#------------------------------------------------------------------------------
#$Date: 2025-04-03 07:32:21 +0200 (Thu 03 de Apr de 2025) $
#$Revision: 298703 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/91/7129171.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_7129171
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 O, C6 H6'
_chemical_formula_sum            'C44 H36 B2 F15 N3 O'
_chemical_formula_weight         929.37
_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                112.2910(10)
_cell_angle_beta                 98.8880(10)
_cell_angle_gamma                105.1620(10)
_cell_formula_units_Z            2
_cell_length_a                   11.13660(10)
_cell_length_b                   14.3079(2)
_cell_length_c                   14.5576(2)
_cell_measurement_reflns_used    27004
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      77.2440
_cell_measurement_theta_min      3.4210
_cell_volume                     1986.21(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  24.00   0.50    0.44    --  -48.41  76.00-174.00  190
  2  ω    -24.00  27.00   0.50    0.44    --  -48.41  19.00-180.00  102
  3  ω    -49.00 -14.00   0.50    1.76    --  -86.25  45.00 -30.00   70
  4  ω    -49.00 -14.00   0.50    1.76    --  -86.25  45.00  30.00   70
  5  ω    -49.00 -14.00   0.50    1.76    --  -86.25  45.00   0.00   70
  6  ω    -24.00  27.00   0.50    0.44    --  -48.41  19.00 120.00  102
  7  ω    -49.00 -14.00   0.50    1.76    --  -86.25  45.00 120.00   70
  8  ω   -120.00 -26.00   0.50    0.44    --  -48.41 -76.00  58.00  188
  9  ω   -120.00 -73.00   0.50    0.44    --  -48.41-125.00-120.00   94
 10  ω   -159.00 -64.00   0.50    1.76    --  -86.25 -76.00  58.00  190
 11  ω   -159.00 -83.00   0.50    1.76    --  -86.25 -94.00 120.00  152
 12  ω    -23.00  71.00   0.50    0.44    --   48.41 -76.00  58.00  188
 13  ω     35.00 104.00   0.50    1.76    --  107.75 -76.00  58.00  138
 14  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00 -30.00  142
 15  ω     36.00 178.00   0.50    1.76    --  107.75   0.00  90.00  284
 16  ω     95.00 178.00   0.50    1.76    --  107.75  30.00 150.00  166
 17  ω     95.00 178.00   0.50    1.76    --  107.75 125.00  60.00  166
 18  ω     95.00 178.00   0.50    1.76    --  107.75 125.00 -90.00  166
 19  ω     95.00 178.00   0.50    1.76    --  107.75  45.00  60.00  166
 20  ω     91.00 178.00   0.50    1.76    --  107.75  61.00 -90.00  174
 21  ω     85.00 178.00   0.50    1.76    --  107.75  76.00-174.00  186
 22  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00  90.00  142
 23  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00 -60.00  142
 24  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00-180.00  142
 25  ω     35.00  73.00   0.50    1.76    --  107.75 -61.00 -30.00   76
 26  ω     35.00 107.00   0.50    1.76    --  107.75 -77.00 -30.00  144
 27  ω     35.00 112.00   0.50    1.76    --  107.75-125.00  60.00  154
 28  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00 120.00  142
 29  ω     35.00 106.00   0.50    1.76    --  107.75 -98.00  48.06  142
 30  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00 150.00  142
 31  ω     35.00  73.00   0.50    1.76    --  107.75 -61.00  60.00   76
 32  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00-120.00  142
 33  ω     35.00 106.00   0.50    1.76    --  107.75 -94.00-150.00  142
 34  ω     35.00  73.00   0.50    1.76    --  107.75 -61.00-150.00   76
 35  ω     26.00 121.00   0.50    0.44    --   48.41  76.00-174.00  190
 36  ω     26.00  98.00   0.50    0.44    --   48.41  77.00 -60.00  144
 37  ω    -26.00  28.00   0.50    0.44    --   48.41 -19.00 -60.00  108
 38  ω   -100.00 -13.00   0.50    1.76    --  -86.25  76.00-174.00  174
;
_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      -0.0854241000
_diffrn_orient_matrix_UB_12      -0.0543492000
_diffrn_orient_matrix_UB_13      0.0522409000
_diffrn_orient_matrix_UB_21      -0.0176022000
_diffrn_orient_matrix_UB_22      -0.1117145000
_diffrn_orient_matrix_UB_23      -0.0843185000
_diffrn_orient_matrix_UB_31      0.1213986000
_diffrn_orient_matrix_UB_32      -0.0008662000
_diffrn_orient_matrix_UB_33      0.0662634000
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.546
_diffrn_reflns_theta_min         3.422
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (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    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             948
_exptl_crystal_recrystallization_method 'Slow evaporation from benzene'
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00098(13)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0336
_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)+(0.0391P)²+0.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7332
_reflns_number_total             8258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05673e2.cif
_cod_data_source_block           10
_cod_depositor_comments
;

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C88 H72 B4 F30 N6 O2'
_cod_original_formula_weight         1858.75
_cod_original_formula_moiety         '2(C38 H30 B2 F15 N3 O), 2(C6 H6)'
_cod_original_formula_units_Z            1
_cod_database_code               7129171
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C88  H72  B4  F30  N6  O2  '
_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 99.89
_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:
 C16(H16), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44)
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_date_sample_data_collection 2020-12-01
_olex2_date_sample_submission    2020-12-01
_olex2_exptl_crystal_mounting_method 'MiTeGen 50 um MicroLoop'
_olex2_submission_original_sample_id kre20_38
_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 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.745
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 0.42595(7) 0.94240(6) 0.33887(6) 0.02001(16) Uani 1 1 d . . . . .
