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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/61/7106194.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_7106194
loop_
_publ_author_name
'Annika Stute'
'Gerald Kehr'
'Roland Frohlich'
'Gerhard Erker'
_publ_section_title
;
 Chemistry of a geminal frustrated Lewis pair featuring electron
 withdrawing C6F5 substituents at both phosphorus and boron
;
_journal_name_full               Chem.Commun.
_journal_page_first              4288
_journal_paper_doi               10.1039/c1cc10241a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C36 H17 B F20 N3 P'
_chemical_formula_weight         913.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.441(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7940(3)
_cell_length_b                   13.5562(5)
_cell_length_c                   26.7495(9)
_cell_measurement_reflns_used    6127
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     3521.6(2)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & MInor, 1997)'
_computing_molecular_graphics    'XP (BruerkAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29109
_diffrn_reflns_theta_full        67.52
_diffrn_reflns_theta_max         67.52
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.7949
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0661P)²+2.6266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                5057
_reflns_number_total             6200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10241a.txt
_cod_data_source_block           erk5582
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7106194
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.10453(6) 0.53032(5) 0.10849(2) 0.03506(16) Uani 1 1 d . . .
B1 B 0.0460(3) 0.7173(2) 0.14425(10) 0.0349(6) Uani 1 1 d . . .
C1 C 0.1765(2) 0.64452(18) 0.13308(9) 0.0374(5) Uani 1 1 d . . .
H1 H 0.2090 0.6757 0.1033 0.045 Uiso 1 1 calc R . .
C2 C 0.3057(3) 0.6464(2) 0.17279(10) 0.0425(6) Uani 1 1 d . . .
H2A H 0.3453 0.7128 0.1735 0.051 Uiso 1 1 calc R . .
H2B H 0.2771 0.6340 0.2060 0.051 Uiso 1 1 calc R . .
C3 C 0.4176(3) 0.5726(2) 0.16443(12) 0.0552(8) Uani 1 1 d . . .
H3A H 0.3846 0.5062 0.1690 0.083 Uiso 1 1 calc R . .
H3B H 0.4987 0.5848 0.1885 0.083 Uiso 1 1 calc R . .
H3C H 0.4409 0.5797 0.1305 0.083 Uiso 1 1 calc R . .
N1 N -0.0339(2) 0.55564(15) 0.06745(8) 0.0371(5) Uani 1 1 d . . .
N2 N -0.0964(2) 0.64080(15) 0.06373(8) 0.0368(5) Uani 1 1 d . . .
N3 N -0.0707(2) 0.71326(15) 0.09577(7) 0.0337(4) Uani 1 1 d . . .
C11 C 0.0525(3) 0.43549(19) 0.15047(9) 0.0379(5) Uani 1 1 d . . .
C12 C 0.0877(3) 0.43248(19) 0.20252(10) 0.0418(6) Uani 1 1 d . . .
F12 F 0.18011(17) 0.49539(12) 0.22604(6) 0.0550(4) Uani 1 1 d . . .
C13 C 0.0287(3) 0.3669(2) 0.23263(10) 0.0441(6) Uani 1 1 d . . .
F13 F 0.0610(2) 0.37132(13) 0.28272(6) 0.0620(5) Uani 1 1 d . . .
C14 C -0.0661(3) 0.3003(2) 0.21139(11) 0.0476(7) Uani 1 1 d . . .
F14 F -0.1263(2) 0.23835(13) 0.24061(7) 0.0659(5) Uani 1 1 d . . .
C15 C -0.1003(3) 0.2978(2) 0.15995(11) 0.0491(7) Uani 1 1 d . . .
F15 F -0.1898(2) 0.23143(14) 0.13874(7) 0.0751(6) Uani 1 1 d . . .
C16 C -0.0403(3) 0.3637(2) 0.13060(9) 0.0430(6) Uani 1 1 d . . .
F16 F -0.0723(2) 0.35610(12) 0.08046(6) 0.0594(5) Uani 1 1 d . . .
C21 C 0.2155(3) 0.46964(19) 0.06851(10) 0.0400(6) Uani 1 1 d . . .
