#------------------------------------------------------------------------------
#$Date: 2021-10-30 00:58:42 +0300 (Sat, 30 Oct 2021) $
#$Revision: 270167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129169.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_7129169
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
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-16
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2021-07-19 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.04140(10)
_cell_length_b                   14.38220(10)
_cell_length_c                   22.5042(2)
_cell_measurement_reflns_used    46885
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.2570
_cell_measurement_theta_min      3.6200
_cell_volume                     3866.99(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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    -78.00  25.00   0.50    3.21    --  -47.91  94.00 143.00  206
  2  ω    -13.00  79.00   0.50    3.21    --   47.91 -94.00  32.00  184
  3  ω    -80.00 -19.00   0.50   12.84    --  -91.75  94.00 143.00  122
  4  ω   -163.00 -83.00   0.50   12.84    --  -91.75 -94.00  32.00  160
  5  ω     35.00 106.00   0.50   12.84    --  107.78 -94.00  32.00  142
  6  ω    105.00 178.00   0.50   12.84    --  107.78  94.00 143.00  146
  7  ω    -24.00  28.00   0.50    3.21    --  -47.91  19.00  60.00  104
  8  ω   -119.00 -73.00   0.50    3.21    --  -47.91-125.00-150.00   92
  9  ω    -41.00  25.00   0.50    3.21    --  -47.91  38.00  60.00  132
 10  ω   -119.00 -73.00   0.50    3.21    --  -47.91-125.00 150.00   92
 11  ω   -119.00 -33.00   0.50    3.21    --  -47.91 -57.00 -30.00  172
 12  ω    -26.00  28.00   0.50    3.21    --   47.91 -19.00 120.00  108
 13  ω    -25.00  45.00   0.50    3.21    --   47.91 -38.00  60.00  140
 14  ω    -64.00 -19.00   0.50   12.84    --  -91.75  57.00   0.00   90
 15  ω   -163.00 -73.00   0.50   12.84    --  -91.75-125.00 -60.00  180
 16  ω    -64.00 -19.00   0.50   12.84    --  -91.75  57.00  30.00   90
 17  ω    -64.00 -19.00   0.50   12.84    --  -91.75  57.00  60.00   90
 18  ω   -163.00 -77.00   0.50   12.84    --  -91.75 -57.00-150.00  172
 19  ω    -64.00 -19.00   0.50   12.84    --  -91.75  57.00 120.00   90
 20  ω   -165.00 -78.00   0.50   12.84    --  -91.75 -38.00 -60.00  174
 21  ω   -163.00 -77.00   0.50   12.84    --  -91.75 -57.00-120.00  172
 22  ω    -64.00 -19.00   0.50   12.84    --  -91.75  57.00 150.00   90
 23  ω   -163.00 -69.00   0.50   12.84    --  -91.75 -77.00  90.00  188
 24  ω     93.00 178.00   0.50   12.84    --  107.78  57.00 -90.00  170
 25  ω     35.00 106.00   0.50   12.84    --  107.78 -99.00-150.00  142
 26  ω     35.00 112.00   0.50   12.84    --  107.78-125.00-150.00  154
 27  ω     35.00 107.00   0.50   12.84    --  107.78 -77.00 -30.00  144
 28  ω     35.00  68.00   0.50   12.84    --  107.78 -57.00-120.00   66
 29  ω     35.00  68.00   0.50   12.84    --  107.78 -57.00-150.00   66
 30  ω     35.00 106.00   0.50   12.84    --  107.78 -99.00 -90.00  142
 31  ω     35.00 112.00   0.50   12.84    --  107.78-125.00-180.00  154
 32  ω     35.00 106.00   0.50   12.84    --  107.78 -99.00   0.00  142
 33  ω     35.00 106.00   0.50   12.84    --  107.78 -99.00  90.00  142
 34  ω     35.00 112.00   0.50   12.84    --  107.78-125.00   0.00  154
 35  ω     95.00 178.00   0.50   12.84    --  107.78 125.00-150.00  166
 36  ω     35.00  68.00   0.50   12.84    --  107.78 -57.00   0.00   66
 37  ω     35.00  68.00   0.50   12.84    --  107.78 -57.00-180.00   66
 38  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00 -60.00  188
 39  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00  60.00  188
 40  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00-120.00  188
 41  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00 120.00  188
