#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/40/7204082.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_7204082
loop_
_publ_author_name
'Kiviniemi, Sari'
'Nissinen, Maija'
'Alaviuhkola, Terhi'
'Rissanen, Kari'
'Pursiainen, Jouni'
_publ_section_title
;
 The complexation of tetraphenylborate with organic N-heteroaromatic
 cations
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2364
_journal_paper_doi               10.1039/b100775k
_journal_year                    2001
_chemical_formula_sum            'C30 H30 B N3'
_chemical_formula_weight         443.38
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 91.065(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0490(5)
_cell_length_b                   9.9316(4)
_cell_length_c                   19.1286(6)
_cell_measurement_temperature    173.0(2)
_cell_volume                     2478.59(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'shelxs-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'nonius kappaccd'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7917
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9795
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0872
_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)+(0.0564P)²+3.4347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                3961
_reflns_number_total             4635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100775k.txt
_cod_data_source_block           comp2
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7204082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2357(2) 0.3782(3) 0.14719(14) 0.0353(7) Uani 1 1 d . . .
C1B C 0.7278(2) 0.6213(3) 0.35162(13) 0.0319(6) Uani 1 1 d . . .
C2 C 0.1358(3) 0.4273(3) 0.13849(16) 0.0444(8) Uani 1 1 d . . .
H2 H 0.0954 0.3945 0.1003 0.053 Uiso 1 1 calc R . .
C2B C 0.7782(3) 0.5692(3) 0.29370(15) 0.0441(8) Uani 1 1 d . . .
H2B H 0.8458 0.5989 0.2843 0.053 Uiso 1 1 calc R . .
C3 C 0.0924(4) 0.5220(4) 0.18284(19) 0.0680(12) Uani 1 1 d . . .
H3 H 0.0245 0.5529 0.1741 0.082 Uiso 1 1 calc R . .
C3B C 0.7316(3) 0.4744(3) 0.24908(15) 0.0555(10) Uani 1 1 d . . .
H3B H 0.7681 0.4410 0.2102 0.067 Uiso 1 1 calc R . .
C4 C 0.1469(5) 0.5702(4) 0.2384(2) 0.0873(18) Uani 1 1 d . . .
H4 H 0.1174 0.6338 0.2692 0.105 Uiso 1 1 calc R . .
C4B C 0.6339(3) 0.4292(3) 0.26079(17) 0.0572(10) Uani 1 1 d . . .
H4B H 0.6024 0.3655 0.2302 0.069 Uiso 1 1 calc R . .
C5 C 0.2446(5) 0.5260(4) 0.24940(17) 0.0814(17) Uani 1 1 d . . .
H5 H 0.2832 0.5601 0.2881 0.098 Uiso 1 1 calc R . .
C5B C 0.5831(3) 0.4775(3) 0.31731(17) 0.0492(9) Uani 1 1 d . . .
H5B H 0.5157 0.4469 0.3264 0.059 Uiso 1 1 calc R . .
C6 C 0.2902(3) 0.4309(3) 0.20470(15) 0.0534(10) Uani 1 1 d . . .
H6 H 0.3587 0.4023 0.2138 0.064 Uiso 1 1 calc R . .
C6B C 0.6293(2) 0.5712(3) 0.36157(15) 0.0376(7) Uani 1 1 d . . .
H6B H 0.5920 0.6026 0.4005 0.045 Uiso 1 1 calc R . .
C7 C 0.4020(4) 0.2500 0.0930(2) 0.0475(12) Uani 1 2 d S . .
C7B C 0.8978(3) 0.7500 0.4047(2) 0.0376(10) Uani 1 2 d S . .
C8 C 0.4584(3) 0.3696(6) 0.08630(17) 0.0722(14) Uani 1 1 d . . .
H8 H 0.4236 0.4536 0.0877 0.087 Uiso 1 1 calc R . .
C8B C 0.9547(3) 0.6309(4) 0.41101(17) 0.0519(9) Uani 1 1 d . . .
H8B H 0.9198 0.5470 0.4089 0.062 Uiso 1 1 calc R . .
C9 C 0.5637(4) 0.3680(10) 0.0777(2) 0.130(3) Uani 1 1 d . . .
H9 H 0.5995 0.4511 0.0747 0.156 Uiso 1 1 calc R . .
C9B C 1.0595(3) 0.6315(6) 0.42015(19) 0.0746(14) Uani 1 1 d . . .
