#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/49/1504982.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_1504982
loop_
_publ_author_name
'Inokuma, Yasuhide'
'Osuka, Atsuhiro'
_publ_section_title
;
 3,3'- and 4,4'-biphenylene-bridged subporphyrin dimers.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              5561
_journal_page_last               5564
_journal_paper_doi               10.1021/ol8023924
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C68 H46 B2 N6 O2, C H2 Cl2'
_chemical_formula_sum            'C69 H48 B2 Cl2 N6 O2'
_chemical_formula_weight         1085.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.446(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.866(4)
_cell_length_b                   19.507(7)
_cell_length_c                   12.211(5)
_cell_measurement_reflns_used    16452
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     2749.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21260
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.9034
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0822
_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)+(0.1582P)²+2.1157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2784
_reflns_number_gt                3322
_reflns_number_total             4829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol8023924_si_003.cif
_cod_data_source_block           s-4-bpd
_cod_original_cell_volume        2748.9(17)
_cod_database_code               1504982
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1561(4) 0.0310(2) 0.5766(3) 0.0484(10) Uani 1 1 d .
C2 C 0.1636(4) -0.0422(2) 0.5732(4) 0.0542(11) Uani 1 1 d .
H1 H 0.1324 -0.0735 0.6180 0.065 Uiso 1 1 calc R
C3 C 0.2233(4) -0.0592(2) 0.4943(4) 0.0544(11) Uani 1 1 d .
H2 H 0.2413 -0.1045 0.4751 0.065 Uiso 1 1 calc R
C4 C 0.2545(4) 0.00255(19) 0.4454(3) 0.0484(10) Uani 1 1 d .
C5 C 0.3391(4) 0.0185(2) 0.3835(3) 0.0469(9) Uani 1 1 d .
C6 C 0.3805(4) 0.08644(19) 0.3874(3) 0.0455(9) Uani 1 1 d .
C7 C 0.4820(4) 0.11911(19) 0.3666(3) 0.0477(10) Uani 1 1 d .
H3 H 0.5350 0.0992 0.3282 0.057 Uiso 1 1 calc R
C8 C 0.4896(4) 0.18322(19) 0.4111(3) 0.0468(10) Uani 1 1 d .
H4 H 0.5491 0.2156 0.4100 0.056 Uiso 1 1 calc R
C9 C 0.3919(3) 0.19372(18) 0.4602(3) 0.0425(9) Uani 1 1 d .
C10 C 0.3616(4) 0.24363(18) 0.5325(3) 0.0438(9) Uani 1 1 d .
C11 C 0.2746(3) 0.22714(18) 0.5894(3) 0.0434(9) Uani 1 1 d .
C12 C 0.2550(4) 0.2499(2) 0.6957(3) 0.0475(10) Uani 1 1 d .
H5 H 0.2830 0.2912 0.7336 0.057 Uiso 1 1 calc R
C13 C 0.1894(4) 0.2017(2) 0.7323(3) 0.0483(10) Uani 1 1 d .
H6 H 0.1642 0.2034 0.8006 0.058 Uiso 1 1 calc R
C14 C 0.1647(3) 0.14769(19) 0.6501(3) 0.0453(9) Uani 1 1 d .
C15 C 0.1310(4) 0.0788(2) 0.6555(3) 0.0472(10) Uani 1 1 d .
N1 N 0.2046(3) 0.05400(16) 0.4926(3) 0.0460(8) Uani 1 1 d .
N2 N 0.3267(3) 0.13582(15) 0.4370(3) 0.0431(8) Uani 1 1 d .
N3 N 0.2113(3) 0.16860(15) 0.5636(3) 0.0439(8) Uani 1 1 d .
B1 B 0.2079(4) 0.1277(2) 0.4594(4) 0.0436(10) Uani 1 1 d .
O1 O 0.1137(3) 0.15062(14) 0.3711(2) 0.0518(7) Uani 1 1 d .
C16 C 0.0889(5) 0.1136(2) 0.2684(4) 0.0654(13) Uani 1 1 d .
H7 H 0.1588 0.1110 0.2389 0.098 Uiso 1 1 calc R
H8 H 0.0274 0.1371 0.2138 0.098 Uiso 1 1 calc R
H9 H 0.0632 0.0672 0.2816 0.098 Uiso 1 1 calc R
C17 C 0.3889(4) -0.03709(19) 0.3263(3) 0.0500(10) Uani 1 1 d .
C18 C 0.3163(5) -0.0847(3) 0.2624(5) 0.0747(15) Uani 1 1 d .
