#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:04:28 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570814.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_1570814
loop_
_publ_author_name
'Morales, Agustín'
'Gonçalves, Caroline'
'Sournia-Saquet, Alix'
'Vendier, Laure'
'Lledós, Agustí'
'Baslé, Olivier'
'Bontemps, Sébastien'
_publ_section_title
;
 Single electron reduction of NHC-CO₂-borane compounds.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              3165
_journal_page_last               3173
_journal_paper_doi               10.1039/d3sc06325a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C42 H32 B F15 N2 O2'
_chemical_formula_sum            'C42 H32 B F15 N2 O2'
_chemical_formula_weight         892.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-09 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.130(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4874(2)
_cell_length_b                   20.6397(4)
_cell_length_c                   15.6705(3)
_cell_measurement_reflns_used    14591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.4170
_cell_measurement_theta_min      4.2880
_cell_volume                     3712.85(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(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 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_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  0.0228
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18464
_diffrn_reflns_point_group_measured_fraction_full 0.811
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.522
_diffrn_reflns_theta_min         4.284
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       plate
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_coef       0.00033(5)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         6206
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0350P)²+1.8608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.556
_reflns_Friedel_fraction_full    0.622
_reflns_Friedel_fraction_max     0.546
_reflns_number_gt                6074
_reflns_number_total             6206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06325a3.cif
_cod_data_source_block           AMA173
_cod_depositor_comments
'Adding full bibliography for 1570813--1570816.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1570814
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
F34 F 0.54613(13) 0.30145(6) 0.18411(8) 0.0257(3) Uani 1 1 d . . . . .
F35 F 0.46297(11) 0.34810(6) 0.32720(8) 0.0222(3) Uani 1 1 d . . . . .
F11 F 0.30994(12) 0.39213(6) 0.45081(9) 0.0253(3) Uani 1 1 d . . . . .
F15 F 0.04847(13) 0.22568(7) 0.50338(10) 0.0314(3) Uani 1 1 d . . . . .
F22 F 0.77883(12) 0.32764(7) 0.52172(9) 0.0287(3) Uani 1 1 d . . . . .
F13 F 0.44910(13) 0.18627(6) 0.54266(9) 0.0294(3) Uani 1 1 d . . . . .
F24 F 0.44630(13) 0.27563(8) 0.67810(9) 0.0317(3) Uani 1 1 d . . . . .
F12 F 0.09504(12) 0.34889(7) 0.45477(10) 0.0312(3) Uani 1 1 d . . . . .
F33 F 0.69959(14) 0.20089(7) 0.18833(9) 0.0341(3) Uani 1 1 d . . . . .
F14 F 0.22957(14) 0.14422(6) 0.54725(10) 0.0324(3) Uani 1 1 d . . . . .
F26 F 0.81605(14) 0.27569(8) 0.81196(9) 0.0378(4) Uani 1 1 d . . . . .
F37 F 0.70439(16) 0.20109(7) 0.48599(9) 0.0364(4) Uani 1 1 d . . . . .
F23 F 0.91235(13) 0.31258(8) 0.66249(10) 0.0354(4) Uani 1 1 d . . . . .
F25 F 0.58074(15) 0.25802(8) 0.81587(9) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.53445(14) 0.38768(7) 0.48396(10) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.61239(13) 0.43459(7) 0.60407(10) 0.0209(3) Uani 1 1 d . . . . .
F36 F 0.77840(19) 0.15374(9) 0.34186(11) 0.0521(5) Uani 1 1 d . . . . .
N2 N 0.44323(15) 0.53778(8) 0.51460(12) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.58961(15) 0.52951(9) 0.42979(12) 0.0184(4) Uani 1 1 d . . . . .
C44 C 0.53255(17) 0.49994(10) 0.49264(13) 0.0163(4) Uani 1 1 d . . . . .
C9 C 0.56477(17) 0.43534(10) 0.53407(13) 0.0160(4) Uani 1 1 d . . . . .
C38 C 0.35054(17) 0.53121(9) 0.58042(14) 0.0168(4) Uani 1 1 d . . . . .
