#------------------------------------------------------------------------------
#$Date: 2021-10-30 00:58:42 +0300 (Sat, 30 Oct 2021) $
#$Revision: 270167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129172.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_7129172
loop_
_publ_author_name
'Krempner, Clemens'
'Manankandayalage, Chamila'
'Unruh, Daniel K.'
_publ_section_title
;
 Carbon Monoxide Bond Cleavage Mediated by an Intramolecular Frustrated
 Lewis Pair: Access to New B/N Heterocycles via Selective Incorporation of
 Single Carbon Atoms
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05673E
_journal_year                    2021
_chemical_formula_moiety         'C38 H30 B2 F15 N3 O4'
_chemical_formula_sum            'C38 H30 B2 F15 N3 O4'
_chemical_formula_weight         899.27
_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             2021-04-28
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2021-06-23 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.5980(10)
_cell_angle_beta                 95.5420(10)
_cell_angle_gamma                99.7630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.30660(10)
_cell_length_b                   10.5767(2)
_cell_length_c                   17.8236(2)
_cell_measurement_reflns_used    23911
_cell_measurement_temperature    99.97(17)
_cell_measurement_theta_max      77.2830
_cell_measurement_theta_min      2.5520
_cell_volume                     1850.60(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_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  28.00   0.50    0.14    --  -47.95  19.00 -30.00  104
  2  ω    -41.00  25.00   0.50    0.14    --  -47.95  38.00-150.00  132
  3  ω    -26.00  28.00   0.50    0.14    --   47.95 -19.00   0.00  108
  4  ω     28.00  91.00   0.50    0.14    --   47.95-116.00 -87.00  126
  5  ω     35.00 109.00   0.50    0.56    --  107.75-116.00 -87.00  148
  6  ω     81.00 106.00   0.50    0.56    --  107.75 -94.00-180.00   50
  7  ω     36.00  65.00   0.50    0.56    --  107.75 -94.00-180.00   58
  8  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00-120.00   76
  9  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00 -90.00   76
 10  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00 -30.00   76
 11  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00   0.00   76
 12  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00  60.00   76
 13  ω     74.00 100.00   0.50    0.56    --  107.75 -94.00  90.00   52
 14  ω     70.00 107.00   0.50    0.56    --  107.75-106.00 124.39   74
 15  ω     55.00 139.00   0.50    0.56    --  107.75-165.00 125.00  168
 16  ω     55.00 122.00   0.50    0.14    --   47.95-165.00 125.00  134
 17  ω     43.00 124.00   0.50    0.56    --  107.75-141.00  43.84  162
 18  ω     35.00  73.00   0.50    0.56    --  107.75 -61.00  90.00   76
 19  ω     37.00  63.00   0.50    0.56    --  107.75-106.00 124.39   52
 20  ω     37.00  68.00   0.50    0.56    --  107.75 -61.00 120.00   62
 21  ω     94.00 178.00   0.50    0.56    --  107.75  15.00   0.00  168
 22  ω    101.00 178.00   0.50    0.56    --  107.75 116.00   0.00  154
 23  ω     95.00 178.00   0.50    0.56    --  107.75  30.00-120.00  166
 24  ω     95.00 178.00   0.50    0.56    --  107.75 125.00 -60.00  166
 25  ω     95.00 178.00   0.50    0.56    --  107.75  45.00  90.00  166
 26  ω     98.00 177.00   0.50    0.56    --  107.75  30.00  30.00  158
 27  ω    103.00 170.00   0.50    0.56    --  107.75  30.00 120.00  134
 28  ω     69.00 119.00   0.50    0.14    --   47.95 165.00 147.00  100
 29  ω     69.00 155.00   0.50    0.56    --  107.75 165.00 147.00  172
 30  ω     37.00  73.00   0.50    0.56    --  107.75 -61.00 -60.00   72
 31  ω     35.00 112.00   0.50    0.56    --  107.75-125.00 -30.00  154
 32  ω     35.00 112.00   0.50    0.56    --  107.75-125.00-180.00  154
 33  ω     35.00 102.00   0.50    0.56    --  107.75 -94.00-150.00  134
 34  ω    -41.00  25.00   0.50    0.14    --  -47.95  38.00  90.00  132