 42  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00-180.00  188
 43  ω   -119.00 -25.00   0.50    3.21    --  -47.91 -77.00   0.00  188
 44  ω   -121.00 -35.00   0.50    3.21    --  -47.91 -38.00-150.00  172
 45  ω   -119.00 -33.00   0.50    3.21    --  -47.91 -57.00 150.00  172
 46  ω   -163.00-109.00   0.50   12.84    --  -91.75 -77.00-180.00  108
 47  ω   -163.00 -77.00   0.50   12.84    --  -91.75 -57.00  30.00  172
 48  ω   -163.00 -69.00   0.50   12.84    --  -91.75 -77.00 150.00  188
;
_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      0.1277365000
_diffrn_orient_matrix_UB_12      0.0029048000
_diffrn_orient_matrix_UB_13      0.0177622000
_diffrn_orient_matrix_UB_21      -0.0097010000
_diffrn_orient_matrix_UB_22      0.0993305000
_diffrn_orient_matrix_UB_23      0.0244459000
_diffrn_orient_matrix_UB_31      -0.0148994000
_diffrn_orient_matrix_UB_32      -0.0399899000
_diffrn_orient_matrix_UB_33      0.0620084000
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67225
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.346
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1824
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Benzene'
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00044(7)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0361
_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)+(0.0505P)²+1.8092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6992
_reflns_number_total             8034
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05673e2.cif
_cod_data_source_block           7
_cod_database_code               7129169
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C156  H120  B4  F60  N12  O16  '
_chemical_oxdiff_usercomment     chamila
_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   0.948
_shelx_estimated_absorpt_t_min   0.871
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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_date_sample_data_collection 2021-07-15
_olex2_date_sample_submission    2021-07-15
_olex2_exptl_crystal_mounting_method
'Hampton Research 20 micron nylon CryoLoop'
_olex2_submission_original_sample_id kre21_20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   21845
_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 1.565
_oxdiff_exptl_absorpt_empirical_full_min 0.689
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 0.34700(7) 0.53504(6) 0.58540(4) 0.02752(19) Uani 1 1 d . . . . .
F2 F 0.29589(8) 0.66107(6) 0.49777(4) 0.0313(2) Uani 1 1 d . . . . .
F3 F 0.31282(7) 0.61575(6) 0.38146(4) 0.0294(2) Uani 1 1 d . . . . .
F4 F 0.37593(7) 0.44046(7) 0.35419(4) 0.0294(2) Uani 1 1 d . . . . .
F5 F 0.43195(7) 0.31573(6) 0.44083(4) 0.0292(2) Uani 1 1 d . . . . .
F6 F 0.51833(8) 0.17436(8) 0.52480(4) 0.0392(2) Uani 1 1 d . . . . .
F7 F 0.73762(9) 0.13512(9) 0.54735(5) 0.0495(3) Uani 1 1 d . . . . .
F8 F 0.84547(9) 0.14182(8) 0.66082(5) 0.0481(3) Uani 1 1 d . . . . .
F9 F 0.72909(9) 0.18916(8) 0.75257(5) 0.0429(3) Uani 1 1 d . . . . .
F10 F 0.50848(8) 0.22863(7) 0.73109(4) 0.0337(2) Uani 1 1 d . . . . .
F11 F 0.19205(7) 0.11568(6) 0.59045(4) 0.0296(2) Uani 1 1 d . . . . .
F12 F -0.01711(8) 0.05412(7) 0.55673(4) 0.0325(2) Uani 1 1 d . . . . .
F13 F -0.13440(8) 0.11291(7) 0.45265(4) 0.0350(2) Uani 1 1 d . . . . .
F14 F -0.04461(9) 0.24388(7) 0.38538(4) 0.0394(2) Uani 1 1 d . . . . .
F15 F 0.16450(8) 0.30903(7) 0.41921(4) 0.0364(2) Uani 1 1 d . . . . .
O1 O 0.24193(8) 0.32610(7) 0.60182(4) 0.0216(2) Uani 1 1 d . . . . .
O2 O 0.41826(8) 0.35829(7) 0.56076(4) 0.0225(2) Uani 1 1 d . . . . .
O3 O 0.39598(8) 0.22380(7) 0.61969(4) 0.0254(2) Uani 1 1 d . . . . .
O4 O 0.29185(8) 0.24256(7) 0.51869(4) 0.0243(2) Uani 1 1 d . . . . .
N1 N 0.17381(10) 0.39982(8) 0.75020(5) 0.0208(2) Uani 1 1 d . . . . .
N2 N 0.13295(11) 0.24531(9) 0.77755(6) 0.0287(3) Uani 1 1 d . . . . .