F2 F 0.29250(8) 1.06144(6) 0.31527(7) 0.02644(18) Uani 1 1 d . . . . .
F3 F 0.03380(8) 0.97220(7) 0.21444(7) 0.0321(2) Uani 1 1 d . . . . .
F4 F -0.08578(7) 0.75356(7) 0.13169(7) 0.0298(2) Uani 1 1 d . . . . .
F5 F 0.04756(7) 0.62950(6) 0.15284(6) 0.02129(16) Uani 1 1 d . . . . .
F6 F 0.48344(7) 0.80091(6) 0.16979(6) 0.02072(16) Uani 1 1 d . . . . .
F7 F 0.74159(8) 0.88046(6) 0.22288(7) 0.02591(18) Uani 1 1 d . . . . .
F8 F 0.88518(7) 0.88529(7) 0.39501(7) 0.0297(2) Uani 1 1 d . . . . .
F9 F 0.76285(8) 0.80077(7) 0.50919(6) 0.02573(18) Uani 1 1 d . . . . .
F10 F 0.50655(7) 0.71458(6) 0.45514(6) 0.02102(16) Uani 1 1 d . . . . .
F11 F 0.20830(8) 0.64895(6) 0.02937(6) 0.02358(17) Uani 1 1 d . . . . .
F12 F 0.22622(8) 0.49317(7) -0.13303(6) 0.02688(18) Uani 1 1 d . . . . .
F13 F 0.34967(8) 0.35975(7) -0.11031(6) 0.02837(19) Uani 1 1 d . . . . .
F14 F 0.44577(8) 0.37942(6) 0.08330(7) 0.02782(19) Uani 1 1 d . . . . .
F15 F 0.42060(7) 0.52858(6) 0.24783(6) 0.02011(16) Uani 1 1 d . . . . .
O1 O 0.25865(8) 0.64577(7) 0.32261(7) 0.01561(18) Uani 1 1 d . . . . .
N1 N 0.22568(10) 0.51962(8) 0.39920(8) 0.0149(2) Uani 1 1 d . . . . .
N2 N 0.09894(10) 0.40107(8) 0.23120(8) 0.0173(2) Uani 1 1 d . . . . .
N3 N 0.26120(10) 0.35804(9) 0.30832(9) 0.0181(2) Uani 1 1 d . . . . .
C1 C 0.24658(11) 0.70300(10) 0.52163(9) 0.0150(2) Uani 1 1 d . . . . .
C2 C 0.25018(11) 0.52734(10) 0.50160(10) 0.0154(2) Uani 1 1 d . . . . .
C3 C 0.27236(11) 0.63298(10) 0.57434(10) 0.0157(2) Uani 1 1 d . . . . .
C4 C 0.30271(12) 0.65484(11) 0.67850(10) 0.0191(3) Uani 1 1 d . . . . .
H4 H 0.319648 0.724304 0.728594 0.023 Uiso 1 1 calc R U . . .
C5 C 0.30814(13) 0.57425(11) 0.70896(10) 0.0207(3) Uani 1 1 d . . . . .
H5 H 0.331458 0.590872 0.778976 0.025 Uiso 1 1 calc R U . . .
C6 C 0.27895(12) 0.46974(11) 0.63540(11) 0.0202(3) Uani 1 1 d . . . . .
H6 H 0.279102 0.415711 0.656055 0.024 Uiso 1 1 calc R U . . .
C7 C 0.24936(12) 0.44507(10) 0.53056(10) 0.0182(2) Uani 1 1 d . . . . .
H7 H 0.229390 0.374862 0.480780 0.022 Uiso 1 1 calc R U . . .
C8 C 0.19604(12) 0.42537(10) 0.31211(10) 0.0151(2) Uani 1 1 d . . . . .
