#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/77/1557759.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_1557759
loop_
_publ_author_name
'Dwivedi, Bhupendra Kumar'
'Singh, Vishwa Deepak'
'Pandey, Daya Shankar'
_publ_section_title
;
 Controlling Photophysical Properties of Systems Containing Multiple
 BODIPY Units Linked by Methylene Bridge
;
_journal_issue                   16
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              9056
_journal_page_last               9067
_journal_paper_doi               10.1021/acs.jpcc.0c00690
_journal_volume                  124
_journal_year                    2020
_chemical_formula_moiety         'C45 H34 B2 F4 N4 O2'
_chemical_formula_sum            'C45 H34 B2 F4 N4 O2'
_chemical_formula_weight         760.38
_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-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 107.076(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4967(13)
_cell_length_b                   35.322(6)
_cell_length_c                   10.5918(14)
_cell_measurement_reflns_used    2978
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.28
_cell_volume                     3753.9(9)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24439
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         2.030
_diffrn_source                   x-ray
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       Block
_exptl_crystal_F_000             1576
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0652
_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)+(0.0922P)²+0.3228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6216
_reflns_number_total             8945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jp0c00690_si_002.cif
_cod_data_source_block           B6
_cod_depositor_comments
;Adding full bibliography for 1557759.cif.

 Adding full bibliography for 1557759.cif.
;
_cod_original_cell_volume        3753.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557759
_shelx_shelxl_version_number     2016/6
_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.
;
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
F1 F -0.22846(12) 0.43467(4) 0.47282(12) 0.0363(3) Uani 1 1 d . . . . .
F2 F -0.15563(13) 0.41305(4) 0.68305(12) 0.0335(3) Uani 1 1 d . . . . .
O1 O 0.32610(14) 0.43972(4) 0.46171(13) 0.0274(3) Uani 1 1 d . . . . .
O2 O 0.67610(16) 0.30189(5) 1.21128(18) 0.0402(4) Uani 1 1 d . . . . .
F3 F 0.08279(15) 0.29739(6) 1.20527(16) 0.0661(6) Uani 1 1 d . . . . .
N1 N -0.03850(17) 0.46526(5) 0.62569(15) 0.0232(4) Uani 1 1 d . . . . .
N2 N -0.01791(18) 0.40114(5) 0.54133(16) 0.0255(4) Uani 1 1 d . . . . .
F4 F 0.1884(2) 0.24599(5) 1.15482(17) 0.0745(6) Uani 1 1 d . . . . .
N3 N 0.21058(18) 0.30478(5) 1.05303(17) 0.0283(4) Uani 1 1 d . . . . .
N4 N 0.32048(19) 0.29548(5) 1.29060(18) 0.0303(4) Uani 1 1 d . . . . .
C12 C 0.5315(2) 0.44887(5) 0.86237(19) 0.0206(4) Uani 1 1 d . . . . .
C10 C 0.32588(19) 0.44327(5) 0.68230(19) 0.0201(4) Uani 1 1 d . . . . .
C11 C 0.3935(2) 0.44794(5) 0.81558(19) 0.0208(4) Uani 1 1 d . . . . .
H11 H 0.344458 0.450529 0.875331 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6278(2) 0.41297(5) 1.07330(18) 0.0215(4) Uani 1 1 d . . . . .
C15 C 0.4002(2) 0.44106(6) 0.59161(19) 0.0220(4) Uani 1 1 d . . . . .
C4 C 0.0997(2) 0.46901(6) 0.65981(18) 0.0206(4) Uani 1 1 d . . . . .
C29 C 0.5233(2) 0.39193(5) 1.09322(18) 0.0214(4) Uani 1 1 d . . . . .
H29 H 0.438802 0.402696 1.072543 0.026 Uiso 1 1 calc R U . . .
