#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:37:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180270 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/56/7115684.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_7115684
loop_
_publ_author_name
'Yafei Wang'
'Long Chen'
'Reda M. El-Shishtawy'
'Saadullah G. Aziz'
'Klaus Mullen'
_publ_section_title
;
 Synthesis and optophysical properties of dimeric aza-BODIPY dyes with a
 push-pull benzodipyrrolidone core
;
_journal_name_full               Chem.Commun.
_journal_page_first              11540
_journal_paper_doi               10.1039/C4cc03759F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C44 H42 B2 F6 N6 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H46 B2 Cl4 F6 N6 O2'
_chemical_formula_weight         992.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 97.316(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7273(4)
_cell_length_b                   19.7110(10)
_cell_length_c                   25.1808(19)
_cell_measurement_reflns_used    27380
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      1.77
_cell_volume                     2327.2(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2707
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29347
_diffrn_reflns_theta_full        67.98
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         2.86
_diffrn_source                   'Incoatec microSource Cu'
_exptl_absorpt_coefficient_mu    2.908
_exptl_absorpt_correction_T_max  0.8007
_exptl_absorpt_correction_T_min  0.2743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.445
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.445
_refine_ls_R_factor_all          0.2451
_refine_ls_R_factor_gt           0.1847
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.4392
_refine_ls_wR_factor_ref         0.4790
_reflns_number_gt                1828
_reflns_number_total             4141
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4cc03759f2.cif
_cod_data_source_block           yafei
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7115684
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.0599(19) 0.6607(4) 0.5721(3) 0.072(2) Uani 1 1 d . . .
C2 C 0.092(2) 0.6155(5) 0.5509(3) 0.065(2) Uani 1 1 d . . .
C3 C 0.115(2) 0.6071(5) 0.4932(4) 0.074(3) Uani 1 1 d . A .
C4 C 0.303(2) 0.5535(5) 0.4896(3) 0.066(2) Uani 1 1 d . . .
C5 C 0.403(2) 0.5301(4) 0.5431(4) 0.064(2) Uani 1 1 d . . .
N6 N 0.2703(18) 0.5695(4) 0.5798(3) 0.072(2) Uani 1 1 d . . .
B7 B 0.300(2) 0.5631(5) 0.6406(4) 0.068(3) Uani 1 1 d . . .
N8 N 0.1368(18) 0.6267(4) 0.6599(3) 0.071(2) Uani 1 1 d . . .
C8 C 0.591(2) 0.4792(5) 0.5547(4) 0.072(3) Uani 1 1 d . . .
H8 H 0.6512 0.4658 0.5906 0.086 Uiso 1 1 calc R . .
C9 C 0.156(2) 0.6350(6) 0.7156(4) 0.080(3) Uani 1 1 d . . .
H9 H 0.2762 0.6061 0.7387 0.096 Uiso 1 1 calc R . .
C10 C 0.003(2) 0.6838(5) 0.7366(4) 0.080(3) Uani 1 1 d . . .
H10 H 0.0261 0.6912 0.7742 0.096 Uiso 1 1 calc R . .
C11 C -0.189(2) 0.7236(6) 0.7028(4) 0.081(3) Uani 1 1 d . . .
H11 H -0.3069 0.7556 0.7177 0.098 Uiso 1 1 calc R . .
C12 C -0.205(2) 0.7163(5) 0.6494(4) 0.071(2) Uani 1 1 d . . .
C13 C -0.043(2) 0.6653(5) 0.6271(3) 0.068(2) Uani 1 1 d . . .
C14 C -0.032(2) 0.6501(5) 0.4518(4) 0.073(3) Uani 1 1 d . . .
C17 C -0.303(3) 0.7339(6) 0.3714(5) 0.098(4) Uani 1 1 d . . .