C9 C 0.09391(14) 0.33756(11) 0.12396(10) 0.0240(3) Uani 1 1 d . . . . .
H9A H 0.173913 0.324397 0.122022 0.036 Uiso 1 1 calc R U . . .
H9B H 0.081311 0.376538 0.084416 0.036 Uiso 1 1 calc R U . . .
H9C H 0.023207 0.270042 0.095010 0.036 Uiso 1 1 calc R U . . .
C10 C -0.00596(12) 0.44493(11) 0.24218(11) 0.0218(3) Uani 1 1 d . . . . .
H10A H -0.009182 0.470201 0.312667 0.033 Uiso 1 1 calc R U . . .
H10B H -0.087161 0.389552 0.197413 0.033 Uiso 1 1 calc R U . . .
H10C H 0.009762 0.503761 0.223656 0.033 Uiso 1 1 calc R U . . .
C11 C 0.39784(13) 0.39660(12) 0.36631(11) 0.0232(3) Uani 1 1 d . . . . .
H11A H 0.430494 0.473996 0.400574 0.035 Uiso 1 1 calc R U . . .
H11B H 0.446963 0.371965 0.319502 0.035 Uiso 1 1 calc R U . . .
H11C H 0.405668 0.369121 0.416868 0.035 Uiso 1 1 calc R U . . .
C12 C 0.20081(15) 0.24067(11) 0.24964(12) 0.0259(3) Uani 1 1 d . . . . .
H12A H 0.108633 0.221458 0.225088 0.039 Uiso 1 1 calc R U . . .
H12B H 0.219290 0.207363 0.293628 0.039 Uiso 1 1 calc R U . . .
H12C H 0.234934 0.216271 0.191755 0.039 Uiso 1 1 calc R U . . .
C13 C 0.08172(13) 0.74571(11) 0.62093(10) 0.0201(3) Uani 1 1 d . . . . .
H13A H -0.006544 0.745319 0.612756 0.024 Uiso 1 1 calc R U . . .
H13B H 0.091389 0.699591 0.653999 0.024 Uiso 1 1 calc R U . . .
C14 C 0.17475(14) 0.86114(11) 0.69331(11) 0.0241(3) Uani 1 1 d . . . . .
H14A H 0.176401 0.874827 0.764140 0.029 Uiso 1 1 calc R U . . .
H14B H 0.140896 0.911152 0.677940 0.029 Uiso 1 1 calc R U . . .
C15 C 0.31514(13) 0.88438(10) 0.68531(10) 0.0204(3) Uani 1 1 d . . . . .
H15A H 0.363057 0.865609 0.733003 0.025 Uiso 1 1 calc R U . . .
H15B H 0.355144 0.961311 0.708079 0.025 Uiso 1 1 calc R U . . .
C16 C 0.33027(12) 0.82475(10) 0.57688(10) 0.0162(2) Uani 1 1 d . . . . .
H16 H 0.421474 0.830997 0.585293 0.019 Uiso 1 1 calc R U . . .
C17 C 0.15304(12) 0.86474(10) 0.47839(11) 0.0198(3) Uani 1 1 d . . . . .
H17A H 0.135196 0.913331 0.537845 0.024 Uiso 1 1 calc R U . . .
H17B H 0.135638 0.885412 0.422880 0.024 Uiso 1 1 calc R U . . .
C18 C 0.29698(12) 0.87744(10) 0.50692(10) 0.0174(2) Uani 1 1 d . . . . .
H18A H 0.320606 0.845847 0.443743 0.021 Uiso 1 1 calc R U . . .
H18B H 0.348832 0.953683 0.541768 0.021 Uiso 1 1 calc R U . . .
C19 C 0.06155(12) 0.74912(10) 0.44401(10) 0.0184(3) Uani 1 1 d . . . . .
H19A H 0.058732 0.705052 0.373499 0.022 Uiso 1 1 calc R U . . .
H19B H -0.025286 0.749875 0.444045 0.022 Uiso 1 1 calc R U . . .
C20 C 0.10122(12) 0.69680(10) 0.51278(10) 0.0164(2) Uani 1 1 d . . . . .
H20 H 0.046298 0.620389 0.478314 0.020 Uiso 1 1 calc R U . . .
C21 C 0.24535(12) 0.77736(10) 0.24610(9) 0.0153(2) Uani 1 1 d . . . . .
C22 C 0.29952(12) 0.88865(10) 0.28498(10) 0.0168(2) Uani 1 1 d . . . . .
C23 C 0.23156(13) 0.95459(10) 0.27557(10) 0.0198(3) Uani 1 1 d . . . . .
C24 C 0.10082(13) 0.90966(11) 0.22490(11) 0.0223(3) Uani 1 1 d . . . . .