C5 C 0.17884(19) 0.43933(5) 0.63935(17) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.1320(2) 0.50666(6) 0.70395(18) 0.0237(4) Uani 1 1 d . . . . .
H3 H 0.217096 0.517033 0.732521 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1198(2) 0.40576(6) 0.57993(18) 0.0213(4) Uani 1 1 d . . . . .
C17 C 0.2820(2) 0.42941(6) 0.23412(19) 0.0258(5) Uani 1 1 d . . . . .
C13 C 0.6019(2) 0.44498(6) 0.7714(2) 0.0243(4) Uani 1 1 d . . . . .
H13 H 0.694573 0.444702 0.800922 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7533(2) 0.39639(6) 1.10640(19) 0.0241(4) Uani 1 1 d . . . . .
H25 H 0.824721 0.410195 1.095442 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5416(2) 0.35507(6) 1.14342(19) 0.0218(4) Uani 1 1 d . . . . .
C35 C 0.4257(2) 0.31811(6) 1.2793(2) 0.0266(5) Uani 1 1 d . . . . .
C23 C 0.6021(2) 0.45173(6) 1.00912(19) 0.0235(4) Uani 1 1 d . . . . .
H23A H 0.547979 0.466487 1.051146 0.028 Uiso 1 1 calc R U . . .
H23B H 0.686238 0.464813 1.022399 0.028 Uiso 1 1 calc R U . . .
C34 C 0.4270(2) 0.33243(6) 1.1563(2) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.0145(2) 0.52509(6) 0.6968(2) 0.0300(5) Uani 1 1 d . . . . .
H2 H 0.005193 0.550129 0.719840 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3199(2) 0.32571(6) 1.0441(2) 0.0247(4) Uani 1 1 d . . . . .
C14 C 0.5377(2) 0.44145(6) 0.6365(2) 0.0253(4) Uani 1 1 d . . . . .
H14 H 0.587298 0.439373 0.577073 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6694(2) 0.33893(6) 1.1726(2) 0.0261(4) Uani 1 1 d . . . . .
C26 C 0.7748(2) 0.35964(6) 1.1556(2) 0.0268(4) Uani 1 1 d . . . . .
H26 H 0.859671 0.349096 1.176804 0.032 Uiso 1 1 calc R U . . .
C1 C -0.0883(2) 0.49883(6) 0.6482(2) 0.0293(5) Uani 1 1 d . . . . .
H1 H -0.178459 0.503901 0.633470 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2013(2) 0.39742(6) 0.2039(2) 0.0290(5) Uani 1 1 d . . . . .
H18 H 0.215663 0.377432 0.263650 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1766(2) 0.37278(6) 0.5434(2) 0.0282(5) Uani 1 1 d . . . . .
H7 H 0.266883 0.368071 0.557700 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2572(2) 0.45938(7) 0.1449(2) 0.0335(5) Uani 1 1 d . . . . .
H22 H 0.309917 0.480998 0.163981 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3910(2) 0.43198(7) 0.3628(2) 0.0310(5) Uani 1 1 d . . . . .
H16A H 0.439998 0.408338 0.381677 0.037 Uiso 1 1 calc R U . . .
H16B H 0.452732 0.452147 0.359644 0.037 Uiso 1 1 calc R U . . .
C40 C 0.7682(2) 0.24103(6) 1.2542(2) 0.0323(5) Uani 1 1 d . . . . .
C19 C 0.1007(2) 0.39499(7) 0.0872(2) 0.0348(5) Uani 1 1 d . . . . .
H19 H 0.048211 0.373317 0.068002 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2947(2) 0.33708(6) 0.9116(2) 0.0317(5) Uani 1 1 d . . . . .
H32 H 0.351264 0.351226 0.877011 0.038 Uiso 1 1 calc R U . . .
C36 C 0.5147(2) 0.32316(7) 1.4067(2) 0.0348(5) Uani 1 1 d . . . . .