C61 C 0.23047(18) 0.53190(10) 0.53314(14) 0.0189(4) Uani 1 1 d . . . . .
H61A H 0.222195 0.571733 0.498253 0.023 Uiso 1 1 calc R U . . .
H61B H 0.223344 0.494053 0.494486 0.023 Uiso 1 1 calc R U . . .
C39 C 0.36399(19) 0.46935(10) 0.63395(14) 0.0186(4) Uani 1 1 d . . . . .
H39A H 0.440714 0.469255 0.664890 0.022 Uiso 1 1 calc R U . . .
H39B H 0.359791 0.430885 0.596220 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7262(2) 0.30773(11) 0.59257(14) 0.0227(4) Uani 1 1 d . . . . .
C43 C 0.36224(19) 0.58976(10) 0.64110(15) 0.0201(4) Uani 1 1 d . . . . .
H43A H 0.439279 0.588814 0.671562 0.024 Uiso 1 1 calc R U . . .
H43B H 0.356377 0.630472 0.607819 0.024 Uiso 1 1 calc R U . . .
C28 C 0.54489(19) 0.30123(10) 0.33517(14) 0.0189(4) Uani 1 1 d . . . . .
C47 C 0.44339(19) 0.59207(10) 0.46318(15) 0.0213(4) Uani 1 1 d . . . . .
H47 H 0.389310 0.626854 0.464402 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5841(2) 0.27707(10) 0.25911(14) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.2506(2) 0.20580(11) 0.52395(15) 0.0250(5) Uani 1 1 d . . . . .
C59 C 0.14624(19) 0.58864(11) 0.65815(15) 0.0223(4) Uani 1 1 d . . . . .
H59A H 0.138501 0.628957 0.624179 0.027 Uiso 1 1 calc R U . . .
H59B H 0.083413 0.587994 0.699709 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6626(2) 0.22666(11) 0.26055(15) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.3632(2) 0.22907(10) 0.52197(14) 0.0227(4) Uani 1 1 d . . . . .
C46 C 0.53290(19) 0.58723(10) 0.41133(15) 0.0225(4) Uani 1 1 d . . . . .
H46 H 0.553762 0.617909 0.369370 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5614(2) 0.28198(11) 0.66814(15) 0.0240(5) Uani 1 1 d . . . . .
C60 C 0.13432(18) 0.52954(10) 0.59872(15) 0.0214(4) Uani 1 1 d . . . . .
H60 H 0.056294 0.530370 0.568242 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1585(2) 0.24648(12) 0.50206(15) 0.0249(5) Uani 1 1 d . . . . .
C2 C 0.2968(2) 0.33054(10) 0.47769(14) 0.0216(4) Uani 1 1 d . . . . .
C20 C 0.6301(2) 0.27342(11) 0.74211(16) 0.0279(5) Uani 1 1 d . . . . .
C19 C 0.7489(2) 0.28269(12) 0.74042(15) 0.0286(5) Uani 1 1 d . . . . .
C16 C 0.6059(2) 0.29849(10) 0.59016(14) 0.0214(4) Uani 1 1 d . . . . .
C27 C 0.5825(2) 0.28015(10) 0.41588(15) 0.0206(4) Uani 1 1 d . . . . .
C42 C 0.26521(19) 0.58742(11) 0.70592(15) 0.0222(4) Uani 1 1 d . . . . .
H42 H 0.272215 0.625689 0.744912 0.027 Uiso 1 1 calc R U . . .
C49 C 0.69920(18) 0.50808(11) 0.38668(14) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.1829(2) 0.30901(11) 0.47811(15) 0.0243(5) Uani 1 1 d . . . . .
C31 C 0.7009(3) 0.20282(12) 0.33892(17) 0.0314(6) Uani 1 1 d . . . . .
C32 C 0.6611(2) 0.22901(11) 0.41316(15) 0.0263(5) Uani 1 1 d . . . . .
C53 C 0.8616(2) 0.54483(13) 0.29582(18) 0.0317(5) Uani 1 1 d . . . . .
H53 H 0.894327 0.582656 0.264849 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3926(2) 0.29220(10) 0.50184(14) 0.0210(4) Uani 1 1 d . . . . .
