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#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126011.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_7126011
loop_
_publ_author_name
'Gazis, Theodore A.'
'Mohajeri Thaker, Bayan A. J.'
'Willcox, Darren'
'Ould, Darren M. C.'
'Wenz, Jan'
'Rawson, Jeremy M.'
'Hill, Michael S.'
'Wirth, Thomas'
'Melen, Rebecca L.'
_publ_section_title
;
 1,3-Carboboration of iodonium ylides.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3345
_journal_page_last               3348
_journal_paper_doi               10.1039/c9cc08749d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C24 H14 B F9 O3'
_chemical_formula_sum            'C24 H14 B F9 O3'
_chemical_formula_weight         532.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-12-05 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.721(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0378(8)
_cell_length_b                   17.4814(12)
_cell_length_c                   14.4485(10)
_cell_measurement_reflns_used    3850
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0580
_cell_measurement_theta_min      3.7570
_cell_volume                     2267.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_molecular_graphics    'XShell and Mercury'
_computing_publication_material  Xcif
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    ShelXS
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5082
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type
'Agilent Supernova Dual Atlas with CCD Detector'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5375
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.558
_diffrn_reflns_theta_min         3.422
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   Gaussian'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45b (Rigaku Oxford Diffraction, 2018)
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            Colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       Block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          1.005
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.203
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0610
_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)+(0.0570P)²+1.7046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3529
_reflns_number_total             5375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc08749d2.cif
_cod_data_source_block           rm1818b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126008--7126012.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126011
_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_min   0.864
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.6187(2) -0.18669(11) 0.54163(14) 0.0583(5) Uani 1 1 d . . . . .
F2 F 0.8300(2) -0.10591(12) 0.46746(12) 0.0574(5) Uani 1 1 d . . . . .
F3 F 0.8594(2) 0.04568(12) 0.50097(14) 0.0594(6) Uani 1 1 d . . . . .
F4 F 0.6165(2) -0.13214(11) 0.98407(13) 0.0598(6) Uani 1 1 d . . . . .
F5 F 0.7972(2) -0.02580(13) 1.07252(13) 0.0629(6) Uani 1 1 d . . . . .
F6 F 0.8124(3) 0.11460(15) 0.99858(16) 0.0932(9) Uani 1 1 d . . . . .
F7 F -0.0393(2) 0.26640(13) 0.96973(15) 0.0722(7) Uani 1 1 d . . . . .
F8 F -0.2708(2) 0.29632(11) 0.83975(19) 0.0716(7) Uani 1 1 d . . . . .
F9 F -0.2639(2) 0.25000(13) 0.66249(17) 0.0681(6) Uani 1 1 d . . . . .
O7 O 0.31156(18) 0.00909(10) 0.70816(13) 0.0282(4) Uani 1 1 d . . . . .
O8 O 0.4606(2) 0.12535(10) 0.69585(14) 0.0325(4) Uani 1 1 d . . . . .
O9 O 0.07747(18) 0.02176(10) 0.73826(13) 0.0301(4) Uani 1 1 d . . . . .
C1 C 0.5599(3) 0.00121(15) 0.64044(18) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.6342(3) -0.11104(17) 0.5622(2) 0.0391(7) Uani 1 1 d . . . . .
C3 C 0.5436(3) -0.07630(16) 0.62001(19) 0.0316(6) Uani 1 1 d . . . . .
H3 H 0.4714 -0.1047 0.6454 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7416(3) -0.07087(19) 0.52331(19) 0.0404(7) Uani 1 1 d . . . . .
C5 C 0.7565(3) 0.00563(19) 0.5417(2) 0.0396(7) Uani 1 1 d . . . . .
C6 C 0.6683(3) 0.04212(17) 0.59968(19) 0.0333(6) Uani 1 1 d . . . . .
H6 H 0.6809 0.0941 0.6117 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5504(3) 0.02613(15) 0.82002(19) 0.0297(6) Uani 1 1 d . . . . .
C8 C 0.6429(4) 0.07980(18) 0.8681(2) 0.0443(7) Uani 1 1 d . . . . .