N3 N 0.12907(11) 0.36539(11) 0.84577(6) 0.0324(3) Uani 1 1 d . . . . .
C1 C 0.12813(12) 0.39605(10) 0.68349(6) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.29200(12) 0.42166(10) 0.75525(6) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.33728(12) 0.40571(10) 0.70170(6) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.45105(12) 0.42255(11) 0.70081(6) 0.0246(3) Uani 1 1 d . . . . .
H4 H 0.483451 0.413404 0.664865 0.030 Uiso 1 1 calc R U . . .
C5 C 0.51745(13) 0.45266(11) 0.75222(7) 0.0278(3) Uani 1 1 d . . . . .
H5 H 0.594963 0.463962 0.751342 0.033 Uiso 1 1 calc R U . . .
C6 C 0.47024(13) 0.46621(11) 0.80492(7) 0.0282(3) Uani 1 1 d . . . . .
H6 H 0.516344 0.486147 0.839939 0.034 Uiso 1 1 calc R U . . .
C7 C 0.35669(13) 0.45110(10) 0.80727(6) 0.0246(3) Uani 1 1 d . . . . .
H7 H 0.324505 0.460594 0.843250 0.030 Uiso 1 1 calc R U . . .
C8 C 0.14388(12) 0.33555(11) 0.79117(6) 0.0250(3) Uani 1 1 d . . . . .
C9 C 0.04548(15) 0.18582(13) 0.79771(8) 0.0381(4) Uani 1 1 d . . . . .
H9A H 0.080086 0.139851 0.826397 0.057 Uiso 1 1 calc R U . . .
H9B H 0.005038 0.153720 0.763166 0.057 Uiso 1 1 calc R U . . .
H9C H -0.006918 0.224264 0.816997 0.057 Uiso 1 1 calc R U . . .
C10 C 0.20440(14) 0.20011(11) 0.73792(8) 0.0328(3) Uani 1 1 d . . . . .
H10A H 0.162222 0.191749 0.698150 0.049 Uiso 1 1 calc R U . . .
H10B H 0.228578 0.139341 0.754475 0.049 Uiso 1 1 calc R U . . .
H10C H 0.270172 0.239030 0.734655 0.049 Uiso 1 1 calc R U . . .
C11 C 0.13993(17) 0.30263(17) 0.89770(7) 0.0502(6) Uani 1 1 d . . . . .
H11A H 0.065541 0.281249 0.904999 0.075 Uiso 1 1 calc R U . . .
H11B H 0.175536 0.335821 0.933073 0.075 Uiso 1 1 calc R U . . .
H11C H 0.185937 0.248960 0.889664 0.075 Uiso 1 1 calc R U . . .
C12 C 0.09773(16) 0.46119(15) 0.85844(8) 0.0422(4) Uani 1 1 d . . . . .
H12A H 0.092377 0.497942 0.821524 0.063 Uiso 1 1 calc R U . . .
H12B H 0.154659 0.488366 0.888332 0.063 Uiso 1 1 calc R U . . .
H12C H 0.025190 0.461308 0.873938 0.063 Uiso 1 1 calc R U . . .
C13 C 0.01556(12) 0.34432(10) 0.67046(6) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.028649 0.278042 0.682827 0.027 Uiso 1 1 calc R U . . .
C14 C -0.07274(12) 0.38478(11) 0.70772(7) 0.0275(3) Uani 1 1 d . . . . .
H14A H -0.144762 0.352469 0.696092 0.033 Uiso 1 1 calc R U . . .
H14B H -0.049010 0.371166 0.750543 0.033 Uiso 1 1 calc R U . . .
C15 C -0.09201(14) 0.49001(12) 0.70054(8) 0.0332(4) Uani 1 1 d . . . . .
H15A H -0.129806 0.512867 0.734349 0.040 Uiso 1 1 calc R U . . .
H15B H -0.142609 0.501598 0.663129 0.040 Uiso 1 1 calc R U . . .
C16 C 0.01659(14) 0.54544(11) 0.69858(7) 0.0297(3) Uani 1 1 d . . . . .
H16A H -0.002862 0.607029 0.680574 0.036 Uiso 1 1 calc R U . . .
H16B H 0.051660 0.556042 0.740196 0.036 Uiso 1 1 calc R U . . .
C17 C 0.10305(12) 0.49933(10) 0.66346(6) 0.0235(3) Uani 1 1 d . . . . .