H10 H 0.2353 -0.0826 0.2576 0.090 Uiso 1 1 calc R
C19 C 0.3611(6) -0.1360(3) 0.2046(5) 0.0892(18) Uani 1 1 d .
H11 H 0.3110 -0.1694 0.1623 0.107 Uiso 1 1 calc R
C20 C 0.4767(5) -0.1379(3) 0.2092(5) 0.0747(15) Uani 1 1 d .
H12 H 0.5069 -0.1715 0.1674 0.090 Uiso 1 1 calc R
C21 C 0.5478(4) -0.0925(2) 0.2724(4) 0.0599(12) Uani 1 1 d .
H13 H 0.6286 -0.0949 0.2761 0.072 Uiso 1 1 calc R
C22 C 0.5065(4) -0.0426(2) 0.3323(4) 0.0519(10) Uani 1 1 d .
H14 H 0.5590 -0.0116 0.3780 0.062 Uiso 1 1 calc R
C23 C 0.4266(4) 0.30829(19) 0.5593(3) 0.0460(9) Uani 1 1 d .
C24 C 0.5472(4) 0.3089(2) 0.5917(3) 0.0514(10) Uani 1 1 d .
H15 H 0.5891 0.2670 0.5988 0.062 Uiso 1 1 calc R
C25 C 0.6058(4) 0.3703(2) 0.6134(4) 0.0578(11) Uani 1 1 d .
H16 H 0.6881 0.3708 0.6338 0.069 Uiso 1 1 calc R
C26 C 0.5453(5) 0.4308(2) 0.6055(4) 0.0603(12) Uani 1 1 d .
H17 H 0.5863 0.4729 0.6201 0.072 Uiso 1 1 calc R
C27 C 0.4267(4) 0.4315(2) 0.5771(4) 0.0585(12) Uani 1 1 d .
H18 H 0.3859 0.4736 0.5742 0.070 Uiso 1 1 calc R
C28 C 0.3659(4) 0.3699(2) 0.5524(3) 0.0516(10) Uani 1 1 d .
H19 H 0.2837 0.3701 0.5311 0.062 Uiso 1 1 calc R
C29 C 0.0928(4) 0.0559(2) 0.7571(4) 0.0490(10) Uani 1 1 d .
C30 C 0.0067(5) 0.0903(3) 0.7936(4) 0.0710(14) Uani 1 1 d .
H20 H -0.0297 0.1288 0.7524 0.085 Uiso 1 1 calc R
C31 C -0.0273(5) 0.0696(3) 0.8893(5) 0.0804(17) Uani 1 1 d .
H21 H -0.0852 0.0950 0.9138 0.096 Uiso 1 1 calc R
C32 C 0.0211(4) 0.0125(2) 0.9504(4) 0.0553(11) Uani 1 1 d .
C33 C 0.1136(4) -0.0174(3) 0.9194(4) 0.0601(12) Uani 1 1 d .
H23 H 0.1551 -0.0531 0.9645 0.072 Uiso 1 1 calc R
C34 C 0.1476(4) 0.0035(2) 0.8234(4) 0.0575(12) Uani 1 1 d .
H24 H 0.2106 -0.0190 0.8031 0.069 Uiso 1 1 calc R
C35 C 0.9385(6) 0.2642(6) -0.0393(5) 0.115(6) Uani 0.50 1 d PD
H25 H 0.9819 0.3073 -0.0179 0.138 Uiso 0.50 1 calc PR
H26 H 0.9957 0.2273 -0.0395 0.138 Uiso 0.50 1 calc PR
Cl1 Cl 0.8609(3) 0.24525(19) 0.0613(4) 0.1148(13) Uani 0.50 1 d PD
Cl2 Cl 0.8527(5) 0.2729(2) -0.1733(4) 0.1472(18) Uani 0.50 1 d PD
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_3
N1 C1 C15 119.0(3) .
N1 C1 C2 105.4(3) .
C15 C1 C2 134.3(3) .
C3 C2 C1 108.0(3) .
C3 C2 H1 126.0 .
C1 C2 H1 126.0 .
C2 C3 C4 108.5(4) .
C2 C3 H2 125.8 .
C4 C3 H2 125.8 .
N1 C4 C5 119.6(3) .
N1 C4 C3 105.3(3) .
C5 C4 C3 133.5(4) .
C6 C5 C4 118.1(3) .
C6 C5 C17 121.9(3) .
C4 C5 C17 119.7(3) .
N2 C6 C5 118.7(3) .
N2 C6 C7 105.2(3) .
C5 C6 C7 135.3(4) .
