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#$Date: 2023-09-02 00:57:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132090.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_7132090
loop_
_publ_author_name
'Chrysochos, Nicolas'
'Pätsch, Sebastian'
'Elvers, Benedict Josua'
'Krummenacher, Ivo'
'Muneshwar , Nandeshwar'
'Ganesan, Prabusankar'
'Braunschweig, Holger'
'Schulzke, Carola'
'Ravat, Prince'
'Jana, Anukul'
_publ_section_title
;
 Introducing an orthogonally polarized electron-rich alkene: synthesis of
 a zwitterionic boron-containing π-conjugated system
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03975G
_journal_year                    2023
_chemical_formula_moiety         'C37 H44 B N [+ C2.5 H6]'
_chemical_formula_sum            'C37 H44 B N'
_chemical_formula_weight         513.54
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-17 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.09(3)
_cell_angle_beta                 101.60(3)
_cell_angle_gamma                112.80(3)
_cell_formula_units_Z            2
_cell_length_a                   10.200(2)
_cell_length_b                   12.537(3)
_cell_length_c                   15.057(3)
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.47
_cell_volume                     1720.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53371
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.144
_diffrn_reflns_theta_min         2.096
_diffrn_source                   'selead tube'
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.082
_exptl_crystal_size_rad          0.1300
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.023(4)
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7578
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0648
_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)+(0.1091P)²+0.1387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3875
_reflns_number_total             7578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03975g2.cif
_cod_data_source_block           NC31D
_cod_original_cell_volume        1720.0(7)
_cod_database_code               7132090
_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.
;
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.995
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
B B 0.4399(3) 0.7427(2) 0.12920(17) 0.0553(6) Uani 1 1 d . . . . .
N1 N 0.30871(19) 0.51677(17) 0.50584(12) 0.0656(5) Uani 1 1 d . . . . .
C1 C 0.2361(2) 0.5495(2) 0.44588(15) 0.0633(6) Uani 1 1 d . . . . .
H1 H 0.145812 0.546138 0.452288 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2874(2) 0.59348(18) 0.36499(14) 0.0559(5) Uani 1 1 d . . . . .
C3 C 0.4224(2) 0.6028(2) 0.35231(15) 0.0636(6) Uani 1 1 d . . . . .
H3 H 0.480936 0.578263 0.394426 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4699(2) 0.6482(2) 0.27769(15) 0.0642(6) Uani 1 1 d . . . . .
H4 H 0.561047 0.654448 0.270707 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3852(2) 0.68526(18) 0.21209(14) 0.0558(5) Uani 1 1 d . . . . .
C6 C 0.2479(2) 0.6714(2) 0.22515(15) 0.0640(6) Uani 1 1 d . . . . .
H6 H 0.186246 0.691674 0.181662 0.077 Uiso 1 1 calc R U . . .
C7 C 0.2017(2) 0.6284(2) 0.30084(15) 0.0678(6) Uani 1 1 d . . . . .
H7 H 0.111273 0.622918 0.308688 0.081 Uiso 1 1 calc R U . . .
C8 C 0.2543(2) 0.4739(2) 0.58318(14) 0.0579(5) Uani 1 1 d . . . . .
C9 C 0.1668(2) 0.3556(2) 0.57746(15) 0.0647(6) Uani 1 1 d . . . . .
C10 C 0.1302(2) 0.3149(2) 0.65689(18) 0.0731(7) Uani 1 1 d . . . . .
H10 H 0.072010 0.236025 0.654743 0.088 Uiso 1 1 calc R U . . .
C11 C 0.1776(3) 0.3879(3) 0.73808(17) 0.0754(7) Uani 1 1 d . . . . .
H11 H 0.152823 0.358510 0.790624 0.090 Uiso 1 1 calc R U . . .
C12 C 0.2613(3) 0.5040(3) 0.74184(16) 0.0759(7) Uani 1 1 d . . . . .
H12 H 0.291062 0.553377 0.797113 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3032(2) 0.5505(2) 0.66541(15) 0.0661(6) Uani 1 1 d . . . . .
C14 C 0.1148(3) 0.2741(2) 0.48787(19) 0.0900(8) Uani 1 1 d D U . . .
H14 H 0.177626 0.315410 0.448437 0.108 Uiso 0.810(10) 1 calc R U P A 1
H14' H 0.103717 0.323200 0.440895 0.108 Uiso 0.190(10) 1 calc R U P A 2
C17 C 0.4047(3) 0.6789(2) 0.67091(19) 0.0909(8) Uani 1 1 d D U . . .
