#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:59:33 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716358.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_7716358
loop_
_publ_author_name
'Sarkar, Abani'
'Behera, Kanhu Charan'
'Ravikanth, Mangalampalli'
_publ_section_title
;
 Synthesis and studies of covalently linked
 (BODIPY)₂-3-pyrrolyl BODIPY triads.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11543
_journal_page_last               11555
_journal_paper_doi               10.1039/d4dt01356e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C43 H28 B3 F6 N7'
_chemical_formula_sum            'C43 H28 B3 F6 N7'
_chemical_formula_weight         789.212
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-04-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-20 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.165(5)
_cell_angle_beta                 98.751(6)
_cell_angle_gamma                101.583(6)
_cell_formula_units_Z            2
_cell_length_a                   8.9117(14)
_cell_length_b                   12.6161(17)
_cell_length_c                   17.867(3)
_cell_measurement_reflns_used    8566
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.40
_cell_volume                     1819.4(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39010
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4855
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1630 before and 0.1042 after correction.
The Ratio of minimum to maximum transmission is 0.6514.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             808.612
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.6242
_refine_diff_density_min         -0.4895
_refine_diff_density_rms         0.1152
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.4947
_refine_ls_goodness_of_fit_ref   1.1420
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1420
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0912P)²+0.0602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3860
_reflns_number_total             6398
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01356e2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7716356--7716359.cif.'
_cod_database_code               7716358
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C15(H15), C14(H14), C23(H23), C22(H22), C18(H18), C12(H12), C30(H30),
 C34(H34), C7(H7), C11(H11), C19(H19), C20(H20), C37(H37), C27(H27), C31(H31),
 C33(H33), C8(H8), C3(H3), C26(H26), C38(H38), C39(H39), C41(H41), C43(H43),
 C9(H9), C42(H42), C1(H1), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
F4 F 0.6008(2) 0.58340(17) 0.40399(12) 0.0416(6) Uani 1.000000 .
F3 F 0.6755(2) 0.53578(17) 0.51306(13) 0.0412(6) Uani 1.000000 .
F5 F -0.3882(2) -0.12863(18) 0.09000(13) 0.0500(6) Uani 1.000000 .
F6 F -0.3466(3) -0.17485(18) -0.03636(13) 0.0494(6) Uani 1.000000 .
F2 F 1.7615(3) 1.57772(18) 0.77499(19) 0.0756(9) Uani 1.000000 .
F1 F 1.7950(3) 1.5167(2) 0.88065(16) 0.0825(9) Uani 1.000000 .
N3 N 0.6875(3) 0.7355(2) 0.53322(17) 0.0282(7) Uani 1.000000 .
N5 N 0.7212(3) 0.3973(2) 0.34846(16) 0.0324(7) Uani 1.000000 .
H5 H 0.6479(3) 0.4297(2) 0.36513(16) 0.0389(9) Uiso 1.000000 R
N4 N 0.8795(3) 0.6417(2) 0.46979(17) 0.0290(7) Uani 1.000000 .
N6 N -0.1946(3) 0.0096(2) 0.06357(17) 0.0341(8) Uani 1.000000 .
N1 N 1.7217(3) 1.3755(2) 0.74679(18) 0.0353(8) Uani 1.000000 .
N2 N 1.5309(4) 1.4758(2) 0.80332(18) 0.0372(8) Uani 1.000000 .
N7 N -0.1427(3) -0.1723(2) 0.06964(17) 0.0351(8) Uani 1.000000 .
C15 C 1.2945(4) 1.1016(3) 0.5982(2) 0.0298(9) Uani 1.000000 .
H15 H 1.3555(4) 1.1322(3) 0.5668(2) 0.0357(10) Uiso 1.000000 R
C16 C 0.9619(4) 0.8412(3) 0.5645(2) 0.0285(8) Uani 1.000000 .
C17 C 0.8050(4) 0.8368(3) 0.5738(2) 0.0284(8) Uani 1.000000 .
C21 C 0.9956(4) 0.7452(3) 0.5147(2) 0.0279(8) Uani 1.000000 .
C24 C 0.9517(4) 0.5644(3) 0.4287(2) 0.0286(8) Uani 1.000000 .
C13 C 1.0867(4) 0.9517(3) 0.6059(2) 0.0290(8) Uani 1.000000 .
C14 C 1.1795(4) 0.9987(3) 0.5614(2) 0.0310(9) Uani 1.000000 .