C8 C7 C6 108.5(3) .
C8 C7 H3 125.7 .
C6 C7 H3 125.7 .
C7 C8 C9 108.3(3) .
C7 C8 H4 125.9 .
C9 C8 H4 125.9 .
N2 C9 C10 119.0(3) .
N2 C9 C8 105.6(3) .
C10 C9 C8 134.8(4) .
C11 C10 C9 118.2(3) .
C11 C10 C23 119.4(3) .
C9 C10 C23 122.0(3) .
N3 C11 C10 120.4(3) .
N3 C11 C12 105.7(3) .
C10 C11 C12 131.6(4) .
C13 C12 C11 107.9(3) .
C13 C12 H5 126.0 .
C11 C12 H5 126.0 .
C12 C13 C14 108.4(3) .
C12 C13 H6 125.8 .
C14 C13 H6 125.8 .
N3 C14 C15 119.5(3) .
N3 C14 C13 105.5(3) .
C15 C14 C13 132.9(3) .
C14 C15 C1 119.2(3) .
C14 C15 C29 118.2(3) .
C1 C15 C29 121.4(3) .
C4 N1 C1 112.2(3) .
C4 N1 B1 123.5(3) .
C1 N1 B1 124.2(3) .
C9 N2 C6 111.9(3) .
C9 N2 B1 124.1(3) .
C6 N2 B1 123.9(3) .
C11 N3 C14 111.9(3) .
C11 N3 B1 123.2(3) .
C14 N3 B1 124.3(3) .
O1 B1 N3 109.6(3) .
O1 B1 N1 116.0(3) .
N3 B1 N1 106.2(3) .
O1 B1 N2 115.4(3) .
N3 B1 N2 104.9(3) .
N1 B1 N2 103.6(3) .
C16 O1 B1 118.2(3) .
O1 C16 H7 109.5 .
O1 C16 H8 109.5 .
H7 C16 H8 109.5 .
O1 C16 H9 109.5 .
H7 C16 H9 109.5 .
H8 C16 H9 109.5 .
C18 C17 C22 117.8(4) .
C18 C17 C5 119.5(4) .
C22 C17 C5 122.6(4) .
C17 C18 C19 120.4(5) .
C17 C18 H10 119.8 .
C19 C18 H10 119.8 .
C20 C19 C18 119.7(5) .
C20 C19 H11 120.1 .
C18 C19 H11 120.1 .
C21 C20 C19 120.1(4) .
C21 C20 H12 120.0 .
C19 C20 H12 120.0 .
C20 C21 C22 121.4(5) .
C20 C21 H13 119.3 .
C22 C21 H13 119.3 .
C21 C22 C17 120.4(4) .
C21 C22 H14 119.8 .
C17 C22 H14 119.8 .
C24 C23 C28 119.4(4) .
C24 C23 C10 121.4(4) .
C28 C23 C10 119.2(4) .
C25 C24 C23 120.1(4) .
C25 C24 H15 120.0 .
C23 C24 H15 120.0 .
C26 C25 C24 120.0(5) .
C26 C25 H16 120.0 .
C24 C25 H16 120.0 .
C27 C26 C25 121.0(4) .
C27 C26 H17 119.5 .
C25 C26 H17 119.5 .
C26 C27 C28 119.7(4) .
C26 C27 H18 120.1 .
C28 C27 H18 120.1 .
C23 C28 C27 119.6(4) .
C23 C28 H19 120.2 .
C27 C28 H19 120.2 .
C34 C29 C30 117.1(4) .
C34 C29 C15 121.6(4) .
C30 C29 C15 121.1(4) .
C29 C30 C31 121.0(4) .
C29 C30 H20 119.5 .
C31 C30 H20 119.5 .
C30 C31 C32 121.5(4) .
C30 C31 H21 119.2 .
C32 C31 H21 119.2 .
C33 C32 C31 116.8(4) .
C33 C32 C32 121.7(5) 3_557
C31 C32 C32 121.5(5) 3_557
C32 C33 C34 121.1(4) .
C32 C33 H23 119.5 .
C34 C33 H23 119.5 .
C29 C34 C33 121.9(4) .
C29 C34 H24 119.1 .
C33 C34 H24 119.1 .
Cl2 C35 Cl1 113.5(4) .
Cl2 C35 H25 108.9 .
Cl1 C35 H25 108.9 .
Cl2 C35 H26 108.9 .
Cl1 C35 H26 108.9 .
H25 C35 H26 107.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.363(5) .
C1 C15 1.421(5) .
C1 C2 1.433(6) .