C25 C 0.04116(12) 0.79950(11) 0.18399(11) 0.0210(3) Uani 1 1 d . . . . .
C26 C 0.11316(12) 0.73699(10) 0.19561(10) 0.0180(2) Uani 1 1 d . . . . .
C27 C 0.47953(12) 0.75692(9) 0.31113(10) 0.0156(2) Uani 1 1 d . . . . .
C28 C 0.54897(12) 0.80043(10) 0.25602(10) 0.0170(2) Uani 1 1 d . . . . .
C29 C 0.68223(12) 0.84270(10) 0.28182(11) 0.0196(3) Uani 1 1 d . . . . .
C30 C 0.75540(12) 0.84443(10) 0.36836(11) 0.0212(3) Uani 1 1 d . . . . .
C31 C 0.69262(12) 0.80218(10) 0.42594(10) 0.0199(3) Uani 1 1 d . . . . .
C32 C 0.55792(12) 0.75901(10) 0.39622(10) 0.0173(2) Uani 1 1 d . . . . .
C33 C 0.31018(11) 0.59662(10) 0.14928(10) 0.0158(2) Uani 1 1 d . . . . .
C34 C 0.26431(12) 0.58248(10) 0.04884(10) 0.0175(2) Uani 1 1 d . . . . .
C35 C 0.27421(13) 0.50323(11) -0.03792(10) 0.0204(3) Uani 1 1 d . . . . .
C36 C 0.33609(13) 0.43454(10) -0.02728(10) 0.0206(3) Uani 1 1 d . . . . .
C37 C 0.38458(12) 0.44512(10) 0.07075(11) 0.0198(3) Uani 1 1 d . . . . .
C38 C 0.36960(12) 0.52347(10) 0.15457(10) 0.0167(2) Uani 1 1 d . . . . .
B1 B 0.24857(12) 0.63087(11) 0.40531(11) 0.0143(3) Uani 1 1 d . . . . .
B2 B 0.31982(13) 0.69548(11) 0.26126(11) 0.0150(3) Uani 1 1 d . . . . .
C39 C 0.6519(2) 0.88414(15) -0.01319(14) 0.0470(5) Uani 1 1 d . . . . .
H39 H 0.612011 0.823585 -0.004392 0.056 Uiso 1 1 calc R U . . .
C40 C 0.57968(19) 0.92172(18) -0.06656(16) 0.0501(5) Uani 1 1 d . . . . .
H40 H 0.490619 0.885648 -0.095048 0.060 Uiso 1 1 calc R U . . .
C41 C 0.6381(2) 1.01201(19) -0.07803(17) 0.0545(5) Uani 1 1 d . . . . .
H41 H 0.588499 1.036386 -0.114814 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7677(2) 1.06613(18) -0.03620(15) 0.0515(5) Uani 1 1 d . . . . .
H42 H 0.806035 1.128844 -0.042157 0.062 Uiso 1 1 calc R U . . .
C43 C 0.84244(19) 1.02849(18) 0.01489(15) 0.0522(5) Uani 1 1 d . . . . .
H43 H 0.931766 1.064092 0.041142 0.063 Uiso 1 1 calc R U . . .
C44 C 0.7850(2) 0.93760(18) 0.02738(14) 0.0524(5) Uani 1 1 d . . . . .
H44 H 0.835250 0.912490 0.062776 0.063 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'
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
6 -4 5 0.0935
-2 8 1 0.0169
6 1 -6 0.0379
-1 5 -9 0.0661
-7 -1 5 0.0276
6 -4 -5 0.0403
2 -8 -1 0.0246
1 -9 6 0.0561
-2 -8 5 0.0394
0 0 9 0.0622
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 156.53(11) . . ?
C2 N1 B1 109.19(10) . . ?
C8 N1 C2 123.42(10) . . ?
C8 N1 B1 127.21(10) . . ?
C8 N2 C9 123.33(11) . . ?
C8 N2 C10 122.28(11) . . ?
C9 N2 C10 114.15(10) . . ?
C8 N3 C11 122.13(11) . . ?
C8 N3 C12 123.00(11) . . ?
C11 N3 C12 114.83(11) . . ?
C3 C1 C16 117.47(10) . . ?
C3 C1 C20 107.27(10) . . ?
C3 C1 B1 100.36(9) . . ?
C16 C1 C20 106.00(9) . . ?
C16 C1 B1 119.08(10) . . ?
C20 C1 B1 105.69(9) . . ?
C3 C2 N1 110.31(10) . . ?
C7 C2 N1 127.58(11) . . ?
C7 C2 C3 122.08(12) . . ?
C2 C3 C1 111.64(11) . . ?