H8 H 0.6503 0.1285 0.8432 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7239(4) 0.0620(2) 0.9519(2) 0.0514(8) Uani 1 1 d . . . . .
C10 C 0.7159(4) -0.0093(2) 0.9902(2) 0.0452(8) Uani 1 1 d . . . . .
C11 C 0.6245(3) -0.06193(17) 0.9449(2) 0.0396(7) Uani 1 1 d . . . . .
C12 C 0.5419(3) -0.04603(16) 0.86122(19) 0.0338(6) Uani 1 1 d . . . . .
H12 H 0.4800 -0.0834 0.8317 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0911(3) 0.17711(14) 0.76800(19) 0.0301(6) Uani 1 1 d . . . . .
C16 C 0.0887(3) 0.20244(16) 0.8594(2) 0.0383(7) Uani 1 1 d . . . . .
H16 H 0.1682 0.1924 0.9046 0.046 Uiso 1 1 calc R U . . .
C17 C -0.0334(4) 0.24252(18) 0.8814(2) 0.0468(8) Uani 1 1 d . . . . .
C18 C -0.1517(3) 0.25754(17) 0.8159(3) 0.0476(9) Uani 1 1 d . . . . .
C19 C -0.1474(3) 0.23347(17) 0.7260(3) 0.0436(8) Uani 1 1 d . . . . .
C20 C -0.0278(3) 0.19254(16) 0.7013(2) 0.0360(6) Uani 1 1 d . . . . .
H20 H -0.0270 0.1755 0.6404 0.043 Uiso 1 1 calc R U . . .
C48 C 0.2066(3) 0.05188(15) 0.73037(17) 0.0265(5) Uani 1 1 d . . . . .
C49 C 0.3477(3) 0.16571(15) 0.71916(19) 0.0301(6) Uani 1 1 d . . . . .
C50 C 0.3689(3) 0.24984(16) 0.7122(2) 0.0430(7) Uani 1 1 d . . . . .
H50A H 0.2806 0.2761 0.7298 0.052 Uiso 1 1 d R U . . .
H50B H 0.3831 0.2634 0.6480 0.052 Uiso 1 1 d R U . . .
H50C H 0.4567 0.2653 0.7543 0.052 Uiso 1 1 d R U . . .
C51 C 0.0633(3) -0.06140(15) 0.7333(2) 0.0345(6) Uani 1 1 d . . . . .
H51A H 0.1502 -0.0856 0.7668 0.041 Uiso 1 1 calc R U . . .
H51B H 0.0541 -0.0783 0.6689 0.041 Uiso 1 1 calc R U . . .
C52 C -0.0737(3) -0.08175(17) 0.7768(2) 0.0419(7) Uani 1 1 d . . . . .
H52A H -0.0883 -0.1361 0.7738 0.063 Uiso 1 1 calc R U . . .
H52B H -0.1584 -0.0566 0.7437 0.063 Uiso 1 1 calc R U . . .
H52C H -0.0623 -0.0656 0.8407 0.063 Uiso 1 1 calc R U . . .
C81 C 0.2210(3) 0.13217(14) 0.74300(18) 0.0282(6) Uani 1 1 d . . . . .
B1 B 0.4707(3) 0.04183(17) 0.7156(2) 0.0282(6) 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 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C48 O7 B1 118.6(2) . . ?
C49 O8 B1 120.6(2) . . ?
C48 O9 C51 118.31(19) . . ?
C3 C1 C6 118.1(2) . . ?
C3 C1 B1 122.0(2) . . ?
C6 C1 B1 119.7(2) . . ?
F1 C2 C4 117.9(3) . . ?
F1 C2 C3 120.6(3) . . ?
C4 C2 C3 121.5(3) . . ?
C2 C3 C1 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C1 C3 H3 119.9 . . ?
F2 C4 C5 120.6(3) . . ?
F2 C4 C2 120.7(3) . . ?
C5 C4 C2 118.7(3) . . ?
F3 C5 C4 118.6(3) . . ?
F3 C5 C6 120.1(3) . . ?
C4 C5 C6 121.4(3) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 117.1(3) . . ?
C8 C7 B1 121.9(2) . . ?
C12 C7 B1 120.6(2) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
F6 C9 C10 118.4(3) . . ?