C2 C3 1.363(6) .
C2 H1 0.9500 .
C3 C4 1.431(5) .
C3 H2 0.9500 .
C4 N1 1.360(5) .
C4 C5 1.425(5) .
C5 C6 1.409(5) .
C5 C17 1.485(5) .
C6 N2 1.372(5) .
C6 C7 1.437(5) .
C7 C8 1.358(5) .
C7 H3 0.9500 .
C8 C9 1.437(5) .
C8 H4 0.9500 .
C9 N2 1.361(5) .
C9 C10 1.416(5) .
C10 C11 1.409(5) .
C10 C23 1.475(5) .
C11 N3 1.363(5) .
C11 C12 1.442(5) .
C12 C13 1.361(5) .
C12 H5 0.9500 .
C13 C14 1.438(6) .
C13 H6 0.9500 .
C14 N3 1.363(4) .
C14 C15 1.407(5) .
C15 C29 1.486(5) .
N1 B1 1.496(5) .
N2 B1 1.506(5) .
N3 B1 1.495(5) .
B1 O1 1.433(6) .
O1 C16 1.417(5) .
C16 H7 0.9800 .
C16 H8 0.9800 .
C16 H9 0.9800 .
C17 C18 1.379(6) .
C17 C22 1.385(6) .
C18 C19 1.400(7) .
C18 H10 0.9500 .
C19 C20 1.360(8) .
C19 H11 0.9500 .
C20 C21 1.337(7) .
C20 H12 0.9500 .
C21 C22 1.375(6) .
C21 H13 0.9500 .
C22 H14 0.9500 .
C23 C24 1.392(6) .
C23 C28 1.394(6) .
C24 C25 1.379(6) .
C24 H15 0.9500 .
C25 C26 1.373(7) .
C25 H16 0.9500 .
C26 C27 1.369(7) .
C26 H17 0.9500 .
C27 C28 1.397(6) .
C27 H18 0.9500 .
C28 H19 0.9500 .
C29 C34 1.370(6) .
C29 C30 1.380(6) .
C30 C31 1.382(6) .
C30 H20 0.9500 .
C31 C32 1.389(7) .
C31 H21 0.9500 .
C32 C33 1.372(6) .
C32 C32 1.495(8) 3_557
C33 C34 1.387(6) .
C33 H23 0.9500 .
C34 H24 0.9500 .
C35 Cl2 1.723(5) .
C35 Cl1 1.737(5) .
C35 H25 0.9900 .
C35 H26 0.9900 .
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_4
N1 C1 C2 C3 4.6(5) . .
C15 C1 C2 C3 -162.2(5) . .
C1 C2 C3 C4 -0.4(5) . .
C2 C3 C4 N1 -4.0(5) . .
C2 C3 C4 C5 160.8(5) . .
N1 C4 C5 C6 9.2(6) . .
C3 C4 C5 C6 -153.9(5) . .
N1 C4 C5 C17 -176.6(4) . .
C3 C4 C5 C17 20.3(8) . .
C4 C5 C6 N2 -9.0(6) . .
C17 C5 C6 N2 176.9(4) . .
C4 C5 C6 C7 159.1(5) . .
C17 C5 C6 C7 -15.0(7) . .
N2 C6 C7 C8 4.5(5) . .
C5 C6 C7 C8 -164.6(5) . .
C6 C7 C8 C9 -0.9(5) . .
C7 C8 C9 N2 -3.2(5) . .
C7 C8 C9 C10 167.9(4) . .
N2 C9 C10 C11 8.4(6) . .
C8 C9 C10 C11 -161.8(4) . .
N2 C9 C10 C23 -178.6(4) . .
C8 C9 C10 C23 11.2(7) . .
C9 C10 C11 N3 -8.6(6) . .
C23 C10 C11 N3 178.2(4) . .
C9 C10 C11 C12 151.2(4) . .
C23 C10 C11 C12 -22.0(7) . .
N3 C11 C12 C13 4.7(5) . .
C10 C11 C12 C13 -157.3(4) . .
C11 C12 C13 C14 -0.6(5) . .
C12 C13 C14 N3 -3.8(5) . .
C12 C13 C14 C15 159.2(5) . .
N3 C14 C15 C1 5.8(6) . .
C13 C14 C15 C1 -155.3(4) . .
N3 C14 C15 C29 173.3(4) . .
C13 C14 C15 C29 12.2(7) . .
N1 C1 C15 C14 -4.7(6) . .
C2 C1 C15 C14 160.6(5) . .
N1 C1 C15 C29 -171.9(4) . .