H36 H 0.592925 0.337265 1.428296 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7966(2) 0.28146(6) 1.2265(2) 0.0329(5) Uani 1 1 d . . . . .
H39A H 0.867469 0.291712 1.299134 0.039 Uiso 1 1 calc R U . . .
H39B H 0.823492 0.283020 1.146481 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0443(2) 0.36692(7) 0.4827(2) 0.0337(5) Uani 1 1 d . . . . .
H9 H -0.129318 0.356918 0.447572 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1228(3) 0.30361(7) 0.9329(2) 0.0389(6) Uani 1 1 d . . . . .
H30 H 0.040843 0.291320 0.911936 0.047 Uiso 1 1 calc R U . . .
C8 C 0.0722(2) 0.34876(7) 0.4820(2) 0.0374(6) Uani 1 1 d . . . . .
H8 H 0.079237 0.324962 0.447106 0.045 Uiso 1 1 calc R U . . .
C41 C 0.8216(3) 0.21171(7) 1.1976(2) 0.0403(6) Uani 1 1 d . . . . .
H41 H 0.873289 0.217270 1.142149 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1545(3) 0.45728(8) 0.0279(2) 0.0408(6) Uani 1 1 d . . . . .
H21 H 0.137798 0.477655 -0.030214 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0767(3) 0.42501(8) -0.0029(2) 0.0408(6) Uani 1 1 d . . . . .
H20 H 0.009297 0.423302 -0.082570 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1719(3) 0.32355(7) 0.8431(2) 0.0417(6) Uani 1 1 d . . . . .
H31 H 0.129074 0.326962 0.753600 0.050 Uiso 1 1 calc R U . . .
C45 C 0.6895(3) 0.23231(7) 1.3338(2) 0.0407(6) Uani 1 1 d . . . . .
H45 H 0.652715 0.251661 1.371399 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3455(3) 0.28670(7) 1.4191(2) 0.0394(6) Uani 1 1 d . . . . .
H38 H 0.291203 0.271613 1.453581 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4643(3) 0.30334(8) 1.4935(2) 0.0418(6) Uani 1 1 d . . . . .
H37 H 0.502313 0.301428 1.584390 0.050 Uiso 1 1 calc R U . . .
B1 B -0.1171(2) 0.42824(7) 0.5790(2) 0.0252(5) Uani 1 1 d . . . . .
C42 C 0.7985(3) 0.17467(8) 1.2234(3) 0.0538(8) Uani 1 1 d . . . . .
H42 H 0.835871 0.155296 1.186535 0.065 Uiso 1 1 calc R U . . .
C44 C 0.6647(3) 0.19484(8) 1.3584(3) 0.0543(8) Uani 1 1 d . . . . .
H44 H 0.611012 0.189014 1.411661 0.065 Uiso 1 1 calc R U . . .
C43 C 0.7210(3) 0.16611(8) 1.3027(3) 0.0592(8) Uani 1 1 d . . . . .
H43 H 0.705777 0.140936 1.319560 0.071 Uiso 1 1 calc R U . . .
B2 B 0.1958(3) 0.28465(8) 1.1766(3) 0.0368(6) 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 0.0033 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'
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'
F F 0.0171 0.0103 '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'
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
C15 O1 C16 119.31(16) . . ?
C27 O2 C39 119.01(17) . . ?
C1 N1 C4 107.43(18) . . ?
C1 N1 B1 127.07(18) . . ?
C4 N1 B1 125.40(16) . . ?
C9 N2 C6 107.17(18) . . ?
C9 N2 B1 127.49(19) . . ?
C6 N2 B1 124.77(17) . . ?
C30 N3 C33 107.70(18) . . ?
C30 N3 B2 125.7(2) . . ?
C33 N3 B2 126.53(19) . . ?
C38 N4 C35 107.1(2) . . ?
C38 N4 B2 127.1(2) . . ?
C35 N4 B2 125.77(18) . . ?