C22 C 0.2722(3) 0.3761(2) 0.07646(11) 0.0484(7) Uani 1 1 d . . .
F22 F 0.2515(2) 0.32393(13) 0.11727(7) 0.0703(5) Uani 1 1 d . . .
C23 C 0.3524(3) 0.3338(2) 0.04411(12) 0.0536(7) Uani 1 1 d . . .
F23 F 0.4046(2) 0.24348(15) 0.05312(8) 0.0811(6) Uani 1 1 d . . .
C24 C 0.3795(3) 0.3845(2) 0.00202(11) 0.0525(7) Uani 1 1 d . . .
F24 F 0.45802(19) 0.34406(16) -0.02963(7) 0.0735(6) Uani 1 1 d . . .
C25 C 0.3257(3) 0.4773(2) -0.00732(10) 0.0468(7) Uani 1 1 d . . .
F25 F 0.34992(18) 0.52594(15) -0.04881(6) 0.0623(5) Uani 1 1 d . . .
C26 C 0.2457(3) 0.5185(2) 0.02551(10) 0.0409(6) Uani 1 1 d . . .
F26 F 0.19777(17) 0.60998(12) 0.01566(6) 0.0500(4) Uani 1 1 d . . .
C31 C -0.0145(3) 0.67679(19) 0.19558(9) 0.0388(6) Uani 1 1 d . . .
C32 C 0.0399(3) 0.7066(2) 0.24395(10) 0.0441(6) Uani 1 1 d . . .
F32 F 0.14226(16) 0.77408(13) 0.25047(6) 0.0554(4) Uani 1 1 d . . .
C33 C -0.0065(3) 0.6732(2) 0.28756(10) 0.0523(7) Uani 1 1 d . . .
F33 F 0.0476(2) 0.70878(17) 0.33274(6) 0.0736(6) Uani 1 1 d . . .
C34 C -0.1059(3) 0.6016(2) 0.28530(11) 0.0507(7) Uani 1 1 d . . .
F34 F -0.14770(19) 0.56572(16) 0.32731(7) 0.0701(5) Uani 1 1 d . . .
C35 C -0.1624(3) 0.5679(2) 0.23899(11) 0.0445(6) Uani 1 1 d . . .
F35 F -0.25887(17) 0.49684(13) 0.23494(7) 0.0586(4) Uani 1 1 d . . .
C36 C -0.1175(3) 0.60643(19) 0.19604(10) 0.0394(6) Uani 1 1 d . . .
F36 F -0.17979(15) 0.56733(11) 0.15214(6) 0.0450(4) Uani 1 1 d . . .
C41 C 0.0918(3) 0.83484(19) 0.14844(9) 0.0370(5) Uani 1 1 d . . .
C42 C 0.0191(3) 0.90395(19) 0.17284(10) 0.0408(6) Uani 1 1 d . . .
F42 F -0.08690(16) 0.87566(12) 0.19701(6) 0.0522(4) Uani 1 1 d . . .
C43 C 0.0454(3) 1.0034(2) 0.17480(12) 0.0491(7) Uani 1 1 d . . .
F43 F -0.0292(2) 1.06490(13) 0.19964(8) 0.0710(5) Uani 1 1 d . . .
C44 C 0.1510(3) 1.0404(2) 0.15145(14) 0.0575(8) Uani 1 1 d . . .
F44 F 0.1769(2) 1.13750(14) 0.15296(11) 0.0942(8) Uani 1 1 d . . .
C45 C 0.2278(3) 0.9767(2) 0.12675(12) 0.0506(7) Uani 1 1 d . . .
F45 F 0.33321(19) 1.01084(13) 0.10387(9) 0.0734(6) Uani 1 1 d . . .
C46 C 0.1976(3) 0.87748(19) 0.12557(10) 0.0404(6) Uani 1 1 d . . .
F46 F 0.28044(16) 0.82188(12) 0.09981(6) 0.0509(4) Uani 1 1 d . . .
C51 C -0.1486(2) 0.80073(18) 0.07657(9) 0.0358(5) Uani 1 1 d . . .
