#------------------------------------------------------------------------------
#$Date: 2021-11-30 01:21:24 +0200 (Tue, 30 Nov 2021) $
#$Revision: 270919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565432.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_1565432
loop_
_publ_author_name
'Tasior, Mariusz'
'Kowalczyk, Paweł'
'Przybył, Marta'
'Czichy, Małgorzata'
'Janasik, Patryk'
'Bousquet, Manon H. E.'
'Łapkowski, Mieczysław'
'Rammo, Matt'
'Rebane, Aleksander'
'Jacquemin, Denis'
'Gryko, Daniel T.'
_publ_section_title
;
 Going beyond the borders: pyrrolo[3,2-b]pyrroles with deep red emission
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05007A
_journal_year                    2021
_chemical_formula_moiety         'C68 H70 B2 N4'
_chemical_formula_sum            'C68 H70 B2 N4'
_chemical_formula_weight         964.90
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-08-26 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.002(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0079(13)
_cell_length_b                   12.8244(9)
_cell_length_c                   13.7166(11)
_cell_measurement_reflns_used    1801
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.07
_cell_measurement_theta_min      2.76
_cell_volume                     2815.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.1893
_diffrn_reflns_Laue_measured_fraction_full 0.834
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50300
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.066
_diffrn_reflns_theta_min         2.760
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00006(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.2420
_refine_ls_R_factor_gt           0.0838
_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)+5.8737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1801
_reflns_number_total             4258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05007a2.cif
_cod_data_source_block           PK51_B_0mb
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565432
_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   0.862
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2014-3
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
N1 N 0.4071(3) 1.0158(3) 0.4355(3) 0.0395(12) Uani 1 1 d . . . . .
N2 N 0.5192(3) 1.1622(3) 0.2497(3) 0.0400(12) Uani 1 1 d . . . . .
C22 C 0.1092(6) 0.2970(6) 0.7271(7) 0.166(4) Uani 1 1 d . . . . .
H22A H 0.1231 0.3252 0.7899 0.248 Uiso 1 1 calc R U . . .
H22B H 0.1401 0.2339 0.7165 0.248 Uiso 1 1 calc R U . . .
H22C H 0.0504 0.2822 0.7246 0.248 Uiso 1 1 calc R U . . .
C21 C 0.1307(5) 0.3739(6) 0.6503(6) 0.107(3) Uani 1 1 d . . . . .
H21A H 0.1258 0.3406 0.5871 0.129 Uiso 1 1 calc R U . . .
H21B H 0.1884 0.3949 0.6586 0.129 Uiso 1 1 calc R U . . .
C20 C 0.0762(4) 0.4701(5) 0.6514(5) 0.076(2) Uani 1 1 d . . . . .
H20A H 0.0192 0.4499 0.6365 0.092 Uiso 1 1 calc R U . . .
H20B H 0.0766 0.4995 0.7165 0.092 Uiso 1 1 calc R U . . .
C19 C 0.1036(4) 0.5523(5) 0.5802(5) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.1001 0.5234 0.5149 0.090 Uiso 1 1 calc R U . . .
H19B H 0.1618 0.5686 0.5927 0.090 Uiso 1 1 calc R U . . .
C18 C 0.0542(4) 0.6526(5) 0.5826(5) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.0614 0.6854 0.6457 0.086 Uiso 1 1 calc R U . . .
H18B H -0.0046 0.6368 0.5745 0.086 Uiso 1 1 calc R U . . .
C17 C 0.0817(4) 0.7289(5) 0.5024(5) 0.076(2) Uani 1 1 d . . . . .
H17A H 0.1410 0.7424 0.5100 0.092 Uiso 1 1 calc R U . . .
H17B H 0.0739 0.6955 0.4397 0.092 Uiso 1 1 calc R U . . .
C16 C 0.0370(4) 0.8302(5) 0.5015(5) 0.078(2) Uani 1 1 d . . . . .
H16A H 0.0477 0.8661 0.5625 0.094 Uiso 1 1 calc R U . . .
H16B H -0.0226 0.8171 0.4975 0.094 Uiso 1 1 calc R U . . .
C15 C 0.0627(3) 0.9016(5) 0.4166(4) 0.0622(18) Uani 1 1 d . . . . .
H15A H 0.0519 0.8657 0.3556 0.075 Uiso 1 1 calc R U . . .
