#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:28:10 +0300 (Mon, 04 May 2020) $
#$Revision: 251437 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134702.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_4134702
loop_
_publ_author_name
'Winterfeld, Kim A.'
'Lavarda, Giulia'
'Yoshida, Kota'
'Bayerlein, Maximilian J.'
'Kise, Koki'
'Tanaka, Takayuki'
'Osuka, Atsuhiro'
'Guldi, Dirk M.'
'Torres, Tomás'
'Bottari, Giovanni'
_publ_section_title
;
 Synthesis and Optical Features of Axially and Peripherally Substituted
 Subporphyrins. A Paradigmatic Example of Charge Transfer versus Exciplex
 States.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7920
_journal_page_last               7929
_journal_paper_doi               10.1021/jacs.0c01646
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C49 H31 B N8'
_chemical_formula_sum            'C49 H31 B N8'
_chemical_formula_weight         742.63
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.992(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6906(2)
_cell_length_b                   12.2749(2)
_cell_length_c                   28.9110(6)
_cell_measurement_reflns_used    6910
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      70.4040
_cell_measurement_theta_min      3.8880
_cell_volume                     3788.70(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25745
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.991
_diffrn_reflns_theta_min         3.061
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5741
_reflns_number_total             7362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01646_si_003.cif
_cod_data_source_block           test
_cod_depositor_comments
'Adding full bibliography for 4134700--4134702.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134702
_shelx_shelxl_version_number     2014/7
_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   0.764
_shelx_estimated_absorpt_t_max   0.994
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
C1 C 0.48161(16) 0.30572(15) 0.64379(6) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.39825(13) 0.35458(12) 0.67184(5) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.25035(13) 0.49519(12) 0.68078(5) 0.0224(3) Uani 1 1 d . . . . .
N3 N 0.27737(14) 0.42158(12) 0.60567(5) 0.0233(3) Uani 1 1 d . . . . .
C33 C 0.68145(19) 0.28114(18) 0.57011(7) 0.0357(5) Uani 1 1 d . . . . .
H1 H 0.7133 0.3250 0.5951 0.043 Uiso 1 1 calc R U . . .
C34 C 0.15388(16) 0.30393(15) 0.66639(6) 0.0243(4) Uani 1 1 d . . . . .
C35 C 0.10827(17) 0.22418(15) 0.63857(6) 0.0270(4) Uani 1 1 d . . . . .
C36 C 0.16178(18) 0.19193(16) 0.59578(6) 0.0277(4) Uani 1 1 d . . . . .
C37 C -0.00038(19) 0.16013(18) 0.64935(7) 0.0349(5) Uani 1 1 d . . . . .
C38 C 0.09135(17) 0.32125(15) 0.71121(6) 0.0257(4) Uani 1 1 d . . . . .
C39 C -0.01384(17) 0.38688(16) 0.70893(7) 0.0283(4) Uani 1 1 d . . . . .
C40 C -0.06630(18) 0.42589(17) 0.66513(7) 0.0320(4) Uani 1 1 d . . . . .
C41 C -0.08210(18) 0.42108(17) 0.74762(7) 0.0321(4) Uani 1 1 d . . . . .
C42 C 0.15355(16) 0.27310(15) 0.75206(6) 0.0255(4) Uani 1 1 d . . . . .
C43 C 0.25361(18) 0.20065(15) 0.74702(7) 0.0290(4) Uani 1 1 d . . . . .
H2 H 0.2725 0.1780 0.7167 0.035 Uiso 1 1 calc R U . . .
C44 C 0.32520(19) 0.16119(16) 0.78420(7) 0.0313(4) Uani 1 1 d . . . . .
H3 H 0.3925 0.1129 0.7791 0.038 Uiso 1 1 calc R U . . .
C45 C 0.29979(17) 0.19166(15) 0.82981(6) 0.0275(4) Uani 1 1 d . . . . .
C46 C 0.19198(17) 0.25708(17) 0.83540(7) 0.0313(4) Uani 1 1 d . . . . .
H4 H 0.1667 0.2727 0.8657 0.038 Uiso 1 1 calc R U . . .
C47 C 0.12416(17) 0.29776(16) 0.79817(6) 0.0297(4) Uani 1 1 d . . . . .
H5 H 0.0550 0.3441 0.8032 0.036 Uiso 1 1 calc R U . . .