C52 C -0.2650(3) 0.8308(2) 0.09723(9) 0.0397(6) Uani 1 1 d . . .
C53 C -0.3280(3) 0.9189(2) 0.08027(10) 0.0450(6) Uani 1 1 d . . .
H53 H -0.4054 0.9406 0.0946 0.054 Uiso 1 1 calc R . .
C54 C -0.2804(3) 0.9758(2) 0.04288(11) 0.0465(6) Uani 1 1 d . . .
C55 C -0.1721(3) 0.9387(2) 0.02033(11) 0.0456(6) Uani 1 1 d . . .
H55 H -0.1428 0.9737 -0.0067 0.055 Uiso 1 1 calc R . .
C56 C -0.1046(3) 0.85157(19) 0.03596(9) 0.0387(6) Uani 1 1 d . . .
C57 C -0.3302(3) 0.7710(2) 0.13538(11) 0.0507(7) Uani 1 1 d . . .
H57A H -0.3402 0.7031 0.1241 0.076 Uiso 1 1 calc R . .
H57B H -0.4200 0.7980 0.1390 0.076 Uiso 1 1 calc R . .
H57C H -0.2721 0.7734 0.1676 0.076 Uiso 1 1 calc R . .
C58 C -0.3480(3) 1.0735(2) 0.02740(14) 0.0639(9) Uani 1 1 d . . .
H58A H -0.4381 1.0763 0.0387 0.096 Uiso 1 1 calc R . .
H58B H -0.3578 1.0797 -0.0090 0.096 Uiso 1 1 calc R . .
H58C H -0.2914 1.1270 0.0426 0.096 Uiso 1 1 calc R . .
C59 C 0.0081(3) 0.8129(2) 0.00799(11) 0.0486(7) Uani 1 1 d . . .
H59A H 0.0276 0.8607 -0.0171 0.073 Uiso 1 1 calc R . .
H59B H -0.0212 0.7513 -0.0085 0.073 Uiso 1 1 calc R . .
H59C H 0.0905 0.8016 0.0316 0.073 Uiso 1 1 calc R . .
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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
N1 P1 C1 108.17(11) . . ?
N1 P1 C21 101.71(11) . . ?
C1 P1 C21 111.76(12) . . ?
N1 P1 C11 106.43(11) . . ?
C1 P1 C11 120.78(12) . . ?
C21 P1 C11 106.24(12) . . ?
N3 B1 C41 104.14(19) . . ?
N3 B1 C31 111.26(19) . . ?
C41 B1 C31 112.7(2) . . ?
N3 B1 C1 108.33(19) . . ?
C41 B1 C1 111.9(2) . . ?
C31 B1 C1 108.4(2) . . ?
C2 C1 B1 116.4(2) . . ?
C2 C1 P1 121.04(18) . . ?
B1 C1 P1 107.59(16) . . ?
C2 C1 H1 103.0 . . ?
B1 C1 H1 103.0 . . ?
P1 C1 H1 103.0 . . ?
C3 C2 C1 115.5(2) . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 N1 P1 124.49(17) . . ?
N1 N2 N3 124.5(2) . . ?
N2 N3 C51 109.34(18) . . ?
N2 N3 B1 127.46(19) . . ?
C51 N3 B1 122.42(19) . . ?
C16 C11 C12 115.3(2) . . ?
C16 C11 P1 118.67(19) . . ?
C12 C11 P1 125.8(2) . . ?
F12 C12 C13 116.5(2) . . ?
F12 C12 C11 121.1(2) . . ?
C13 C12 C11 122.5(2) . . ?
F13 C13 C14 120.5(2) . . ?
F13 C13 C12 119.6(2) . . ?
C14 C13 C12 119.9(2) . . ?
F14 C14 C13 120.0(2) . . ?
F14 C14 C15 120.1(3) . . ?
C13 C14 C15 119.9(2) . . ?
F15 C15 C16 120.2(3) . . ?
F15 C15 C14 120.4(3) . . ?
C16 C15 C14 119.4(3) . . ?
F16 C16 C15 117.5(2) . . ?