H15B H 0.0281 0.9637 0.4179 0.075 Uiso 1 1 calc R U . . .
C12 C 0.1533(3) 0.9341(4) 0.4192(5) 0.0439(15) Uani 1 1 d . . . . .
C13 C 0.2085(4) 0.9064(4) 0.3464(4) 0.0507(17) Uani 1 1 d . . . . .
H13 H 0.1890 0.8683 0.2933 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2915(4) 0.9337(5) 0.3502(5) 0.0468(17) Uani 1 1 d . . . . .
C9 C 0.3209(3) 0.9916(4) 0.4273(4) 0.0366(14) Uani 1 1 d . . . . .
C1 C 0.4595(3) 0.9832(4) 0.5109(4) 0.0364(14) Uani 1 1 d . . . . .
C3 C 0.4593(4) 1.0689(4) 0.3708(4) 0.0404(15) Uani 1 1 d . . . . .
C2 C 0.5420(4) 1.0729(4) 0.4001(4) 0.0366(14) Uani 1 1 d . . . . .
C23 C 0.6084(4) 1.2589(4) 0.3790(4) 0.0395(15) Uani 1 1 d . . . . .
C28 C 0.5586(4) 1.3463(4) 0.3631(4) 0.0519(17) Uani 1 1 d . . . . .
H28 H 0.5164 1.3423 0.3167 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5693(4) 1.4392(5) 0.4135(5) 0.0590(18) Uani 1 1 d . . . . .
H27 H 0.5344 1.4955 0.4005 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6309(5) 1.4484(6) 0.4821(5) 0.061(2) Uani 1 1 d . . . . .
C25 C 0.6817(5) 1.3641(6) 0.5011(5) 0.0562(18) Uani 1 1 d . . . . .
C24 C 0.6705(4) 1.2708(5) 0.4506(4) 0.0483(17) Uani 1 1 d . . . . .
C29 C 0.6737(4) 1.0915(4) 0.2781(4) 0.0411(15) Uani 1 1 d . . . . .
C34 C 0.7523(4) 1.1378(5) 0.2710(4) 0.0551(18) Uani 1 1 d . . . . .
H34 H 0.7588 1.2060 0.2926 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8210(5) 1.0863(8) 0.2331(5) 0.071(2) Uani 1 1 d . . . . .
C32 C 0.8128(6) 0.9855(8) 0.1995(6) 0.081(3) Uani 1 1 d . . . . .
C31 C 0.7363(6) 0.9378(6) 0.2033(5) 0.071(2) Uani 1 1 d . . . . .
C30 C 0.6680(5) 0.9902(5) 0.2426(4) 0.0539(18) Uani 1 1 d . . . . .
C4 C 0.4430(4) 1.1263(4) 0.2816(4) 0.0397(15) Uani 1 1 d . . . . .
C5 C 0.3705(4) 1.1495(5) 0.2311(5) 0.0513(17) Uani 1 1 d . . . . .
C6 C 0.3770(5) 1.2070(5) 0.1458(5) 0.0573(19) Uani 1 1 d . . . . .
C7 C 0.4539(4) 1.2387(4) 0.1121(4) 0.0538(17) Uani 1 1 d . . . . .
H7 H 0.4583 1.2750 0.0536 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5237(4) 1.2164(4) 0.1653(4) 0.0470(16) Uani 1 1 d . . . . .
H8 H 0.5755 1.2389 0.1431 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1832(4) 0.9939(5) 0.4955(4) 0.0518(17) Uani 1 1 d . . . . .
H11 H 0.1469 1.0157 0.5443 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2664(4) 1.0216(5) 0.4998(5) 0.0463(17) Uani 1 1 d . . . . .
B1 B 0.5943(4) 1.1464(5) 0.3283(4) 0.0390(17) Uani 1 1 d . . . . .
H6 H 0.326(3) 1.224(4) 0.109(4) 0.08(2) Uiso 1 1 d . . . . .
H25 H 0.727(3) 1.365(4) 0.548(4) 0.06(2) Uiso 1 1 d . . . . .
H26 H 0.640(4) 1.515(5) 0.516(4) 0.11(3) Uiso 1 1 d . . . . .
H24 H 0.706(3) 1.211(4) 0.466(3) 0.055(19) Uiso 1 1 d . . . . .