C13 C12 C11 117.69(18) . . ?
C13 C12 C23 121.37(18) . . ?
C11 C12 C23 120.84(17) . . ?
C11 C10 C15 118.69(18) . . ?
C11 C10 C5 119.83(16) . . ?
C15 C10 C5 121.44(17) . . ?
C12 C11 C10 122.23(18) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C25 C24 C29 117.90(18) . . ?
C25 C24 C23 121.61(18) . . ?
C29 C24 C23 120.37(18) . . ?
O1 C15 C14 125.07(17) . . ?
O1 C15 C10 115.07(17) . . ?
C14 C15 C10 119.84(18) . . ?
C5 C4 N1 120.71(18) . . ?
C5 C4 C3 131.39(19) . . ?
N1 C4 C3 107.74(17) . . ?
C24 C29 C28 121.90(19) . . ?
C24 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C4 C5 C6 120.13(18) . . ?
C4 C5 C10 119.76(17) . . ?
C6 C5 C10 120.11(17) . . ?
C2 C3 C4 107.56(19) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N2 C6 C5 121.08(18) . . ?
N2 C6 C7 107.95(18) . . ?
C5 C6 C7 130.93(19) . . ?
C22 C17 C18 118.8(2) . . ?
C22 C17 C16 120.7(2) . . ?
C18 C17 C16 120.47(19) . . ?
C12 C13 C14 121.74(19) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C24 C25 C26 121.69(19) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C29 C28 C27 118.50(18) . . ?
C29 C28 C34 120.81(18) . . ?
C27 C28 C34 120.53(18) . . ?
N4 C35 C34 120.6(2) . . ?
N4 C35 C36 108.00(18) . . ?
C34 C35 C36 131.3(2) . . ?
C12 C23 C24 111.62(15) . . ?
C12 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C12 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C33 C34 C35 120.36(19) . . ?
C33 C34 C28 119.01(18) . . ?
C35 C34 C28 120.63(19) . . ?
C3 C2 C1 106.73(19) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
N3 C33 C34 120.43(18) . . ?
N3 C33 C32 107.54(19) . . ?
C34 C33 C32 132.0(2) . . ?
C15 C14 C13 119.70(19) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
O2 C27 C26 124.98(19) . . ?
O2 C27 C28 114.58(18) . . ?
C26 C27 C28 120.36(19) . . ?
C27 C26 C25 119.61(19) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N1 C1 C2 110.55(19) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C8 C7 C6 107.1(2) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C21 C22 C17 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
O1 C16 C17 105.99(17) . . ?
O1 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
O1 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C45 C40 C41 119.1(2) . . ?
C45 C40 C39 121.4(2) . . ?
C41 C40 C39 119.6(2) . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C31 C32 C33 107.6(2) . . ?
C31 C32 H32 126.2 . . ?
C33 C32 H32 126.2 . . ?
C37 C36 C35 107.4(2) . . ?
C37 C36 H36 126.3 . . ?
C35 C36 H36 126.3 . . ?
O2 C39 C40 106.42(18) . . ?
O2 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O2 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
N2 C9 C8 110.8(2) . . ?
N2 C9 H9 124.6 . . ?
C8 C9 H9 124.6 . . ?
N3 C30 C31 110.1(2) . . ?
N3 C30 H30 125.0 . . ?
C31 C30 H30 125.0 . . ?
C9 C8 C7 107.0(2) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C32 C31 C30 107.1(2) . . ?
C32 C31 H31 126.5 . . ?
C30 C31 H31 126.5 . . ?
C40 C45 C44 120.5(2) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
N4 C38 C37 110.6(2) . . ?
N4 C38 H38 124.7 . . ?
C37 C38 H38 124.7 . . ?
C36 C37 C38 107.0(2) . . ?
C36 C37 H37 126.5 . . ?
C38 C37 H37 126.5 . . ?
F1 B1 F2 109.58(18) . . ?