H17 H 0.394260 0.704087 0.610348 0.109 Uiso 0.55(4) 1 calc R U P B 1
H17' H 0.368664 0.698710 0.611456 0.109 Uiso 0.45(4) 1 calc R U P B 2
C20 C 0.6089(2) 0.80435(19) 0.13516(14) 0.0570(5) Uani 1 1 d . . . . .
C21 C 0.7066(2) 0.8881(2) 0.21058(16) 0.0650(6) Uani 1 1 d . . . . .
C22 C 0.8557(3) 0.9369(2) 0.2155(2) 0.0807(7) Uani 1 1 d . . . . .
H22 H 0.917897 0.992397 0.265678 0.097 Uiso 1 1 calc R U . . .
C23 C 0.9154(3) 0.9066(3) 0.1495(2) 0.0899(8) Uani 1 1 d . . . . .
C24 C 0.8214(3) 0.8274(3) 0.0757(2) 0.0807(8) Uani 1 1 d . . . . .
H24 H 0.859647 0.806425 0.029901 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6702(2) 0.7764(2) 0.06601(15) 0.0659(6) Uani 1 1 d . . . . .
C26 C 0.6545(3) 0.9332(2) 0.28544(17) 0.0844(8) Uani 1 1 d . . . . .
H26A H 0.659739 0.890259 0.335993 0.127 Uiso 1 1 calc R U . . .
H26B H 0.555028 0.923196 0.262286 0.127 Uiso 1 1 calc R U . . .
H26C H 0.715626 1.014643 0.305671 0.127 Uiso 1 1 calc R U . . .
C27 C 0.5781(3) 0.6900(3) -0.01868(18) 0.0940(9) Uani 1 1 d . . . . .
H27A H 0.639140 0.686947 -0.058809 0.141 Uiso 1 1 calc R U . . .
H27B H 0.504251 0.713848 -0.049561 0.141 Uiso 1 1 calc R U . . .
H27C H 0.532020 0.613965 -0.001714 0.141 Uiso 1 1 calc R U . . .
C28 C 1.0801(3) 0.9613(4) 0.1578(3) 0.1512(16) Uani 1 1 d . . . . .
H28A H 1.103086 0.921386 0.110923 0.227 Uiso 1 1 calc R U . . .
H28B H 1.130375 0.954502 0.216925 0.227 Uiso 1 1 calc R U . . .
H28C H 1.110666 1.042365 0.150703 0.227 Uiso 1 1 calc R U . . .
C29 C 0.3183(2) 0.73753(19) 0.04348(14) 0.0557(5) Uani 1 1 d . . . . .
C30 C 0.2187(2) 0.6310(2) -0.01013(15) 0.0628(6) Uani 1 1 d . . . . .
C31 C 0.1115(3) 0.6306(2) -0.08383(16) 0.0781(7) Uani 1 1 d . . . . .
H31 H 0.048295 0.559782 -0.120118 0.094 Uiso 1 1 calc R U . . .
C32 C 0.0952(3) 0.7308(3) -0.10524(17) 0.0780(7) Uani 1 1 d . . . . .
C33 C 0.1913(3) 0.8346(2) -0.05160(16) 0.0728(7) Uani 1 1 d . . . . .
H33 H 0.182101 0.903327 -0.064905 0.087 Uiso 1 1 calc R U . . .
C34 C 0.3021(2) 0.8403(2) 0.02204(14) 0.0588(6) Uani 1 1 d . . . . .
C35 C 0.2258(3) 0.5162(2) 0.00768(19) 0.0852(8) Uani 1 1 d . . . . .
H35A H 0.276219 0.495333 -0.032984 0.128 Uiso 1 1 calc R U . . .
H35B H 0.128217 0.456640 -0.002591 0.128 Uiso 1 1 calc R U . . .
H35C H 0.277493 0.523386 0.069995 0.128 Uiso 1 1 calc R U . . .
C36 C 0.3991(2) 0.9569(2) 0.08117(17) 0.0717(6) Uani 1 1 d . . . . .
H36A H 0.381572 1.018235 0.052494 0.107 Uiso 1 1 calc R U . . .
H36B H 0.500058 0.969934 0.088219 0.107 Uiso 1 1 calc R U . . .
H36C H 0.377217 0.956403 0.140282 0.107 Uiso 1 1 calc R U . . .
C37 C -0.0263(4) 0.7260(4) -0.1845(2) 0.1248(12) Uani 1 1 d . . . . .
H37A H -0.105665 0.729895 -0.161337 0.187 Uiso 1 1 calc R U . . .
