#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:46:21 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715775.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_7715775
loop_
_publ_author_name
'Beckmann, J. Louis'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Lamm, Jan-Hendrik'
'Mitzel, Norbert W.'
_publ_section_title
;
 Bidentate boron Lewis acids: synthesis by tin boron exchange reaction and
 host-guest complex formation.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7958
_journal_page_last               7964
_journal_paper_doi               10.1039/d4dt00782d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H8 B2 F20'
_chemical_formula_sum            'C42 H8 B2 F20'
_chemical_formula_weight         914.10
_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             2021-04-30
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0176(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8509(2)
_cell_length_b                   7.70443(10)
_cell_length_c                   22.3199(3)
_cell_measurement_reflns_used    30831
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3360
_cell_measurement_theta_min      2.7820
_cell_volume                     3394.79(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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      6.00  33.00   1.00    1.00    --  -38.50  37.00 -90.00   27
  2  ω   -101.00 -69.00   1.00    1.00    --  -38.50 -57.00-120.00   32
  3  ω    -51.00 -10.00   1.00    1.00    --  -38.50 125.00 -60.00   41
  4  ω    -85.00 -10.00   1.00    1.00    --  -38.50 125.00  30.00   75
  5  ω    -58.00   0.00   1.00    1.00    --  -38.50  37.00 -90.00   58
  6  ω    -47.00 -14.00   1.00    1.00    --  -38.50 -57.00-120.00   33
  7  ω    -48.00  13.00   1.00    1.00    --  -38.50  57.00-180.00   61
  8  ω     23.00 114.00   1.00    1.00    --   42.70  37.00-150.00   91
  9  ω     12.00  37.00   1.00    1.00    --   42.70  78.00-172.62   25
 10  ω     15.00  42.00   1.00    1.00    --   42.70  76.00-138.67   27
 11  ω     23.00 111.00   1.00    1.00    --   42.70  37.00 -60.00   88
 12  ω     12.00  41.00   1.00    1.00    --   42.70  79.00   9.58   29
 13  ω     13.00  41.00   1.00    1.00    --   42.70  81.00  59.99   28
 14  ω     51.00 103.00   1.00    1.00    --   42.70  69.00 -14.69   52
 15  ω     24.00 114.00   1.00    1.00    --   42.70  37.00  90.00   90
 16  ω     20.00  47.00   1.00    1.00    --   42.70  57.00 120.00   27
 17  ω     61.00 107.00   1.00    1.00    --   42.70  57.00 120.00   46
 18  ω     12.00  39.00   1.00    1.00    --   42.70  78.00 139.01   27
 19  ω     12.00  41.00   1.00    1.00    --   42.70  79.00 -97.57   29
 20  ω      7.00  74.00   1.00    1.00    --   42.70 -99.00 -60.00   67
 21  ω     17.00  45.00   1.00    1.00    --   42.70  69.00 -14.69   28
 22  ω     83.00 110.00   1.00    2.16    --  111.00  70.00 130.04   27
 23  ω    134.00 177.00   1.00    2.16    --  111.00  67.00 -45.86   43
 24  ω     84.00 171.00   1.00    2.16    --  111.00  66.00   3.29   87
 25  ω     34.00 107.00   1.00    2.16    --  111.00-100.00  99.56   73
 26  ω    129.00 178.00   1.00    2.16    --  111.00  68.00 152.60   49
 27  ω     40.00 107.00   1.00    2.16    --  111.00 -77.00 120.00   67
 28  ω    136.00 163.00   1.00    2.16    --  111.00  61.00-150.00   27
 29  ω     85.00 178.00   1.00    2.16    --  111.00  61.00-120.00   93
 30  ω     86.00 111.00   1.00    2.16    --  111.00  61.00   0.00   25
 31  ω     83.00 110.00   1.00    2.16    --  111.00  67.00 -45.86   27
 32  ω     83.00 109.00   1.00    2.16    --  111.00  68.00 152.60   26
 33  ω     85.00 113.00   1.00    2.16    --  111.00  61.00  60.00   28
 34  ω     53.00 123.00   1.00    2.16    --  111.00-138.00  24.44   70
 35  ω     87.00 113.00   1.00    2.16    --  111.00  50.00  37.82   26
 36  ω     83.00 109.00   1.00    2.16    --  111.00  70.00-168.44   26