F6 C9 C8 120.6(3) . . ?
C10 C9 C8 120.9(3) . . ?
C11 C10 F5 121.2(3) . . ?
C11 C10 C9 118.8(3) . . ?
F5 C10 C9 120.0(3) . . ?
C10 C11 F4 118.2(3) . . ?
C10 C11 C12 121.8(3) . . ?
F4 C11 C12 120.0(3) . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C20 C15 C16 120.0(3) . . ?
C20 C15 C81 120.2(2) . . ?
C16 C15 C81 119.8(2) . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
F7 C17 C18 118.8(3) . . ?
F7 C17 C16 119.8(3) . . ?
C18 C17 C16 121.4(3) . . ?
F8 C18 C17 120.1(3) . . ?
F8 C18 C19 120.5(3) . . ?
C17 C18 C19 119.4(3) . . ?
F9 C19 C18 118.3(3) . . ?
F9 C19 C20 120.7(3) . . ?
C18 C19 C20 121.0(3) . . ?
C19 C20 C15 119.3(3) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
O7 C48 O9 119.1(2) . . ?
O7 C48 C81 123.5(2) . . ?
O9 C48 C81 117.4(2) . . ?
O8 C49 C81 122.2(2) . . ?
O8 C49 C50 113.7(2) . . ?
C81 C49 C50 124.0(2) . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 109.4 . . ?
C49 C50 H50C 109.4 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 C52 106.7(2) . . ?
O9 C51 H51A 110.4 . . ?
C52 C51 H51A 110.4 . . ?
O9 C51 H51B 110.4 . . ?
C52 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C81 C48 117.3(2) . . ?
C49 C81 C15 122.8(2) . . ?
C48 C81 C15 119.3(2) . . ?
O8 B1 O7 108.4(2) . . ?
O8 B1 C1 109.3(2) . . ?
O7 B1 C1 109.2(2) . . ?
O8 B1 C7 110.9(2) . . ?
O7 B1 C7 108.2(2) . . ?
C1 B1 C7 110.7(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 C2 1.359(3) . ?
F2 C4 1.348(3) . ?
F3 C5 1.353(3) . ?
F4 C11 1.357(3) . ?
F5 C10 1.354(4) . ?
F6 C9 1.347(4) . ?
F7 C17 1.350(4) . ?
F8 C18 1.351(3) . ?
F9 C19 1.345(4) . ?
O7 C48 1.278(3) . ?
O7 B1 1.540(3) . ?
O8 C49 1.316(3) . ?
O8 B1 1.488(3) . ?
O9 C48 1.297(3) . ?
O9 C51 1.460(3) . ?
C1 C3 1.391(4) . ?
C1 C6 1.397(4) . ?
C1 B1 1.594(4) . ?
C2 C4 1.371(4) . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(5) . ?
C5 C6 1.378(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(4) . ?
C7 C12 1.401(4) . ?
C7 B1 1.617(4) . ?
C8 C9 1.376(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(5) . ?
C10 C11 1.353(4) . ?
C11 C12 1.373(4) . ?
C12 H12 0.9300 . ?
C15 C20 1.383(4) . ?
C15 C16 1.395(4) . ?
C15 C81 1.491(3) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(5) . ?
C18 C19 1.369(5) . ?
C19 C20 1.378(4) . ?
C20 H20 0.9300 . ?
C48 C81 1.419(4) . ?
C49 C81 1.366(4) . ?
C49 C50 1.488(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9804 . ?
C50 H50C 0.9798 . ?
C51 C52 1.496(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
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 C2 C3 C1 -179.8(2) . . . . ?
C4 C2 C3 C1 -0.2(4) . . . . ?
C6 C1 C3 C2 1.0(4) . . . . ?
B1 C1 C3 C2 -173.0(2) . . . . ?
F1 C2 C4 F2 -0.9(4) . . . . ?
C3 C2 C4 F2 179.5(2) . . . . ?
F1 C2 C4 C5 178.6(3) . . . . ?
C3 C2 C4 C5 -1.0(4) . . . . ?
F2 C4 C5 F3 1.5(4) . . . . ?