H37B H -0.060730 0.654149 -0.225369 0.187 Uiso 1 1 calc R U . . .
H37C H 0.010666 0.790911 -0.216902 0.187 Uiso 1 1 calc R U . . .
C15 C -0.0379(5) 0.2548(7) 0.4400(4) 0.129(2) Uani 0.810(10) 1 d D U P A 1
H15A H -0.103006 0.221508 0.478681 0.194 Uiso 0.810(10) 1 calc R U P A 1
H15B H -0.068224 0.202351 0.383793 0.194 Uiso 0.810(10) 1 calc R U P A 1
H15C H -0.040279 0.328199 0.426850 0.194 Uiso 0.810(10) 1 calc R U P A 1
C16 C 0.1370(10) 0.1624(6) 0.4978(4) 0.156(3) Uani 0.810(10) 1 d D U P A 1
H16A H 0.238811 0.181151 0.523198 0.233 Uiso 0.810(10) 1 calc R U P A 1
H16B H 0.106034 0.115607 0.438779 0.233 Uiso 0.810(10) 1 calc R U P A 1
H16C H 0.080131 0.119518 0.537841 0.233 Uiso 0.810(10) 1 calc R U P A 1
C18 C 0.3661(18) 0.7512(12) 0.7382(7) 0.098(3) Uani 0.55(4) 1 d D U P B 1
H18A H 0.266302 0.741058 0.715992 0.147 Uiso 0.55(4) 1 calc R U P B 1
H18B H 0.429938 0.832365 0.743617 0.147 Uiso 0.55(4) 1 calc R U P B 1
H18C H 0.377757 0.725636 0.797061 0.147 Uiso 0.55(4) 1 calc R U P B 1
C19 C 0.5627(11) 0.6927(17) 0.7098(16) 0.121(5) Uani 0.55(4) 1 d D U P B 1
H19A H 0.570976 0.668795 0.769490 0.181 Uiso 0.55(4) 1 calc R U P B 1
H19B H 0.628816 0.773032 0.714478 0.181 Uiso 0.55(4) 1 calc R U P B 1
H19C H 0.587011 0.644727 0.669830 0.181 Uiso 0.55(4) 1 calc R U P B 1
C15' C -0.039(2) 0.182(2) 0.478(2) 0.151(9) Uani 0.190(10) 1 d D U P A 2
H15D H -0.100944 0.219137 0.490993 0.226 Uiso 0.190(10) 1 calc R U P A 2
H15E H -0.036685 0.127615 0.519892 0.226 Uiso 0.190(10) 1 calc R U P A 2
H15F H -0.076744 0.141339 0.416280 0.226 Uiso 0.190(10) 1 calc R U P A 2
C16' C 0.224(2) 0.236(3) 0.4680(18) 0.144(8) Uani 0.190(10) 1 d D U P A 2
H16D H 0.189987 0.192561 0.407494 0.215 Uiso 0.190(10) 1 calc R U P A 2
H16E H 0.242166 0.187473 0.511860 0.215 Uiso 0.190(10) 1 calc R U P A 2
H16F H 0.313721 0.303215 0.471601 0.215 Uiso 0.190(10) 1 calc R U P A 2
C18' C 0.411(3) 0.7748(19) 0.7383(13) 0.150(6) Uani 0.45(4) 1 d D U P B 2
H18D H 0.445225 0.762428 0.799487 0.225 Uiso 0.45(4) 1 calc R U P B 2
H18E H 0.315544 0.774443 0.731035 0.225 Uiso 0.45(4) 1 calc R U P B 2
H18F H 0.477784 0.848919 0.727384 0.225 Uiso 0.45(4) 1 calc R U P B 2
C19' C 0.5590(16) 0.692(2) 0.668(2) 0.122(5) Uani 0.45(4) 1 d D U P B 2
H19D H 0.595310 0.657133 0.717423 0.183 Uiso 0.45(4) 1 calc R U P B 2
H19E H 0.622359 0.773269 0.675272 0.183 Uiso 0.45(4) 1 calc R U P B 2
H19F H 0.556201 0.653126 0.610793 0.183 Uiso 0.45(4) 1 calc R U P B 2
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'
N N 0.0061 0.0033 '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
C5 B C20 119.96(18) . . ?
C5 B C29 116.68(18) . . ?
C20 B C29 123.33(19) . . ?
C1 N1 C8 120.67(19) . . ?
N1 C1 C2 122.5(2) . . ?
C7 C2 C3 118.69(19) . . ?