 37  ω     85.00 111.00   1.00    2.16    --  111.00  62.00  -5.81   26
 38  ω     83.00 111.00   1.00    2.16    --  111.00  68.00 -84.22   28
 39  ω     88.00 122.00   1.00    2.16    --  111.00  49.00  -4.99   34
 40  ω     85.00 112.00   1.00    2.16    --  111.00  61.00 120.00   27
 41  ω     85.00 178.00   1.00    2.16    --  111.00  61.00  76.21   93
 42  ω    139.00 178.00   1.00    2.16    --  111.00  61.00  90.00   39
 43  ω     89.00 131.00   1.00    2.16    --  111.00  45.00-120.00   42
 44  ω     89.00 116.00   1.00    2.16    --  111.00  45.00 -90.00   27
 45  ω     85.00 114.00   1.00    2.16    --  111.00  61.00  90.00   29
 46  ω     85.00 118.00   1.00    2.16    --  111.00  61.00-180.00   33
 47  ω    120.00 177.00   1.00    2.16    --  111.00  67.00 -93.16   57
 48  ω     85.00 111.00   1.00    2.16    --  111.00  61.00 -30.00   26
 49  ω     87.00 159.00   1.00    2.16    --  111.00  51.00-162.13   72
 50  ω     89.00 115.00   1.00    2.16    --  111.00  45.00 150.00   26
 51  ω     90.00 115.00   1.00    2.16    --  111.00  45.00 120.00   25
 52  ω     87.00 114.00   1.00    2.16    --  111.00  51.00 120.17   27
 53  ω     44.00 107.00   1.00    2.16    --  111.00 -94.00-120.00   63
 54  ω     85.00 111.00   1.00    2.16    --  111.00  61.00 -60.00   26
 55  ω    121.00 175.00   1.00    2.16    --  111.00  61.00 -60.00   54
 56  ω     85.00 112.00   1.00    2.16    --  111.00  61.00-150.00   27
 57  ω     44.00 113.00   1.00    2.16    --  111.00-125.00  90.00   69
 58  ω     83.00 109.00   1.00    2.16    --  111.00  67.00 -93.16   26
 59  ω    102.00 141.00   1.00    2.16    --  111.00 -77.00 -90.00   39
 60  ω     44.00  79.00   1.00    2.16    --  111.00 -77.00 -90.00   35
 61  ω    142.00 177.00   1.00    2.16    --  111.00  66.00  41.44   35
 62  ω     85.00 112.00   1.00    2.16    --  111.00  61.00 150.00   27
 63  ω     86.00 113.00   1.00    2.16    --  111.00  55.00 -37.93   27
 64  ω     84.00 113.00   1.00    2.16    --  111.00  66.00  41.44   29
 65  ω     42.00 113.00   1.00    2.16    --  111.00-125.00-120.00   71
 66  ω     85.00 108.00   1.00    2.16    --  111.00  61.00  30.00   23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0540217000
_diffrn_orient_matrix_UB_12      0.0250415000
_diffrn_orient_matrix_UB_13      0.0540821000
_diffrn_orient_matrix_UB_21      -0.0512279000
_diffrn_orient_matrix_UB_22      0.1035979000
_diffrn_orient_matrix_UB_23      0.0330791000
_diffrn_orient_matrix_UB_31      -0.0233829000
_diffrn_orient_matrix_UB_32      -0.1692057000
_diffrn_orient_matrix_UB_33      0.0282327000
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.370
_diffrn_reflns_theta_min         2.835
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.102a (Rigaku Oxford Diffraction, 2021)
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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0303
_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)+(0.0445P)²+1.4503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6380
_reflns_number_total             7084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00782d2.cif
_cod_data_source_block           3d
_cod_depositor_comments
'Adding full bibliography for 7715770--7715781.cif.'
_cod_original_cell_volume        3394.80(7)
_cod_database_code               7715775
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C42 H8 B2 F20'
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
;
_olex2_date_sample_data_collection 2021-04-30
_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 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.824
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
F1 F 0.21055(4) 0.39197(12) 0.78371(4) 0.03221(19) Uani 1 1 d . . . . .
F2 F 0.11733(4) 0.35037(12) 0.85983(3) 0.0344(2) Uani 1 1 d . . . . .
F3 F -0.00001(4) 0.18076(12) 0.82444(4) 0.03340(19) Uani 1 1 d . . . . .
F4 F -0.02209(4) 0.04930(12) 0.71154(4) 0.03282(19) Uani 1 1 d . . . . .