H17 H 0.174494 0.534971 0.672348 0.028 Uiso 1 1 calc R U . . .
C18 C 0.06975(13) 0.50200(11) 0.59519(6) 0.0268(3) Uani 1 1 d . . . . .
H18A H 0.052972 0.567088 0.582864 0.032 Uiso 1 1 calc R U . . .
H18B H 0.134277 0.481192 0.575308 0.032 Uiso 1 1 calc R U . . .
C19 C -0.03130(13) 0.44156(12) 0.57340(7) 0.0289(3) Uani 1 1 d . . . . .
H19A H -0.036932 0.434751 0.529356 0.035 Uiso 1 1 calc R U . . .
H19B H -0.100283 0.472551 0.583008 0.035 Uiso 1 1 calc R U . . .
C20 C -0.02238(12) 0.34537(11) 0.60241(6) 0.0253(3) Uani 1 1 d . . . . .
H20A H 0.031058 0.307767 0.582458 0.030 Uiso 1 1 calc R U . . .
H20B H -0.096386 0.314692 0.594818 0.030 Uiso 1 1 calc R U . . .
C21 C 0.38724(11) 0.41932(10) 0.51626(6) 0.0218(3) Uani 1 1 d . . . . .
C22 C 0.35284(11) 0.50936(11) 0.52834(6) 0.0227(3) Uani 1 1 d . . . . .
C23 C 0.32771(12) 0.57485(10) 0.48391(7) 0.0243(3) Uani 1 1 d . . . . .
C24 C 0.33613(12) 0.55210(11) 0.42495(6) 0.0238(3) Uani 1 1 d . . . . .
C25 C 0.36851(12) 0.46377(11) 0.41134(6) 0.0236(3) Uani 1 1 d . . . . .
C26 C 0.39466(12) 0.39899(10) 0.45629(6) 0.0231(3) Uani 1 1 d . . . . .
C27 C 0.50576(12) 0.20583(11) 0.62691(7) 0.0259(3) Uani 1 1 d . . . . .
C28 C 0.56808(14) 0.18003(12) 0.58147(7) 0.0306(3) Uani 1 1 d . . . . .
C29 C 0.68080(14) 0.15905(13) 0.59264(8) 0.0356(4) Uani 1 1 d . . . . .
C30 C 0.73543(14) 0.16189(12) 0.65016(8) 0.0360(4) Uani 1 1 d . . . . .
C31 C 0.67648(14) 0.18580(12) 0.69634(7) 0.0334(4) Uani 1 1 d . . . . .
C32 C 0.56410(13) 0.20699(11) 0.68505(7) 0.0275(3) Uani 1 1 d . . . . .
C33 C 0.18626(12) 0.21397(10) 0.50568(6) 0.0223(3) Uani 1 1 d . . . . .
C34 C 0.13532(12) 0.14892(10) 0.53960(6) 0.0235(3) Uani 1 1 d . . . . .
C35 C 0.02818(13) 0.11722(10) 0.52281(6) 0.0251(3) Uani 1 1 d . . . . .
C36 C -0.03225(12) 0.14795(11) 0.47055(7) 0.0269(3) Uani 1 1 d . . . . .
C37 C 0.01435(13) 0.21286(11) 0.43597(7) 0.0282(3) Uani 1 1 d . . . . .
C38 C 0.12149(13) 0.24531(10) 0.45369(6) 0.0261(3) Uani 1 1 d . . . . .
B1 B 0.23961(13) 0.36878(11) 0.65417(7) 0.0208(3) Uani 1 1 d . . . . .
B2 B 0.33628(13) 0.28781(12) 0.57536(7) 0.0218(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
7 2 6 0.0400
-1 -3 14 0.0300
-7 -4 3 0.0443
1 3 -14 0.0339
1 -9 -6 0.0093
-1 -8 7 0.0093
2 0 -14 0.0285
-1 9 6 0.0318
-5 7 -3 0.0504
2 -9 2 0.0167
3 -7 -7 0.0191
-4 -8 2 0.0109
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 129.79(12) . . ?
C21 O2 B2 118.67(11) . . ?
C27 O3 B2 126.41(11) . . ?
C33 O4 B2 124.07(11) . . ?
C2 N1 C1 108.28(10) . . ?
C8 N1 C1 122.46(11) . . ?
C8 N1 C2 115.30(11) . . ?
C8 N2 C9 123.22(15) . . ?
C8 N2 C10 121.45(13) . . ?
