#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:52:41 +0300 (Sun, 05 May 2024) $
#$Revision: 291629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715606.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_7715606
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         'C20 H22 N O5 Ta'
_chemical_formula_sum            'C20 H22 N O5 Ta'
_chemical_formula_weight         537.33
_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             2022-07-08
_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                 95.7830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1648(2)
_cell_length_b                   7.73010(10)
_cell_length_c                   16.3269(2)
_cell_measurement_reflns_used    14791
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.8430
_cell_measurement_theta_min      2.7070
_cell_volume                     1904.19(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00 108.00   0.50    0.20    --   41.95  54.00  30.00  170
  2  ω     23.00 108.00   0.50    0.20    --   41.95  54.00 120.00  170
  3  ω     23.00 108.00   0.50    0.20    --   41.95  54.00  60.00  170
  4  ω     23.00 108.00   0.50    0.20    --   41.95  54.00 -60.00  170
  5  ω     23.00 108.00   0.50    0.20    --   41.95  54.00-180.00  170
  6  ω     23.00 108.00   0.50    0.20    --   41.95  54.00-150.00  170
  7  ω     23.00 108.00   0.50    0.20    --   41.95  54.00-120.00  170
  8  ω     23.00 108.00   0.50    0.20    --   41.95  54.00 -30.00  170
  9  ω     23.00 108.00   0.50    0.20    --   41.95  54.00 150.00  170
 10  ω    -33.00  24.00   0.50    0.20    --   41.95 -11.00   0.00  114
 11  ω    -33.00  24.00   0.50    0.20    --   41.95 -11.00 120.00  114
 12  ω    -23.00  48.00   0.50    0.20    --   41.95 -43.00-180.00  142
 13  ω     77.00 152.00   0.50    0.40    --   93.72  17.00  30.00  150
 14  ω     84.00 165.00   0.50    0.40    --   93.72  97.00-133.00  162
 15  ω     97.00 162.00   0.50    0.40    --   93.72  68.00 -90.00  130
 16  ω     19.00  99.00   0.50    0.20    --   41.95-138.00-150.00  160
 17  ω     19.00  99.00   0.50    0.20    --   41.95-138.00  60.00  160
 18  ω    -28.00  75.00   0.50    0.20    --   41.95 -97.00 119.00  206
 19  ω     21.00 107.00   0.50    0.40    --   93.72 -97.00 119.00  172
 20  ω     26.00  83.00   0.50    0.40    --   93.72 -68.00 120.00  114
 21  ω     28.00  57.00   0.50    0.40    --   93.72 -50.00 150.00   58
 22  ω     28.00  57.00   0.50    0.40    --   93.72 -50.00 120.00   58
 23  ω     28.00  57.00   0.50    0.40    --   93.72 -50.00 -90.00   58
 24  ω     28.00  57.00   0.50    0.40    --   93.72 -50.00-120.00   58
 25  ω    -24.00  32.00   0.50    0.20    --  -42.26  11.00-150.00  112
 26  ω    -83.00 -26.00   0.50    0.40    --  -94.03  68.00-120.00  114
 27  ω    -83.00 -26.00   0.50    0.40    --  -94.03  68.00-150.00  114
 28  ω    -83.00 -26.00   0.50    0.40    --  -94.03  68.00-180.00  114
 29  ω    -48.00  24.00   0.50    0.20    --  -42.26  43.00-120.00  144
 30  ω    -57.00 -28.00   0.50    0.40    --  -94.03  50.00-180.00   58
 31  ω    -57.00 -28.00   0.50    0.40    --  -94.03  50.00-120.00   58
 32  ω    -68.00 -27.00   0.50    0.40    --  -94.03  59.00 -30.00   82
 33  ω    -57.00 -28.00   0.50    0.40    --  -94.03  50.00  30.00   58
 34  ω    -24.00  32.00   0.50    0.20    --  -42.26  11.00 150.00  112
 35  ω    -68.00 -27.00   0.50    0.40    --  -94.03  59.00  90.00   82
 36  ω   -160.00 -77.00   0.50    0.40    --  -94.03 -50.00 -60.00  166