F5 F 0.06994(4) 0.08541(11) 0.63424(3) 0.02743(17) Uani 1 1 d . . . . .
F6 F 0.08240(4) 0.42857(11) 0.59153(3) 0.02656(17) Uani 1 1 d . . . . .
F7 F 0.04821(4) 0.39623(11) 0.47272(3) 0.02976(18) Uani 1 1 d . . . . .
F8 F 0.12867(5) 0.21807(12) 0.40422(4) 0.0368(2) Uani 1 1 d . . . . .
F9 F 0.24386(4) 0.06310(11) 0.45574(4) 0.03203(19) Uani 1 1 d . . . . .
F10 F 0.27812(4) 0.08771(11) 0.57426(4) 0.02834(17) Uani 1 1 d . . . . .
F11 F 0.29958(4) 0.61208(12) 0.55804(3) 0.03065(18) Uani 1 1 d . . . . .
F12 F 0.19689(5) 0.76719(13) 0.60412(4) 0.0405(2) Uani 1 1 d . . . . .
F13 F 0.08189(5) 0.84658(13) 0.53277(5) 0.0453(2) Uani 1 1 d . . . . .
F14 F 0.06964(4) 0.76093(13) 0.41405(4) 0.0411(2) Uani 1 1 d . . . . .
F15 F 0.17017(4) 0.59905(11) 0.36705(3) 0.02929(18) Uani 1 1 d . . . . .
F16 F 0.27875(4) 0.80705(10) 0.34676(3) 0.02598(17) Uani 1 1 d . . . . .
F17 F 0.30546(4) 0.80092(11) 0.23179(4) 0.02960(18) Uani 1 1 d . . . . .
F18 F 0.34423(4) 0.50128(12) 0.18145(3) 0.03076(19) Uani 1 1 d . . . . .
F19 F 0.36360(5) 0.21011(11) 0.25009(4) 0.03336(19) Uani 1 1 d . . . . .
F20 F 0.34081(4) 0.21440(10) 0.36503(3) 0.02918(18) Uani 1 1 d . . . . .
C1 C 0.39963(6) 0.24238(17) 0.72448(6) 0.0216(2) Uani 1 1 d . . . . .
C2 C 0.44950(6) 0.22135(17) 0.68223(5) 0.0198(2) Uani 1 1 d . . . . .
C3 C 0.43609(6) 0.26409(16) 0.62135(5) 0.0199(2) Uani 1 1 d . . . . .
H3 H 0.393803 0.314961 0.607180 0.024 Uiso 1 1 calc R . . . .
C4 C 0.48398(6) 0.23308(16) 0.58096(5) 0.0185(2) Uani 1 1 d . . . . .
C5 C 0.47157(6) 0.27417(16) 0.51764(5) 0.0195(2) Uani 1 1 d . . . . .
C6 C 0.51916(6) 0.23338(17) 0.47898(5) 0.0217(2) Uani 1 1 d . . . . .
H6 H 0.510465 0.261361 0.437433 0.026 Uiso 1 1 calc R . . . .
C7 C 0.58054(6) 0.15071(17) 0.50023(6) 0.0219(2) Uani 1 1 d . . . . .
H7 H 0.612379 0.122290 0.472830 0.026 Uiso 1 1 calc R . . . .
C8 C 0.59444(6) 0.11133(16) 0.55990(6) 0.0207(2) Uani 1 1 d . . . . .
H8 H 0.636095 0.056577 0.573646 0.025 Uiso 1 1 calc R . . . .
C9 C 0.54710(6) 0.15148(16) 0.60198(5) 0.0188(2) Uani 1 1 d . . . . .
C10 C 0.56066(6) 0.11278(17) 0.66319(5) 0.0201(2) Uani 1 1 d . . . . .
H10 H 0.602774 0.060986 0.677341 0.024 Uiso 1 1 calc R . . . .
C11 C 0.51384(6) 0.14835(17) 0.70411(5) 0.0198(2) Uani 1 1 d . . . . .
C12 C 0.52825(6) 0.11214(18) 0.76699(5) 0.0226(3) Uani 1 1 d . . . . .
H12 H 0.571187 0.065880 0.781690 0.027 Uiso 1 1 calc R . . . .
C13 C 0.48121(6) 0.14303(18) 0.80629(6) 0.0243(3) Uani 1 1 d . . . . .
H13 H 0.492256 0.122534 0.848135 0.029 Uiso 1 1 calc R . . . .