C48 C 0.4875(2) 0.0980(2) 0.85983(8) 0.0563(7) Uani 1 1 d . . . . .
H6 H 0.4632 0.0263 0.8474 0.084 Uiso 1 1 calc R U . . .
H7 H 0.5347 0.0889 0.8896 0.084 Uiso 1 1 calc R U . . .
H8 H 0.5398 0.1354 0.8380 0.084 Uiso 1 1 calc R U . . .
C49 C 0.3483(2) 0.1915(2) 0.91350(7) 0.0495(6) Uani 1 1 d . . . . .
H9 H 0.3293 0.2695 0.9149 0.074 Uiso 1 1 calc R U . . .
H10 H 0.4211 0.1751 0.9344 0.074 Uiso 1 1 calc R U . . .
H11 H 0.2759 0.1495 0.9230 0.074 Uiso 1 1 calc R U . . .
B1 B 0.27014(19) 0.39182(16) 0.65552(7) 0.0225(4) Uani 1 1 d . . . . .
N4 N 0.20108(16) 0.15787(14) 0.56235(6) 0.0341(4) Uani 1 1 d . . . . .
N6 N -0.11128(17) 0.45626(16) 0.63042(6) 0.0415(4) Uani 1 1 d . . . . .
N7 N -0.13882(17) 0.44871(16) 0.77836(6) 0.0417(4) Uani 1 1 d . . . . .
C2 C 0.58732(17) 0.27634(15) 0.67398(6) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.6585 0.2363 0.6654 0.033 Uiso 1 1 calc R U . . .
C3 C 0.56750(17) 0.31632(15) 0.71739(6) 0.0267(4) Uani 1 1 d . . . . .
H13 H 0.6226 0.3083 0.7440 0.032 Uiso 1 1 calc R U . . .
C4 C 0.44931(16) 0.37226(15) 0.71568(6) 0.0237(4) Uani 1 1 d . . . . .
C5 C 0.39212(16) 0.44744(14) 0.74508(6) 0.0229(4) Uani 1 1 d . . . . .
C6 C 0.29320(16) 0.51298(15) 0.72565(6) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.23668(17) 0.61306(15) 0.73893(6) 0.0253(4) Uani 1 1 d . . . . .
H14 H 0.2444 0.6453 0.7688 0.030 Uiso 1 1 calc R U . . .
C8 C 0.16937(17) 0.65471(15) 0.70120(6) 0.0267(4) Uani 1 1 d . . . . .
H15 H 0.1224 0.7204 0.7005 0.032 Uiso 1 1 calc R U . . .
C9 C 0.18232(16) 0.58181(14) 0.66309(6) 0.0234(4) Uani 1 1 d . . . . .
C10 C 0.15875(16) 0.58838(15) 0.61445(6) 0.0250(4) Uani 1 1 d . . . . .
C11 C 0.21735(16) 0.51100(15) 0.58618(6) 0.0248(4) Uani 1 1 d . . . . .
C12 C 0.25794(18) 0.51776(16) 0.53972(6) 0.0290(4) Uani 1 1 d . . . . .
H16 H 0.2286 0.5682 0.5167 0.035 Uiso 1 1 calc R U . . .
C13 C 0.34665(18) 0.43855(16) 0.53444(6) 0.0277(4) Uani 1 1 d . . . . .
H17 H 0.3896 0.4250 0.5071 0.033 Uiso 1 1 calc R U . . .
C14 C 0.36354(16) 0.37994(15) 0.57698(6) 0.0248(4) Uani 1 1 d . . . . .
C15 C 0.46238(17) 0.31294(15) 0.59525(6) 0.0255(4) Uani 1 1 d . . . . .
C16 C 0.44259(17) 0.46949(15) 0.79304(6) 0.0249(4) Uani 1 1 d . . . . .
C17 C 0.36202(18) 0.48729(15) 0.82873(6) 0.0280(4) Uani 1 1 d . . . . .
H18 H 0.2740 0.4840 0.8223 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4084(2) 0.50963(16) 0.87337(7) 0.0331(4) Uani 1 1 d . . . . .
H19 H 0.3522 0.5213 0.8973 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5371(2) 0.51504(16) 0.88328(7) 0.0330(4) Uani 1 1 d . . . . .
H20 H 0.5691 0.5302 0.9139 0.040 Uiso 1 1 calc R U . . .