C15A C -0.121(11) 0.7171(14) 0.4643(10) 0.102(13) Uani 0.49(4) 1 d P A 1
H15A H -0.0996 0.7329 0.5002 0.123 Uiso 0.49(4) 1 calc PR A 1
C16A C -0.242(8) 0.7600(18) 0.4211(13) 0.101(10) Uani 0.49(4) 1 d P A 1
H16A H -0.2793 0.8065 0.4275 0.121 Uiso 0.49(4) 1 calc PR A 1
C19A C -0.213(7) 0.6687(15) 0.3592(12) 0.078(8) Uani 0.49(4) 1 d P A 1
H19A H -0.2334 0.6534 0.3232 0.094 Uiso 0.49(4) 1 calc PR A 1
C20A C -0.095(6) 0.6273(15) 0.3995(9) 0.071(7) Uani 0.49(4) 1 d P A 1
H20A H -0.0555 0.5814 0.3915 0.086 Uiso 0.49(4) 1 calc PR A 1
C15B C -0.284(6) 0.6865(17) 0.4590(10) 0.079(8) Uani 0.51(4) 1 d P A 2
H15B H -0.3700 0.6802 0.4907 0.095 Uiso 0.51(4) 1 calc PR A 2
C16B C -0.404(8) 0.7309(15) 0.4203(10) 0.089(9) Uani 0.51(4) 1 d P A 2
H16B H -0.5566 0.7594 0.4273 0.106 Uiso 0.51(4) 1 calc PR A 2
C18B C -0.087(12) 0.701(2) 0.3621(13) 0.132(17) Uani 0.51(4) 1 d P A 2
H18B H -0.0229 0.7050 0.3279 0.158 Uiso 0.51(4) 1 calc PR A 2
C19B C 0.070(9) 0.6574(17) 0.4028(9) 0.097(12) Uani 0.51(4) 1 d P A 2
H19B H 0.2379 0.6344 0.3958 0.117 Uiso 0.51(4) 1 calc PR A 2
F20 F -0.4291(19) 0.7739(4) 0.3319(3) 0.127(3) Uani 1 1 d . A .
F21 F 0.1761(13) 0.5041(3) 0.6573(2) 0.0802(18) Uani 1 1 d . . .
F22 F 0.5818(13) 0.5651(3) 0.6636(2) 0.0790(17) Uani 1 1 d . . .
O23 O -0.3846(15) 0.7512(3) 0.6117(3) 0.0768(19) Uani 1 1 d . . .
C24 C -0.546(2) 0.8061(5) 0.6318(5) 0.083(3) Uani 1 1 d . . .
H24A H -0.4154 0.8420 0.6477 0.099 Uiso 1 1 calc R . .
H24B H -0.6586 0.7891 0.6596 0.099 Uiso 1 1 calc R . .
C25 C -0.741(3) 0.8335(6) 0.5844(5) 0.100(4) Uani 1 1 d . . .
H25A H -0.8681 0.8680 0.5972 0.120 Uiso 1 1 calc R . .
H25B H -0.8613 0.7961 0.5680 0.120 Uiso 1 1 calc R . .
C26 C -0.579(3) 0.8656(7) 0.5413(6) 0.111(4) Uani 1 1 d . . .
H26A H -0.4471 0.8319 0.5288 0.133 Uiso 1 1 calc R . .
H26B H -0.4642 0.9045 0.5568 0.133 Uiso 1 1 calc R . .
C27 C -0.796(3) 0.8904(8) 0.4928(6) 0.124(5) Uani 1 1 d . . .
H27A H -0.9126 0.8513 0.4784 0.149 Uiso 1 1 calc R . .
H27B H -0.9255 0.9242 0.5059 0.149 Uiso 1 1 calc R . .
C28 C -0.657(3) 0.9212(9) 0.4489(7) 0.135(6) Uani 1 1 d . . .
H28A H -0.5231 0.8879 0.4364 0.162 Uiso 1 1 calc R . .
H28B H -0.5447 0.9611 0.4629 0.162 Uiso 1 1 calc R . .
C29 C -0.870(5) 0.9431(15) 0.4015(8) 0.214(13) Uani 1 1 d . . .
H29A H -0.9678 0.9030 0.3850 0.321 Uiso 1 1 calc R . .
H29B H -0.7689 0.9663 0.3751 0.321 Uiso 1 1 calc R . .
H29C H -1.0101 0.9739 0.4139 0.321 Uiso 1 1 calc R . .
C1L C 0.254(5) 0.9527(11) 0.7546(8) 0.181(10) Uani 1 1 d . . .