C40 C 0.2661(2) 0.46653(11) 0.69806(15) 0.0226(4) Uani 1 1 d . . . . .
H40 H 0.274037 0.425745 0.732237 0.027 Uiso 1 1 calc R U . . .
C51 C 0.7816(2) 0.43291(13) 0.27974(17) 0.0320(5) Uani 1 1 d . . . . .
H51 H 0.763430 0.396904 0.238681 0.038 Uiso 1 1 calc R U . . .
C41 C 0.2769(2) 0.52482(11) 0.75825(15) 0.0242(5) Uani 1 1 d . . . . .
H41A H 0.353466 0.523887 0.789448 0.029 Uiso 1 1 calc R U . . .
H41B H 0.215188 0.523004 0.800593 0.029 Uiso 1 1 calc R U . . .
C62 C 0.1469(2) 0.46705(11) 0.65049(16) 0.0243(5) Uani 1 1 d . . . . .
H62A H 0.140155 0.429138 0.611912 0.029 Uiso 1 1 calc R U . . .
H62B H 0.084135 0.464332 0.691946 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7979(2) 0.30068(11) 0.66505(16) 0.0266(5) Uani 1 1 d . . . . .
C54 C 0.7491(2) 0.56618(12) 0.33879(18) 0.0294(5) Uani 1 1 d . . . . .
H54A H 0.766530 0.602026 0.379256 0.035 Uiso 1 1 calc R U . . .
H54B H 0.691439 0.581820 0.295014 0.035 Uiso 1 1 calc R U . . .
C58 C 0.8714(2) 0.40977(13) 0.34824(18) 0.0317(5) Uani 1 1 d . . . . .
H58A H 0.839344 0.372546 0.379572 0.038 Uiso 1 1 calc R U . . .
H58B H 0.942974 0.395238 0.320654 0.038 Uiso 1 1 calc R U . . .
C56 C 0.9008(2) 0.46446(14) 0.41047(17) 0.0314(5) Uani 1 1 d . . . . .
H56 H 0.959610 0.448758 0.454399 0.038 Uiso 1 1 calc R U . . .
C57 C 0.9509(2) 0.52182(14) 0.36331(19) 0.0352(6) Uani 1 1 d . . . . .
H57A H 1.023602 0.508824 0.335890 0.042 Uiso 1 1 calc R U . . .
H57B H 0.969596 0.557350 0.403995 0.042 Uiso 1 1 calc R U . . .
C50 C 0.6698(2) 0.45392(13) 0.32344(17) 0.0291(5) Uani 1 1 d . . . . .
H50A H 0.611442 0.469314 0.280014 0.035 Uiso 1 1 calc R U . . .
H50B H 0.636334 0.416607 0.353730 0.035 Uiso 1 1 calc R U . . .
C52 C 0.8319(2) 0.49118(15) 0.23155(17) 0.0345(6) Uani 1 1 d . . . . .
H52A H 0.902831 0.477868 0.202106 0.041 Uiso 1 1 calc R U . . .
H52B H 0.774033 0.507084 0.188081 0.041 Uiso 1 1 calc R U . . .
C55 C 0.7898(2) 0.48547(12) 0.45498(16) 0.0263(5) Uani 1 1 d . . . . .
H55A H 0.758405 0.448678 0.487498 0.032 Uiso 1 1 calc R U . . .
H55B H 0.808020 0.521220 0.495432 0.032 Uiso 1 1 calc R U . . .
B1 B 0.5302(2) 0.31435(11) 0.50151(16) 0.0203(5) 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_
_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
C9 O1 B1 130.27(17) . . ?
C44 N2 C47 107.73(17) . . ?
C44 N2 C38 133.18(17) . . ?
C47 N2 C38 119.09(17) . . ?
C44 N1 C46 107.73(18) . . ?
C44 N1 C49 128.84(17) . . ?
C46 N1 C49 123.39(18) . . ?
N2 C44 N1 108.68(17) . . ?
N2 C44 C9 125.12(18) . . ?
N1 C44 C9 126.19(18) . . ?
O2 C9 O1 129.96(19) . . ?