H14 H 1.1628(4) 0.9589(3) 0.5049(2) 0.0372(10) Uiso 1.000000 R
C29 C 0.5347(4) 0.2143(3) 0.2553(2) 0.0307(9) Uani 1.000000 .
C25 C 0.8808(4) 0.4499(3) 0.3738(2) 0.0312(9) Uani 1.000000 .
C23 C 1.1159(4) 0.6180(3) 0.4483(2) 0.0317(9) Uani 1.000000 .
H23 H 1.1936(4) 0.5830(3) 0.4283(2) 0.0381(10) Uiso 1.000000 R
C35 C 0.0646(4) 0.0076(3) 0.1299(2) 0.0324(9) Uani 1.000000 .
C22 C 1.1426(4) 0.7277(3) 0.5004(2) 0.0308(9) Uani 1.000000 .
H22 H 1.2420(4) 0.7831(3) 0.5232(2) 0.0369(10) Uiso 1.000000 R
C18 C 0.7353(4) 0.9218(3) 0.6134(2) 0.0346(9) Uani 1.000000 .
H18 H 0.7881(4) 0.9998(3) 0.6461(2) 0.0415(11) Uiso 1.000000 R
C36 C -0.0355(4) 0.0655(3) 0.1001(2) 0.0326(9) Uani 1.000000 .
C6 C 1.6019(4) 1.2745(3) 0.7107(2) 0.0318(9) Uani 1.000000 .
C28 C 0.6928(4) 0.2875(3) 0.2938(2) 0.0302(8) Uani 1.000000 .
C12 C 1.1126(4) 1.0120(3) 0.6881(2) 0.0338(9) Uani 1.000000 .
H12 H 1.0503(4) 0.9820(3) 0.7193(2) 0.0406(11) Uiso 1.000000 R
C32 C 0.2264(4) 0.0748(3) 0.1756(2) 0.0325(9) Uani 1.000000 .
C30 C 0.4027(4) 0.2547(3) 0.2701(2) 0.0330(9) Uani 1.000000 .
H30 H 0.4173(4) 0.3306(3) 0.3073(2) 0.0396(11) Uiso 1.000000 R
C10 C 1.3219(4) 1.1610(3) 0.6810(2) 0.0303(9) Uani 1.000000 .
C34 C 0.5089(4) 0.1016(3) 0.2023(2) 0.0357(9) Uani 1.000000 .
H34 H 0.5966(4) 0.0716(3) 0.1926(2) 0.0428(11) Uiso 1.000000 R
C7 C 1.6669(4) 1.1878(3) 0.6675(2) 0.0348(9) Uani 1.000000 .
H7 H 1.6119(4) 1.1095(3) 0.6369(2) 0.0418(11) Uiso 1.000000 R
C11 C 1.2284(4) 1.1157(3) 0.7254(2) 0.0339(9) Uani 1.000000 .
H11 H 1.2441(4) 1.1562(3) 0.7818(2) 0.0406(11) Uiso 1.000000 R
C4 C 1.4145(4) 1.3709(3) 0.7668(2) 0.0361(9) Uani 1.000000 .
C5 C 1.4483(4) 1.2716(3) 0.7213(2) 0.0307(9) Uani 1.000000 .
C19 C 0.5747(4) 0.8709(3) 0.5961(2) 0.0364(9) Uani 1.000000 .
H19 H 0.4971(4) 0.9075(3) 0.6146(2) 0.0437(11) Uiso 1.000000 R
C20 C 0.5489(4) 0.7562(3) 0.5466(2) 0.0343(9) Uani 1.000000 .
H20 H 0.4493(4) 0.7009(3) 0.5254(2) 0.0411(11) Uiso 1.000000 R
C37 C -0.0087(4) 0.1782(3) 0.0974(2) 0.0360(9) Uani 1.000000 .
H37 H 0.0890(4) 0.2356(3) 0.1166(2) 0.0431(11) Uiso 1.000000 R
C27 C 0.8384(4) 0.2693(3) 0.2842(2) 0.0372(9) Uani 1.000000 .
H27 H 0.8557(4) 0.2005(3) 0.2500(2) 0.0446(11) Uiso 1.000000 R
C31 C 0.2521(4) 0.1863(3) 0.2315(2) 0.0352(9) Uani 1.000000 .
H31 H 0.1646(4) 0.2154(3) 0.2431(2) 0.0423(11) Uiso 1.000000 R
C33 C 0.3587(4) 0.0322(3) 0.1633(2) 0.0349(9) Uani 1.000000 .