H33 H 0.877(4) 1.121(4) 0.235(4) 0.07(2) Uiso 1 1 d . . . . .
H10 H 0.287(3) 1.062(3) 0.551(3) 0.034(15) Uiso 1 1 d . . . . .
H5 H 0.314(3) 1.126(3) 0.255(3) 0.046(17) Uiso 1 1 d . . . . .
H30 H 0.614(3) 0.951(4) 0.248(4) 0.06(2) Uiso 1 1 d . . . . .
H14 H 0.331(3) 0.911(4) 0.300(4) 0.061(19) Uiso 1 1 d . . . . .
H31 H 0.728(4) 0.869(5) 0.183(4) 0.09(3) Uiso 1 1 d . . . . .
H32 H 0.864(4) 0.952(5) 0.174(5) 0.12(3) Uiso 1 1 d . . . . .
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'
N N 0.0311 0.0180 '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'
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
C1 N1 C3 104.9(4) . . ?
C1 N1 C9 125.3(4) . . ?
C3 N1 C9 129.7(5) . . ?
C8 N2 C4 119.5(5) . . ?
C8 N2 B1 126.2(5) . . ?
C4 N2 B1 113.8(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C21 C20 113.7(7) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C19 C20 C21 113.5(6) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C19 C18 115.5(5) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C19 C18 C17 112.2(5) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C16 C17 C18 115.2(5) . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C16 C15 113.5(5) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C12 C15 C16 113.8(5) . . ?
C12 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C12 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C13 C12 C11 117.9(5) . . ?
C13 C12 C15 121.8(6) . . ?
C11 C12 C15 120.2(6) . . ?
C12 C13 C14 121.7(6) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 119.8(6) . . ?
C9 C14 H14 119(3) . . ?
C13 C14 H14 121(3) . . ?
C10 C9 C14 119.3(6) . . ?
C10 C9 N1 119.8(5) . . ?
C14 C9 N1 120.8(5) . . ?
N1 C1 C1 107.8(6) . 3_676 ?
N1 C1 C2 141.3(5) . 3_676 ?
C1 C1 C2 110.9(6) 3_676 3_676 ?
C2 C3 N1 113.9(5) . . ?
C2 C3 C4 113.5(5) . . ?
N1 C3 C4 132.5(6) . . ?
C3 C2 C1 102.4(5) . 3_676 ?
C3 C2 B1 110.1(5) . . ?
C1 C2 B1 147.0(5) 3_676 . ?
C28 C23 C24 115.2(5) . . ?
C28 C23 B1 124.8(5) . . ?
C24 C23 B1 119.8(5) . . ?
C27 C28 C23 122.8(6) . . ?
C27 C28 H28 118.6 . . ?
C23 C28 H28 118.6 . . ?
C26 C27 C28 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C26 C25 119.1(7) . . ?
C27 C26 H26 121(4) . . ?
C25 C26 H26 120(4) . . ?
C26 C25 C24 120.3(7) . . ?
C26 C25 H25 124(3) . . ?
C24 C25 H25 116(3) . . ?
C25 C24 C23 122.1(7) . . ?
C25 C24 H24 119(3) . . ?
C23 C24 H24 119(3) . . ?
C34 C29 C30 115.6(6) . . ?
C34 C29 B1 123.8(5) . . ?
C30 C29 B1 120.5(5) . . ?
C29 C34 C33 122.7(7) . . ?
C29 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C32 C33 C34 119.8(8) . . ?
C32 C33 H33 121(3) . . ?
C34 C33 H33 119(3) . . ?
C31 C32 C33 119.4(8) . . ?
C31 C32 H32 124(4) . . ?
C33 C32 H32 117(4) . . ?
C32 C31 C30 120.1(8) . . ?
C32 C31 H31 122(4) . . ?
C30 C31 H31 118(4) . . ?
C29 C30 C31 122.3(7) . . ?
C29 C30 H30 120(3) . . ?
C31 C30 H30 118(3) . . ?
N2 C4 C5 120.9(5) . . ?
N2 C4 C3 106.1(5) . . ?
C5 C4 C3 133.0(6) . . ?
C4 C5 C6 118.3(6) . . ?
C4 C5 H5 121(3) . . ?
C6 C5 H5 120(3) . . ?