 35  ω    -49.00 -14.00   0.50    0.56    --  -86.25  45.00 120.00   70
 36  ω    -83.00  -6.00   0.50    0.14    --  -47.95 116.00   0.00  154
 37  ω    -83.00 -13.00   0.50    0.56    --  -86.25 116.00   0.00  140
 38  ω   -113.00 -33.00   0.50    0.56    --  -86.25 165.00 147.00  160
 39  ω   -113.00 -33.00   0.50    0.14    --  -47.95 165.00 147.00  160
 40  ω   -158.00 -73.00   0.50    0.56    --  -86.25 -45.00 -30.00  170
 41  ω   -120.00 -73.00   0.50    0.14    --  -47.95-125.00-120.00   94
 42  ω   -159.00 -79.00   0.50    0.56    --  -86.25-116.00 -87.00  160
 43  ω   -119.00 -47.00   0.50    0.14    --  -47.95-165.00 125.00  144
 44  ω   -120.00 -73.00   0.50    0.14    --  -47.95-125.00 120.00   94
 45  ω   -138.00 -47.00   0.50    0.56    --  -86.25-165.00 125.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0992195000
_diffrn_orient_matrix_UB_12      0.1016588000
_diffrn_orient_matrix_UB_13      0.0641218000
_diffrn_orient_matrix_UB_21      0.0904313000
_diffrn_orient_matrix_UB_22      0.0284350000
_diffrn_orient_matrix_UB_23      -0.0607466000
_diffrn_orient_matrix_UB_31      -0.0737123000
_diffrn_orient_matrix_UB_32      0.1096569000
_diffrn_orient_matrix_UB_33      -0.0140174000
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.526
_diffrn_reflns_theta_min         2.565
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_recrystallization_method 'Slow evaporation from benzene'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00105(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0402P)²+0.6608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6908
_reflns_number_total             7654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05673e2.cif
_cod_data_source_block           8
_cod_database_code               7129172
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C78  H60  B4  F30  N6  O6  '
_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   0.889
_shelx_estimated_absorpt_t_min   0.810
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 Ternary CH refined with riding coordinates:
 C13(H13), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron loop'
_olex2_submission_original_sample_id kre20_27
_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 1.340
_oxdiff_exptl_absorpt_empirical_full_min 0.657
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
F1 F 0.53722(8) 0.75794(8) 0.20201(4) 0.02710(18) Uani 1 1 d . . . . .
F2 F 0.43470(9) 0.97925(9) 0.21559(6) 0.0380(2) Uani 1 1 d . . . . .
F3 F 0.33386(10) 1.07780(9) 0.34667(7) 0.0457(3) Uani 1 1 d . . . . .
F4 F 0.33991(10) 0.95214(10) 0.46584(6) 0.0439(2) Uani 1 1 d . . . . .
F5 F 0.44765(8) 0.73598(9) 0.45401(5) 0.03064(19) Uani 1 1 d . . . . .
F6 F 0.73797(8) 0.98313(7) 0.25910(5) 0.02831(18) Uani 1 1 d . . . . .
F7 F 0.93041(10) 1.09050(9) 0.18771(6) 0.0405(2) Uani 1 1 d . . . . .
F8 F 1.14901(9) 0.98101(9) 0.16633(6) 0.0405(2) Uani 1 1 d . . . . .
F9 F 1.17163(7) 0.76110(8) 0.21993(5) 0.02714(18) Uani 1 1 d . . . . .
F10 F 0.98265(7) 0.65261(7) 0.29028(4) 0.02313(16) Uani 1 1 d . . . . .
F11 F 0.72847(8) 0.80817(9) 0.47673(5) 0.0325(2) Uani 1 1 d . . . . .
F12 F 0.93579(10) 0.94671(10) 0.58357(6) 0.0487(3) Uani 1 1 d . . . . .
F13 F 1.16763(10) 0.85700(11) 0.59512(6) 0.0484(3) Uani 1 1 d . . . . .
F14 F 1.18976(8) 0.62624(10) 0.49751(6) 0.0367(2) Uani 1 1 d . . . . .
F15 F 0.98444(8) 0.48989(8) 0.38863(5) 0.02722(18) Uani 1 1 d . . . . .
O1 O 0.69593(8) 0.54450(8) 0.23664(5) 0.01863(18) Uani 1 1 d . . . . .
O2 O 0.55236(8) 0.63500(8) 0.32488(5) 0.02006(19) Uani 1 1 d . . . . .
O3 O 0.75703(9) 0.76823(8) 0.31665(5) 0.01964(18) Uani 1 1 d . . . . .
O4 O 0.75275(9) 0.57610(8) 0.37209(5) 0.02057(19) Uani 1 1 d . . . . .
N1 N 0.48494(10) 0.37724(10) 0.19814(6) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.31396(10) 0.40512(10) 0.27481(6) 0.0205(2) Uani 1 1 d . . . . .
N3 N 0.50734(10) 0.34770(10) 0.32392(6) 0.0192(2) Uani 1 1 d . . . . .