H33 H 0.3445(4) -0.0449(3) 0.1280(2) 0.0418(11) Uiso 1.000000 R
C8 C 1.8245(4) 1.2373(3) 0.6778(2) 0.0394(10) Uani 1.000000 .
H8 H 1.8987(4) 1.2000(3) 0.6557(2) 0.0473(12) Uiso 1.000000 R
C3 C 1.2709(4) 1.3934(3) 0.7804(2) 0.0411(10) Uani 1.000000 .
H3 H 1.1711(4) 1.3384(3) 0.7626(2) 0.0494(12) Uiso 1.000000 R
C26 C 0.9547(4) 0.3690(3) 0.3333(2) 0.0351(9) Uani 1.000000 .
H26 H 1.0649(4) 0.3801(3) 0.3383(2) 0.0421(11) Uiso 1.000000 R
C38 C -0.1488(5) 0.1897(3) 0.0621(2) 0.0400(10) Uani 1.000000 .
H38 H -0.1663(5) 0.2570(3) 0.0531(2) 0.0480(12) Uiso 1.000000 R
C39 C -0.2605(5) 0.0858(3) 0.0421(2) 0.0406(10) Uani 1.000000 .
H39 H -0.3682(5) 0.0706(3) 0.0167(2) 0.0488(12) Uiso 1.000000 R
C40 C 0.0104(4) -0.1110(3) 0.1149(2) 0.0356(9) Uani 1.000000 .
C41 C 0.0845(5) -0.1914(3) 0.1334(2) 0.0406(10) Uani 1.000000 .
H41 H 0.1883(5) -0.1740(3) 0.1649(2) 0.0488(12) Uiso 1.000000 R
C43 C -0.1591(5) -0.2849(3) 0.0596(2) 0.0431(10) Uani 1.000000 .
H43 H -0.2519(5) -0.3452(3) 0.0307(2) 0.0517(12) Uiso 1.000000 R
C9 C 1.8539(4) 1.3532(3) 0.7270(2) 0.0382(10) Uani 1.000000 .
H9 H 1.9536(4) 1.4082(3) 0.7440(2) 0.0458(11) Uiso 1.000000 R
C42 C -0.0197(5) -0.3001(3) 0.0977(2) 0.0472(11) Uani 1.000000 .
H42 H -0.0006(5) -0.3711(3) 0.0987(2) 0.0567(13) Uiso 1.000000 R
C1 C 1.4626(5) 1.5567(3) 0.8376(2) 0.0474(11) Uani 1.000000 .
H1 H 1.5163(5) 1.6356(3) 0.8672(2) 0.0568(13) Uiso 1.000000 R
C2 C 1.3008(5) 1.5096(3) 0.8242(3) 0.0490(11) Uani 1.000000 .
H2 H 1.2260(5) 1.5499(3) 0.8418(3) 0.0588(13) Uiso 1.000000 R
B2 B 0.7054(5) 0.6203(3) 0.4796(3) 0.0309(10) Uani 1.000000 .
B3 B -0.2755(5) -0.1196(4) 0.0450(3) 0.0372(11) Uani 1.000000 .
B1 B 1.7083(6) 1.4910(4) 0.8025(3) 0.0469(13) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C20 N3 C17 108.1(3) . . ?
B2 N3 C17 127.2(3) . . ?
B2 N3 C20 124.7(3) . . ?
C25 N5 H5 124.69(19) . . ?
C28 N5 H5 124.69(19) . . ?
C28 N5 C25 110.6(3) . . ?
C24 N4 C21 107.8(3) . . ?
B2 N4 C21 122.9(3) . . ?
B2 N4 C24 128.6(3) . . ?
C39 N6 C36 107.4(3) . . ?
B3 N6 C36 125.9(3) . . ?
B3 N6 C39 126.5(3) . . ?
C9 N1 C6 107.9(3) . . ?
B1 N1 C6 126.3(3) . . ?
B1 N1 C9 125.7(3) . . ?
C1 N2 C4 107.9(3) . . ?
B1 N2 C4 124.6(3) . . ?
B1 N2 C1 127.5(3) . . ?
C43 N7 C40 107.7(3) . . ?
B3 N7 C40 126.3(3) . . ?
B3 N7 C43 125.6(3) . . ?
C14 C15 H15 119.8(2) . . ?
C10 C15 H15 119.8(2) . . ?