C10 N2 C9 115.24(14) . . ?
C8 N3 C11 121.73(17) . . ?
C8 N3 C12 123.28(14) . . ?
C12 N3 C11 114.97(15) . . ?
N1 C1 C13 113.76(11) . . ?
N1 C1 C17 106.27(11) . . ?
N1 C1 B1 101.14(10) . . ?
C13 C1 C17 105.59(11) . . ?
C13 C1 B1 124.08(12) . . ?
C17 C1 B1 104.60(11) . . ?
C3 C2 N1 112.38(12) . . ?
C7 C2 N1 125.08(13) . . ?
C7 C2 C3 122.48(13) . . ?
C2 C3 B1 107.49(12) . . ?
C4 C3 C2 118.17(13) . . ?
C4 C3 B1 134.33(13) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.42(14) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.94(14) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.20(14) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 117.77(13) . . ?
C2 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
N2 C8 N1 121.47(13) . . ?
N3 C8 N1 118.30(14) . . ?
N3 C8 N2 120.20(14) . . ?
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 . . ?
C1 C13 C14 111.25(12) . . ?
C1 C13 C20 109.20(11) . . ?
C14 C13 H13 107.6 . . ?
C20 C13 H13 107.6 . . ?
C20 C13 C14 113.31(12) . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.73(13) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C14 C15 C16 113.32(13) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C15 115.15(13) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C1 C17 H17 107.3 . . ?
C16 C17 C1 112.31(12) . . ?
C16 C17 H17 107.3 . . ?
C16 C17 C18 113.22(12) . . ?
C18 C17 C1 109.08(12) . . ?
C18 C17 H17 107.3 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.88(12) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 C20 111.58(12) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C13 C20 H20A 108.4 . . ?
C13 C20 H20B 108.4 . . ?
C19 C20 C13 115.43(12) . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
O2 C21 C22 121.34(13) . . ?
O2 C21 C26 122.48(13) . . ?
C26 C21 C22 116.04(13) . . ?
F1 C22 C21 119.47(13) . . ?
F1 C22 C23 118.10(13) . . ?
C23 C22 C21 122.39(13) . . ?
F2 C23 C22 120.28(13) . . ?
F2 C23 C24 119.83(13) . . ?
C22 C23 C24 119.89(14) . . ?
F3 C24 C23 120.28(13) . . ?
F3 C24 C25 120.43(13) . . ?
C25 C24 C23 119.30(13) . . ?
F4 C25 C24 119.92(13) . . ?
F4 C25 C26 119.76(14) . . ?
C24 C25 C26 120.32(13) . . ?
F5 C26 C21 120.17(13) . . ?
F5 C26 C25 117.73(13) . . ?
C25 C26 C21 122.05(14) . . ?
O3 C27 C28 125.28(14) . . ?
O3 C27 C32 118.88(13) . . ?
C28 C27 C32 115.73(14) . . ?
F6 C28 C27 119.77(14) . . ?
F6 C28 C29 118.12(15) . . ?
C29 C28 C27 122.11(15) . . ?
F7 C29 C28 120.00(16) . . ?
F7 C29 C30 119.50(15) . . ?
C30 C29 C28 120.49(16) . . ?
F8 C30 C29 120.31(16) . . ?
F8 C30 C31 120.53(16) . . ?
C31 C30 C29 119.16(15) . . ?
F9 C31 C30 119.62(15) . . ?
F9 C31 C32 120.15(16) . . ?
C30 C31 C32 120.22(15) . . ?
F10 C32 C27 118.87(14) . . ?
F10 C32 C31 118.86(14) . . ?
C31 C32 C27 122.27(15) . . ?
O4 C33 C34 123.92(13) . . ?
O4 C33 C38 120.12(13) . . ?
C34 C33 C38 115.86(13) . . ?
F11 C34 C33 119.46(13) . . ?
F11 C34 C35 118.37(13) . . ?
C35 C34 C33 122.17(13) . . ?
F12 C35 C34 120.03(13) . . ?
F12 C35 C36 119.55(13) . . ?
C34 C35 C36 120.40(14) . . ?
F13 C36 C35 120.17(14) . . ?
F13 C36 C37 120.42(14) . . ?
C35 C36 C37 119.38(14) . . ?
F14 C37 C36 119.67(14) . . ?
F14 C37 C38 120.58(14) . . ?
C36 C37 C38 119.75(14) . . ?
F15 C38 C33 119.19(13) . . ?