H9B H 1.0951 0.5483 0.4239 0.090 Uiso 1 1 calc R . .
C10 C 0.6176(7) 0.2500 0.0732(4) 0.171(8) Uani 1 2 d S . .
H10 H 0.6897 0.2500 0.0673 0.205 Uiso 1 2 calc SR . .
C10B C 1.1138(4) 0.7500 0.4240(3) 0.085(3) Uani 1 2 d S . .
H10B H 1.1863 0.7500 0.4291 0.103 Uiso 1 2 calc SR . .
C13 C 0.2304(3) 0.2500 0.02142(19) 0.0281(8) Uani 1 2 d S . .
C13B C 0.7318(3) 0.7500 0.47722(19) 0.0280(8) Uani 1 2 d S . .
C14 C 0.2119(2) 0.3689(3) -0.01606(14) 0.0353(7) Uani 1 1 d . . .
H14 H 0.2258 0.4526 0.0062 0.042 Uiso 1 1 calc R . .
C14B C 0.7159(2) 0.6310(3) 0.51517(14) 0.0334(7) Uani 1 1 d . . .
H14B H 0.7275 0.5472 0.4927 0.040 Uiso 1 1 calc R . .
C15 C 0.1741(3) 0.3695(3) -0.08442(15) 0.0444(8) Uani 1 1 d . . .
H15 H 0.1621 0.4526 -0.1077 0.053 Uiso 1 1 calc R . .
C15B C 0.6840(2) 0.6304(3) 0.58375(15) 0.0407(7) Uani 1 1 d . . .
H15B H 0.6739 0.5472 0.6072 0.049 Uiso 1 1 calc R . .
C16 C 0.1539(4) 0.2500 -0.1186(2) 0.0469(12) Uani 1 2 d S . .
H16 H 0.1264 0.2500 -0.1650 0.056 Uiso 1 2 calc SR . .
C16B C 0.6669(4) 0.7500 0.6183(2) 0.0439(11) Uani 1 2 d S . .
H16B H 0.6436 0.7500 0.6651 0.053 Uiso 1 2 calc SR . .
C29 C 0.5392(4) 0.2500 -0.2027(2) 0.0489(12) Uani 1 2 d S . .
H29 H 0.5815 0.2500 -0.2425 0.059 Uiso 1 2 calc SR . .
C29B C 1.0473(4) 0.7500 0.7027(2) 0.0490(12) Uani 1 2 d S . .
H29B H 1.0904 0.7500 0.7433 0.059 Uiso 1 2 calc SR . .
N27 N 0.4085(4) 0.2500 -0.1361(3) 0.0762(15) Uani 1 2 d S . .
H27 H 0.3449 0.2500 -0.1216 0.091 Uiso 1 2 calc SR . .
N27B N 0.9158(3) 0.7500 0.6329(2) 0.0611(12) Uani 1 2 d S . .
H27B H 0.8519 0.7500 0.6173 0.073 Uiso 1 2 calc SR . .
C26 C 0.4917(4) 0.2500 -0.0962(3) 0.0736(19) Uani 1 2 d S . .
H26 H 0.4927 0.2500 -0.0465 0.088 Uiso 1 2 calc SR . .
C26B C 0.9975(4) 0.7500 0.5939(3) 0.0536(13) Uani 1 2 d S . .
H26B H 0.9972 0.7500 0.5443 0.064 Uiso 1 2 calc SR . .
C30 C 0.6805(4) 0.2500 -0.1108(3) 0.0405(10) Uani 1 2 d S . .
H30A H 0.721(3) 0.320(4) -0.1293(19) 0.061 Uiso 1 1 d . . .
H30B H 0.686(4) 0.2500 -0.057(3) 0.061 Uiso 1 2 d S . .
C30B C 1.1862(4) 0.7500 0.6114(3) 0.0407(10) Uani 1 2 d S . .
H30D H 1.220(3) 0.672(4) 0.6310(19) 0.061 Uiso 1 1 d . . .
H30E H 1.189(4) 0.7500 0.559(3) 0.061 Uiso 1 2 d S . .
C51 C 0.9019(4) 0.2500 0.0613(3) 0.0504(12) Uani 1 2 d S . .
C52 C 0.9319(6) 0.2500 -0.0108(3) 0.0727(19) Uani 1 2 d S . .