C4 C3 C1 130.75(11) . . ?
C4 C3 C2 117.38(11) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.08(12) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.22(12) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.27(12) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 118.80(12) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
N2 C8 N1 118.32(11) . . ?
N2 C8 N3 120.49(11) . . ?
N3 C8 N1 121.18(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 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C14 C13 C20 115.35(11) . . ?
C20 C13 H13A 108.4 . . ?
C20 C13 H13B 108.4 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C13 C14 C15 114.56(11) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C14 C15 C16 115.97(11) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C1 C16 H16 107.8 . . ?
C15 C16 C1 113.58(10) . . ?
C15 C16 H16 107.8 . . ?
C18 C16 C1 108.86(10) . . ?
C18 C16 C15 110.87(10) . . ?
C18 C16 H16 107.8 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C19 C17 H17A 109.0 . . ?
C19 C17 H17B 109.0 . . ?
C19 C17 C18 112.83(10) . . ?
C16 C18 C17 113.80(10) . . ?
C16 C18 H18A 108.8 . . ?
C16 C18 H18B 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C17 C19 H19A 108.8 . . ?
C17 C19 H19B 108.8 . . ?
C17 C19 C20 113.91(10) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C1 C20 H20 107.5 . . ?
C13 C20 C1 110.59(10) . . ?
C13 C20 H20 107.5 . . ?
C19 C20 C1 109.94(10) . . ?
C19 C20 C13 113.44(10) . . ?
C19 C20 H20 107.5 . . ?
C22 C21 C26 112.96(11) . . ?
C22 C21 B2 126.64(11) . . ?
C26 C21 B2 120.28(11) . . ?
F1 C22 C21 121.32(11) . . ?
F1 C22 C23 114.03(11) . . ?
C23 C22 C21 124.63(12) . . ?
F2 C23 C22 120.36(12) . . ?
F2 C23 C24 120.06(11) . . ?
C24 C23 C22 119.58(12) . . ?
F3 C24 C23 120.35(12) . . ?
F3 C24 C25 120.91(12) . . ?
C23 C24 C25 118.73(12) . . ?
F4 C25 C24 119.74(11) . . ?
F4 C25 C26 120.70(12) . . ?
C24 C25 C26 119.55(12) . . ?
F5 C26 C21 119.53(11) . . ?
F5 C26 C25 115.92(11) . . ?
C25 C26 C21 124.55(12) . . ?
C28 C27 B2 118.39(11) . . ?
C32 C27 C28 113.50(11) . . ?
C32 C27 B2 127.55(11) . . ?
F6 C28 C27 119.21(11) . . ?
F6 C28 C29 116.10(11) . . ?
C29 C28 C27 124.68(12) . . ?
F7 C29 C28 120.89(12) . . ?
F7 C29 C30 119.75(11) . . ?
C28 C29 C30 119.35(12) . . ?
F8 C30 C29 120.38(12) . . ?
F8 C30 C31 120.79(12) . . ?
C29 C30 C31 118.82(12) . . ?
F9 C31 C30 119.52(11) . . ?
F9 C31 C32 120.60(12) . . ?
C30 C31 C32 119.86(12) . . ?
F10 C32 C27 121.26(11) . . ?
F10 C32 C31 114.93(11) . . ?
C27 C32 C31 123.77(12) . . ?
C34 C33 C38 113.17(11) . . ?
C34 C33 B2 129.25(11) . . ?
C38 C33 B2 117.10(11) . . ?
F11 C34 C33 121.29(11) . . ?
F11 C34 C35 114.75(11) . . ?
C35 C34 C33 123.94(12) . . ?
F12 C35 C34 120.87(12) . . ?
F12 C35 C36 119.09(12) . . ?
C36 C35 C34 120.03(12) . . ?
F13 C36 C35 120.56(12) . . ?
F13 C36 C37 120.75(12) . . ?
C35 C36 C37 118.70(12) . . ?
F14 C37 C36 119.88(12) . . ?
F14 C37 C38 120.93(12) . . ?
C38 C37 C36 119.19(12) . . ?
F15 C38 C33 119.75(11) . . ?
F15 C38 C37 115.30(11) . . ?
C37 C38 C33 124.94(12) . . ?
O1 B1 N1 119.08(11) . . ?
O1 B1 C1 136.54(11) . . ?
N1 B1 C1 104.29(10) . . ?
O1 B2 C21 108.44(10) . . ?
O1 B2 C27 113.32(10) . . ?
O1 B2 C33 108.09(10) . . ?
C21 B2 C27 112.48(10) . . ?
C21 B2 C33 113.12(10) . . ?
C27 B2 C33 101.27(9) . . ?
C40 C39 H39 120.4 . . ?
C40 C39 C44 119.22(19) . . ?