H1L1 H 0.3889 0.9559 0.7879 0.217 Uiso 1 1 calc R . .
H1L2 H 0.0802 0.9785 0.7603 0.217 Uiso 1 1 calc R . .
Cl2L Cl 0.1648(16) 0.8719(3) 0.7441(2) 0.220(4) Uani 1 1 d . . .
Cl3L Cl 0.4034(16) 0.9898(3) 0.70425(19) 0.182(3) Uani 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Cl Cl 0.3639 0.7018 '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
C2 N1 C13 119.6(8) . .
N1 C2 N6 124.4(8) . .
N1 C2 C3 126.5(8) . .
N6 C2 C3 109.0(8) . .
C4 C3 C14 130.5(8) . .
C4 C3 C2 106.1(8) . .
C14 C3 C2 123.3(8) . .
C3 C4 C8 133.1(9) . 3_666
C3 C4 C5 108.5(8) . .
C8 C4 C5 118.4(8) 3_666 .
C8 C5 N6 127.0(8) . .
C8 C5 C4 124.6(8) . .
N6 C5 C4 108.4(8) . .
C2 N6 C5 108.0(7) . .
C2 N6 B7 123.7(8) . .
C5 N6 B7 128.3(8) . .
F22 B7 F21 108.5(8) . .
F22 B7 N6 112.3(9) . .
F21 B7 N6 112.6(8) . .
F22 B7 N8 109.2(8) . .
F21 B7 N8 109.1(8) . .
N6 B7 N8 104.9(7) . .
C13 N8 C9 120.2(8) . .
C13 N8 B7 123.7(7) . .
C9 N8 B7 115.4(8) . .
C5 C8 C4 116.9(9) . 3_666
C5 C8 H8 121.5 . .
C4 C8 H8 121.5 3_666 .
C10 C9 N8 120.3(10) . .
C10 C9 H9 119.8 . .
N8 C9 H9 119.8 . .
C9 C10 C11 119.9(9) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 119.8(10) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 O23 126.1(9) . .
C11 C12 C13 120.3(9) . .
O23 C12 C13 113.4(8) . .
N8 C13 N1 122.0(8) . .
N8 C13 C12 119.2(8) . .
N1 C13 C12 118.6(8) . .
C19B C14 C20A 41.2(15) . .
C19B C14 C15B 116.9(16) . .
C20A C14 C15B 101.7(16) . .
C19B C14 C15A 104.1(18) . .
C20A C14 C15A 118.3(17) . .
C15B C14 C15A 40.0(15) . .
C19B C14 C3 120.6(14) . .
C20A C14 C3 121.1(14) . .
C15B C14 C3 122.5(12) . .
C15A C14 C3 120.6(12) . .
C18B C17 F20 117.2(17) . .
C18B C17 C16A 107(3) . .
F20 C17 C16A 118.9(17) . .
C18B C17 C16B 122(2) . .
F20 C17 C16B 120.9(16) . .
C16A C17 C16B 41.0(15) . .
C18B C17 C19A 38(2) . .
F20 C17 C19A 119.6(16) . .
C16A C17 C19A 121.3(19) . .
C16B C17 C19A 107.8(17) . .
C14 C15A C16A 118(2) . .
C14 C15A H15A 120.8 . .
C16A C15A H15A 120.8 . .
C17 C16A C15A 120(2) . .
C17 C16A H16A 120.2 . .
C15A C16A H16A 120.2 . .
C20A C19A C17 120(2) . .
C20A C19A H19A 120.2 . .
C17 C19A H19A 120.2 . .
C19A C20A C14 122(2) . .
C19A C20A H20A 119.0 . .
C14 C20A H20A 119.0 . .
C16B C15B C14 120.4(19) . .
C16B C15B H15B 119.8 . .
C14 C15B H15B 119.8 . .
C15B C16B C17 120(2) . .
C15B C16B H16B 119.9 . .
C17 C16B H16B 119.9 . .
C17 C18B C19B 121(2) . .
C17 C18B H18B 119.3 . .
C19B C18B H18B 119.3 . .
C14 C19B C18B 119(2) . .
C14 C19B H19B 120.7 . .
C18B C19B H19B 120.7 . .
C12 O23 C24 116.0(7) . .