H52A H 1.008(6) 0.2500 -0.019(4) 0.109 Uiso 1 2 d S . .
H52B H 0.907(4) 0.312(5) -0.035(3) 0.109 Uiso 1 1 d . . .
C54 C 0.4034(4) 0.7500 0.4395(3) 0.0485(12) Uani 1 2 d S . .
C55 C 0.4346(5) 0.7500 0.5130(3) 0.074(2) Uani 1 2 d S . .
H55A H 0.505(7) 0.7500 0.513(4) 0.111 Uiso 1 2 d S . .
H55B H 0.400(4) 0.678(5) 0.540(3) 0.111 Uiso 1 1 d . . .
B1 B 0.2785(4) 0.2500 0.1014(2) 0.0305(10) Uani 1 2 d S . .
B1B B 0.7731(4) 0.7500 0.3968(2) 0.0287(10) Uani 1 2 d S . .
N25 N 0.5736(3) 0.2500 -0.13565(18) 0.0345(8) Uani 1 2 d S . .
N25B N 1.0800(3) 0.7500 0.63454(18) 0.0345(8) Uani 1 2 d S . .
C28 C 0.4390(3) 0.2500 -0.2045(2) 0.0422(11) Uani 1 2 d S . .
H28 H 0.3959 0.2500 -0.2450 0.051 Uiso 1 2 calc SR . .
C28B C 0.9463(4) 0.7500 0.7021(3) 0.0473(12) Uani 1 2 d S . .
H28B H 0.9032 0.7500 0.7416 0.057 Uiso 1 2 calc SR . .
N50 N 0.8791(4) 0.2500 0.1182(3) 0.0760(15) Uani 1 2 d S . .
N53 N 0.3804(4) 0.7500 0.3829(3) 0.0711(14) Uani 1 2 d S . .
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
C2 C1 C6 115.0(3) . . ?
C2 C1 B1 122.1(3) . . ?
C6 C1 B1 122.2(3) . . ?
C6B C1B C2B 115.1(3) . . ?
C6B C1B B1B 121.9(3) . . ?
C2B C1B B1B 122.2(3) . . ?
C3 C2 C1 123.5(3) . . ?
C1B C2B C3B 121.7(3) . . ?
C4 C3 C2 120.2(4) . . ?
C4B C3B C2B 120.9(3) . . ?
C3 C4 C5 118.9(4) . . ?
C5B C4B C3B 118.7(3) . . ?
C4 C5 C6 121.7(4) . . ?
C4B C5B C6B 120.4(3) . . ?
C1 C6 C5 120.7(4) . . ?
C5B C6B C1B 123.2(3) . . ?
C8 C7 C8 115.5(5) . 4_565 ?
C8 C7 B1 122.1(3) . . ?
C8 C7 B1 122.1(3) 4_565 . ?
C8B C7B C8B 115.2(4) . 4_575 ?
C8B C7B B1B 122.3(2) . . ?
C8B C7B B1B 122.3(2) 4_575 . ?
C9 C8 C7 121.5(6) . . ?
C9B C8B C7B 122.1(4) . . ?
C10 C9 C8 121.9(8) . . ?
C8B C9B C10B 121.4(5) . . ?
C9 C10 C9 117.6(8) 4_565 . ?
C9B C10B C9B 117.7(5) . 4_575 ?
C14 C13 C14 115.0(3) 4_565 . ?
C14 C13 B1 122.42(18) 4_565 . ?
C14 C13 B1 122.42(18) . . ?
C14B C13B C14B 114.6(3) 4_575 . ?
C14B C13B B1B 122.65(17) 4_575 . ?
C14B C13B B1B 122.66(17) . . ?
C15 C14 C13 122.7(3) . . ?
C15B C14B C13B 123.0(3) . . ?
C16 C15 C14 120.3(3) . . ?
C16B C15B C14B 120.3(3) . . ?
C15 C16 C15 118.8(4) . 4_565 ?
C15B C16B C15B 118.9(4) . 4_575 ?
C28 C29 N25 109.9(4) . . ?
C28B C29B N25B 108.6(4) . . ?
C26 N27 C28 107.5(4) . . ?
C26B N27B C28B 108.8(4) . . ?
N27 C26 N25 109.7(5) . . ?
N27B C26B N25B 109.2(5) . . ?
N50 C51 C52 179.5(6) . . ?