C14 C 0.41618(6) 0.20541(18) 0.78477(6) 0.0242(3) Uani 1 1 d . . . . .
H14 H 0.383310 0.222192 0.812251 0.029 Uiso 1 1 calc R . . . .
C15 C 0.33150(6) 0.28281(18) 0.70268(6) 0.0235(3) Uani 1 1 d . . . . .
C16 C 0.27250(7) 0.29699(19) 0.68332(6) 0.0254(3) Uani 1 1 d . . . . .
C17 C 0.14468(6) 0.24573(17) 0.70410(6) 0.0214(2) Uani 1 1 d . . . . .
C18 C 0.15415(6) 0.30674(18) 0.76349(6) 0.0240(3) Uani 1 1 d . . . . .
C19 C 0.10631(7) 0.28689(19) 0.80385(6) 0.0254(3) Uani 1 1 d . . . . .
C20 C 0.04659(7) 0.20122(18) 0.78596(6) 0.0253(3) Uani 1 1 d . . . . .
C21 C 0.03517(6) 0.13548(18) 0.72825(6) 0.0243(3) Uani 1 1 d . . . . .
C22 C 0.08357(6) 0.15800(17) 0.68897(6) 0.0221(2) Uani 1 1 d . . . . .
C23 C 0.18125(6) 0.25788(17) 0.58878(6) 0.0210(2) Uani 1 1 d . . . . .
C24 C 0.12306(6) 0.33337(17) 0.55965(6) 0.0212(2) Uani 1 1 d . . . . .
C25 C 0.10455(6) 0.32012(17) 0.49856(6) 0.0231(3) Uani 1 1 d . . . . .
C26 C 0.14553(7) 0.22876(18) 0.46340(6) 0.0251(3) Uani 1 1 d . . . . .
C27 C 0.20430(7) 0.15255(17) 0.48977(6) 0.0241(3) Uani 1 1 d . . . . .
C28 C 0.22133(6) 0.16864(17) 0.55126(6) 0.0221(2) Uani 1 1 d . . . . .
C29 C 0.41017(6) 0.35557(17) 0.49374(5) 0.0210(2) Uani 1 1 d . . . . .
C30 C 0.35909(6) 0.42482(17) 0.47033(5) 0.0217(2) Uani 1 1 d . . . . .
C31 C 0.24179(6) 0.60425(17) 0.45922(6) 0.0217(2) Uani 1 1 d . . . . .
C32 C 0.24447(7) 0.64780(18) 0.52040(6) 0.0246(3) Uani 1 1 d . . . . .
C33 C 0.19169(8) 0.72863(19) 0.54511(6) 0.0299(3) Uani 1 1 d . . . . .
C34 C 0.13299(7) 0.76902(19) 0.50909(7) 0.0323(3) Uani 1 1 d . . . . .
C35 C 0.12713(7) 0.72632(19) 0.44877(7) 0.0297(3) Uani 1 1 d . . . . .
C36 C 0.18064(7) 0.64481(18) 0.42525(6) 0.0245(3) Uani 1 1 d . . . . .
C37 C 0.30994(6) 0.51192(17) 0.36222(5) 0.0201(2) Uani 1 1 d . . . . .
C38 C 0.30011(6) 0.65614(17) 0.32469(6) 0.0213(2) Uani 1 1 d . . . . .
C39 C 0.31299(6) 0.65550(18) 0.26500(6) 0.0232(3) Uani 1 1 d . . . . .
C40 C 0.33417(6) 0.50539(19) 0.23955(5) 0.0233(3) Uani 1 1 d . . . . .
C41 C 0.34429(6) 0.35824(18) 0.27450(6) 0.0238(3) Uani 1 1 d . . . . .
C42 C 0.33254(6) 0.36441(17) 0.33437(6) 0.0216(2) Uani 1 1 d . . . . .
B1 B 0.19982(7) 0.26980(19) 0.65926(6) 0.0218(3) Uani 1 1 d . . . . .
B2 B 0.30271(7) 0.51441(19) 0.43200(6) 0.0201(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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0180
1 0 1 0.0180
1 -1 -1 0.1456
2 -1 -2 0.1129
-1 1 1 0.1375
-1 0 1 0.1546
1 0 -1 0.1546
-9 -3 8 0.1745
1 5 -5 0.1427
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
C14 C1 C2 120.20(11) . . ?