C1 C 0.63368(12) 0.38154(12) 0.09697(7) 0.0183(2) Uani 1 1 d . . . . .
C2 C 0.41378(13) 0.29709(12) 0.12547(7) 0.0199(2) Uani 1 1 d . . . . .
C3 C 0.49374(13) 0.29821(12) 0.06624(7) 0.0204(2) Uani 1 1 d . . . . .
C4 C 0.43835(14) 0.22114(13) -0.00771(8) 0.0264(3) Uani 1 1 d . . . . .
H4 H 0.488725 0.218258 -0.048402 0.032 Uiso 1 1 calc R U . . .
C5 C 0.30879(15) 0.14867(14) -0.02124(8) 0.0302(3) Uani 1 1 d . . . . .
H5 H 0.272807 0.099493 -0.071018 0.036 Uiso 1 1 calc R U . . .
C6 C 0.23324(15) 0.14933(14) 0.03885(9) 0.0294(3) Uani 1 1 d . . . . .
H6 H 0.147006 0.100143 0.029299 0.035 Uiso 1 1 calc R U . . .
C7 C 0.28545(13) 0.22308(13) 0.11341(8) 0.0248(3) Uani 1 1 d . . . . .
H7 H 0.235676 0.222881 0.154230 0.030 Uiso 1 1 calc R U . . .
C8 C 0.43455(12) 0.37788(11) 0.26714(7) 0.0179(2) Uani 1 1 d . . . . .
C9 C 0.25814(13) 0.48962(13) 0.23070(8) 0.0250(3) Uani 1 1 d . . . . .
H9A H 0.325715 0.530405 0.205242 0.037 Uiso 1 1 calc R U . . .
H9B H 0.226164 0.556742 0.265361 0.037 Uiso 1 1 calc R U . . .
H9C H 0.185928 0.437149 0.192567 0.037 Uiso 1 1 calc R U . . .
C10 C 0.22539(13) 0.34936(14) 0.32370(9) 0.0272(3) Uani 1 1 d . . . . .
H10A H 0.257431 0.276893 0.338382 0.041 Uiso 1 1 calc R U . . .
H10B H 0.137487 0.318487 0.295385 0.041 Uiso 1 1 calc R U . . .
H10C H 0.223075 0.416061 0.369441 0.041 Uiso 1 1 calc R U . . .
C11 C 0.49706(14) 0.39792(14) 0.40599(8) 0.0242(3) Uani 1 1 d . . . . .
H11A H 0.451965 0.471054 0.411522 0.036 Uiso 1 1 calc R U . . .
H11B H 0.584536 0.426567 0.435050 0.036 Uiso 1 1 calc R U . . .
H11C H 0.447933 0.329062 0.425225 0.036 Uiso 1 1 calc R U . . .
C12 C 0.61310(13) 0.27220(13) 0.30918(8) 0.0228(3) Uani 1 1 d . . . . .
H12A H 0.597164 0.221965 0.256234 0.034 Uiso 1 1 calc R U . . .
H12B H 0.613923 0.213330 0.343225 0.034 Uiso 1 1 calc R U . . .
H12C H 0.697383 0.331922 0.318438 0.034 Uiso 1 1 calc R U . . .
C13 C 0.73874(13) 0.28992(12) 0.09880(8) 0.0219(3) Uani 1 1 d . . . . .
H13 H 0.709033 0.227132 0.129674 0.026 Uiso 1 1 calc R U . . .
C14 C 0.74399(15) 0.20976(14) 0.01653(9) 0.0290(3) Uani 1 1 d . . . . .
H14A H 0.662933 0.143361 0.000126 0.035 Uiso 1 1 calc R U . . .
H14B H 0.817551 0.163730 0.018673 0.035 Uiso 1 1 calc R U . . .
C15 C 0.75999(16) 0.29018(15) -0.04555(9) 0.0329(3) Uani 1 1 d . . . . .
H15A H 0.854206 0.320222 -0.045830 0.040 Uiso 1 1 calc R U . . .
H15B H 0.724413 0.231611 -0.095918 0.040 Uiso 1 1 calc R U . . .
C16 C 0.69277(15) 0.41105(14) -0.03574(8) 0.0287(3) Uani 1 1 d . . . . .
H16A H 0.603186 0.383044 -0.063568 0.034 Uiso 1 1 calc R U . . .
H16B H 0.740846 0.474744 -0.059975 0.034 Uiso 1 1 calc R U . . .
C17 C 0.68499(13) 0.48084(12) 0.04865(7) 0.0207(3) Uani 1 1 d . . . . .
