
C14 C15 1.506(4) . ?
C18 C23 1.414(4) . ?
C18 C19 1.384(4) . ?
C9 C11 1.497(4) . ?
C25 C26 1.360(4) . ?
C25 C24 1.430(4) . ?
C1 C2 1.382(4) . ?
C23 C22 1.392(4) . ?
C26 C28 1.498(4) . ?
C7 C10 1.510(4) . ?
C24 C27 1.511(4) . ?
C4 C5 1.386(4) . ?
C4 C3 1.386(4) . ?
C20 C19 1.397(4) . ?
C20 C21 1.386(4) . ?
C21 C22 1.389(4) . ?
C29 C30 1.510(4) . ?
C2 C3 1.393(4) . ?
C12 C13 1.510(5) . ?
C33 C34 1.502(5) . ?
C31 C32 1.488(5) . ?
C16 C17 1.507(5) . ?
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
0.1651 -8.0857 -4.3709 0.0067 0.3798 0.9250
0.0955 2.0964 -13.9306 0.0245 0.9454 -0.3249
-0.1861 5.9726 10.2191 -0.0171 -0.7650 -0.6438
-0.0860 -2.5757 13.6976 -0.0242 -0.9247 0.3799
0.0162 -8.4618 1.1109 0.0090 0.0039 1.0000
-8.6945 -0.1007 -0.7200 0.9968 0.0797 -0.0093
-0.0162 8.4618 -1.1109 -0.0090 -0.0039 -1.0000
8.6918 -0.1279 0.7497 -0.9962 -0.0796 0.0363