C10 C15 C14 120.4(3) . . ?
C21 C16 C17 120.1(3) . . ?
C13 C16 C17 119.2(3) . . ?
C13 C16 C21 120.6(3) . . ?
C16 C17 N3 119.5(3) . . ?
C18 C17 N3 108.0(3) . . ?
C18 C17 C16 132.3(3) . . ?
C16 C21 N4 122.6(3) . . ?
C22 C21 N4 107.6(3) . . ?
C22 C21 C16 129.7(3) . . ?
C25 C24 N4 127.8(3) . . ?
C23 C24 N4 108.5(3) . . ?
C23 C24 C25 123.7(3) . . ?
C14 C13 C16 120.1(3) . . ?
C12 C13 C16 121.7(3) . . ?
C12 C13 C14 118.2(3) . . ?
C13 C14 C15 121.2(3) . . ?
H14 C14 C15 119.4(2) . . ?
H14 C14 C13 119.4(2) . . ?
C30 C29 C28 121.1(3) . . ?
C34 C29 C28 121.1(3) . . ?
C34 C29 C30 117.8(3) . . ?
C24 C25 N5 125.7(3) . . ?
C26 C25 N5 106.3(3) . . ?
C26 C25 C24 128.1(3) . . ?
H23 C23 C24 125.9(2) . . ?
C22 C23 C24 108.3(3) . . ?
C22 C23 H23 125.9(2) . . ?
C32 C35 C36 118.1(3) . . ?
C40 C35 C36 119.9(3) . . ?
C40 C35 C32 122.0(3) . . ?
C23 C22 C21 107.8(3) . . ?
H22 C22 C21 126.12(19) . . ?
H22 C22 C23 126.1(2) . . ?
H18 C18 C17 126.3(2) . . ?
C19 C18 C17 107.4(3) . . ?
C19 C18 H18 126.3(2) . . ?
C35 C36 N6 120.7(3) . . ?
C37 C36 N6 107.1(3) . . ?
C37 C36 C35 132.2(3) . . ?
C7 C6 N1 107.6(3) . . ?
C5 C6 N1 120.7(3) . . ?
C5 C6 C7 131.6(3) . . ?
C29 C28 N5 122.1(3) . . ?
C27 C28 N5 106.8(3) . . ?
C27 C28 C29 131.1(3) . . ?
H12 C12 C13 119.6(2) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6(2) . . ?
C31 C32 C35 119.7(3) . . ?
C33 C32 C35 122.4(3) . . ?
C33 C32 C31 117.9(3) . . ?
H30 C30 C29 119.4(2) . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30 119.4(2) . . ?
C11 C10 C15 118.7(3) . . ?
C5 C10 C15 120.5(3) . . ?
C5 C10 C11 120.8(3) . . ?
H34 C34 C29 119.2(2) . . ?
C33 C34 C29 121.5(3) . . ?
C33 C34 H34 119.2(2) . . ?
H7 C7 C6 126.2(2) . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 H7 126.2(2) . . ?
C10 C11 C12 120.7(3) . . ?
H11 C11 C12 119.7(2) . . ?
H11 C11 C10 119.7(2) . . ?
C5 C4 N2 121.4(3) . . ?
C3 C4 N2 107.2(3) . . ?
C3 C4 C5 131.2(3) . . ?
C10 C5 C6 119.1(3) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 C10 120.7(3) . . ?
H19 C19 C18 126.5(2) . . ?
C20 C19 C18 107.0(3) . . ?
C20 C19 H19 126.5(2) . . ?
C19 C20 N3 109.6(3) . . ?
H20 C20 N3 125.22(19) . . ?
H20 C20 C19 125.2(2) . . ?
H37 C37 C36 126.2(2) . . ?
C38 C37 C36 107.6(3) . . ?
C38 C37 H37 126.2(2) . . ?
H27 C27 C28 125.8(2) . . ?
C26 C27 C28 108.4(3) . . ?
C26 C27 H27 125.8(2) . . ?
C30 C31 C32 121.0(4) . . ?
H31 C31 C32 119.5(2) . . ?
H31 C31 C30 119.5(2) . . ?
C34 C33 C32 120.5(3) . . ?
H33 C33 C32 119.8(2) . . ?
H33 C33 C34 119.8(2) . . ?
H8 C8 C7 126.7(2) . . ?
C9 C8 C7 106.5(3) . . ?
C9 C8 H8 126.7(2) . . ?