F15 C38 C37 118.40(13) . . ?
C37 C38 C33 122.40(14) . . ?
O1 B1 C1 125.66(13) . . ?
O1 B1 C3 131.15(13) . . ?
C3 B1 C1 103.19(11) . . ?
O1 B2 O2 114.08(12) . . ?
O1 B2 O3 107.38(11) . . ?
O1 B2 O4 107.69(11) . . ?
O3 B2 O2 107.15(11) . . ?
O4 B2 O2 106.92(11) . . ?
O4 B2 O3 113.80(12) . . ?
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 1.3465(16) . ?
F2 C23 1.3460(17) . ?
F3 C24 1.3441(17) . ?
F4 C25 1.3428(16) . ?
F5 C26 1.3400(17) . ?
F6 C28 1.3423(18) . ?
F7 C29 1.341(2) . ?
F8 C30 1.3481(19) . ?
F9 C31 1.3434(19) . ?
F10 C32 1.3386(18) . ?
F11 C34 1.3455(16) . ?
F12 C35 1.3443(17) . ?
F13 C36 1.3438(17) . ?
F14 C37 1.3409(17) . ?
F15 C38 1.3455(17) . ?
O1 B1 1.3318(19) . ?
O1 B2 1.4549(18) . ?
O2 C21 1.3490(17) . ?
O2 B2 1.4801(19) . ?
O3 C27 1.3367(18) . ?
O3 B2 1.4768(19) . ?
O4 C33 1.3337(17) . ?
O4 B2 1.4718(18) . ?
N1 C1 1.5341(17) . ?
N1 C2 1.4480(18) . ?
N1 C8 1.3847(18) . ?
N2 C8 1.336(2) . ?
N2 C9 1.472(2) . ?
N2 C10 1.466(2) . ?
N3 C8 1.334(2) . ?
N3 C11 1.470(2) . ?
N3 C12 1.466(3) . ?
C1 C13 1.5420(19) . ?
C1 C17 1.571(2) . ?
C1 B1 1.616(2) . ?
C2 C3 1.402(2) . ?
C2 C7 1.389(2) . ?
C3 C4 1.394(2) . ?
C3 B1 1.580(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(2) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.547(2) . ?
C13 C20 1.5426(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.537(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.537(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.534(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.5393(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.526(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.528(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.397(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.379(2) . ?
C23 C24 1.383(2) . ?
C24 C25 1.375(2) . ?
C25 C26 1.382(2) . ?
C27 C28 1.392(2) . ?
C27 C32 1.406(2) . ?
C28 C29 1.383(2) . ?
C29 C30 1.378(3) . ?
C30 C31 1.373(3) . ?
C31 C32 1.380(2) . ?
C33 C34 1.397(2) . ?
C33 C38 1.398(2) . ?
C34 C35 1.376(2) . ?
C35 C36 1.377(2) . ?
C36 C37 1.379(2) . ?
C37 C38 1.383(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 -1.5(2) . . . . ?
F1 C22 C23 C24 177.96(13) . . . . ?
F2 C23 C24 F3 0.1(2) . . . . ?
F2 C23 C24 C25 -179.88(13) . . . . ?
F3 C24 C25 F4 -0.7(2) . . . . ?
F3 C24 C25 C26 178.67(13) . . . . ?
F4 C25 C26 F5 3.1(2) . . . . ?
F4 C25 C26 C21 -179.32(12) . . . . ?
F6 C28 C29 F7 0.9(3) . . . . ?
F6 C28 C29 C30 -178.65(16) . . . . ?
F7 C29 C30 F8 0.8(3) . . . . ?
F7 C29 C30 C31 -179.53(16) . . . . ?
F8 C30 C31 F9 0.0(3) . . . . ?
F8 C30 C31 C32 179.46(15) . . . . ?
F9 C31 C32 F10 -1.6(2) . . . . ?
F9 C31 C32 C27 179.02(14) . . . . ?
F11 C34 C35 F12 -0.4(2) . . . . ?
F11 C34 C35 C36 -178.76(13) . . . . ?
F12 C35 C36 F13 -2.1(2) . . . . ?
F12 C35 C36 C37 179.82(14) . . . . ?
F13 C36 C37 F14 2.7(2) . . . . ?
F13 C36 C37 C38 -177.22(14) . . . . ?
F14 C37 C38 F15 0.5(2) . . . . ?
F14 C37 C38 C33 -179.20(14) . . . . ?
O2 C21 C22 F1 -2.2(2) . . . . ?