C20 C 0.61806(18) 0.49803(16) 0.84807(7) 0.0315(4) Uani 1 1 d . . . . .
H21 H 0.7060 0.5012 0.8546 0.038 Uiso 1 1 calc R U . . .
N5 N -0.08814(19) 0.11113(18) 0.65641(7) 0.0506(5) Uani 1 1 d . . . . .
N8 N 0.37569(16) 0.16231(15) 0.86657(5) 0.0332(4) Uani 1 1 d . . . . .
C21 C 0.57194(17) 0.47659(15) 0.80352(6) 0.0274(4) Uani 1 1 d . . . . .
H22 H 0.6286 0.4665 0.7796 0.033 Uiso 1 1 calc R U . . .
C22 C 0.08961(17) 0.68023(16) 0.59226(6) 0.0277(4) Uani 1 1 d . . . . .
C23 C 0.00216(18) 0.65995(18) 0.55561(7) 0.0331(4) Uani 1 1 d . . . . .
H23 H -0.0129 0.5872 0.5456 0.040 Uiso 1 1 calc R U . . .
C24 C -0.06285(19) 0.7449(2) 0.53366(8) 0.0395(5) Uani 1 1 d . . . . .
H24 H -0.1209 0.7300 0.5085 0.047 Uiso 1 1 calc R U . . .
C25 C -0.0435(2) 0.85098(19) 0.54831(8) 0.0421(5) Uani 1 1 d . . . . .
H25 H -0.0890 0.9088 0.5335 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0427(2) 0.87275(17) 0.58474(8) 0.0392(5) Uani 1 1 d . . . . .
H26 H 0.0562 0.9457 0.5948 0.047 Uiso 1 1 calc R U . . .
C27 C 0.10934(18) 0.78807(16) 0.60649(7) 0.0318(4) Uani 1 1 d . . . . .
H27 H 0.1687 0.8036 0.6312 0.038 Uiso 1 1 calc R U . . .
C28 C 0.55138(18) 0.26527(16) 0.56331(6) 0.0283(4) Uani 1 1 d . . . . .
C29 C 0.5069(2) 0.20375(17) 0.52527(7) 0.0350(5) Uani 1 1 d . . . . .
H28 H 0.4193 0.1939 0.5196 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5897(3) 0.1571(2) 0.49583(8) 0.0497(6) Uani 1 1 d . . . . .
H29 H 0.5587 0.1152 0.4701 0.060 Uiso 1 1 calc R U . . .
C31 C 0.7179(3) 0.1712(2) 0.50377(8) 0.0537(7) Uani 1 1 d . . . . .
H30 H 0.7744 0.1380 0.4838 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7632(2) 0.2334(2) 0.54063(8) 0.0458(6) Uani 1 1 d . . . . .
H31 H 0.8510 0.2434 0.5458 0.055 Uiso 1 1 calc R U . . .
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'
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 C1 C15 119.64(16) . . ?
N1 C1 C2 105.35(15) . . ?
C15 C1 C2 133.56(17) . . ?
C4 N1 C1 112.06(14) . . ?
C4 N1 B1 123.84(15) . . ?
C1 N1 B1 123.94(15) . . ?
C6 N2 C9 111.96(15) . . ?
C6 N2 B1 123.55(15) . . ?
C9 N2 B1 124.42(15) . . ?
C14 N3 C11 111.28(15) . . ?
C14 N3 B1 124.30(15) . . ?
C11 N3 B1 122.94(15) . . ?
C32 C33 C28 120.5(2) . . ?
C32 C33 H1 119.8 . . ?
C28 C33 H1 119.8 . . ?
C35 C34 C38 117.10(16) . . ?
C35 C34 B1 127.05(17) . . ?
C38 C34 B1 115.78(15) . . ?
C34 C35 C36 124.41(17) . . ?
C34 C35 C37 122.45(18) . . ?
C36 C35 C37 113.13(16) . . ?
N4 C36 C35 174.5(2) . . ?
N5 C37 C35 177.5(2) . . ?
C39 C38 C42 127.85(18) . . ?
C39 C38 C34 116.00(16) . . ?
C42 C38 C34 116.00(16) . . ?
C38 C39 C41 125.51(17) . . ?
C38 C39 C40 120.96(18) . . ?
C41 C39 C40 113.52(17) . . ?