O2 C9 C44 119.55(18) . . ?
O1 C9 C44 110.48(17) . . ?
N2 C38 C39 112.83(16) . . ?
N2 C38 C43 107.60(16) . . ?
C39 C38 C43 108.12(17) . . ?
N2 C38 C61 108.10(16) . . ?
C39 C38 C61 109.94(16) . . ?
C43 C38 C61 110.21(16) . . ?
C60 C61 C38 109.31(17) . . ?
C38 C39 C40 109.16(17) . . ?
F22 C17 C18 115.8(2) . . ?
F22 C17 C16 119.60(19) . . ?
C18 C17 C16 124.5(2) . . ?
C42 C43 C38 109.55(17) . . ?
F35 C28 C29 115.22(18) . . ?
F35 C28 C27 119.97(19) . . ?
C29 C28 C27 124.80(19) . . ?
C46 C47 N2 108.16(19) . . ?
F34 C29 C30 119.4(2) . . ?
F34 C29 C28 121.08(19) . . ?
C30 C29 C28 119.5(2) . . ?
F14 C5 C6 120.8(2) . . ?
F14 C5 C4 119.8(2) . . ?
C6 C5 C4 119.4(2) . . ?
C42 C59 C60 109.89(17) . . ?
F33 C30 C29 121.1(2) . . ?
F33 C30 C31 120.8(2) . . ?
C29 C30 C31 118.1(2) . . ?
F13 C6 C5 116.3(2) . . ?
F13 C6 C1 119.1(2) . . ?
C5 C6 C1 124.7(2) . . ?
C47 C46 N1 107.70(19) . . ?
F24 C21 C16 121.6(2) . . ?
F24 C21 C20 114.9(2) . . ?
C16 C21 C20 123.4(2) . . ?
C62 C60 C61 109.00(18) . . ?
C62 C60 C59 110.1(2) . . ?
C61 C60 C59 109.25(17) . . ?
F15 C4 C3 120.5(2) . . ?
F15 C4 C5 121.1(2) . . ?
C3 C4 C5 118.4(2) . . ?
F11 C2 C3 114.94(19) . . ?
F11 C2 C1 121.5(2) . . ?
C3 C2 C1 123.6(2) . . ?
F25 C20 C19 119.9(2) . . ?
F25 C20 C21 120.2(2) . . ?
C19 C20 C21 119.9(2) . . ?
F26 C19 C18 120.3(2) . . ?
F26 C19 C20 120.4(2) . . ?
C18 C19 C20 119.3(2) . . ?
C21 C16 C17 114.1(2) . . ?
C21 C16 B1 126.4(2) . . ?
C17 C16 B1 119.3(2) . . ?
C32 C27 C28 112.9(2) . . ?
C32 C27 B1 127.3(2) . . ?
C28 C27 B1 119.70(18) . . ?
C41 C42 C59 109.51(18) . . ?
C41 C42 C43 109.17(18) . . ?
C59 C42 C43 109.39(18) . . ?
N1 C49 C50 109.66(18) . . ?
N1 C49 C54 108.72(17) . . ?
C50 C49 C54 109.4(2) . . ?
N1 C49 C55 109.27(18) . . ?
C50 C49 C55 110.97(19) . . ?
C54 C49 C55 108.76(19) . . ?
F12 C3 C4 119.4(2) . . ?
F12 C3 C2 120.2(2) . . ?
C4 C3 C2 120.3(2) . . ?
F36 C31 C32 120.4(2) . . ?
F36 C31 C30 119.1(2) . . ?
C32 C31 C30 120.5(2) . . ?
F37 C32 C31 114.9(2) . . ?
F37 C32 C27 121.0(2) . . ?
C31 C32 C27 124.1(2) . . ?
C57 C53 C52 111.1(2) . . ?
C57 C53 C54 109.9(2) . . ?
C52 C53 C54 109.0(2) . . ?
C6 C1 C2 113.4(2) . . ?
C6 C1 B1 120.31(19) . . ?
C2 C1 B1 126.12(19) . . ?
C41 C40 C62 110.15(19) . . ?