 37  ω   -161.00 -97.00   0.50    0.40    --  -94.03 -68.00-150.00  128
 38  ω   -160.00 -87.00   0.50    0.40    --  -94.03 -59.00-180.00  146
 39  ω    -75.00  29.00   0.50    0.20    --  -42.26  97.00-133.00  208
 40  ω   -106.00 -22.00   0.50    0.40    --  -94.03  97.00-133.00  168
 41  ω   -161.00 -97.00   0.50    0.40    --  -94.03 -68.00 150.00  128
 42  ω   -167.00 -84.00   0.50    0.40    --  -94.03 -97.00 119.00  166
 43  ω   -109.00 -79.00   0.50    0.20    --  -42.26-138.00 -30.00   60
 44  ω   -109.00 -79.00   0.50    0.20    --  -42.26-138.00 -90.00   60
 45  ω   -109.00 -79.00   0.50    0.20    --  -42.26-138.00-150.00   60
;
_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      0.0177952000
_diffrn_orient_matrix_UB_12      -0.1863880000
_diffrn_orient_matrix_UB_13      0.0307529000
_diffrn_orient_matrix_UB_21      -0.0699741000
_diffrn_orient_matrix_UB_22      0.0218446000
_diffrn_orient_matrix_UB_23      0.0614018000
_diffrn_orient_matrix_UB_31      -0.0722154000
_diffrn_orient_matrix_UB_32      -0.0671224000
_diffrn_orient_matrix_UB_33      -0.0653845000
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19529
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.932
_diffrn_reflns_theta_min         3.792
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40137
_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    1.874
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0211P)²+2.8587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3278
_reflns_number_total             3443
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00422a2.cif
_cod_data_source_block           C-2
_cod_depositor_comments
'Adding full bibliography for 7715601--7715608.cif.'
_cod_database_code               7715606
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Ta N O C H'
_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   0.515
_shelx_estimated_absorpt_t_min   0.208
_reflns_odcompleteness_completeness 99.92
_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:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C)
;
_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 2.142
_oxdiff_exptl_absorpt_empirical_full_min 0.623
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 0.52655(2) 0.33241(2) 0.72185(2) 0.01602(6) Uani 1 1 d . . . . .
O1 O 0.55115(13) 0.4379(3) 0.61684(12) 0.0207(5) Uani 1 1 d . . . . .
O2 O 0.55890(13) 0.2193(3) 0.82928(12) 0.0192(4) Uani 1 1 d . . . . .
O3 O 0.54713(13) 0.5611(3) 0.77932(12) 0.0192(4) Uani 1 1 d . . . . .
O4 O 0.40474(13) 0.4150(3) 0.73153(13) 0.0221(5) Uani 1 1 d . . . . .
O5 O 0.48311(13) 0.1295(3) 0.67347(13) 0.0209(5) Uani 1 1 d . . . . .
N1 N 0.67219(16) 0.3120(3) 0.71990(15) 0.0157(5) Uani 1 1 d . . . . .
C1 C 0.62630(19) 0.3906(4) 0.58276(18) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.6352(2) 0.4053(4) 0.49980(18) 0.0207(6) Uani 1 1 d . . . . .
H2 H 0.590383 0.459415 0.463750 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7110(2) 0.3392(4) 0.4700(2) 0.0234(7) Uani 1 1 d . . . . .
H3 H 0.717808 0.350371 0.413017 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7772(2) 0.2574(4) 0.52099(18) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.7687(2) 0.2495(4) 0.60571(18) 0.0185(6) Uani 1 1 d . . . . .
H5 H 0.813645 0.196198 0.641938 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6943(2) 0.3200(3) 0.63649(18) 0.0158(6) Uani 1 1 d . . . . .
C7 C 0.8559(2) 0.1742(4) 0.4869(2) 0.0270(8) Uani 1 1 d . . . . .