H17 H 0.621527 0.539850 0.047182 0.025 Uiso 1 1 calc R U . . .
C18 C 0.82045(13) 0.56629(12) 0.08814(7) 0.0211(3) Uani 1 1 d . . . . .
H18A H 0.851852 0.624465 0.055722 0.025 Uiso 1 1 calc R U . . .
H18B H 0.808692 0.621159 0.137269 0.025 Uiso 1 1 calc R U . . .
C19 C 0.92672(13) 0.48591(13) 0.10304(8) 0.0237(3) Uani 1 1 d . . . . .
H19A H 1.002414 0.543881 0.137368 0.028 Uiso 1 1 calc R U . . .
H19B H 0.956839 0.450429 0.054312 0.028 Uiso 1 1 calc R U . . .
C20 C 0.87475(13) 0.37185(13) 0.13948(8) 0.0230(3) Uani 1 1 d . . . . .
H20A H 0.867940 0.407693 0.193573 0.028 Uiso 1 1 calc R U . . .
H20B H 0.938684 0.314080 0.137853 0.028 Uiso 1 1 calc R U . . .
C21 C 0.50081(12) 0.74419(12) 0.32899(7) 0.0193(2) Uani 1 1 d . . . . .
C22 C 0.49273(12) 0.80786(13) 0.26865(8) 0.0216(3) Uani 1 1 d . . . . .
C23 C 0.43960(13) 0.91993(13) 0.27481(9) 0.0272(3) Uani 1 1 d . . . . .
C24 C 0.38834(14) 0.96943(13) 0.34127(10) 0.0305(3) Uani 1 1 d . . . . .
C25 C 0.39046(14) 0.90636(14) 0.40118(9) 0.0295(3) Uani 1 1 d . . . . .
C26 C 0.44631(13) 0.79522(13) 0.39466(8) 0.0236(3) Uani 1 1 d . . . . .
C27 C 0.85211(12) 0.81306(12) 0.27770(7) 0.0188(2) Uani 1 1 d . . . . .
C28 C 0.84402(13) 0.92609(12) 0.25001(8) 0.0226(3) Uani 1 1 d . . . . .
C29 C 0.94251(15) 0.98180(13) 0.21326(9) 0.0281(3) Uani 1 1 d . . . . .
C30 C 1.05337(14) 0.92735(14) 0.20224(9) 0.0278(3) Uani 1 1 d . . . . .
C31 C 1.06453(13) 0.81645(13) 0.22909(8) 0.0223(3) Uani 1 1 d . . . . .
C32 C 0.96591(12) 0.76142(12) 0.26616(7) 0.0195(2) Uani 1 1 d . . . . .
C33 C 0.85128(12) 0.64678(13) 0.42752(7) 0.0202(2) Uani 1 1 d . . . . .
C34 C 0.84213(13) 0.76313(14) 0.47972(8) 0.0251(3) Uani 1 1 d . . . . .
C35 C 0.94790(15) 0.83416(15) 0.53510(8) 0.0316(3) Uani 1 1 d . . . . .
C36 C 1.06561(15) 0.78904(16) 0.54111(9) 0.0324(3) Uani 1 1 d . . . . .
C37 C 1.07595(13) 0.67213(15) 0.49168(8) 0.0273(3) Uani 1 1 d . . . . .
C38 C 0.97061(13) 0.60288(13) 0.43642(8) 0.0223(3) Uani 1 1 d . . . . .
B1 B 0.61455(13) 0.44672(13) 0.18484(8) 0.0174(3) Uani 1 1 d . . . . .
B2 B 0.69154(13) 0.63124(13) 0.31087(8) 0.0179(3) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 -3 0.0768
-4 -1 -7 0.0195
2 -7 0 0.0611
6 -1 -7 0.0629
-3 6 -6 0.0787
7 0 0 0.0687
-1 7 -4 0.0870
0 -7 3 0.0599
4 0 8 0.0535
-2 1 11 0.0376
0 -2 12 0.0414
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
B1 O1 B2 137.83(10) . . ?
C21 O2 B2 122.49(10) . . ?
C27 O3 B2 128.70(10) . . ?
C33 O4 B2 123.09(10) . . ?
C2 N1 B1 109.21(10) . . ?
C8 N1 C2 121.68(10) . . ?
C8 N1 B1 129.04(11) . . ?
C8 N2 C9 121.37(11) . . ?
C8 N2 C10 123.73(11) . . ?
C10 N2 C9 114.83(10) . . ?
C8 N3 C11 122.58(11) . . ?
C8 N3 C12 122.16(11) . . ?