C7 C2 C1 119.72(19) . . ?
C3 C2 C1 121.57(19) . . ?
C4 C3 C2 120.33(19) . . ?
C3 C4 C5 121.91(19) . . ?
C6 C5 C4 116.46(19) . . ?
C6 C5 B 120.68(18) . . ?
C4 C5 B 122.84(18) . . ?
C7 C6 C5 121.60(19) . . ?
C2 C7 C6 121.0(2) . . ?
C9 C8 C13 121.8(2) . . ?
C9 C8 N1 119.4(2) . . ?
C13 C8 N1 118.5(2) . . ?
C10 C9 C8 117.7(2) . . ?
C10 C9 C14 121.3(2) . . ?
C8 C9 C14 121.0(2) . . ?
C11 C10 C9 121.6(2) . . ?
C12 C11 C10 119.8(2) . . ?
C11 C12 C13 121.7(2) . . ?
C12 C13 C8 117.5(2) . . ?
C12 C13 C17 121.8(2) . . ?
C8 C13 C17 120.7(2) . . ?
C16' C14 C9 113.1(9) . . ?
C15 C14 C9 111.3(3) . . ?
C15 C14 C16 113.9(4) . . ?
C9 C14 C16 113.0(3) . . ?
C16' C14 C15' 118.0(11) . . ?
C9 C14 C15' 111.0(9) . . ?
C18' C17 C19' 110.4(9) . . ?
C18' C17 C13 123.3(12) . . ?
C19' C17 C13 110.7(9) . . ?
C13 C17 C18 108.0(7) . . ?
C13 C17 C19 107.8(8) . . ?
C18 C17 C19 108.5(6) . . ?
C21 C20 C25 116.86(19) . . ?
C21 C20 B 121.76(19) . . ?
C25 C20 B 121.4(2) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 C26 117.4(2) . . ?
C20 C21 C26 122.3(2) . . ?
C23 C22 C21 122.7(3) . . ?
C24 C23 C22 117.4(2) . . ?
C24 C23 C28 121.5(3) . . ?
C22 C23 C28 121.2(3) . . ?
C23 C24 C25 122.7(3) . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 C27 117.6(2) . . ?
C20 C25 C27 122.3(2) . . ?
C30 C29 C34 118.09(19) . . ?
C30 C29 B 121.6(2) . . ?
C34 C29 B 120.25(19) . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 C35 118.3(2) . . ?
C29 C30 C35 122.2(2) . . ?
C32 C31 C30 122.7(2) . . ?
C33 C32 C31 117.6(2) . . ?
C33 C32 C37 121.4(3) . . ?
C31 C32 C37 121.0(3) . . ?
C32 C33 C34 122.1(2) . . ?
C33 C34 C29 120.0(2) . . ?
C33 C34 C36 119.2(2) . . ?
C29 C34 C36 120.75(19) . . ?
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
B C5 1.566(3) . ?
B C20 1.572(3) . ?
B C29 1.579(3) . ?
N1 C1 1.241(3) . ?
N1 C8 1.432(3) . ?
C1 C2 1.472(3) . ?
C2 C7 1.375(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.377(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.513(4) . ?
C10 C11 1.365(4) . ?
C11 C12 1.364(4) . ?
C12 C13 1.387(3) . ?
C13 C17 1.527(4) . ?
C14 C16' 1.448(12) . ?
C14 C15 1.497(5) . ?
C14 C16 1.514(5) . ?
C14 C15' 1.515(12) . ?
C17 C18' 1.502(11) . ?
C17 C19' 1.527(11) . ?
C17 C18 1.530(8) . ?
C17 C19 1.538(9) . ?
C20 C21 1.411(3) . ?
C20 C25 1.411(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.508(3) . ?
C22 C23 1.374(4) . ?
C23 C24 1.361(4) . ?
C23 C28 1.523(4) . ?
C24 C25 1.394(3) . ?
C25 C27 1.505(4) . ?
C29 C30 1.404(3) . ?
C29 C34 1.407(3) . ?
C30 C31 1.391(3) . ?
C30 C35 1.504(3) . ?
C31 C32 1.376(4) . ?
C32 C33 1.374(4) . ?
C32 C37 1.517(3) . ?
C33 C34 1.392(3) . ?
C34 C36 1.514(3) . ?
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
C8 N1 C1 C2 -179.59(19) . . . . ?
N1 C1 C2 C7 179.9(2) . . . . ?
N1 C1 C2 C3 -1.3(4) . . . . ?