O2 C21 C22 C23 175.70(13) . . . . ?
O2 C21 C26 F5 1.1(2) . . . . ?
O2 C21 C26 C25 -176.36(13) . . . . ?
O3 C27 C28 F6 2.0(2) . . . . ?
O3 C27 C28 C29 -177.48(16) . . . . ?
O3 C27 C32 F10 -1.9(2) . . . . ?
O3 C27 C32 C31 177.55(14) . . . . ?
O4 C33 C34 F11 3.8(2) . . . . ?
O4 C33 C34 C35 -176.20(13) . . . . ?
O4 C33 C38 F15 -4.3(2) . . . . ?
O4 C33 C38 C37 175.37(14) . . . . ?
N1 C1 C13 C14 53.89(16) . . . . ?
N1 C1 C13 C20 179.69(11) . . . . ?
N1 C1 C17 C16 -60.15(14) . . . . ?
N1 C1 C17 C18 173.49(11) . . . . ?
N1 C1 B1 O1 155.39(14) . . . . ?
N1 C1 B1 C3 -25.18(13) . . . . ?
N1 C2 C3 C4 -178.95(13) . . . . ?
N1 C2 C3 B1 0.07(16) . . . . ?
N1 C2 C7 C6 177.89(14) . . . . ?
C1 N1 C2 C3 -17.85(16) . . . . ?
C1 N1 C2 C7 164.95(14) . . . . ?
C1 N1 C8 N2 39.9(2) . . . . ?
C1 N1 C8 N3 -141.98(14) . . . . ?
C1 C13 C14 C15 54.70(16) . . . . ?
C1 C13 C20 C19 -55.47(16) . . . . ?
C1 C17 C18 C19 57.70(16) . . . . ?
C2 N1 C1 C13 161.74(12) . . . . ?
C2 N1 C1 C17 -82.53(13) . . . . ?
C2 N1 C1 B1 26.44(14) . . . . ?
C2 N1 C8 N2 -95.46(16) . . . . ?
C2 N1 C8 N3 82.64(17) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C2 C3 B1 O1 -164.24(15) . . . . ?
C2 C3 B1 C1 16.38(15) . . . . ?
C3 C2 C7 C6 1.0(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C4 C3 B1 O1 14.6(3) . . . . ?
C4 C3 B1 C1 -164.82(16) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C2 0.2(2) . . . . ?
C7 C2 C3 C4 -1.7(2) . . . . ?
C7 C2 C3 B1 177.35(13) . . . . ?
C8 N1 C1 C13 23.71(18) . . . . ?
C8 N1 C1 C17 139.44(13) . . . . ?
C8 N1 C1 B1 -111.58(14) . . . . ?
C8 N1 C2 C3 123.53(14) . . . . ?
C8 N1 C2 C7 -53.67(19) . . . . ?
C9 N2 C8 N1 -142.09(15) . . . . ?
C9 N2 C8 N3 39.8(2) . . . . ?
C10 N2 C8 N1 34.1(2) . . . . ?
C10 N2 C8 N3 -143.96(15) . . . . ?
C11 N3 C8 N1 -156.26(14) . . . . ?
C11 N3 C8 N2 21.9(2) . . . . ?
C12 N3 C8 N1 25.7(2) . . . . ?
C12 N3 C8 N2 -156.20(15) . . . . ?
C13 C1 C17 C16 60.99(14) . . . . ?
C13 C1 C17 C18 -65.38(14) . . . . ?
C13 C1 B1 O1 26.4(2) . . . . ?
C13 C1 B1 C3 -154.16(12) . . . . ?
C13 C14 C15 C16 -40.87(18) . . . . ?
C14 C13 C20 C19 69.14(16) . . . . ?
C14 C15 C16 C17 39.30(19) . . . . ?
C15 C16 C17 C1 -51.07(17) . . . . ?
C15 C16 C17 C18 73.02(17) . . . . ?
C16 C17 C18 C19 -68.13(17) . . . . ?
C17 C1 C13 C14 -62.25(14) . . . . ?
C17 C1 C13 C20 63.56(14) . . . . ?
C17 C1 B1 O1 -94.35(16) . . . . ?
C17 C1 B1 C3 85.08(12) . . . . ?
C17 C18 C19 C20 -45.72(18) . . . . ?
C18 C19 C20 C13 44.68(18) . . . . ?
C20 C13 C14 C15 -68.79(17) . . . . ?