O23 C24 C25 106.6(9) . .
O23 C24 H24A 110.4 . .
C25 C24 H24A 110.4 . .
O23 C24 H24B 110.4 . .
C25 C24 H24B 110.4 . .
H24A C24 H24B 108.6 . .
C24 C25 C26 113.3(11) . .
C24 C25 H25A 108.9 . .
C26 C25 H25A 108.9 . .
C24 C25 H25B 108.9 . .
C26 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
C25 C26 C27 110.0(12) . .
C25 C26 H26A 109.7 . .
C27 C26 H26A 109.7 . .
C25 C26 H26B 109.7 . .
C27 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C28 C27 C26 113.6(12) . .
C28 C27 H27A 108.8 . .
C26 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
C26 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
C27 C28 C29 112.9(13) . .
C27 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
C27 C28 H28B 109.0 . .
C29 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Cl2L C1L Cl3L 114.5(9) . .
Cl2L C1L H1L1 108.6 . .
Cl3L C1L H1L1 108.6 . .
Cl2L C1L H1L2 108.6 . .
Cl3L C1L H1L2 108.6 . .
H1L1 C1L H1L2 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.299(12) .
N1 C13 1.379(11) .
C2 N6 1.382(12) .
C2 C3 1.482(12) .
C3 C4 1.389(13) .
C3 C14 1.451(14) .
C4 C8 1.432(12) 3_666
C4 C5 1.445(13) .
C5 C8 1.349(13) .
C5 N6 1.412(11) .
N6 B7 1.524(13) .
B7 F22 1.383(13) .
B7 F21 1.392(12) .
B7 N8 1.582(13) .
N8 C13 1.344(12) .
N8 C9 1.404(11) .
C8 C4 1.432(12) 3_666
C8 H8 0.9500 .
C9 C10 1.348(14) .
C9 H9 0.9500 .
C10 C11 1.402(15) .
C10 H10 0.9500 .
C11 C12 1.345(13) .
C11 H11 0.9500 .
C12 O23 1.374(12) .
C12 C13 1.422(13) .
C14 C19B 1.39(2) .
C14 C20A 1.39(2) .
C14 C15B 1.42(2) .
C14 C15A 1.43(3) .
C17 C18B 1.25(4) .
C17 F20 1.349(13) .
C17 C16A 1.35(3) .
C17 C16B 1.38(3) .
C17 C19A 1.40(3) .
C15A C16A 1.44(4) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C19A C20A 1.36(4) .
C19A H19A 0.9500 .
C20A H20A 0.9500 .
C15B C16B 1.38(3) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C18B C19B 1.47(4) .
C18B H18B 0.9500 .
C19B H19B 0.9500 .
O23 C24 1.450(12) .
C24 C25 1.511(17) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.541(16) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.568(19) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.486(19) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.52(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C1L Cl2L 1.66(2) .
C1L Cl3L 1.695(18) .
C1L H1L1 0.9900 .
C1L H1L2 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
C13 N1 C2 N6 1.2(15) . .
C13 N1 C2 C3 -175.3(10) . .
N1 C2 C3 C4 179.1(9) . .
N6 C2 C3 C4 2.1(11) . .
N1 C2 C3 C14 0.5(17) . .
N6 C2 C3 C14 -176.4(9) . .
C14 C3 C4 C8 -3(2) . 3_666
C2 C3 C4 C8 179.1(11) . 3_666
C14 C3 C4 C5 176.6(11) . .
C2 C3 C4 C5 -1.8(11) . .
C3 C4 C5 C8 -179.0(9) . .
C8 C4 C5 C8 0.2(16) 3_666 .
C3 C4 C5 N6 0.9(11) . .
C8 C4 C5 N6 -179.9(9) 3_666 .
N1 C2 N6 C5 -178.6(9) . .
C3 C2 N6 C5 -1.6(10) . .
N1 C2 N6 B7 3.5(15) . .
C3 C2 N6 B7 -179.5(9) . .
C8 C5 N6 C2 -179.6(10) . .
C4 C5 N6 C2 0.5(10) . .
C8 C5 N6 B7 -1.8(16) . .
C4 C5 N6 B7 178.3(9) . .
C2 N6 B7 F22 -128.8(10) . .