C11 N3 C12 115.00(10) . . ?
C3 C1 C13 110.54(10) . . ?
C3 C1 C17 115.07(10) . . ?
C3 C1 B1 100.47(10) . . ?
C13 C1 B1 109.00(10) . . ?
C17 C1 C13 106.14(10) . . ?
C17 C1 B1 115.54(10) . . ?
C3 C2 N1 110.64(11) . . ?
C7 C2 N1 126.39(12) . . ?
C7 C2 C3 122.92(12) . . ?
C2 C3 C1 111.80(11) . . ?
C4 C3 C1 131.15(12) . . ?
C4 C3 C2 116.97(12) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.89(13) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.45(13) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.38(13) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 118.37(13) . . ?
C2 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
N2 C8 N1 119.93(11) . . ?
N3 C8 N1 118.34(11) . . ?
N3 C8 N2 121.71(11) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 107.6 . . ?
C14 C13 C1 110.49(11) . . ?
C14 C13 H13 107.6 . . ?
C20 C13 C1 110.34(10) . . ?
C20 C13 H13 107.6 . . ?
C20 C13 C14 113.01(11) . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C13 C14 C15 115.60(11) . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C14 116.09(11) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C15 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C15 C16 C17 115.49(12) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C1 C17 H17 107.7 . . ?
C16 C17 C1 112.17(10) . . ?
C16 C17 H17 107.7 . . ?
C18 C17 C1 110.57(10) . . ?
C18 C17 C16 110.87(11) . . ?
C18 C17 H17 107.7 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.73(10) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.33(11) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C13 C20 H20A 108.9 . . ?
C13 C20 H20B 108.9 . . ?
C19 C20 C13 113.57(11) . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
O2 C21 C22 123.34(12) . . ?
O2 C21 C26 119.80(12) . . ?
C26 C21 C22 116.79(11) . . ?
F1 C22 C21 119.16(11) . . ?
F1 C22 C23 118.94(12) . . ?
C23 C22 C21 121.90(13) . . ?
F2 C23 C22 120.14(14) . . ?
F2 C23 C24 119.98(12) . . ?
C22 C23 C24 119.86(13) . . ?
F3 C24 C23 119.85(14) . . ?
F3 C24 C25 120.29(14) . . ?
C25 C24 C23 119.85(12) . . ?
F4 C25 C24 120.72(13) . . ?
F4 C25 C26 119.69(14) . . ?
C24 C25 C26 119.59(13) . . ?
F5 C26 C21 119.66(11) . . ?
F5 C26 C25 118.40(12) . . ?
C25 C26 C21 121.95(13) . . ?
O3 C27 C28 119.06(11) . . ?
O3 C27 C32 125.06(11) . . ?
C32 C27 C28 115.74(11) . . ?
F6 C28 C27 119.80(12) . . ?
F6 C28 C29 118.21(12) . . ?
C29 C28 C27 121.99(12) . . ?
F7 C29 C28 119.85(13) . . ?
F7 C29 C30 119.45(13) . . ?
C30 C29 C28 120.71(12) . . ?
F8 C30 C29 120.84(12) . . ?
F8 C30 C31 120.44(13) . . ?
C29 C30 C31 118.71(13) . . ?
F9 C31 C30 120.45(12) . . ?
F9 C31 C32 119.21(11) . . ?
C30 C31 C32 120.34(12) . . ?
F10 C32 C27 120.26(11) . . ?
F10 C32 C31 117.22(11) . . ?
C31 C32 C27 122.52(12) . . ?
O4 C33 C34 124.00(11) . . ?
O4 C33 C38 119.68(11) . . ?
C38 C33 C34 116.30(12) . . ?
F11 C34 C33 119.59(12) . . ?
F11 C34 C35 118.60(12) . . ?
C35 C34 C33 121.81(12) . . ?
F12 C35 C34 120.02(13) . . ?
F12 C35 C36 119.77(13) . . ?
C36 C35 C34 120.21(13) . . ?
F13 C36 C35 120.29(14) . . ?
F13 C36 C37 120.56(13) . . ?
C37 C36 C35 119.14(13) . . ?
F14 C37 C36 119.74(13) . . ?
F14 C37 C38 120.09(13) . . ?
C38 C37 C36 120.17(12) . . ?
F15 C38 C33 119.02(12) . . ?
F15 C38 C37 118.66(12) . . ?
C37 C38 C33 122.31(12) . . ?
O1 B1 N1 125.06(11) . . ?
O1 B1 C1 128.32(11) . . ?
N1 B1 C1 106.61(10) . . ?
O1 B2 O2 111.24(10) . . ?