C44 C39 H39 120.4 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.40(19) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.03(18) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.2 . . ?
C43 C44 C39 119.63(19) . . ?
C43 C44 H44 120.2 . . ?
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 1.3506(14) . ?
F2 C23 1.3407(15) . ?
F3 C24 1.3411(14) . ?
F4 C25 1.3461(15) . ?
F5 C26 1.3535(15) . ?
F6 C28 1.3545(15) . ?
F7 C29 1.3436(15) . ?
F8 C30 1.3393(15) . ?
F9 C31 1.3472(15) . ?
F10 C32 1.3572(15) . ?
F11 C34 1.3543(14) . ?
F12 C35 1.3429(15) . ?
F13 C36 1.3375(15) . ?
F14 C37 1.3447(15) . ?
F15 C38 1.3549(14) . ?
O1 B1 1.3158(17) . ?
O1 B2 1.4778(16) . ?
N1 C2 1.4292(16) . ?
N1 C8 1.3696(16) . ?
N1 B1 1.5100(16) . ?
N2 C8 1.3329(16) . ?
N2 C9 1.4615(17) . ?
N2 C10 1.4661(16) . ?
N3 C8 1.3398(16) . ?
N3 C11 1.4640(17) . ?
N3 C12 1.4648(17) . ?
C1 C3 1.5300(16) . ?
C1 C16 1.5512(17) . ?
C1 C20 1.5801(16) . ?
C1 B1 1.6220(18) . ?
C2 C3 1.4059(17) . ?
C2 C7 1.3911(17) . ?
C3 C4 1.3920(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.3949(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.3919(19) . ?
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 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5357(19) . ?
C13 C20 1.5379(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5435(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5439(18) . ?
C16 H16 0.9800 . ?
C16 C18 1.5346(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5362(17) . ?
C17 C19 1.5356(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.5371(17) . ?
C20 H20 0.9800 . ?
C21 C22 1.3886(17) . ?
C21 C26 1.3928(18) . ?
C21 B2 1.6604(17) . ?
C22 C23 1.3860(17) . ?
C23 C24 1.3769(19) . ?
C24 C25 1.378(2) . ?
C25 C26 1.3855(18) . ?
C27 C28 1.3957(18) . ?
C27 C32 1.3862(18) . ?
C27 B2 1.6620(18) . ?
C28 C29 1.3766(18) . ?
C29 C30 1.379(2) . ?
C30 C31 1.379(2) . ?
C31 C32 1.3896(18) . ?
C33 C34 1.3894(18) . ?
C33 C38 1.3954(17) . ?
C33 B2 1.6694(18) . ?
C34 C35 1.3839(19) . ?
C35 C36 1.3791(19) . ?
C36 C37 1.3807(19) . ?
C37 C38 1.3771(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(3) . ?
C39 C44 1.387(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.357(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.372(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(3) . ?
C44 H44 0.9300 . ?
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 2.04(18) . . . . ?
F1 C22 C23 C24 -178.09(12) . . . . ?
F2 C23 C24 F3 0.4(2) . . . . ?
F2 C23 C24 C25 179.34(12) . . . . ?
F3 C24 C25 F4 0.8(2) . . . . ?
F3 C24 C25 C26 179.66(12) . . . . ?
F4 C25 C26 F5 -0.87(19) . . . . ?
F4 C25 C26 C21 178.29(12) . . . . ?
F6 C28 C29 F7 -0.84(17) . . . . ?
F6 C28 C29 C30 -179.69(11) . . . . ?
F7 C29 C30 F8 1.21(18) . . . . ?
F7 C29 C30 C31 -177.97(11) . . . . ?
F8 C30 C31 F9 -0.87(19) . . . . ?
F8 C30 C31 C32 -179.23(11) . . . . ?
F9 C31 C32 F10 -1.66(17) . . . . ?
F9 C31 C32 C27 -179.50(11) . . . . ?
F11 C34 C35 F12 -2.44(17) . . . . ?
F11 C34 C35 C36 176.35(11) . . . . ?
F12 C35 C36 F13 0.83(18) . . . . ?
F12 C35 C36 C37 -179.69(11) . . . . ?
F13 C36 C37 F14 -0.27(19) . . . . ?
F13 C36 C37 C38 179.58(11) . . . . ?
F14 C37 C38 F15 0.17(17) . . . . ?
F14 C37 C38 C33 178.53(11) . . . . ?
N1 C2 C3 C1 7.29(14) . . . . ?
N1 C2 C3 C4 -177.62(10) . . . . ?
N1 C2 C7 C6 178.48(11) . . . . ?
C1 C3 C4 C5 172.69(12) . . . . ?
C1 C16 C18 C17 58.05(13) . . . . ?