N6 C40 C39 178.2(2) . . ?
N7 C41 C39 178.9(2) . . ?
C43 C42 C47 116.11(17) . . ?
C43 C42 C38 119.52(17) . . ?
C47 C42 C38 124.31(17) . . ?
C44 C43 C42 122.53(18) . . ?
C44 C43 H2 118.7 . . ?
C42 C43 H2 118.7 . . ?
C43 C44 C45 120.73(18) . . ?
C43 C44 H3 119.6 . . ?
C45 C44 H3 119.6 . . ?
N8 C45 C44 121.81(18) . . ?
N8 C45 C46 121.22(17) . . ?
C44 C45 C46 116.95(17) . . ?
C47 C46 C45 121.28(18) . . ?
C47 C46 H4 119.4 . . ?
C45 C46 H4 119.4 . . ?
C46 C47 C42 122.01(18) . . ?
C46 C47 H5 119.0 . . ?
C42 C47 H5 119.0 . . ?
N8 C48 H6 109.5 . . ?
N8 C48 H7 109.5 . . ?
H6 C48 H7 109.5 . . ?
N8 C48 H8 109.5 . . ?
H6 C48 H8 109.5 . . ?
H7 C48 H8 109.5 . . ?
N8 C49 H9 109.5 . . ?
N8 C49 H10 109.5 . . ?
H9 C49 H10 109.5 . . ?
N8 C49 H11 109.5 . . ?
H9 C49 H11 109.5 . . ?
H10 C49 H11 109.5 . . ?
N2 B1 N3 106.36(15) . . ?
N2 B1 N1 104.92(14) . . ?
N3 B1 N1 106.65(15) . . ?
N2 B1 C34 109.24(15) . . ?
N3 B1 C34 114.33(14) . . ?
N1 B1 C34 114.63(15) . . ?
C3 C2 C1 108.13(16) . . ?
C3 C2 H12 125.9 . . ?
C1 C2 H12 125.9 . . ?
C2 C3 C4 108.45(16) . . ?
C2 C3 H13 125.8 . . ?
C4 C3 H13 125.8 . . ?
N1 C4 C5 119.66(15) . . ?
N1 C4 C3 105.26(15) . . ?
C5 C4 C3 134.26(16) . . ?
C4 C5 C6 117.89(16) . . ?
C4 C5 C16 122.13(15) . . ?
C6 C5 C16 119.49(16) . . ?
N2 C6 C5 119.28(16) . . ?
N2 C6 C7 105.43(15) . . ?
C5 C6 C7 134.12(16) . . ?
C8 C7 C6 108.50(16) . . ?
C8 C7 H14 125.7 . . ?
C6 C7 H14 125.7 . . ?
C7 C8 C9 108.12(16) . . ?
C7 C8 H15 125.9 . . ?
C9 C8 H15 125.9 . . ?
N2 C9 C10 118.50(16) . . ?
N2 C9 C8 105.54(15) . . ?
C10 C9 C8 135.11(17) . . ?
C9 C10 C11 118.17(16) . . ?
C9 C10 C22 122.23(17) . . ?
C11 C10 C22 119.12(16) . . ?
N3 C11 C10 120.51(16) . . ?
N3 C11 C12 105.78(16) . . ?
C10 C11 C12 131.61(17) . . ?
C13 C12 C11 107.91(16) . . ?
C13 C12 H16 126.0 . . ?
C11 C12 H16 126.0 . . ?
C12 C13 C14 108.56(16) . . ?
C12 C13 H17 125.7 . . ?
C14 C13 H17 125.7 . . ?
N3 C14 C15 120.12(16) . . ?
N3 C14 C13 105.94(16) . . ?
C15 C14 C13 132.13(17) . . ?
C1 C15 C14 118.28(16) . . ?
C1 C15 C28 122.05(16) . . ?
C14 C15 C28 119.16(16) . . ?
C17 C16 C21 118.03(16) . . ?
C17 C16 C5 120.69(16) . . ?
C21 C16 C5 121.25(16) . . ?
C18 C17 C16 120.99(18) . . ?
C18 C17 H18 119.5 . . ?
C16 C17 H18 119.5 . . ?
C17 C18 C19 120.21(19) . . ?
C17 C18 H19 119.9 . . ?
C19 C18 H19 119.9 . . ?
C20 C19 C18 119.32(18) . . ?