C2 C4 C5 F3 -178.0(3) . . . . ?
F2 C4 C5 C6 -179.1(2) . . . . ?
C2 C4 C5 C6 1.4(4) . . . . ?
F3 C5 C6 C1 178.8(2) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C3 C1 C6 C5 -0.6(4) . . . . ?
B1 C1 C6 C5 173.5(2) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
B1 C7 C8 C9 -172.0(3) . . . . ?
C7 C8 C9 F6 -179.3(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
F6 C9 C10 C11 178.4(3) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
F6 C9 C10 F5 -0.8(5) . . . . ?
C8 C9 C10 F5 179.6(3) . . . . ?
F5 C10 C11 F4 -0.1(5) . . . . ?
C9 C10 C11 F4 -179.3(3) . . . . ?
F5 C10 C11 C12 -179.8(3) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C7 0.1(5) . . . . ?
F4 C11 C12 C7 -179.6(2) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
B1 C7 C12 C11 171.9(2) . . . . ?
C20 C15 C16 C17 0.1(4) . . . . ?
C81 C15 C16 C17 -178.8(3) . . . . ?
C15 C16 C17 F7 178.8(3) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
F7 C17 C18 F8 0.7(4) . . . . ?
C16 C17 C18 F8 179.3(3) . . . . ?
F7 C17 C18 C19 -179.8(3) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
F8 C18 C19 F9 0.5(4) . . . . ?
C17 C18 C19 F9 -178.9(3) . . . . ?
F8 C18 C19 C20 -178.7(3) . . . . ?
C17 C18 C19 C20 1.9(5) . . . . ?
F9 C19 C20 C15 179.3(3) . . . . ?
C18 C19 C20 C15 -1.5(4) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C81 C15 C20 C19 179.3(3) . . . . ?
B1 O7 C48 O9 -169.4(2) . . . . ?
B1 O7 C48 C81 13.6(4) . . . . ?
C51 O9 C48 O7 7.8(3) . . . . ?
C51 O9 C48 C81 -175.0(2) . . . . ?
B1 O8 C49 C81 -14.5(4) . . . . ?
B1 O8 C49 C50 168.4(2) . . . . ?
C48 O9 C51 C52 160.4(2) . . . . ?
O8 C49 C81 C48 -7.9(4) . . . . ?
C50 C49 C81 C48 168.9(3) . . . . ?
O8 C49 C81 C15 -178.9(2) . . . . ?
C50 C49 C81 C15 -2.2(4) . . . . ?
O7 C48 C81 C49 8.0(4) . . . . ?
O9 C48 C81 C49 -169.0(2) . . . . ?
O7 C48 C81 C15 179.4(2) . . . . ?
O9 C48 C81 C15 2.3(4) . . . . ?
C20 C15 C81 C49 95.8(3) . . . . ?
C16 C15 C81 C49 -85.3(3) . . . . ?
C20 C15 C81 C48 -75.0(3) . . . . ?
C16 C15 C81 C48 103.9(3) . . . . ?
C49 O8 B1 O7 32.6(3) . . . . ?
C49 O8 B1 C1 151.5(2) . . . . ?
C49 O8 B1 C7 -86.1(3) . . . . ?
C48 O7 B1 O8 -31.8(3) . . . . ?
C48 O7 B1 C1 -150.8(2) . . . . ?
C48 O7 B1 C7 88.5(3) . . . . ?
C3 C1 B1 O8 -157.0(2) . . . . ?
C6 C1 B1 O8 29.1(3) . . . . ?
C3 C1 B1 O7 -38.6(3) . . . . ?
C6 C1 B1 O7 147.6(2) . . . . ?
C3 C1 B1 C7 80.5(3) . . . . ?
C6 C1 B1 C7 -93.3(3) . . . . ?
C8 C7 B1 O8 -22.0(4) . . . . ?
C12 C7 B1 O8 165.4(2) . . . . ?
C8 C7 B1 O7 -140.7(3) . . . . ?
C12 C7 B1 O7 46.7(3) . . . . ?
C8 C7 B1 C1 99.5(3) . . . . ?
C12 C7 B1 C1 -73.1(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351742