F16 C16 C11 119.5(2) . . ?
C15 C16 C11 123.0(2) . . ?
C22 C21 C26 115.9(2) . . ?
C22 C21 P1 125.5(2) . . ?
C26 C21 P1 118.6(2) . . ?
F22 C22 C23 117.1(3) . . ?
F22 C22 C21 120.5(2) . . ?
C23 C22 C21 122.5(3) . . ?
F23 C23 C22 120.5(3) . . ?
F23 C23 C24 119.7(3) . . ?
C22 C23 C24 119.8(3) . . ?
F24 C24 C23 120.2(3) . . ?
F24 C24 C25 120.0(3) . . ?
C23 C24 C25 119.8(3) . . ?
F25 C25 C26 120.6(3) . . ?
F25 C25 C24 119.8(3) . . ?
C26 C25 C24 119.6(3) . . ?
F26 C26 C25 117.8(2) . . ?
F26 C26 C21 119.7(2) . . ?
C25 C26 C21 122.5(3) . . ?
C36 C31 C32 112.4(2) . . ?
C36 C31 B1 124.9(2) . . ?
C32 C31 B1 122.6(2) . . ?
F32 C32 C33 115.6(2) . . ?
F32 C32 C31 120.3(2) . . ?
C33 C32 C31 124.1(3) . . ?
F33 C33 C34 119.3(3) . . ?
F33 C33 C32 120.5(3) . . ?
C34 C33 C32 120.3(3) . . ?
F34 C34 C35 120.6(3) . . ?
F34 C34 C33 120.9(3) . . ?
C35 C34 C33 118.5(2) . . ?
F35 C35 C34 120.6(2) . . ?
F35 C35 C36 119.9(3) . . ?
C34 C35 C36 119.4(3) . . ?
F36 C36 C35 114.5(2) . . ?
F36 C36 C31 120.4(2) . . ?
C35 C36 C31 125.1(3) . . ?
C42 C41 C46 112.4(2) . . ?
C42 C41 B1 122.0(2) . . ?
C46 C41 B1 125.4(2) . . ?
F42 C42 C43 114.4(2) . . ?
F42 C42 C41 120.4(2) . . ?
C43 C42 C41 125.2(2) . . ?
F43 C43 C44 119.4(3) . . ?
F43 C43 C42 121.2(3) . . ?
C44 C43 C42 119.4(3) . . ?
F44 C44 C45 121.3(3) . . ?
F44 C44 C43 119.8(3) . . ?
C45 C44 C43 118.9(3) . . ?
F45 C45 C44 120.2(3) . . ?
F45 C45 C46 120.0(3) . . ?
C44 C45 C46 119.8(3) . . ?
F46 C46 C45 114.4(2) . . ?
F46 C46 C41 121.3(2) . . ?
C45 C46 C41 124.3(3) . . ?
C52 C51 C56 120.9(2) . . ?
C52 C51 N3 120.9(2) . . ?
C56 C51 N3 118.1(2) . . ?
C51 C52 C53 118.3(2) . . ?
C51 C52 C57 123.4(2) . . ?
C53 C52 C57 118.2(2) . . ?
C54 C53 C52 122.3(2) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C55 C54 C53 117.4(2) . . ?
C55 C54 C58 122.2(3) . . ?
C53 C54 C58 120.4(3) . . ?
C54 C55 C56 122.7(3) . . ?
C54 C55 H55 118.7 . . ?
C56 C55 H55 118.7 . . ?
C55 C56 C51 118.0(2) . . ?
C55 C56 C59 119.8(2) . . ?
C51 C56 C59 122.2(2) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
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
P1 N1 1.666(2) . ?
P1 C1 1.790(3) . ?
P1 C21 1.817(3) . ?
P1 C11 1.822(3) . ?
B1 N3 1.615(3) . ?
B1 C41 1.655(4) . ?
B1 C31 1.657(4) . ?
B1 C1 1.672(4) . ?
C1 C2 1.543(3) . ?
C1 H1 0.9900 . ?
C2 C3 1.522(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
N1 N2 1.304(3) . ?