C14 C1 C15 119.92(11) . . ?
C15 C1 C2 119.51(11) . . ?
C3 C2 C1 122.30(11) . . ?
C3 C2 C11 119.75(11) . . ?
C11 C2 C1 117.91(11) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.94(11) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 122.42(11) . . ?
C3 C4 C9 119.56(11) . . ?
C9 C4 C5 117.98(11) . . ?
C6 C5 C4 120.27(11) . . ?
C6 C5 C29 118.75(11) . . ?
C29 C5 C4 120.98(11) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.03(11) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.45(11) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.85(11) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 119.41(11) . . ?
C10 C9 C4 119.03(11) . . ?
C10 C9 C8 121.57(11) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.63(11) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C2 118.97(11) . . ?
C10 C11 C12 121.67(11) . . ?
C12 C11 C2 119.36(11) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.05(12) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.14(11) . . ?
C14 C13 H13 119.9 . . ?
C1 C14 C13 121.11(11) . . ?
C1 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C1 172.52(15) . . ?
C15 C16 B1 166.80(15) . . ?
C18 C17 B1 122.03(12) . . ?
C22 C17 C18 114.69(11) . . ?
C22 C17 B1 123.25(11) . . ?
F1 C18 C17 120.65(11) . . ?
F1 C18 C19 116.26(11) . . ?
C19 C18 C17 123.07(12) . . ?
F2 C19 C18 120.73(12) . . ?
F2 C19 C20 119.79(12) . . ?
C20 C19 C18 119.48(12) . . ?
F3 C20 C19 120.16(12) . . ?
F3 C20 C21 119.97(12) . . ?
C19 C20 C21 119.87(12) . . ?
F4 C21 C20 119.65(11) . . ?
F4 C21 C22 120.99(12) . . ?
C22 C21 C20 119.35(12) . . ?
F5 C22 C17 120.46(11) . . ?
F5 C22 C21 115.99(11) . . ?
C21 C22 C17 123.52(12) . . ?
C24 C23 C28 115.03(11) . . ?
C24 C23 B1 122.42(11) . . ?
C28 C23 B1 122.54(11) . . ?
F6 C24 C23 119.63(11) . . ?
F6 C24 C25 116.77(11) . . ?
C25 C24 C23 123.58(11) . . ?
F7 C25 C24 121.20(11) . . ?
F7 C25 C26 119.58(12) . . ?
C24 C25 C26 119.22(12) . . ?
F8 C26 C25 119.59(12) . . ?
F8 C26 C27 120.65(12) . . ?
C25 C26 C27 119.74(12) . . ?
F9 C27 C26 119.76(12) . . ?
F9 C27 C28 120.78(12) . . ?
C26 C27 C28 119.46(11) . . ?
F10 C28 C23 120.54(11) . . ?
F10 C28 C27 116.46(11) . . ?
C27 C28 C23 122.96(12) . . ?
C30 C29 C5 176.48(13) . . ?
C29 C30 B2 169.99(13) . . ?
C32 C31 B2 122.03(11) . . ?
C36 C31 C32 114.65(12) . . ?
C36 C31 B2 123.31(11) . . ?
F11 C32 C31 120.54(12) . . ?
F11 C32 C33 116.54(12) . . ?
C33 C32 C31 122.93(13) . . ?
F12 C33 C32 120.48(14) . . ?
F12 C33 C34 119.64(13) . . ?
C34 C33 C32 119.88(13) . . ?
F13 C34 C33 120.07(14) . . ?
F13 C34 C35 120.28(14) . . ?
C35 C34 C33 119.65(13) . . ?
F14 C35 C34 119.85(13) . . ?
F14 C35 C36 120.86(13) . . ?
C34 C35 C36 119.28(13) . . ?
F15 C36 C31 120.29(11) . . ?
F15 C36 C35 116.08(12) . . ?
C35 C36 C31 123.59(13) . . ?
C38 C37 B2 124.19(12) . . ?
C42 C37 C38 114.47(11) . . ?
C42 C37 B2 121.15(11) . . ?
F16 C38 C37 119.85(11) . . ?
F16 C38 C39 116.88(11) . . ?
C39 C38 C37 123.24(12) . . ?
F17 C39 C38 120.51(12) . . ?
F17 C39 C40 119.68(11) . . ?
C40 C39 C38 119.81(12) . . ?
F18 C40 C39 120.39(12) . . ?
F18 C40 C41 120.19(12) . . ?