C2 C1 C15 C29 -6.5(8) . .
C5 C4 N1 C1 -160.2(4) . .
C3 C4 N1 C1 7.2(5) . .
C5 C4 N1 B1 17.1(6) . .
C3 C4 N1 B1 -175.5(4) . .
C15 C1 N1 C4 161.8(4) . .
C2 C1 N1 C4 -7.4(5) . .
C15 C1 N1 B1 -15.5(6) . .
C2 C1 N1 B1 175.3(4) . .
C10 C9 N2 C6 -166.5(3) . .
C8 C9 N2 C6 6.3(4) . .
C10 C9 N2 B1 15.4(6) . .
C8 C9 N2 B1 -171.8(3) . .
C5 C6 N2 C9 164.5(4) . .
C7 C6 N2 C9 -6.8(4) . .
C5 C6 N2 B1 -17.4(6) . .
C7 C6 N2 B1 171.3(3) . .
C10 C11 N3 C14 157.1(4) . .
C12 C11 N3 C14 -7.4(4) . .
C10 C11 N3 B1 -15.0(6) . .
C12 C11 N3 B1 -179.5(4) . .
C15 C14 N3 C11 -158.7(4) . .
C13 C14 N3 C11 7.0(4) . .
C15 C14 N3 B1 13.3(6) . .
C13 C14 N3 B1 179.0(4) . .
C11 N3 B1 O1 -91.4(4) . .
C14 N3 B1 O1 97.5(4) . .
C11 N3 B1 N1 142.5(4) . .
C14 N3 B1 N1 -28.6(5) . .
C11 N3 B1 N2 33.1(5) . .
C14 N3 B1 N2 -138.0(4) . .
C4 N1 B1 O1 90.7(5) . .
C1 N1 B1 O1 -92.3(5) . .
C4 N1 B1 N3 -147.2(4) . .
C1 N1 B1 N3 29.8(5) . .
C4 N1 B1 N2 -36.9(5) . .
C1 N1 B1 N2 140.1(4) . .
C9 N2 B1 O1 87.2(4) . .
C6 N2 B1 O1 -90.7(4) . .
C9 N2 B1 N3 -33.6(5) . .
C6 N2 B1 N3 148.5(3) . .
C9 N2 B1 N1 -144.8(4) . .
C6 N2 B1 N1 37.3(5) . .
N3 B1 O1 C16 -173.9(3) . .
N1 B1 O1 C16 -53.6(5) . .
N2 B1 O1 C16 67.9(4) . .
C6 C5 C17 C18 -139.1(5) . .
C4 C5 C17 C18 46.9(6) . .
C6 C5 C17 C22 39.3(6) . .
C4 C5 C17 C22 -134.7(4) . .
C22 C17 C18 C19 -0.9(8) . .
C5 C17 C18 C19 177.7(5) . .
C17 C18 C19 C20 -1.7(9) . .
C18 C19 C20 C21 2.7(9) . .
C19 C20 C21 C22 -1.2(8) . .
C20 C21 C22 C17 -1.5(7) . .
C18 C17 C22 C21 2.4(6) . .
C5 C17 C22 C21 -176.1(4) . .
C11 C10 C23 C24 125.1(4) . .
C9 C10 C23 C24 -47.8(6) . .
C11 C10 C23 C28 -54.6(5) . .
C9 C10 C23 C28 132.5(4) . .
C28 C23 C24 C25 -2.0(6) . .
C10 C23 C24 C25 178.3(4) . .
C23 C24 C25 C26 1.4(6) . .
C24 C25 C26 C27 0.5(7) . .
C25 C26 C27 C28 -1.9(7) . .
C24 C23 C28 C27 0.6(6) . .
C10 C23 C28 C27 -179.7(4) . .
C26 C27 C28 C23 1.3(6) . .
C14 C15 C29 C34 -121.4(5) . .
C1 C15 C29 C34 45.9(6) . .
C14 C15 C29 C30 53.1(6) . .
C1 C15 C29 C30 -139.6(5) . .
C34 C29 C30 C31 -4.1(8) . .
C15 C29 C30 C31 -178.8(5) . .
C29 C30 C31 C32 -1.8(10) . .
C30 C31 C32 C33 7.6(9) . .
C30 C31 C32 C32 -176.0(6) . 3_557
C31 C32 C33 C34 -7.5(8) . .
C32 C32 C33 C34 176.1(5) 3_557 .
C30 C29 C34 C33 4.2(7) . .
C15 C29 C34 C33 178.9(4) . .
C32 C33 C34 C29 1.7(8) . .