N2 N3 1.306(3) . ?
N3 C51 1.466(3) . ?
C11 C16 1.390(4) . ?
C11 C12 1.391(4) . ?
C12 F12 1.340(3) . ?
C12 C13 1.376(4) . ?
C13 F13 1.337(3) . ?
C13 C14 1.365(4) . ?
C14 F14 1.335(3) . ?
C14 C15 1.374(4) . ?
C15 F15 1.330(3) . ?
C15 C16 1.371(4) . ?
C16 F16 1.341(3) . ?
C21 C22 1.390(4) . ?
C21 C26 1.392(4) . ?
C22 F22 1.338(3) . ?
C22 C23 1.368(4) . ?
C23 F23 1.336(3) . ?
C23 C24 1.374(5) . ?
C24 F24 1.333(3) . ?
C24 C25 1.375(4) . ?
C25 F25 1.338(3) . ?
C25 C26 1.369(4) . ?
C26 F26 1.340(3) . ?
C31 C36 1.389(4) . ?
C31 C32 1.394(4) . ?
C32 F32 1.352(3) . ?
C32 C33 1.382(4) . ?
C33 F33 1.345(3) . ?
C33 C34 1.371(4) . ?
C34 F34 1.336(3) . ?
C34 C35 1.368(4) . ?
C35 F35 1.344(3) . ?
C35 C36 1.384(4) . ?
C36 F36 1.359(3) . ?
C41 C42 1.389(4) . ?
C41 C46 1.395(4) . ?
C42 F42 1.348(3) . ?
C42 C43 1.373(4) . ?
C43 F43 1.340(3) . ?
C43 C44 1.370(4) . ?
C44 F44 1.340(3) . ?
C44 C45 1.370(4) . ?
C45 F45 1.348(3) . ?
C45 C46 1.377(4) . ?
C46 F46 1.359(3) . ?
C51 C52 1.391(3) . ?
C51 C56 1.401(3) . ?
C52 C53 1.392(4) . ?
C52 C57 1.508(4) . ?
C53 C54 1.391(4) . ?
C53 H53 0.9400 . ?
C54 C55 1.381(4) . ?
C54 C58 1.514(4) . ?
C55 C56 1.391(4) . ?
C55 H55 0.9400 . ?
C56 C59 1.506(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
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
N3 B1 C1 C2 173.9(2) . . . . ?
C41 B1 C1 C2 59.7(3) . . . . ?
C31 B1 C1 C2 -65.2(3) . . . . ?
N3 B1 C1 P1 -46.5(2) . . . . ?
C41 B1 C1 P1 -160.72(17) . . . . ?
C31 B1 C1 P1 74.4(2) . . . . ?
N1 P1 C1 C2 179.30(19) . . . . ?
C21 P1 C1 C2 -69.5(2) . . . . ?
C11 P1 C1 C2 56.5(2) . . . . ?
N1 P1 C1 B1 41.93(19) . . . . ?
C21 P1 C1 B1 153.10(16) . . . . ?
C11 P1 C1 B1 -80.88(19) . . . . ?
B1 C1 C2 C3 174.4(2) . . . . ?
P1 C1 C2 C3 40.6(3) . . . . ?
C1 P1 N1 N2 -15.3(2) . . . . ?
C21 P1 N1 N2 -133.1(2) . . . . ?
C11 P1 N1 N2 115.9(2) . . . . ?
P1 N1 N2 N3 -9.6(3) . . . . ?
N1 N2 N3 C51 173.5(2) . . . . ?
N1 N2 N3 B1 3.6(4) . . . . ?
C41 B1 N3 N2 147.2(2) . . . . ?
C31 B1 N3 N2 -91.1(3) . . . . ?
C1 B1 N3 N2 27.9(3) . . . . ?
C41 B1 N3 C51 -21.5(3) . . . . ?
C31 B1 N3 C51 100.1(2) . . . . ?
C1 B1 N3 C51 -140.8(2) . . . . ?
N1 P1 C11 C16 36.2(2) . . . . ?
C1 P1 C11 C16 159.8(2) . . . . ?