N53 C54 C55 179.3(6) . . ?
C7 B1 C13 105.7(3) . . ?
C7 B1 C1 113.6(2) . 4_565 ?
C13 B1 C1 111.5(2) . 4_565 ?
C7 B1 C1 113.6(2) . . ?
C13 B1 C1 111.5(2) . . ?
C1 B1 C1 101.1(3) 4_565 . ?
C7B B1B C13B 104.9(3) . . ?
C7B B1B C1B 113.4(2) . . ?
C13B B1B C1B 111.8(2) . . ?
C7B B1B C1B 113.4(2) . 4_575 ?
C13B B1B C1B 111.8(2) . 4_575 ?
C1B B1B C1B 101.8(3) . 4_575 ?
C26 N25 C29 106.5(4) . . ?
C26 N25 C30 126.2(4) . . ?
C29 N25 C30 127.2(4) . . ?
C26B N25B C29B 107.1(4) . . ?
C26B N25B C30B 126.2(4) . . ?
C29B N25B C30B 126.7(4) . . ?
C29 C28 N27 106.4(4) . . ?
C29B C28B N27B 106.2(4) . . ?
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
C1 C2 1.399(5) . ?
C1 C6 1.401(4) . ?
C1 B1 1.648(4) . ?
C1B C6B 1.395(4) . ?
C1B C2B 1.398(4) . ?
C1B B1B 1.646(4) . ?
C2 C3 1.394(5) . ?
C2B C3B 1.402(5) . ?
C3 C4 1.355(7) . ?
C3B C4B 1.374(5) . ?
C4 C5 1.361(7) . ?
C4B C5B 1.366(5) . ?
C5 C6 1.414(6) . ?
C5B C6B 1.388(4) . ?
C7 C8 1.404(5) . ?
C7 C8 1.404(5) 4_565 ?
C7 B1 1.622(7) . ?
C7B C8B 1.401(4) . ?
C7B C8B 1.401(4) 4_575 ?
C7B B1B 1.632(6) . ?
C8 C9 1.387(6) . ?
C8B C9B 1.374(5) . ?
C9 C10 1.370(8) . ?
C9B C10B 1.375(6) . ?
C10 C9 1.370(8) 4_565 ?
C10B C9B 1.375(6) 4_575 ?
C13 C14 1.400(3) 4_565 ?
C13 C14 1.400(3) . ?
C13 B1 1.643(6) . ?
C13B C14B 1.404(3) 4_575 ?
C13B C14B 1.404(3) . ?
C13B B1B 1.640(5) . ?
C14 C15 1.389(4) . ?
C14B C15B 1.383(4) . ?
C15 C16 1.378(4) . ?
C15B C16B 1.380(4) . ?
C16 C15 1.378(4) 4_565 ?
C16B C15B 1.380(4) 4_575 ?
C29 C28 1.306(7) . ?
C29 N25 1.350(6) . ?
C29B C28B 1.317(7) . ?
C29B N25B 1.380(6) . ?
N27 C26 1.314(7) . ?
N27 C28 1.375(7) . ?
N27B C26B 1.312(7) . ?
N27B C28B 1.375(7) . ?
C26 N25 1.319(6) . ?
C26B N25B 1.316(6) . ?
C30 N25 1.466(6) . ?
C30B N25B 1.462(6) . ?
C51 N50 1.134(7) . ?
C51 C52 1.441(8) . ?
C54 N53 1.119(6) . ?
C54 C55 1.456(8) . ?
B1 C1 1.648(4) 4_565 ?
B1B C1B 1.646(4) 4_575 ?
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
C6 C1 C2 C3 0.3(4) . . . . ?
B1 C1 C2 C3 170.5(3) . . . . ?
C6B C1B C2B C3B 0.5(4) . . . . ?
B1B C1B C2B C3B -169.7(3) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C1B C2B C3B C4B 0.1(5) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C2B C3B C4B C5B -0.6(5) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C3B C4B C5B C6B 0.4(5) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
B1 C1 C6 C5 -169.9(3) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4B C5B C6B C1B 0.2(5) . . . . ?
C2B C1B C6B C5B -0.7(4) . . . . ?
B1B C1B C6B C5B 169.6(3) . . . . ?
C8 C7 C8 C9 -3.5(6) 4_565 . . . ?
B1 C7 C8 C9 -178.7(4) . . . . ?