C39 C40 C41 119.41(11) . . ?
F19 C41 C40 120.14(11) . . ?
F19 C41 C42 120.52(12) . . ?
C40 C41 C42 119.32(12) . . ?
F20 C42 C37 120.16(11) . . ?
F20 C42 C41 116.03(12) . . ?
C41 C42 C37 123.72(12) . . ?
C16 B1 C17 119.80(11) . . ?
C16 B1 C23 118.66(11) . . ?
C17 B1 C23 121.49(11) . . ?
C30 B2 C31 122.68(11) . . ?
C30 B2 C37 114.60(11) . . ?
C31 B2 C37 122.71(11) . . ?
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 C18 1.3350(16) . ?
F2 C19 1.3382(15) . ?
F3 C20 1.3360(14) . ?
F4 C21 1.3353(15) . ?
F5 C22 1.3451(15) . ?
F6 C24 1.3475(14) . ?
F7 C25 1.3387(15) . ?
F8 C26 1.3308(15) . ?
F9 C27 1.3392(14) . ?
F10 C28 1.3425(15) . ?
F11 C32 1.3363(16) . ?
F12 C33 1.3436(16) . ?
F13 C34 1.3334(16) . ?
F14 C35 1.3374(17) . ?
F15 C36 1.3410(15) . ?
F16 C38 1.3483(15) . ?
F17 C39 1.3432(15) . ?
F18 C40 1.3331(14) . ?
F19 C41 1.3379(16) . ?
F20 C42 1.3443(15) . ?
C1 C2 1.4462(16) . ?
C1 C14 1.3812(17) . ?
C1 C15 1.4229(18) . ?
C2 C3 1.3964(17) . ?
C2 C11 1.4336(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3976(17) . ?
C4 C5 1.4440(16) . ?
C4 C9 1.4360(17) . ?
C5 C6 1.3807(17) . ?
C5 C29 1.4238(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.4122(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3657(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.4303(16) . ?
C9 C10 1.3967(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3969(17) . ?
C11 C12 1.4302(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3674(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.4135(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.2100(19) . ?
C16 B1 1.5005(19) . ?
C17 C18 1.4005(18) . ?
C17 C22 1.3987(18) . ?
C17 B1 1.5698(18) . ?
C18 C19 1.3843(18) . ?
C19 C20 1.379(2) . ?
C20 C21 1.3806(19) . ?
C21 C22 1.3777(17) . ?
C23 C24 1.3921(18) . ?
C23 C28 1.3951(17) . ?
C23 B1 1.5804(18) . ?
C24 C25 1.3782(18) . ?
C25 C26 1.3810(18) . ?
C26 C27 1.3814(19) . ?
C27 C28 1.3842(18) . ?
C29 C30 1.2144(19) . ?
C30 B2 1.5035(18) . ?
C31 C32 1.4017(18) . ?
C31 C36 1.3975(18) . ?
C31 B2 1.5698(18) . ?
C32 C33 1.3823(19) . ?
C33 C34 1.380(2) . ?
C34 C35 1.379(2) . ?
C35 C36 1.3840(19) . ?
C37 C38 1.3929(18) . ?
C37 C42 1.3920(18) . ?
C37 B2 1.5792(17) . ?
C38 C39 1.3826(18) . ?
C39 C40 1.374(2) . ?
C40 C41 1.3788(19) . ?
C41 C42 1.3813(17) . ?
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 C18 C19 F2 -0.20(19) . . . . ?
F1 C18 C19 C20 179.57(12) . . . . ?
F2 C19 C20 F3 -0.3(2) . . . . ?
F2 C19 C20 C21 -179.93(12) . . . . ?
F3 C20 C21 F4 -1.04(19) . . . . ?
F3 C20 C21 C22 179.79(12) . . . . ?
F4 C21 C22 F5 -1.32(19) . . . . ?
F4 C21 C22 C17 -179.46(12) . . . . ?
F6 C24 C25 F7 -1.07(19) . . . . ?
F6 C24 C25 C26 177.95(12) . . . . ?
F7 C25 C26 F8 0.3(2) . . . . ?
F7 C25 C26 C27 178.90(12) . . . . ?
F8 C26 C27 F9 -1.8(2) . . . . ?
F8 C26 C27 C28 178.70(12) . . . . ?
F9 C27 C28 F10 -1.23(18) . . . . ?
F9 C27 C28 C23 -178.88(12) . . . . ?