C21 O2 B2 O1 -68.30(16) . . . . ?
C21 O2 B2 O3 172.99(11) . . . . ?
C21 O2 B2 O4 50.63(16) . . . . ?
C21 C22 C23 F2 -179.37(13) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C21 C26 F5 176.90(12) . . . . ?
C22 C21 C26 C25 -0.6(2) . . . . ?
C22 C23 C24 F3 -179.37(13) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
C23 C24 C25 F4 179.32(13) . . . . ?
C23 C24 C25 C26 -1.4(2) . . . . ?
C24 C25 C26 F5 -176.20(13) . . . . ?
C24 C25 C26 C21 1.4(2) . . . . ?
C26 C21 C22 F1 -177.97(12) . . . . ?
C26 C21 C22 C23 -0.1(2) . . . . ?
C27 O3 B2 O1 -148.76(13) . . . . ?
C27 O3 B2 O2 -25.81(19) . . . . ?
C27 O3 B2 O4 92.15(17) . . . . ?
C27 C28 C29 F7 -179.55(16) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C27 C32 F10 -178.14(14) . . . . ?
C28 C27 C32 C31 1.3(2) . . . . ?
C28 C29 C30 F8 -179.67(16) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 F9 -179.72(16) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 F10 178.97(15) . . . . ?
C30 C31 C32 C27 -0.4(3) . . . . ?
C32 C27 C28 F6 178.04(14) . . . . ?
C32 C27 C28 C29 -1.5(2) . . . . ?
C33 O4 B2 O1 -21.27(18) . . . . ?
C33 O4 B2 O2 -144.27(13) . . . . ?
C33 O4 B2 O3 97.64(16) . . . . ?
C33 C34 C35 F12 179.59(13) . . . . ?
C33 C34 C35 C36 1.3(2) . . . . ?
C34 C33 C38 F15 179.07(13) . . . . ?
C34 C33 C38 C37 -1.3(2) . . . . ?
C34 C35 C36 F13 176.26(13) . . . . ?
C34 C35 C36 C37 -1.8(2) . . . . ?
C35 C36 C37 F14 -179.21(14) . . . . ?
C35 C36 C37 C38 0.9(2) . . . . ?
C36 C37 C38 F15 -179.62(14) . . . . ?
C36 C37 C38 C33 0.7(2) . . . . ?
C38 C33 C34 F11 -179.70(13) . . . . ?
C38 C33 C34 C35 0.3(2) . . . . ?
B1 O1 B2 O2 -65.37(19) . . . . ?
B1 O1 B2 O3 53.20(19) . . . . ?
B1 O1 B2 O4 176.14(13) . . . . ?
B1 C1 C13 C14 177.44(12) . . . . ?
B1 C1 C13 C20 -56.76(17) . . . . ?
B1 C1 C17 C16 -166.65(12) . . . . ?
B1 C1 C17 C18 66.99(14) . . . . ?
B1 C3 C4 C5 -177.51(15) . . . . ?
B2 O1 B1 C1 -170.90(13) . . . . ?
B2 O1 B1 C3 9.8(3) . . . . ?
B2 O2 C21 C22 99.22(16) . . . . ?
B2 O2 C21 C26 -85.23(17) . . . . ?
B2 O3 C27 C28 -51.3(2) . . . . ?
B2 O3 C27 C32 132.86(15) . . . . ?
B2 O4 C33 C34 -59.1(2) . . . . ?
B2 O4 C33 C38 124.56(15) . . . . ?
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
6.5368 2.0413 5.7614 0.9433 0.2802 0.1782
-1.2921 -3.2741 13.6637 0.0681 0.0213 0.9974
-6.9900 -4.0246 3.3367 -0.8453 -0.2504 0.4720
0.9493 3.1282 -13.7659 -0.1142 -0.0350 -0.9928
0.7643 -8.6288 -5.5271 -0.0256 -0.9996 -0.0090
-0.9623 -8.0277 7.4050 -0.0147 -0.6070 0.7945
1.9335 -0.1241 -14.4952 -0.0108 -0.3854 -0.9227
-0.7643 8.6288 5.5271 0.0256 0.9996 0.0090
-4.9851 6.6670 -3.0230 -0.6711 0.6367 -0.3798
1.8974 -8.9135 2.0499 0.2529 -0.8537 0.4553
3.3335 -7.4292 -7.0097 0.2797 -0.9416 -0.1872
-3.6144 -8.2263 2.2482 -0.4457 -0.7271 0.5222