F1 B1 N1 111.43(18) . . ?
F2 B1 N1 108.97(17) . . ?
F1 B1 N2 111.32(17) . . ?
F2 B1 N2 109.87(18) . . ?
N1 B1 N2 105.59(17) . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
F3 B2 F4 110.4(2) . . ?
F3 B2 N3 110.1(2) . . ?
F4 B2 N3 109.2(2) . . ?
F3 B2 N4 109.4(2) . . ?
F4 B2 N4 111.6(2) . . ?
N3 B2 N4 106.05(18) . . ?
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
F1 B1 1.382(3) . ?
F2 B1 1.389(3) . ?
O1 C15 1.368(2) . ?
O1 C16 1.434(2) . ?
O2 C27 1.366(2) . ?
O2 C39 1.424(3) . ?
F3 B2 1.383(3) . ?
N1 C1 1.345(3) . ?
N1 C4 1.394(3) . ?
N1 B1 1.548(3) . ?
N2 C9 1.350(3) . ?
N2 C6 1.391(3) . ?
N2 B1 1.550(3) . ?
F4 B2 1.383(3) . ?
N3 C30 1.335(3) . ?
N3 C33 1.392(3) . ?
N3 B2 1.537(3) . ?
N4 C38 1.345(3) . ?
N4 C35 1.397(3) . ?
N4 B2 1.546(4) . ?
C12 C13 1.383(3) . ?
C12 C11 1.387(3) . ?
C12 C23 1.516(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.406(3) . ?
C10 C5 1.482(3) . ?
C11 H11 0.9300 . ?
C24 C25 1.389(3) . ?
C24 C29 1.391(3) . ?
C24 C23 1.517(3) . ?
C15 C14 1.381(3) . ?
C4 C5 1.394(3) . ?
C4 C3 1.418(3) . ?
C29 C28 1.398(3) . ?
C29 H29 0.9300 . ?
C5 C6 1.399(3) . ?
C3 C2 1.377(3) . ?
C3 H3 0.9300 . ?
C6 C7 1.413(3) . ?
C17 C22 1.392(3) . ?
C17 C18 1.392(3) . ?
C17 C16 1.503(3) . ?
C13 C14 1.395(3) . ?
C13 H13 0.9300 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9300 . ?
C28 C27 1.406(3) . ?
C28 C34 1.484(3) . ?
C35 C34 1.401(3) . ?
C35 C36 1.409(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C34 C33 1.396(3) . ?
C2 C1 1.402(3) . ?
C2 H2 0.9300 . ?
C33 C32 1.408(3) . ?
C14 H14 0.9300 . ?
C27 C26 1.382(3) . ?
C26 H26 0.9300 . ?
C1 H1 0.9300 . ?
C18 C19 1.373(3) . ?
C18 H18 0.9300 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9300 . ?
C22 C21 1.384(3) . ?
C22 H22 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C40 C45 1.378(3) . ?
C40 C41 1.394(3) . ?
C40 C39 1.505(3) . ?
C19 C20 1.399(4) . ?
C19 H19 0.9300 . ?
C32 C31 1.366(3) . ?
C32 H32 0.9300 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C9 C8 1.383(3) . ?
C9 H9 0.9300 . ?
C30 C31 1.398(4) . ?
C30 H30 0.9300 . ?
C8 H8 0.9300 . ?
C41 C42 1.372(4) . ?
C41 H41 0.9300 . ?
C21 C20 1.385(4) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C31 H31 0.9300 . ?
C45 C44 1.388(4) . ?
C45 H45 0.9300 . ?
C38 C37 1.394(4) . ?
C38 H38 0.9300 . ?
C37 H37 0.9300 . ?
C42 C43 1.364(5) . ?
C42 H42 0.9300 . ?
C44 C43 1.390(4) . ?
C44 H44 0.9300 . ?
C43 H43 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306263