F11 C32 C33 F12 -0.22(19) . . . . ?
F11 C32 C33 C34 -179.74(12) . . . . ?
F12 C33 C34 F13 0.3(2) . . . . ?
F12 C33 C34 C35 -178.70(13) . . . . ?
F13 C34 C35 F14 -0.8(2) . . . . ?
F13 C34 C35 C36 -179.56(13) . . . . ?
F14 C35 C36 F15 -2.0(2) . . . . ?
F14 C35 C36 C31 -179.62(12) . . . . ?
F16 C38 C39 F17 1.24(17) . . . . ?
F16 C38 C39 C40 -179.29(11) . . . . ?
F17 C39 C40 F18 -3.12(18) . . . . ?
F17 C39 C40 C41 177.53(11) . . . . ?
F18 C40 C41 F19 -0.69(18) . . . . ?
F18 C40 C41 C42 -178.96(11) . . . . ?
F19 C41 C42 F20 -0.87(18) . . . . ?
F19 C41 C42 C37 -177.50(11) . . . . ?
C1 C2 C3 C4 -176.33(12) . . . . ?
C1 C2 C11 C10 174.51(12) . . . . ?
C1 C2 C11 C12 -4.85(18) . . . . ?
C2 C1 C14 C13 -1.4(2) . . . . ?
C2 C3 C4 C5 179.42(12) . . . . ?
C2 C3 C4 C9 1.84(19) . . . . ?
C2 C11 C12 C13 1.2(2) . . . . ?
C3 C2 C11 C10 -3.39(18) . . . . ?
C3 C2 C11 C12 177.24(12) . . . . ?
C3 C4 C5 C6 -176.84(12) . . . . ?
C3 C4 C5 C29 2.56(19) . . . . ?
C3 C4 C9 C8 176.60(12) . . . . ?
C3 C4 C9 C10 -3.22(18) . . . . ?
C4 C5 C6 C7 0.18(19) . . . . ?
C4 C9 C10 C11 1.29(19) . . . . ?
C5 C4 C9 C8 -1.09(17) . . . . ?
C5 C4 C9 C10 179.08(11) . . . . ?
C5 C6 C7 C8 -0.8(2) . . . . ?
C6 C7 C8 C9 0.52(19) . . . . ?
C7 C8 C9 C4 0.46(19) . . . . ?
C7 C8 C9 C10 -179.72(12) . . . . ?
C8 C9 C10 C11 -178.53(12) . . . . ?
C9 C4 C5 C6 0.78(18) . . . . ?
C9 C4 C5 C29 -179.82(11) . . . . ?
C9 C10 C11 C2 1.99(19) . . . . ?
C9 C10 C11 C12 -178.66(12) . . . . ?
C10 C11 C12 C13 -178.12(13) . . . . ?
C11 C2 C3 C4 1.48(19) . . . . ?
C11 C12 C13 C14 2.5(2) . . . . ?
C12 C13 C14 C1 -2.4(2) . . . . ?
C14 C1 C2 C3 -177.19(12) . . . . ?
C14 C1 C2 C11 4.96(19) . . . . ?
C15 C1 C2 C3 9.7(2) . . . . ?
C15 C1 C2 C11 -168.14(12) . . . . ?
C15 C1 C14 C13 171.68(13) . . . . ?
C15 C16 B1 C17 87.5(6) . . . . ?
C15 C16 B1 C23 -89.8(6) . . . . ?
C17 C18 C19 F2 -178.79(12) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C18 C17 C22 F5 -176.60(11) . . . . ?
C18 C17 C22 C21 1.45(19) . . . . ?
C18 C17 B1 C16 22.9(2) . . . . ?
C18 C17 B1 C23 -159.90(12) . . . . ?
C18 C19 C20 F3 179.88(12) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
C19 C20 C21 F4 178.54(12) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C20 C21 C22 F5 177.83(12) . . . . ?
C20 C21 C22 C17 -0.3(2) . . . . ?
C22 C17 C18 F1 179.68(12) . . . . ?
C22 C17 C18 C19 -1.79(19) . . . . ?
C22 C17 B1 C16 -155.12(13) . . . . ?
C22 C17 B1 C23 22.1(2) . . . . ?
C23 C24 C25 F7 -179.57(12) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C24 C23 C28 F10 -178.80(11) . . . . ?
C24 C23 C28 C27 -1.24(19) . . . . ?