C20 C19 H20 120.3 . . ?
C18 C19 H20 120.3 . . ?
C21 C20 C19 120.52(18) . . ?
C21 C20 H21 119.7 . . ?
C19 C20 H21 119.7 . . ?
C45 N8 C49 121.89(17) . . ?
C45 N8 C48 120.21(17) . . ?
C49 N8 C48 117.89(17) . . ?
C20 C21 C16 120.91(18) . . ?
C20 C21 H22 119.5 . . ?
C16 C21 H22 119.5 . . ?
C23 C22 C27 118.41(18) . . ?
C23 C22 C10 119.54(18) . . ?
C27 C22 C10 122.04(17) . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.78(19) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.54(19) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 C33 118.57(18) . . ?
C29 C28 C15 120.06(17) . . ?
C33 C28 C15 121.36(17) . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H28 119.8 . . ?
C28 C29 H28 119.8 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H29 119.9 . . ?
C31 C30 H29 119.9 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H30 120.0 . . ?
C30 C31 H30 120.0 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H31 119.9 . . ?
C33 C32 H31 119.9 . . ?
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 N1 1.374(2) . ?
C1 C15 1.411(2) . ?
C1 C2 1.437(2) . ?
N1 C4 1.371(2) . ?
N1 B1 1.497(2) . ?
N2 C6 1.370(2) . ?
N2 C9 1.372(2) . ?
N2 B1 1.485(2) . ?
N3 C14 1.370(2) . ?
N3 C11 1.377(2) . ?
N3 B1 1.493(2) . ?
C33 C32 1.383(3) . ?
C33 C28 1.408(3) . ?
C33 H1 0.9500 . ?
C34 C35 1.342(3) . ?
C34 C38 1.504(3) . ?
C34 B1 1.688(3) . ?
C35 C36 1.445(3) . ?
C35 C37 1.450(3) . ?
C36 N4 1.152(3) . ?
C37 N5 1.142(3) . ?
C38 C39 1.382(3) . ?
C38 C42 1.451(3) . ?
C39 C41 1.430(3) . ?
C39 C40 1.440(3) . ?
C40 N6 1.152(3) . ?
C41 N7 1.153(3) . ?
C42 C43 1.405(3) . ?
C42 C47 1.418(3) . ?
C43 C44 1.375(3) . ?
C43 H2 0.9500 . ?
C44 C45 1.411(3) . ?
C44 H3 0.9500 . ?
C45 N8 1.352(2) . ?
C45 C46 1.421(3) . ?
C46 C47 1.361(3) . ?
C46 H4 0.9500 . ?
C47 H5 0.9500 . ?
C48 N8 1.454(3) . ?
C48 H6 0.9800 . ?
C48 H7 0.9800 . ?
C48 H8 0.9800 . ?
C49 N8 1.448(3) . ?
C49 H9 0.9800 . ?
C49 H10 0.9800 . ?
C49 H11 0.9800 . ?
C2 C3 1.374(3) . ?
C2 H12 0.9500 . ?
C3 C4 1.437(2) . ?
C3 H13 0.9500 . ?
C4 C5 1.415(2) . ?
C5 C6 1.421(2) . ?
C5 C16 1.486(2) . ?
C6 C7 1.430(2) . ?
C7 C8 1.374(3) . ?
C7 H14 0.9500 . ?
C8 C9 1.432(3) . ?
C8 H15 0.9500 . ?
C9 C10 1.418(2) . ?
C10 C11 1.420(3) . ?
C10 C22 1.476(3) . ?
C11 C12 1.435(3) . ?
C12 C13 1.372(3) . ?
C12 H16 0.9500 . ?
C13 C14 1.428(3) . ?
C13 H17 0.9500 . ?
C14 C15 1.419(3) . ?
C15 C28 1.481(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.403(2) . ?
C17 C18 1.386(3) . ?
C17 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H21 0.9500 . ?
C21 H22 0.9500 . ?
C22 C23 1.399(3) . ?
C22 C27 1.399(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.397(3) . ?
C29 C30 1.384(3) . ?
C29 H28 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H29 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H30 0.9500 . ?
C32 H31 0.9500 . ?
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
C15 C1 N1 C4 -159.50(17) . . . . ?
C2 C1 N1 C4 8.6(2) . . . . ?
C15 C1 N1 B1 16.2(3) . . . . ?