O1 B2 O3 112.62(10) . . ?
O1 B2 O4 107.70(10) . . ?
O3 B2 O2 106.49(10) . . ?
O3 B2 O4 111.68(10) . . ?
O4 B2 O2 107.00(10) . . ?
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
F1 C22 1.3468(15) . ?
F2 C23 1.3415(17) . ?
F3 C24 1.3488(16) . ?
F4 C25 1.3387(17) . ?
F5 C26 1.3420(16) . ?
F6 C28 1.3417(15) . ?
F7 C29 1.3456(16) . ?
F8 C30 1.3394(16) . ?
F9 C31 1.3416(15) . ?
F10 C32 1.3447(14) . ?
F11 C34 1.3381(15) . ?
F12 C35 1.3422(17) . ?
F13 C36 1.3399(17) . ?
F14 C37 1.3467(16) . ?
F15 C38 1.3458(15) . ?
O1 B1 1.3286(17) . ?
O1 B2 1.4458(16) . ?
O2 C21 1.3417(15) . ?
O2 B2 1.4852(16) . ?
O3 C27 1.3357(15) . ?
O3 B2 1.4681(16) . ?
O4 C33 1.3389(16) . ?
O4 B2 1.4825(16) . ?
N1 C2 1.4356(16) . ?
N1 C8 1.3797(16) . ?
N1 B1 1.4781(17) . ?
N2 C8 1.3355(16) . ?
N2 C9 1.4634(16) . ?
N2 C10 1.4613(17) . ?
N3 C8 1.3283(16) . ?
N3 C11 1.4639(16) . ?
N3 C12 1.4676(16) . ?
C1 C3 1.5371(17) . ?
C1 C13 1.5734(17) . ?
C1 C17 1.5552(17) . ?
C1 B1 1.6129(18) . ?
C2 C3 1.4014(18) . ?
C2 C7 1.3888(18) . ?
C3 C4 1.3986(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(2) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.5364(19) . ?
C13 C20 1.5360(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.541(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.540(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.5404(18) . ?
C17 H17 0.9800 . ?
C17 C18 1.5383(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.5332(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.5342(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.3909(18) . ?
C21 C26 1.3896(18) . ?
C22 C23 1.3755(19) . ?
C23 C24 1.379(2) . ?
C24 C25 1.377(2) . ?
C25 C26 1.3819(19) . ?
C27 C28 1.4011(18) . ?
C27 C32 1.3897(18) . ?
C28 C29 1.379(2) . ?
C29 C30 1.376(2) . ?
C30 C31 1.378(2) . ?
C31 C32 1.3803(18) . ?
C33 C34 1.3949(19) . ?
C33 C38 1.3934(18) . ?
C34 C35 1.385(2) . ?
C35 C36 1.380(2) . ?
C36 C37 1.380(2) . ?
C37 C38 1.376(2) . ?
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
F1 C22 C23 F2 -1.16(19) . . . . ?
F1 C22 C23 C24 177.25(12) . . . . ?
F2 C23 C24 F3 -0.3(2) . . . . ?
F2 C23 C24 C25 178.35(12) . . . . ?
F3 C24 C25 F4 -0.7(2) . . . . ?
F3 C24 C25 C26 179.82(13) . . . . ?
F4 C25 C26 F5 0.2(2) . . . . ?
F4 C25 C26 C21 -179.62(12) . . . . ?
F6 C28 C29 F7 0.0(2) . . . . ?
F6 C28 C29 C30 -179.89(12) . . . . ?
F7 C29 C30 F8 -0.1(2) . . . . ?
F7 C29 C30 C31 179.68(13) . . . . ?
F8 C30 C31 F9 0.3(2) . . . . ?
F8 C30 C31 C32 179.92(12) . . . . ?
F9 C31 C32 F10 -0.94(17) . . . . ?
F9 C31 C32 C27 -179.92(11) . . . . ?
F11 C34 C35 F12 -1.0(2) . . . . ?
F11 C34 C35 C36 178.45(14) . . . . ?
F12 C35 C36 F13 0.1(2) . . . . ?
F12 C35 C36 C37 179.02(14) . . . . ?
F13 C36 C37 F14 -0.3(2) . . . . ?
F13 C36 C37 C38 179.93(14) . . . . ?
F14 C37 C38 F15 -0.4(2) . . . . ?
F14 C37 C38 C33 -179.36(12) . . . . ?
O2 C21 C22 F1 0.70(18) . . . . ?
O2 C21 C22 C23 -179.82(12) . . . . ?
O2 C21 C26 F5 1.08(19) . . . . ?