C5 C6 C7 120.5(7) . . ?
C5 C6 H6 119(3) . . ?
C7 C6 H6 120(3) . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N2 C8 C7 121.5(5) . . ?
N2 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 118(3) . . ?
C11 C10 H10 121(3) . . ?
C29 B1 C2 114.8(5) . . ?
C29 B1 C23 117.7(5) . . ?
C2 B1 C23 109.5(4) . . ?
C29 B1 N2 110.8(4) . . ?
C2 B1 N2 95.4(4) . . ?
C23 B1 N2 106.1(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
N1 C1 1.396(6) . ?
N1 C3 1.397(6) . ?
N1 C9 1.418(6) . ?
N2 C8 1.352(6) . ?
N2 C4 1.374(6) . ?
N2 B1 1.627(7) . ?
C22 C21 1.484(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 C20 1.509(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C20 C19 1.503(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 C18 1.509(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 C17 1.536(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 C16 1.483(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 C15 1.538(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 C12 1.509(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 C13 1.381(7) . ?
C12 C11 1.383(7) . ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C14 C9 1.375(7) . ?
C14 H14 0.98(5) . ?
C9 C10 1.379(7) . ?
C1 C1 1.398(9) 3_676 ?
C1 C2 1.418(7) 3_676 ?
C3 C2 1.384(6) . ?
C3 C4 1.451(7) . ?
C2 C1 1.418(7) 3_676 ?
C2 B1 1.599(8) . ?
C23 C28 1.393(7) . ?
C23 C24 1.406(7) . ?
C23 B1 1.617(8) . ?
C28 C27 1.387(7) . ?
C28 H28 0.9300 . ?
C27 C26 1.369(8) . ?
C27 H27 0.9300 . ?
C26 C25 1.377(8) . ?
C26 H26 0.98(6) . ?
C25 C24 1.394(8) . ?
C25 H25 0.97(5) . ?
C24 H24 0.97(5) . ?
C29 C34 1.395(7) . ?
C29 C30 1.390(7) . ?
C29 B1 1.608(8) . ?
C34 C33 1.384(8) . ?
C34 H34 0.9300 . ?
C33 C32 1.378(10) . ?
C33 H33 1.00(5) . ?
C32 C31 1.370(10) . ?
C32 H32 1.00(7) . ?
C31 C30 1.392(8) . ?
C31 H31 0.93(6) . ?
C30 H30 1.00(5) . ?
C4 C5 1.384(7) . ?
C5 C6 1.387(8) . ?
C5 H5 1.00(4) . ?
C6 C7 1.378(8) . ?
C6 H6 0.99(5) . ?
C7 C8 1.365(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C11 C10 1.379(7) . ?
C11 H11 0.9300 . ?
C10 H10 0.94(4) . ?
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
C22 C21 C20 C19 174.3(6) . . . . ?
C21 C20 C19 C18 -176.5(6) . . . . ?
C20 C19 C18 C17 -175.6(5) . . . . ?
C19 C18 C17 C16 -178.9(6) . . . . ?
C18 C17 C16 C15 -176.6(5) . . . . ?
C17 C16 C15 C12 -62.8(7) . . . . ?
C16 C15 C12 C13 117.0(6) . . . . ?
C16 C15 C12 C11 -63.5(7) . . . . ?
C11 C12 C13 C14 2.3(8) . . . . ?
C15 C12 C13 C14 -178.2(5) . . . . ?
C12 C13 C14 C9 -1.2(8) . . . . ?
C13 C14 C9 C10 0.0(8) . . . . ?
C13 C14 C9 N1 176.5(5) . . . . ?
C1 N1 C9 C10 59.6(7) . . . . ?
C3 N1 C9 C10 -125.2(6) . . . . ?
C1 N1 C9 C14 -116.9(6) . . . . ?
C3 N1 C9 C14 58.3(7) . . . . ?
C3 N1 C1 C1 -0.3(7) . . . 3_676 ?
C9 N1 C1 C1 175.9(5) . . . 3_676 ?
C3 N1 C1 C2 -179.1(6) . . . 3_676 ?
C9 N1 C1 C2 -2.8(10) . . . 3_676 ?
C1 N1 C3 C2 -0.3(6) . . . . ?
C9 N1 C3 C2 -176.3(5) . . . . ?