C2 C1 N1 B1 -175.76(16) . . . . ?
C38 C34 C35 C36 -175.91(17) . . . . ?
B1 C34 C35 C36 7.3(3) . . . . ?
C38 C34 C35 C37 3.1(3) . . . . ?
B1 C34 C35 C37 -173.69(17) . . . . ?
C35 C34 C38 C39 -84.8(2) . . . . ?
B1 C34 C38 C39 92.35(19) . . . . ?
C35 C34 C38 C42 99.18(19) . . . . ?
B1 C34 C38 C42 -83.66(19) . . . . ?
C42 C38 C39 C41 0.5(3) . . . . ?
C34 C38 C39 C41 -174.91(18) . . . . ?
C42 C38 C39 C40 -178.24(18) . . . . ?
C34 C38 C39 C40 6.3(3) . . . . ?
C39 C38 C42 C43 174.53(18) . . . . ?
C34 C38 C42 C43 -10.0(2) . . . . ?
C39 C38 C42 C47 -8.5(3) . . . . ?
C34 C38 C42 C47 166.97(17) . . . . ?
C47 C42 C43 C44 -4.4(3) . . . . ?
C38 C42 C43 C44 172.89(18) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C43 C44 C45 N8 -173.68(19) . . . . ?
C43 C44 C45 C46 4.9(3) . . . . ?
N8 C45 C46 C47 171.87(19) . . . . ?
C44 C45 C46 C47 -6.7(3) . . . . ?
C45 C46 C47 C42 3.0(3) . . . . ?
C43 C42 C47 C46 2.5(3) . . . . ?
C38 C42 C47 C46 -174.57(18) . . . . ?
C6 N2 B1 N3 -149.30(15) . . . . ?
C9 N2 B1 N3 34.1(2) . . . . ?
C6 N2 B1 N1 -36.5(2) . . . . ?
C9 N2 B1 N1 146.84(16) . . . . ?
C6 N2 B1 C34 86.84(19) . . . . ?
C9 N2 B1 C34 -89.80(19) . . . . ?
C14 N3 B1 N2 136.54(16) . . . . ?
C11 N3 B1 N2 -28.4(2) . . . . ?
C14 N3 B1 N1 25.0(2) . . . . ?
C11 N3 B1 N1 -139.98(16) . . . . ?
C14 N3 B1 C34 -102.83(19) . . . . ?
C11 N3 B1 C34 92.23(19) . . . . ?
C4 N1 B1 N2 33.0(2) . . . . ?
C1 N1 B1 N2 -142.19(16) . . . . ?
C4 N1 B1 N3 145.55(16) . . . . ?
C1 N1 B1 N3 -29.6(2) . . . . ?
C4 N1 B1 C34 -86.8(2) . . . . ?
C1 N1 B1 C34 98.0(2) . . . . ?
C35 C34 B1 N2 151.60(17) . . . . ?
C38 C34 B1 N2 -25.2(2) . . . . ?
C35 C34 B1 N3 32.6(3) . . . . ?
C38 C34 B1 N3 -144.25(16) . . . . ?
C35 C34 B1 N1 -91.0(2) . . . . ?
C38 C34 B1 N1 92.16(19) . . . . ?
N1 C1 C2 C3 -4.9(2) . . . . ?
C15 C1 C2 C3 160.8(2) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C1 N1 C4 C5 162.36(16) . . . . ?
B1 N1 C4 C5 -13.3(3) . . . . ?
C1 N1 C4 C3 -8.7(2) . . . . ?
B1 N1 C4 C3 175.62(16) . . . . ?
C2 C3 C4 N1 5.3(2) . . . . ?
C2 C3 C4 C5 -163.9(2) . . . . ?
N1 C4 C5 C6 -8.5(3) . . . . ?
C3 C4 C5 C6 159.5(2) . . . . ?
N1 C4 C5 C16 179.58(16) . . . . ?
C3 C4 C5 C16 -12.5(3) . . . . ?
C9 N2 C6 C5 -162.71(16) . . . . ?
B1 N2 C6 C5 20.3(3) . . . . ?
C9 N2 C6 C7 6.63(19) . . . . ?
B1 N2 C6 C7 -170.38(16) . . . . ?
C4 C5 C6 N2 5.2(2) . . . . ?
C16 C5 C6 N2 177.41(15) . . . . ?