O2 C21 C26 C25 -179.12(12) . . . . ?
O3 C27 C28 F6 -3.68(18) . . . . ?
O3 C27 C28 C29 176.27(12) . . . . ?
O3 C27 C32 F10 4.75(19) . . . . ?
O3 C27 C32 C31 -176.29(12) . . . . ?
O4 C33 C34 F11 1.4(2) . . . . ?
O4 C33 C34 C35 -178.68(13) . . . . ?
O4 C33 C38 F15 0.21(18) . . . . ?
O4 C33 C38 C37 179.16(12) . . . . ?
N1 C2 C3 C1 1.37(14) . . . . ?
N1 C2 C3 C4 178.32(11) . . . . ?
N1 C2 C7 C6 -178.92(12) . . . . ?
C1 C3 C4 C5 177.17(13) . . . . ?
C1 C13 C14 C15 50.50(16) . . . . ?
C1 C13 C20 C19 -56.04(14) . . . . ?
C1 C17 C18 C19 56.06(14) . . . . ?
C2 N1 C8 N2 -55.00(16) . . . . ?
C2 N1 C8 N3 123.32(12) . . . . ?
C2 N1 B1 O1 168.54(11) . . . . ?
C2 N1 B1 C1 -10.82(13) . . . . ?
C2 C3 C4 C5 0.93(19) . . . . ?
C3 C1 C13 C14 61.82(13) . . . . ?
C3 C1 C13 C20 -172.49(10) . . . . ?
C3 C1 C17 C16 -60.23(14) . . . . ?
C3 C1 C17 C18 175.45(10) . . . . ?
C3 C1 B1 O1 -168.58(12) . . . . ?
C3 C1 B1 N1 10.76(12) . . . . ?
C3 C2 C7 C6 -1.5(2) . . . . ?
C3 C4 C5 C6 -1.4(2) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C5 C6 C7 C2 1.0(2) . . . . ?
C7 C2 C3 C1 -176.40(11) . . . . ?
C7 C2 C3 C4 0.54(19) . . . . ?
C8 N1 C2 C3 -170.99(11) . . . . ?
C8 N1 C2 C7 6.69(19) . . . . ?
C8 N1 B1 O1 -14.5(2) . . . . ?
C8 N1 B1 C1 166.17(11) . . . . ?
C9 N2 C8 N1 -28.16(17) . . . . ?
C9 N2 C8 N3 153.57(12) . . . . ?
C10 N2 C8 N1 148.68(12) . . . . ?
C10 N2 C8 N3 -29.59(19) . . . . ?
C11 N3 C8 N1 152.58(11) . . . . ?
C11 N3 C8 N2 -29.12(18) . . . . ?
C12 N3 C8 N1 -21.27(17) . . . . ?
C12 N3 C8 N2 157.02(11) . . . . ?
C13 C1 C3 C2 107.51(12) . . . . ?
C13 C1 C3 C4 -68.87(17) . . . . ?
C13 C1 C17 C16 62.36(13) . . . . ?
C13 C1 C17 C18 -61.96(13) . . . . ?
C13 C1 B1 O1 75.25(15) . . . . ?
C13 C1 B1 N1 -105.41(11) . . . . ?
C13 C14 C15 C16 -33.58(19) . . . . ?
C14 C13 C20 C19 68.22(14) . . . . ?
C14 C15 C16 C17 31.45(18) . . . . ?
C15 C16 C17 C1 -47.33(16) . . . . ?
C15 C16 C17 C18 76.82(14) . . . . ?
C16 C17 C18 C19 -69.00(14) . . . . ?
C17 C1 C3 C2 -132.28(11) . . . . ?
C17 C1 C3 C4 51.33(18) . . . . ?
C17 C1 C13 C14 -63.60(13) . . . . ?
C17 C1 C13 C20 62.10(13) . . . . ?
C17 C1 B1 O1 -44.12(17) . . . . ?
C17 C1 B1 N1 135.22(11) . . . . ?
C17 C18 C19 C20 -46.81(15) . . . . ?
C18 C19 C20 C13 47.01(15) . . . . ?
C20 C13 C14 C15 -73.67(16) . . . . ?
C21 O2 B2 O1 -113.77(12) . . . . ?
C21 O2 B2 O3 9.29(15) . . . . ?
C21 O2 B2 O4 128.85(11) . . . . ?
C21 C22 C23 F2 179.36(11) . . . . ?
C21 C22 C23 C24 -2.2(2) . . . . ?
C22 C21 C26 F5 178.16(11) . . . . ?
C22 C21 C26 C25 -2.03(19) . . . . ?