C21 P1 C11 C16 -71.7(2) . . . . ?
N1 P1 C11 C12 -137.7(2) . . . . ?
C1 P1 C11 C12 -14.0(3) . . . . ?
C21 P1 C11 C12 114.5(2) . . . . ?
C16 C11 C12 F12 177.5(2) . . . . ?
P1 C11 C12 F12 -8.5(4) . . . . ?
C16 C11 C12 C13 -3.7(4) . . . . ?
P1 C11 C12 C13 170.3(2) . . . . ?
F12 C12 C13 F13 2.7(4) . . . . ?
C11 C12 C13 F13 -176.2(2) . . . . ?
F12 C12 C13 C14 -179.8(2) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
F13 C13 C14 F14 -0.7(4) . . . . ?
C12 C13 C14 F14 -178.2(3) . . . . ?
F13 C13 C14 C15 178.7(3) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
F14 C14 C15 F15 -2.4(4) . . . . ?
C13 C14 C15 F15 178.1(3) . . . . ?
F14 C14 C15 C16 178.3(3) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
F15 C15 C16 F16 -2.0(4) . . . . ?
C14 C15 C16 F16 177.3(3) . . . . ?
F15 C15 C16 C11 179.2(3) . . . . ?
C14 C15 C16 C11 -1.5(5) . . . . ?
C12 C11 C16 F16 -175.0(2) . . . . ?
P1 C11 C16 F16 10.5(3) . . . . ?
C12 C11 C16 C15 3.8(4) . . . . ?
P1 C11 C16 C15 -170.6(2) . . . . ?
N1 P1 C21 C22 -124.0(2) . . . . ?
C1 P1 C21 C22 120.8(2) . . . . ?
C11 P1 C21 C22 -12.8(3) . . . . ?
N1 P1 C21 C26 54.6(2) . . . . ?
C1 P1 C21 C26 -60.6(2) . . . . ?
C11 P1 C21 C26 165.8(2) . . . . ?
C26 C21 C22 F22 178.6(2) . . . . ?
P1 C21 C22 F22 -2.7(4) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
P1 C21 C22 C23 178.4(2) . . . . ?
F22 C22 C23 F23 1.2(4) . . . . ?
C21 C22 C23 F23 -179.8(3) . . . . ?
F22 C22 C23 C24 -178.8(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
F23 C23 C24 F24 -0.3(4) . . . . ?
C22 C23 C24 F24 179.7(3) . . . . ?
F23 C23 C24 C25 179.9(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
F24 C24 C25 F25 1.5(4) . . . . ?
C23 C24 C25 F25 -178.7(3) . . . . ?
F24 C24 C25 C26 -179.7(2) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
F25 C25 C26 F26 -2.6(4) . . . . ?
C24 C25 C26 F26 178.5(2) . . . . ?
F25 C25 C26 C21 178.6(2) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C22 C21 C26 F26 -178.4(2) . . . . ?
P1 C21 C26 F26 2.8(3) . . . . ?
C22 C21 C26 C25 0.3(4) . . . . ?
P1 C21 C26 C25 -178.4(2) . . . . ?
N3 B1 C31 C36 29.9(3) . . . . ?
C41 B1 C31 C36 146.4(2) . . . . ?
C1 B1 C31 C36 -89.1(3) . . . . ?
N3 B1 C31 C32 -154.0(2) . . . . ?
C41 B1 C31 C32 -37.5(3) . . . . ?
C1 B1 C31 C32 86.9(3) . . . . ?
C36 C31 C32 F32 179.4(2) . . . . ?
B1 C31 C32 F32 2.8(4) . . . . ?
C36 C31 C32 C33 -2.5(4) . . . . ?
B1 C31 C32 C33 -179.0(3) . . . . ?
F32 C32 C33 F33 1.1(4) . . . . ?
C31 C32 C33 F33 -177.2(3) . . . . ?
F32 C32 C33 C34 -177.1(3) . . . . ?
C31 C32 C33 C34 4.6(5) . . . . ?
F33 C33 C34 F34 -1.0(4) . . . . ?