C7 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C4 -177.6(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C3 C4 C5 B 177.0(2) . . . . ?
C20 B C5 C6 154.9(2) . . . . ?
C29 B C5 C6 -23.5(3) . . . . ?
C20 B C5 C4 -23.4(3) . . . . ?
C29 B C5 C4 158.2(2) . . . . ?
C4 C5 C6 C7 2.8(3) . . . . ?
B C5 C6 C7 -175.6(2) . . . . ?
C3 C2 C7 C6 0.3(3) . . . . ?
C1 C2 C7 C6 179.1(2) . . . . ?
C5 C6 C7 C2 -2.4(4) . . . . ?
C1 N1 C8 C9 88.5(3) . . . . ?
C1 N1 C8 C13 -97.9(3) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
N1 C8 C9 C10 172.69(19) . . . . ?
C13 C8 C9 C14 179.9(2) . . . . ?
N1 C8 C9 C14 -6.7(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C14 C9 C10 C11 179.6(2) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C12 C13 C8 1.0(3) . . . . ?
C11 C12 C13 C17 -176.1(2) . . . . ?
C9 C8 C13 C12 0.1(3) . . . . ?
N1 C8 C13 C12 -173.35(19) . . . . ?
C9 C8 C13 C17 177.3(2) . . . . ?
N1 C8 C13 C17 3.9(3) . . . . ?
C10 C9 C14 C16' -98.6(17) . . . . ?
C8 C9 C14 C16' 80.7(17) . . . . ?
C10 C9 C14 C15 82.8(4) . . . . ?
C8 C9 C14 C15 -97.9(4) . . . . ?
C10 C9 C14 C16 -46.9(5) . . . . ?
C8 C9 C14 C16 132.5(5) . . . . ?
C10 C9 C14 C15' 36.7(17) . . . . ?
C8 C9 C14 C15' -143.9(17) . . . . ?
C12 C13 C17 C18' -29.8(12) . . . . ?
C8 C13 C17 C18' 153.1(12) . . . . ?
C12 C13 C17 C19' 104.2(13) . . . . ?
C8 C13 C17 C19' -72.9(13) . . . . ?
C12 C13 C17 C18 -37.2(6) . . . . ?
C8 C13 C17 C18 145.7(5) . . . . ?
C12 C13 C17 C19 79.8(10) . . . . ?
C8 C13 C17 C19 -97.3(10) . . . . ?
C5 B C20 C21 -50.2(3) . . . . ?
C29 B C20 C21 128.1(2) . . . . ?
C5 B C20 C25 128.4(2) . . . . ?
C29 B C20 C25 -53.3(3) . . . . ?
C25 C20 C21 C22 -1.6(3) . . . . ?
B C20 C21 C22 177.1(2) . . . . ?
C25 C20 C21 C26 175.0(2) . . . . ?
B C20 C21 C26 -6.4(3) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C26 C21 C22 C23 -177.2(2) . . . . ?
C21 C22 C23 C24 1.7(4) . . . . ?
C21 C22 C23 C28 -179.4(3) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C28 C23 C24 C25 -179.6(3) . . . . ?
C23 C24 C25 C20 -1.4(4) . . . . ?
C23 C24 C25 C27 -179.9(3) . . . . ?
C21 C20 C25 C24 2.5(3) . . . . ?
B C20 C25 C24 -176.2(2) . . . . ?
C21 C20 C25 C27 -179.0(2) . . . . ?
B C20 C25 C27 2.3(3) . . . . ?
C5 B C29 C30 -65.7(3) . . . . ?
C20 B C29 C30 115.9(2) . . . . ?
C5 B C29 C34 110.7(2) . . . . ?
C20 B C29 C34 -67.7(3) . . . . ?
C34 C29 C30 C31 2.2(3) . . . . ?
B C29 C30 C31 178.7(2) . . . . ?
C34 C29 C30 C35 -179.5(2) . . . . ?
B C29 C30 C35 -3.0(3) . . . . ?
C29 C30 C31 C32 -2.2(4) . . . . ?
C35 C30 C31 C32 179.4(2) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C30 C31 C32 C37 -178.1(3) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C37 C32 C33 C34 179.2(2) . . . . ?
C32 C33 C34 C29 0.0(3) . . . . ?
C32 C33 C34 C36 -176.8(2) . . . . ?
C30 C29 C34 C33 -1.2(3) . . . . ?
B C29 C34 C33 -177.66(19) . . . . ?
C30 C29 C34 C36 175.66(19) . . . . ?
B C29 C34 C36 -0.8(3) . . . . ?