C2 N1 C8 N2 135.07(12) . . . . ?
C2 N1 C8 N3 -43.89(17) . . . . ?
C2 N1 B1 O1 165.65(10) . . . . ?
C2 N1 B1 C1 -17.22(12) . . . . ?
C2 C3 C4 C5 -1.29(18) . . . . ?
C3 C1 C16 C15 -60.80(14) . . . . ?
C3 C1 C16 C18 175.16(10) . . . . ?
C3 C1 C20 C13 63.71(13) . . . . ?
C3 C1 C20 C19 -170.25(10) . . . . ?
C3 C1 B1 O1 -163.87(14) . . . . ?
C3 C1 B1 N1 19.77(11) . . . . ?
C3 C2 C7 C6 -3.84(18) . . . . ?
C3 C4 C5 C6 -2.19(19) . . . . ?
C4 C5 C6 C7 2.75(19) . . . . ?
C5 C6 C7 C2 0.21(19) . . . . ?
C7 C2 C3 C1 -170.75(11) . . . . ?
C7 C2 C3 C4 4.35(18) . . . . ?
C8 N1 C2 C3 -177.50(11) . . . . ?
C8 N1 C2 C7 0.40(19) . . . . ?
C8 N1 B1 O1 -9.60(18) . . . . ?
C8 N1 B1 C1 167.53(11) . . . . ?
C9 N2 C8 N1 150.15(12) . . . . ?
C9 N2 C8 N3 -30.88(18) . . . . ?
C10 N2 C8 N1 -23.81(17) . . . . ?
C10 N2 C8 N3 155.15(12) . . . . ?
C11 N3 C8 N1 -30.93(18) . . . . ?
C11 N3 C8 N2 150.14(12) . . . . ?
C12 N3 C8 N1 146.61(12) . . . . ?
C12 N3 C8 N2 -32.32(18) . . . . ?
C13 C14 C15 C16 33.56(17) . . . . ?
C14 C13 C20 C1 54.19(14) . . . . ?
C14 C13 C20 C19 -69.86(14) . . . . ?
C14 C15 C16 C1 -46.14(15) . . . . ?
C14 C15 C16 C18 76.79(14) . . . . ?
C15 C16 C18 C17 -67.58(14) . . . . ?
C16 C1 C3 C2 -147.62(11) . . . . ?
C16 C1 C3 C4 38.14(18) . . . . ?
C16 C1 C20 C13 -62.56(12) . . . . ?
C16 C1 C20 C19 63.48(12) . . . . ?
C16 C1 B1 O1 -34.2(2) . . . . ?
C16 C1 B1 N1 149.43(10) . . . . ?
C17 C19 C20 C1 -53.89(14) . . . . ?
C17 C19 C20 C13 70.51(14) . . . . ?
C18 C17 C19 C20 44.26(15) . . . . ?
C19 C17 C18 C16 -46.29(15) . . . . ?
C20 C1 C3 C2 93.24(12) . . . . ?
C20 C1 C3 C4 -81.01(16) . . . . ?
C20 C1 C16 C15 59.02(13) . . . . ?
C20 C1 C16 C18 -65.02(12) . . . . ?
C20 C1 B1 O1 84.73(17) . . . . ?
C20 C1 B1 N1 -91.63(10) . . . . ?
C20 C13 C14 C15 -38.27(17) . . . . ?
C21 C22 C23 F2 -179.64(12) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C22 C21 C26 F5 179.37(11) . . . . ?
C22 C21 C26 C25 0.25(19) . . . . ?
C22 C21 B2 O1 115.20(13) . . . . ?
C22 C21 B2 C27 -10.92(17) . . . . ?
C22 C21 B2 C33 -124.91(13) . . . . ?
C22 C23 C24 F3 -179.51(12) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C23 C24 C25 F4 -178.18(12) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C24 C25 C26 F5 -179.72(12) . . . . ?
C24 C25 C26 C21 -0.6(2) . . . . ?
C26 C21 C22 F1 178.13(11) . . . . ?
C26 C21 C22 C23 -0.08(19) . . . . ?
C26 C21 B2 O1 -60.43(15) . . . . ?
C26 C21 B2 C27 173.45(11) . . . . ?
C26 C21 B2 C33 59.46(15) . . . . ?
C27 C28 C29 F7 178.20(11) . . . . ?
C27 C28 C29 C30 -0.7(2) . . . . ?
C28 C27 C32 F10 -176.35(10) . . . . ?
C28 C27 C32 C31 1.35(18) . . . . ?
C28 C27 B2 O1 175.67(10) . . . . ?
C28 C27 B2 C21 -60.89(14) . . . . ?
C28 C27 B2 C33 60.16(13) . . . . ?