H7A H 0.835479 0.079408 0.449892 0.041 Uiso 1 1 calc R U . . .
H7B H 0.896477 0.128695 0.532319 0.041 Uiso 1 1 calc R U . . .
H7C H 0.886787 0.260566 0.456384 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7316(2) 0.3215(4) 0.78509(18) 0.0161(6) Uani 1 1 d . . . . .
C9 C 0.7083(2) 0.2867(4) 0.86574(18) 0.0192(6) Uani 1 1 d . . . . .
H9 H 0.752980 0.303549 0.910145 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6281(2) 0.2315(4) 0.88478(18) 0.0184(6) Uani 1 1 d . . . . .
C11 C 0.8268(2) 0.3681(4) 0.77983(19) 0.0207(6) Uani 1 1 d . . . . .
H11A H 0.861667 0.262250 0.775512 0.031 Uiso 1 1 calc R U . . .
H11B H 0.849498 0.431947 0.829382 0.031 Uiso 1 1 calc R U . . .
H11C H 0.831604 0.440367 0.731176 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6105(2) 0.1774(4) 0.96934(19) 0.0264(7) Uani 1 1 d . . . . .
H12A H 0.568269 0.257737 0.990539 0.040 Uiso 1 1 calc R U . . .
H12B H 0.666087 0.178659 1.005608 0.040 Uiso 1 1 calc R U . . .
H12C H 0.585631 0.060297 0.967430 0.040 Uiso 1 1 calc R U . . .
C13 C 0.47452(19) 0.6549(4) 0.79284(18) 0.0178(6) Uani 1 1 d . . . . .
C14 C 0.4751(2) 0.8188(4) 0.82656(19) 0.0206(7) Uani 1 1 d . . . . .
H14 H 0.529427 0.876705 0.842206 0.025 Uiso 1 1 calc R U . . .
C15 C 0.3942(2) 0.8977(4) 0.83719(19) 0.0248(7) Uani 1 1 d . . . . .
H15 H 0.393254 1.011595 0.859002 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3157(2) 0.8114(4) 0.8162(2) 0.0261(7) Uani 1 1 d . . . . .
H16 H 0.261335 0.864825 0.826148 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3143(2) 0.6480(4) 0.7809(2) 0.0267(7) Uani 1 1 d . . . . .
H17 H 0.259841 0.590077 0.766061 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3943(2) 0.5714(4) 0.76787(18) 0.0199(6) Uani 1 1 d . . . . .
C19 C 0.4268(2) 0.0124(4) 0.62546(19) 0.0266(7) Uani 1 1 d . . . . .
H19A H 0.376790 -0.021641 0.656556 0.032 Uiso 1 1 calc R U . . .
H19B H 0.460448 -0.093303 0.614286 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3916(3) 0.0946(5) 0.5456(2) 0.0427(10) Uani 1 1 d . . . . .
H20A H 0.357596 0.009071 0.511136 0.064 Uiso 1 1 calc R U . . .
H20B H 0.441108 0.136631 0.516840 0.064 Uiso 1 1 calc R U . . .
H20C H 0.353006 0.191900 0.556495 0.064 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'
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
-5 -2 -8 0.0863
-8 0 7 0.0230
7 2 6 0.0872
7 0 -8 0.0360
-7 0 -7 0.0947
-3 -5 -3 0.0469
7 0 7 0.0672
-2 5 -2 0.0854
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 154.74(8) . . ?
O1 Ta1 O3 90.46(9) . . ?
O1 Ta1 O4 101.33(8) . . ?
O1 Ta1 N1 74.96(8) . . ?
O2 Ta1 O3 87.82(8) . . ?
O2 Ta1 N1 79.79(8) . . ?
O3 Ta1 N1 87.78(8) . . ?
O4 Ta1 O2 102.85(8) . . ?
O4 Ta1 O3 77.34(8) . . ?
O4 Ta1 N1 164.71(9) . . ?