C1 N1 C3 C4 -175.9(5) . . . . ?
C9 N1 C3 C4 8.2(9) . . . . ?
N1 C3 C2 C1 0.8(6) . . . 3_676 ?
C4 C3 C2 C1 177.2(4) . . . 3_676 ?
N1 C3 C2 B1 -173.3(4) . . . . ?
C4 C3 C2 B1 3.2(6) . . . . ?
C24 C23 C28 C27 0.4(8) . . . . ?
B1 C23 C28 C27 175.2(5) . . . . ?
C23 C28 C27 C26 0.2(9) . . . . ?
C28 C27 C26 C25 -0.5(9) . . . . ?
C27 C26 C25 C24 0.2(10) . . . . ?
C26 C25 C24 C23 0.5(9) . . . . ?
C28 C23 C24 C25 -0.7(8) . . . . ?
B1 C23 C24 C25 -175.8(5) . . . . ?
C30 C29 C34 C33 -1.3(8) . . . . ?
B1 C29 C34 C33 175.7(5) . . . . ?
C29 C34 C33 C32 0.7(10) . . . . ?
C34 C33 C32 C31 0.6(11) . . . . ?
C33 C32 C31 C30 -1.2(11) . . . . ?
C34 C29 C30 C31 0.6(8) . . . . ?
B1 C29 C30 C31 -176.5(5) . . . . ?
C32 C31 C30 C29 0.6(10) . . . . ?
C8 N2 C4 C5 -3.3(7) . . . . ?
B1 N2 C4 C5 169.0(5) . . . . ?
C8 N2 C4 C3 178.0(4) . . . . ?
B1 N2 C4 C3 -9.7(6) . . . . ?
C2 C3 C4 N2 4.1(6) . . . . ?
N1 C3 C4 N2 179.7(5) . . . . ?
C2 C3 C4 C5 -174.4(6) . . . . ?
N1 C3 C4 C5 1.2(10) . . . . ?
N2 C4 C5 C6 2.0(8) . . . . ?
C3 C4 C5 C6 -179.7(6) . . . . ?
C4 C5 C6 C7 0.9(9) . . . . ?
C5 C6 C7 C8 -2.5(9) . . . . ?
C4 N2 C8 C7 1.7(7) . . . . ?
B1 N2 C8 C7 -169.5(5) . . . . ?
C6 C7 C8 N2 1.1(8) . . . . ?
C13 C12 C11 C10 -2.2(8) . . . . ?
C15 C12 C11 C10 178.3(5) . . . . ?
C14 C9 C10 C11 0.0(8) . . . . ?
N1 C9 C10 C11 -176.6(5) . . . . ?
C12 C11 C10 C9 1.1(8) . . . . ?
C34 C29 B1 C2 -134.9(5) . . . . ?
C30 C29 B1 C2 41.9(7) . . . . ?
C34 C29 B1 C23 -3.8(8) . . . . ?
C30 C29 B1 C23 173.0(5) . . . . ?
C34 C29 B1 N2 118.5(5) . . . . ?
C30 C29 B1 N2 -64.7(6) . . . . ?
C3 C2 B1 C29 -123.5(5) . . . . ?
C1 C2 B1 C29 67.2(10) 3_676 . . . ?
C3 C2 B1 C23 101.6(5) . . . . ?
C1 C2 B1 C23 -67.7(10) 3_676 . . . ?
C3 C2 B1 N2 -7.6(5) . . . . ?
C1 C2 B1 N2 -176.9(7) 3_676 . . . ?
C28 C23 B1 C29 130.5(5) . . . . ?
C24 C23 B1 C29 -54.9(7) . . . . ?
C28 C23 B1 C2 -96.0(6) . . . . ?
C24 C23 B1 C2 78.6(6) . . . . ?
C28 C23 B1 N2 5.9(7) . . . . ?
C24 C23 B1 N2 -179.5(5) . . . . ?
C8 N2 B1 C29 -58.5(7) . . . . ?
C4 N2 B1 C29 129.8(5) . . . . ?
C8 N2 B1 C2 -177.6(4) . . . . ?
C4 N2 B1 C2 10.7(5) . . . . ?
C8 N2 B1 C23 70.3(6) . . . . ?
C4 N2 B1 C23 -101.4(5) . . . . ?