C28 C29 C30 F8 -179.92(11) . . . . ?
C28 C29 C30 C31 0.90(19) . . . . ?
C29 C30 C31 F9 178.31(11) . . . . ?
C29 C30 C31 C32 -0.05(19) . . . . ?
C30 C31 C32 F10 176.68(11) . . . . ?
C30 C31 C32 C27 -1.15(19) . . . . ?
C32 C27 C28 F6 178.56(10) . . . . ?
C32 C27 C28 C29 -0.45(18) . . . . ?
C32 C27 B2 O1 4.93(17) . . . . ?
C32 C27 B2 C21 128.37(13) . . . . ?
C32 C27 B2 C33 -110.58(13) . . . . ?
C33 C34 C35 F12 179.12(11) . . . . ?
C33 C34 C35 C36 -2.1(2) . . . . ?
C34 C33 C38 F15 179.10(10) . . . . ?
C34 C33 C38 C37 0.81(18) . . . . ?
C34 C33 B2 O1 128.99(13) . . . . ?
C34 C33 B2 C21 8.90(18) . . . . ?
C34 C33 B2 C27 -111.70(13) . . . . ?
C34 C35 C36 F13 -177.98(11) . . . . ?
C34 C35 C36 C37 1.50(19) . . . . ?
C35 C36 C37 F14 -179.75(12) . . . . ?
C35 C36 C37 C38 0.10(19) . . . . ?
C36 C37 C38 F15 -179.68(11) . . . . ?
C36 C37 C38 C33 -1.3(2) . . . . ?
C38 C33 C34 F11 -177.43(11) . . . . ?
C38 C33 C34 C35 0.91(18) . . . . ?
C38 C33 B2 O1 -59.60(14) . . . . ?
C38 C33 B2 C21 -179.69(10) . . . . ?
C38 C33 B2 C27 59.71(13) . . . . ?
B1 O1 B2 C21 -104.2(3) . . . . ?
B1 O1 B2 C27 21.4(3) . . . . ?
B1 O1 B2 C33 132.8(2) . . . . ?
B1 N1 C2 C3 7.03(13) . . . . ?
B1 N1 C2 C7 -175.07(12) . . . . ?
B1 N1 C8 N2 -50.31(17) . . . . ?
B1 N1 C8 N3 130.74(13) . . . . ?
B1 C1 C3 C2 -16.93(12) . . . . ?
B1 C1 C3 C4 168.82(13) . . . . ?
B1 C1 C16 C15 177.80(10) . . . . ?
B1 C1 C16 C18 53.76(13) . . . . ?
B1 C1 C20 C13 170.15(10) . . . . ?
B1 C1 C20 C19 -63.81(12) . . . . ?
B2 O1 B1 N1 -124.6(2) . . . . ?
B2 O1 B1 C1 59.4(3) . . . . ?
B2 C21 C22 F1 2.23(19) . . . . ?
B2 C21 C22 C23 -175.98(12) . . . . ?
B2 C21 C26 F5 -4.43(18) . . . . ?
B2 C21 C26 C25 176.44(12) . . . . ?
B2 C27 C28 F6 6.56(16) . . . . ?
B2 C27 C28 C29 -172.46(11) . . . . ?
B2 C27 C32 F10 -5.23(19) . . . . ?
B2 C27 C32 C31 172.48(12) . . . . ?
B2 C33 C34 F11 -5.75(19) . . . . ?
B2 C33 C34 C35 172.59(12) . . . . ?
B2 C33 C38 F15 6.33(16) . . . . ?
B2 C33 C38 C37 -171.96(12) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
C40 C39 C44 C43 1.0(3) . . . . ?
C40 C41 C42 C43 2.4(3) . . . . ?
C41 C42 C43 C44 -2.5(3) . . . . ?
C42 C43 C44 C39 0.8(3) . . . . ?
C44 C39 C40 C41 -1.1(3) . . . . ?
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
5.6541 -4.3265 4.6751 -0.0036 -0.0104 0.9999
-1.5027 7.8969 1.3255 -0.2316 -0.9675 -0.1014
6.1190 1.4954 -5.8460 -0.9094 0.2182 0.3542
-0.8278 5.4327 -8.9868 -0.6940 0.1654 -0.7007
-6.5831 -0.7369 4.7766 0.8519 -0.2046 -0.4820
5.7503 -4.0640 -4.8569 -0.5241 0.7623 0.3798
1.8312 -8.1016 -1.0312 0.2300 0.9598 0.1610
0.5916 -8.6508 6.4626 0.7572 0.4111 0.5076
-2.0435 -7.8606 5.2079 0.8738 0.4750 0.1038
-0.1510 -0.2588 8.5486 0.4736 -0.6892 0.5484