O5 Ta1 O1 94.02(9) . . ?
O5 Ta1 O2 92.85(9) . . ?
O5 Ta1 O3 167.88(8) . . ?
O5 Ta1 O4 90.73(9) . . ?
O5 Ta1 N1 104.26(9) . . ?
C1 O1 Ta1 118.86(17) . . ?
C10 O2 Ta1 133.40(19) . . ?
C13 O3 Ta1 117.13(18) . . ?
C18 O4 Ta1 118.18(18) . . ?
C19 O5 Ta1 160.6(2) . . ?
C6 N1 Ta1 109.79(18) . . ?
C8 N1 Ta1 125.6(2) . . ?
C8 N1 C6 123.7(3) . . ?
O1 C1 C2 123.1(3) . . ?
O1 C1 C6 116.2(3) . . ?
C2 C1 C6 120.7(3) . . ?
C1 C2 C3 118.7(3) . . ?
C2 C3 C4 122.0(3) . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C7 121.5(3) . . ?
C5 C4 C7 119.9(3) . . ?
C6 C5 C4 119.8(3) . . ?
C1 C6 N1 112.6(3) . . ?
C5 C6 N1 126.9(3) . . ?
C5 C6 C1 120.0(3) . . ?
N1 C8 C9 121.4(3) . . ?
N1 C8 C11 123.2(3) . . ?
C9 C8 C11 115.4(3) . . ?
C10 C9 C8 125.8(3) . . ?
O2 C10 C9 122.4(3) . . ?
O2 C10 C12 114.3(3) . . ?
C9 C10 C12 123.3(3) . . ?
O3 C13 C14 125.7(3) . . ?
O3 C13 C18 113.7(3) . . ?
C14 C13 C18 120.6(3) . . ?
C13 C14 C15 118.7(3) . . ?
C16 C15 C14 120.4(3) . . ?
C15 C16 C17 121.3(3) . . ?
C18 C17 C16 118.5(3) . . ?
O4 C18 C13 113.6(3) . . ?
O4 C18 C17 126.1(3) . . ?
C17 C18 C13 120.4(3) . . ?
O5 C19 C20 110.5(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 1.968(2) . ?
Ta1 O2 1.977(2) . ?
Ta1 O3 2.011(2) . ?
Ta1 O4 1.976(2) . ?
Ta1 O5 1.848(2) . ?
Ta1 N1 2.218(2) . ?
O1 C1 1.367(4) . ?
O2 C10 1.319(4) . ?
O3 C13 1.355(3) . ?
O4 C18 1.363(4) . ?
O5 C19 1.424(4) . ?
N1 C6 1.436(4) . ?
N1 C8 1.325(4) . ?
C1 C2 1.379(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.390(5) . ?
C3 C4 1.390(4) . ?
C4 C5 1.403(4) . ?
C4 C7 1.510(4) . ?
C5 C6 1.392(4) . ?
C8 C9 1.423(4) . ?
C8 C11 1.499(4) . ?
C9 C10 1.355(4) . ?
C10 C12 1.492(4) . ?
C13 C14 1.381(4) . ?
C13 C18 1.401(4) . ?
C14 C15 1.397(4) . ?
C15 C16 1.377(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.385(4) . ?
C19 C20 1.500(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
-5.1803 -1.7207 -7.6453 -0.0066 -0.1445 0.9895
-8.2762 0.1680 6.5922 0.0241 0.9876 0.1554
6.6945 1.6505 6.1846 0.0017 -0.0526 -0.9986
7.3266 -0.4489 -7.7712 -0.0249 -0.9996 0.0092
-6.7539 -0.0290 -6.9406 -0.3282 0.0458 0.9435
-2.5818 -4.6132 -2.8102 0.7275 -0.0927 0.6798
6.7545 -0.1125 6.9365 0.3545 -0.0492 -0.9338
-1.9838 4.8129 -1.8742 -0.9900 0.1289 -0.0572