C41 C40 C39 109.17(18) . . ?
C62 C40 C39 110.09(19) . . ?
C58 C51 C50 109.0(2) . . ?
C58 C51 C52 109.3(2) . . ?
C50 C51 C52 109.4(2) . . ?
C40 C41 C42 109.22(18) . . ?
C60 C62 C40 109.21(18) . . ?
F23 C18 C19 120.5(2) . . ?
F23 C18 C17 120.7(2) . . ?
C19 C18 C17 118.8(2) . . ?
C49 C54 C53 108.90(19) . . ?
C56 C58 C51 110.2(2) . . ?
C57 C56 C58 110.2(2) . . ?
C57 C56 C55 109.6(2) . . ?
C58 C56 C55 109.3(2) . . ?
C56 C57 C53 108.9(2) . . ?
C49 C50 C51 109.1(2) . . ?
C53 C52 C51 108.7(2) . . ?
C49 C55 C56 108.73(19) . . ?
O1 B1 C16 109.10(17) . . ?
O1 B1 C1 108.11(17) . . ?
C16 B1 C1 114.86(19) . . ?
O1 B1 C27 105.09(18) . . ?
C16 B1 C27 113.86(18) . . ?
C1 B1 C27 105.24(17) . . ?
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
F34 C29 1.337(2) . ?
F35 C28 1.352(2) . ?
F11 C2 1.349(3) . ?
F15 C4 1.336(3) . ?
F22 C17 1.348(3) . ?
F13 C6 1.355(3) . ?
F24 C21 1.344(3) . ?
F12 C3 1.342(3) . ?
F33 C30 1.334(3) . ?
F14 C5 1.347(3) . ?
F26 C19 1.345(3) . ?
F37 C32 1.356(3) . ?
F23 C18 1.340(3) . ?
F25 C20 1.345(3) . ?
O1 C9 1.298(3) . ?
O1 B1 1.540(3) . ?
O2 C9 1.207(3) . ?
F36 C31 1.348(3) . ?
N2 C44 1.344(3) . ?
N2 C47 1.380(3) . ?
N2 C38 1.516(3) . ?
N1 C44 1.349(3) . ?
N1 C46 1.383(3) . ?
N1 C49 1.517(3) . ?
C44 C9 1.523(3) . ?
C38 C39 1.532(3) . ?
C38 C43 1.540(3) . ?
C38 C61 1.541(3) . ?
C61 C60 1.537(3) . ?
C39 C40 1.536(3) . ?
C17 C18 1.386(3) . ?
C17 C16 1.393(3) . ?
C43 C42 1.536(3) . ?
C28 C29 1.383(3) . ?
C28 C27 1.391(3) . ?
C47 C46 1.338(3) . ?
C29 C30 1.377(3) . ?
C5 C6 1.381(4) . ?
C5 C4 1.383(3) . ?
C59 C42 1.534(3) . ?
C59 C60 1.538(3) . ?
C30 C31 1.380(3) . ?
C6 C1 1.386(3) . ?
C21 C16 1.385(3) . ?
C21 C20 1.389(3) . ?
C60 C62 1.528(3) . ?
C4 C3 1.376(4) . ?
C2 C3 1.382(3) . ?
C2 C1 1.397(3) . ?
C20 C19 1.379(4) . ?
C19 C18 1.378(4) . ?
C16 B1 1.644(3) . ?
C27 C32 1.391(3) . ?
C27 B1 1.650(3) . ?
C42 C41 1.534(3) . ?
C49 C50 1.523(3) . ?
C49 C54 1.537(3) . ?
C49 C55 1.537(3) . ?
C31 C32 1.376(4) . ?
C53 C57 1.522(4) . ?
C53 C52 1.527(4) . ?
C53 C54 1.543(3) . ?
C1 B1 1.645(4) . ?
C40 C41 1.531(3) . ?
C40 C62 1.535(3) . ?
C51 C58 1.536(4) . ?
C51 C50 1.540(3) . ?
C51 C52 1.543(4) . ?
C58 C56 1.522(4) . ?
C56 C57 1.520(4) . ?
C56 C55 1.539(3) . ?