C8B C7B C8B C9B -2.2(6) 4_575 . . . ?
B1B C7B C8B C9B -177.7(3) . . . . ?
C7 C8 C9 C10 1.9(8) . . . . ?
C7B C8B C9B C10B 0.3(6) . . . . ?
C8 C9 C10 C9 0.0(12) . . . 4_565 ?
C8B C9B C10B C9B 1.7(8) . . . 4_575 ?
C14 C13 C14 C15 2.5(6) 4_565 . . . ?
B1 C13 C14 C15 178.1(3) . . . . ?
C14B C13B C14B C15B 1.9(6) 4_575 . . . ?
B1B C13B C14B C15B 178.0(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C13B C14B C15B C16B -0.4(5) . . . . ?
C14 C15 C16 C15 -1.5(7) . . . 4_565 ?
C14B C15B C16B C15B -1.3(7) . . . 4_575 ?
C28 N27 C26 N25 0.0 . . . . ?
C28B N27B C26B N25B 0.000(1) . . . . ?
C8 C7 B1 C13 87.4(3) . . . . ?
C8 C7 B1 C13 -87.4(3) 4_565 . . . ?
C8 C7 B1 C1 -150.0(3) . . . 4_565 ?
C8 C7 B1 C1 35.2(5) 4_565 . . 4_565 ?
C8 C7 B1 C1 -35.2(5) . . . . ?
C8 C7 B1 C1 150.0(3) 4_565 . . . ?
C14 C13 B1 C7 87.6(3) 4_565 . . . ?
C14 C13 B1 C7 -87.6(3) . . . . ?
C14 C13 B1 C1 -36.3(5) 4_565 . . 4_565 ?
C14 C13 B1 C1 148.5(3) . . . 4_565 ?
C14 C13 B1 C1 -148.5(3) 4_565 . . . ?
C14 C13 B1 C1 36.3(5) . . . . ?
C2 C1 B1 C7 154.4(3) . . . . ?
C6 C1 B1 C7 -36.1(4) . . . . ?
C2 C1 B1 C13 35.1(4) . . . . ?
C6 C1 B1 C13 -155.4(3) . . . . ?
C2 C1 B1 C1 -83.5(3) . . . 4_565 ?
C6 C1 B1 C1 86.0(4) . . . 4_565 ?
C8B C7B B1B C13B 87.6(3) . . . . ?
C8B C7B B1B C13B -87.6(3) 4_575 . . . ?
C8B C7B B1B C1B -34.7(5) . . . . ?
C8B C7B B1B C1B 150.2(3) 4_575 . . . ?
C8B C7B B1B C1B -150.2(3) . . . 4_575 ?
C8B C7B B1B C1B 34.7(5) 4_575 . . 4_575 ?
C14B C13B B1B C7B 87.9(3) 4_575 . . . ?
C14B C13B B1B C7B -87.9(3) . . . . ?
C14B C13B B1B C1B -148.8(3) 4_575 . . . ?
C14B C13B B1B C1B 35.4(5) . . . . ?
C14B C13B B1B C1B -35.4(5) 4_575 . . 4_575 ?
C14B C13B B1B C1B 148.8(3) . . . 4_575 ?
C6B C1B B1B C7B 153.5(3) . . . . ?
C2B C1B B1B C7B -36.9(4) . . . . ?
C6B C1B B1B C13B 35.2(4) . . . . ?
C2B C1B B1B C13B -155.2(3) . . . . ?
C6B C1B B1B C1B -84.3(3) . . . 4_575 ?
C2B C1B B1B C1B 85.3(4) . . . 4_575 ?
N27 C26 N25 C29 0.0 . . . . ?
N27 C26 N25 C30 180.0 . . . . ?
C28 C29 N25 C26 0.0 . . . . ?
C28 C29 N25 C30 180.0 . . . . ?
N27B C26B N25B C29B 0.000(1) . . . . ?
N27B C26B N25B C30B 180.000(1) . . . . ?
C28B C29B N25B C26B 0.000(1) . . . . ?
C28B C29B N25B C30B 180.000(1) . . . . ?
N25 C29 C28 N27 0.0 . . . . ?
C26 N27 C28 C29 0.0 . . . . ?
N25B C29B C28B N27B 0.000(1) . . . . ?
C26B N27B C28B C29B 0.000(1) . . . . ?