C24 C23 B1 C16 -140.48(13) . . . . ?
C24 C23 B1 C17 42.24(19) . . . . ?
C24 C25 C26 F8 -178.76(12) . . . . ?
C24 C25 C26 C27 -0.1(2) . . . . ?
C25 C26 C27 F9 179.62(12) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C27 C28 F10 178.30(12) . . . . ?
C26 C27 C28 C23 0.7(2) . . . . ?
C28 C23 C24 F6 -177.26(11) . . . . ?
C28 C23 C24 C25 1.20(19) . . . . ?
C28 C23 B1 C16 40.59(19) . . . . ?
C28 C23 B1 C17 -136.69(13) . . . . ?
C29 C5 C6 C7 -179.24(12) . . . . ?
C29 C30 B2 C31 -160.3(7) . . . . ?
C29 C30 B2 C37 19.3(8) . . . . ?
C31 C32 C33 F12 179.87(12) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
C32 C31 C36 F15 -175.55(11) . . . . ?
C32 C31 C36 C35 1.9(2) . . . . ?
C32 C31 B2 C30 17.4(2) . . . . ?
C32 C31 B2 C37 -162.16(12) . . . . ?
C32 C33 C34 F13 179.82(13) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C33 C34 C35 F14 178.18(13) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C34 C35 C36 F15 176.69(12) . . . . ?
C34 C35 C36 C31 -0.9(2) . . . . ?
C36 C31 C32 F11 178.45(12) . . . . ?
C36 C31 C32 C33 -1.65(19) . . . . ?
C36 C31 B2 C30 -161.57(13) . . . . ?
C36 C31 B2 C37 18.8(2) . . . . ?
C37 C38 C39 F17 -176.95(11) . . . . ?
C37 C38 C39 C40 2.53(19) . . . . ?
C38 C37 C42 F20 -176.78(10) . . . . ?
C38 C37 C42 C41 -0.29(18) . . . . ?
C38 C37 B2 C30 -134.11(13) . . . . ?
C38 C37 B2 C31 45.51(18) . . . . ?
C38 C39 C40 F18 177.39(11) . . . . ?
C38 C39 C40 C41 -1.95(18) . . . . ?
C39 C40 C41 F19 178.65(11) . . . . ?
C39 C40 C41 C42 0.38(19) . . . . ?
C40 C41 C42 F20 177.40(11) . . . . ?
C40 C41 C42 C37 0.8(2) . . . . ?
C42 C37 C38 F16 -179.50(10) . . . . ?
C42 C37 C38 C39 -1.36(18) . . . . ?
C42 C37 B2 C30 40.50(17) . . . . ?
C42 C37 B2 C31 -139.88(13) . . . . ?
B1 C17 C18 F1 1.5(2) . . . . ?
B1 C17 C18 C19 -179.93(13) . . . . ?
B1 C17 C22 F5 1.51(19) . . . . ?
B1 C17 C22 C21 179.56(13) . . . . ?
B1 C23 C24 F6 3.73(19) . . . . ?
B1 C23 C24 C25 -177.80(12) . . . . ?
B1 C23 C28 F10 0.20(19) . . . . ?
B1 C23 C28 C27 177.76(12) . . . . ?
B2 C31 C32 F11 -0.63(19) . . . . ?
B2 C31 C32 C33 179.27(13) . . . . ?
B2 C31 C36 F15 3.5(2) . . . . ?
B2 C31 C36 C35 -179.00(13) . . . . ?
B2 C37 C38 F16 -4.56(18) . . . . ?
B2 C37 C38 C39 173.57(12) . . . . ?
B2 C37 C42 F20 8.11(18) . . . . ?
B2 C37 C42 C41 -175.39(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0019 0.0009 -1.0027 -0.1083 0.0182 -0.0050
1.0019 -0.0009 1.0027 0.1083 -0.0182 0.0050
1.0019 -1.0030 -0.9990 -0.0250 -0.1883 0.1181
2.0067 -1.0032 -1.9989 -0.0248 -0.2729 0.0664
-1.0019 1.0030 0.9990 0.0250 0.1883 -0.1181
-1.0048 0.0003 0.9999 -0.0002 0.0846 0.0517
1.0048 -0.0003 -0.9999 0.0002 -0.0846 -0.0517
-8.5962 -2.7159 8.3599 -0.0803 0.4355 0.8966
1.4116 4.7342 -4.5359 -0.0505 0.2681 -0.9621