C5 N6 B7 F22 53.8(13) . .
C2 N6 B7 F21 108.4(10) . .
C5 N6 B7 F21 -69.1(13) . .
C2 N6 B7 N8 -10.2(12) . .
C5 N6 B7 N8 172.4(8) . .
F22 B7 N8 C13 135.4(9) . .
F21 B7 N8 C13 -106.1(10) . .
N6 B7 N8 C13 14.8(12) . .
F22 B7 N8 C9 -54.2(11) . .
F21 B7 N8 C9 64.2(11) . .
N6 B7 N8 C9 -174.8(8) . .
N6 C5 C8 C4 179.9(9) . 3_666
C4 C5 C8 C4 -0.2(16) . 3_666
C13 N8 C9 C10 -3.1(15) . .
B7 N8 C9 C10 -173.9(10) . .
N8 C9 C10 C11 4.2(17) . .
C9 C10 C11 C12 -4.8(18) . .
C10 C11 C12 O23 179.4(10) . .
C10 C11 C12 C13 4.3(17) . .
C9 N8 C13 N1 177.3(9) . .
B7 N8 C13 N1 -12.8(14) . .
C9 N8 C13 C12 2.6(14) . .
B7 N8 C13 C12 172.5(9) . .
C2 N1 C13 N8 3.6(15) . .
C2 N1 C13 C12 178.3(9) . .
C11 C12 C13 N8 -3.3(15) . .
O23 C12 C13 N8 -178.9(8) . .
C11 C12 C13 N1 -178.2(10) . .
O23 C12 C13 N1 6.2(13) . .
C4 C3 C14 C19B -22(3) . .
C2 C3 C14 C19B 156(2) . .
C4 C3 C14 C20A 27(2) . .
C2 C3 C14 C20A -155.3(18) . .
C4 C3 C14 C15B 158(2) . .
C2 C3 C14 C15B -24(2) . .
C4 C3 C14 C15A -155(3) . .
C2 C3 C14 C15A 24(3) . .
C19B C14 C15A C16A 35(4) . .
C20A C14 C15A C16A -7(4) . .
C15B C14 C15A C16A -80(3) . .
C3 C14 C15A C16A 174(3) . .
C18B C17 C16A C15A -48(4) . .
F20 C17 C16A C15A 177(3) . .
C16B C17 C16A C15A 72(4) . .
C19A C17 C16A C15A -9(5) . .
C14 C15A C16A C17 8(5) . .
C18B C17 C19A C20A 85(4) . .
F20 C17 C19A C20A -177(2) . .
C16A C17 C19A C20A 9(4) . .
C16B C17 C19A C20A -34(4) . .
C17 C19A C20A C14 -7(4) . .
C19B C14 C20A C19A -72(3) . .
C15B C14 C20A C19A 45(3) . .
C15A C14 C20A C19A 6(4) . .
C3 C14 C20A C19A -175(2) . .
C19B C14 C15B C16B -5(3) . .
C20A C14 C15B C16B -46(3) . .
C15A C14 C15B C16B 75(3) . .
C3 C14 C15B C16B 175(2) . .
C14 C15B C16B C17 8(4) . .
C18B C17 C16B C15B -6(5) . .
F20 C17 C16B C15B 176(2) . .
C16A C17 C16B C15B -84(4) . .
C19A C17 C16B C15B 33(4) . .
F20 C17 C18B C19B 179(3) . .
C16A C17 C18B C19B 43(5) . .
C16B C17 C18B C19B 1(6) . .
C19A C17 C18B C19B -77(4) . .
C20A C14 C19B C18B 76(4) . .
C15B C14 C19B C18B -0(4) . .
C15A C14 C19B C18B -41(4) . .
C3 C14 C19B C18B 180(3) . .
C17 C18B C19B C14 3(6) . .
C11 C12 O23 C24 7.5(15) . .
C13 C12 O23 C24 -177.2(8) . .
C12 O23 C24 C25 -176.1(9) . .
O23 C24 C25 C26 -64.3(13) . .
C24 C25 C26 C27 178.0(11) . .
C25 C26 C27 C28 -179.1(14) . .
C26 C27 C28 C29 178.4(18) . .