C4 C5 C6 C7 -160.38(19) . . . . ?
C16 C5 C6 C7 11.8(3) . . . . ?
N2 C6 C7 C8 -3.8(2) . . . . ?
C5 C6 C7 C8 163.2(2) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C6 N2 C9 C10 164.27(15) . . . . ?
B1 N2 C9 C10 -18.7(3) . . . . ?
C6 N2 C9 C8 -6.8(2) . . . . ?
B1 N2 C9 C8 170.22(16) . . . . ?
C7 C8 C9 N2 4.1(2) . . . . ?
C7 C8 C9 C10 -164.71(19) . . . . ?
N2 C9 C10 C11 -6.2(2) . . . . ?
C8 C9 C10 C11 161.5(2) . . . . ?
N2 C9 C10 C22 -178.19(16) . . . . ?
C8 C9 C10 C22 -10.5(3) . . . . ?
C14 N3 C11 C10 -158.02(16) . . . . ?
B1 N3 C11 C10 8.7(3) . . . . ?
C14 N3 C11 C12 7.33(19) . . . . ?
B1 N3 C11 C12 174.02(16) . . . . ?
C9 C10 C11 N3 10.9(3) . . . . ?
C22 C10 C11 N3 -176.85(15) . . . . ?
C9 C10 C11 C12 -150.06(19) . . . . ?
C22 C10 C11 C12 22.1(3) . . . . ?
N3 C11 C12 C13 -4.5(2) . . . . ?
C10 C11 C12 C13 158.51(19) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C11 N3 C14 C15 159.34(16) . . . . ?
B1 N3 C14 C15 -7.1(3) . . . . ?
C11 N3 C14 C13 -7.1(2) . . . . ?
B1 N3 C14 C13 -173.60(16) . . . . ?
C12 C13 C14 N3 4.0(2) . . . . ?
C12 C13 C14 C15 -160.14(19) . . . . ?
N1 C1 C15 C14 6.1(3) . . . . ?
C2 C1 C15 C14 -158.0(2) . . . . ?
N1 C1 C15 C28 177.81(16) . . . . ?
C2 C1 C15 C28 13.8(3) . . . . ?
N3 C14 C15 C1 -10.5(3) . . . . ?
C13 C14 C15 C1 151.9(2) . . . . ?
N3 C14 C15 C28 177.56(16) . . . . ?
C13 C14 C15 C28 -20.1(3) . . . . ?
C4 C5 C16 C17 -142.48(18) . . . . ?
C6 C5 C16 C17 45.7(3) . . . . ?
C4 C5 C16 C21 39.6(3) . . . . ?
C6 C5 C16 C21 -132.19(19) . . . . ?
C21 C16 C17 C18 -1.0(3) . . . . ?
C5 C16 C17 C18 -178.95(17) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C44 C45 N8 C49 -178.6(2) . . . . ?
C46 C45 N8 C49 2.9(3) . . . . ?
C44 C45 N8 C48 0.3(3) . . . . ?
C46 C45 N8 C48 -178.2(2) . . . . ?
C19 C20 C21 C16 -1.2(3) . . . . ?
C17 C16 C21 C20 1.5(3) . . . . ?
C5 C16 C21 C20 179.43(17) . . . . ?
C9 C10 C22 C23 -139.03(19) . . . . ?
C11 C10 C22 C23 49.1(2) . . . . ?
C9 C10 C22 C27 41.5(3) . . . . ?
C11 C10 C22 C27 -130.4(2) . . . . ?
C27 C22 C23 C24 0.4(3) . . . . ?
C10 C22 C23 C24 -179.05(18) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C26 C27 C22 -0.6(3) . . . . ?
C23 C22 C27 C26 0.4(3) . . . . ?
C10 C22 C27 C26 179.87(18) . . . . ?
C32 C33 C28 C29 -2.3(3) . . . . ?
C32 C33 C28 C15 178.17(19) . . . . ?
C1 C15 C28 C29 134.0(2) . . . . ?
C14 C15 C28 C29 -54.4(3) . . . . ?
C1 C15 C28 C33 -46.5(3) . . . . ?
C14 C15 C28 C33 125.1(2) . . . . ?
C33 C28 C29 C30 1.8(3) . . . . ?
C15 C28 C29 C30 -178.7(2) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 -1.1(4) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C28 C33 C32 C31 1.1(3) . . . . ?