C32 C33 C34 F34 177.2(3) . . . . ?
F33 C33 C34 C35 178.4(3) . . . . ?
C32 C33 C34 C35 -3.4(4) . . . . ?
F34 C34 C35 F35 -1.4(4) . . . . ?
C33 C34 C35 F35 179.2(3) . . . . ?
F34 C34 C35 C36 179.8(2) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
F35 C35 C36 F36 0.8(3) . . . . ?
C34 C35 C36 F36 179.6(2) . . . . ?
F35 C35 C36 C31 -177.1(2) . . . . ?
C34 C35 C36 C31 1.7(4) . . . . ?
C32 C31 C36 F36 -178.4(2) . . . . ?
B1 C31 C36 F36 -2.0(4) . . . . ?
C32 C31 C36 C35 -0.7(4) . . . . ?
B1 C31 C36 C35 175.8(2) . . . . ?
N3 B1 C41 C42 84.3(3) . . . . ?
C31 B1 C41 C42 -36.4(3) . . . . ?
C1 B1 C41 C42 -158.9(2) . . . . ?
N3 B1 C41 C46 -90.6(3) . . . . ?
C31 B1 C41 C46 148.7(2) . . . . ?
C1 B1 C41 C46 26.2(3) . . . . ?
C46 C41 C42 F42 180.0(2) . . . . ?
B1 C41 C42 F42 4.4(4) . . . . ?
C46 C41 C42 C43 0.2(4) . . . . ?
B1 C41 C42 C43 -175.3(3) . . . . ?
F42 C42 C43 F43 0.8(4) . . . . ?
C41 C42 C43 F43 -179.4(3) . . . . ?
F42 C42 C43 C44 -179.9(3) . . . . ?
C41 C42 C43 C44 -0.2(5) . . . . ?
F43 C43 C44 F44 -1.1(5) . . . . ?
C42 C43 C44 F44 179.7(3) . . . . ?
F43 C43 C44 C45 179.1(3) . . . . ?
C42 C43 C44 C45 -0.1(5) . . . . ?
F44 C44 C45 F45 0.9(5) . . . . ?
C43 C44 C45 F45 -179.3(3) . . . . ?
F44 C44 C45 C46 -179.4(3) . . . . ?
C43 C44 C45 C46 0.3(5) . . . . ?
F45 C45 C46 F46 -0.6(4) . . . . ?
C44 C45 C46 F46 179.7(3) . . . . ?
F45 C45 C46 C41 179.3(3) . . . . ?
C44 C45 C46 C41 -0.3(5) . . . . ?
C42 C41 C46 F46 180.0(2) . . . . ?
B1 C41 C46 F46 -4.7(4) . . . . ?
C42 C41 C46 C45 0.0(4) . . . . ?
B1 C41 C46 C45 175.4(3) . . . . ?
N2 N3 C51 C52 105.3(3) . . . . ?
B1 N3 C51 C52 -84.2(3) . . . . ?
N2 N3 C51 C56 -73.1(3) . . . . ?
B1 N3 C51 C56 97.5(3) . . . . ?
C56 C51 C52 C53 -6.9(4) . . . . ?
N3 C51 C52 C53 174.8(2) . . . . ?
C56 C51 C52 C57 170.3(3) . . . . ?
N3 C51 C52 C57 -8.0(4) . . . . ?
C51 C52 C53 C54 1.5(4) . . . . ?
C57 C52 C53 C54 -175.9(3) . . . . ?
C52 C53 C54 C55 4.1(4) . . . . ?
C52 C53 C54 C58 -177.1(3) . . . . ?
C53 C54 C55 C56 -4.5(4) . . . . ?
C58 C54 C55 C56 176.6(3) . . . . ?
C54 C55 C56 C51 -0.6(4) . . . . ?
C54 C55 C56 C59 177.0(3) . . . . ?
C52 C51 C56 C55 6.5(4) . . . . ?
N3 C51 C56 C55 -175.2(2) . . . . ?
C52 C51 C56 C59 -171.0(3) . . . . ?
N3 C51 C56 C59 7.3(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181804