C22 C23 C24 F3 -178.68(12) . . . . ?
C22 C23 C24 C25 -0.1(2) . . . . ?
C23 C24 C25 F4 -179.30(13) . . . . ?
C23 C24 C25 C26 1.2(2) . . . . ?
C24 C25 C26 F5 179.70(12) . . . . ?
C24 C25 C26 C21 -0.1(2) . . . . ?
C26 C21 C22 F1 -176.27(11) . . . . ?
C26 C21 C22 C23 3.21(19) . . . . ?
C27 O3 B2 O1 -24.38(17) . . . . ?
C27 O3 B2 O2 -146.56(11) . . . . ?
C27 O3 B2 O4 96.96(14) . . . . ?
C27 C28 C29 F7 -179.93(12) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C28 C27 C32 F10 -179.63(11) . . . . ?
C28 C27 C32 C31 -0.68(18) . . . . ?
C28 C29 C30 F8 179.78(13) . . . . ?
C28 C29 C30 C31 -0.4(2) . . . . ?
C29 C30 C31 F9 -179.51(12) . . . . ?
C29 C30 C31 C32 0.1(2) . . . . ?
C30 C31 C32 F10 179.44(12) . . . . ?
C30 C31 C32 C27 0.5(2) . . . . ?
C32 C27 C28 F6 -179.57(11) . . . . ?
C32 C27 C28 C29 0.38(19) . . . . ?
C33 O4 B2 O1 127.23(11) . . . . ?
C33 O4 B2 O2 -113.09(12) . . . . ?
C33 O4 B2 O3 3.07(16) . . . . ?
C33 C34 C35 F12 179.04(14) . . . . ?
C33 C34 C35 C36 -1.5(2) . . . . ?
C34 C33 C38 F15 178.83(11) . . . . ?
C34 C33 C38 C37 -2.2(2) . . . . ?
C34 C35 C36 F13 -179.39(15) . . . . ?
C34 C35 C36 C37 -0.4(2) . . . . ?
C35 C36 C37 F14 -179.26(14) . . . . ?
C35 C36 C37 C38 1.0(2) . . . . ?
C36 C37 C38 F15 179.36(13) . . . . ?
C36 C37 C38 C33 0.4(2) . . . . ?
C38 C33 C34 F11 -177.20(12) . . . . ?
C38 C33 C34 C35 2.8(2) . . . . ?
B1 O1 B2 O2 -18.3(2) . . . . ?
B1 O1 B2 O3 -137.80(13) . . . . ?
B1 O1 B2 O4 98.61(16) . . . . ?
B1 N1 C2 C3 6.26(14) . . . . ?
B1 N1 C2 C7 -176.06(12) . . . . ?
B1 N1 C8 N2 128.33(13) . . . . ?
B1 N1 C8 N3 -53.35(17) . . . . ?
B1 C1 C3 C2 -7.50(13) . . . . ?
B1 C1 C3 C4 176.11(13) . . . . ?
B1 C1 C13 C14 171.35(10) . . . . ?
B1 C1 C13 C20 -62.96(13) . . . . ?
B1 C1 C17 C16 -176.71(11) . . . . ?
B1 C1 C17 C18 58.97(14) . . . . ?
B2 O1 B1 N1 -12.1(2) . . . . ?
B2 O1 B1 C1 167.13(13) . . . . ?
B2 O2 C21 C22 59.35(17) . . . . ?
B2 O2 C21 C26 -123.77(13) . . . . ?
B2 O3 C27 C28 138.21(13) . . . . ?
B2 O3 C27 C32 -46.31(18) . . . . ?
B2 O4 C33 C34 58.27(18) . . . . ?
B2 O4 C33 C38 -123.23(13) . . . . ?
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
-3.9982 5.9971 -2.9979 0.0207 -0.0089 0.9944
-3.9998 -0.9999 -6.9902 -0.9467 0.0345 0.2832
1.9984 -6.9968 0.0026 -0.5128 -0.0184 -0.9146
5.9951 -1.0007 -6.9955 0.0445 0.9386 -0.4536
-2.9995 5.9967 -5.9954 -0.0724 0.2635 0.9627
6.9964 -0.0005 -0.0037 0.6939 0.6329 -0.5157
-0.9999 6.9963 -3.9990 0.3556 0.3514 0.8970
0.0002 -6.9963 3.0006 -0.5188 -0.3812 -0.8093
4.0000 0.0005 7.9897 0.9092 -0.1236 -0.4068
-1.9961 1.0008 10.9893 0.6083 -0.8196 0.1028
0.0029 -1.9979 11.9887 0.5659 -0.7848 -0.3873