H3 C3 C4 126.2(2) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 H3 126.2(2) . . ?
C27 C26 C25 108.0(3) . . ?
H26 C26 C25 126.0(2) . . ?
H26 C26 C27 126.0(2) . . ?
H38 C38 C37 126.2(2) . . ?
C39 C38 C37 107.7(4) . . ?
C39 C38 H38 126.2(2) . . ?
C38 C39 N6 110.2(4) . . ?
H39 C39 N6 124.9(2) . . ?
H39 C39 C38 124.9(2) . . ?
C35 C40 N7 120.3(3) . . ?
C41 C40 N7 107.2(3) . . ?
C41 C40 C35 132.4(4) . . ?
H41 C41 C40 125.9(2) . . ?
C42 C41 C40 108.2(4) . . ?
C42 C41 H41 125.9(2) . . ?
H43 C43 N7 124.8(2) . . ?
C42 C43 N7 110.4(3) . . ?
C42 C43 H43 124.8(2) . . ?
C8 C9 N1 110.4(3) . . ?
H9 C9 N1 124.8(2) . . ?
H9 C9 C8 124.8(2) . . ?
C43 C42 C41 106.5(4) . . ?
H42 C42 C41 126.8(2) . . ?
H42 C42 C43 126.8(2) . . ?
H1 C1 N2 124.7(2) . . ?
C2 C1 N2 110.5(3) . . ?
C2 C1 H1 124.7(2) . . ?
C1 C2 C3 106.6(4) . . ?
H2 C2 C3 126.7(2) . . ?
H2 C2 C1 126.7(2) . . ?
F3 B2 F4 108.7(3) . . ?
N3 B2 F4 109.4(3) . . ?
N3 B2 F3 112.1(3) . . ?
N4 B2 F4 110.2(3) . . ?
N4 B2 F3 109.4(3) . . ?
N4 B2 N3 107.0(3) . . ?
F6 B3 F5 109.1(3) . . ?
N6 B3 F5 109.9(3) . . ?
N6 B3 F6 110.9(3) . . ?
N7 B3 F5 110.9(3) . . ?
N7 B3 F6 110.5(3) . . ?
N7 B3 N6 105.5(3) . . ?
F1 B1 F2 109.5(3) . . ?
N1 B1 F2 110.8(4) . . ?
N1 B1 F1 110.0(4) . . ?
N2 B1 F2 110.8(4) . . ?
N2 B1 F1 109.2(4) . . ?
N2 B1 N1 106.5(3) . . ?
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
F4 B2 1.401(5) . ?
F3 B2 1.377(4) . ?
F5 B3 1.387(5) . ?
F6 B3 1.383(5) . ?
F2 B1 1.365(5) . ?
F1 B1 1.393(6) . ?
N3 C17 1.382(4) . ?
N3 C20 1.353(4) . ?
N3 B2 1.525(5) . ?
N5 H5 0.8800 . ?
N5 C25 1.381(4) . ?
N5 C28 1.370(4) . ?
N4 C21 1.404(4) . ?
N4 C24 1.361(4) . ?
N4 B2 1.567(5) . ?
N6 C36 1.401(4) . ?
N6 C39 1.344(5) . ?
N6 B3 1.551(5) . ?
N1 C6 1.382(4) . ?
N1 C9 1.338(5) . ?
N1 B1 1.526(5) . ?
N2 C4 1.398(4) . ?
N2 C1 1.327(5) . ?
N2 B1 1.557(5) . ?
N7 C40 1.402(4) . ?
N7 C43 1.349(4) . ?
N7 B3 1.541(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(4) . ?
C15 C10 1.392(5) . ?
C16 C17 1.425(5) . ?
C16 C21 1.379(5) . ?
C16 C13 1.487(4) . ?
C17 C18 1.401(5) . ?
C21 C22 1.419(5) . ?
C24 C25 1.418(4) . ?
C24 C23 1.422(4) . ?
C13 C14 1.402(5) . ?
C13 C12 1.385(5) . ?
C14 H14 0.9500 . ?
C29 C28 1.448(5) . ?
C29 C30 1.402(5) . ?
C29 C34 1.391(5) . ?
C25 C26 1.398(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.355(5) . ?
C35 C36 1.405(5) . ?
C35 C32 1.478(5) . ?
C35 C40 1.402(5) . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C36 C37 1.410(5) . ?
C6 C7 1.411(5) . ?
C6 C5 1.405(5) . ?
C28 C27 1.389(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(4) . ?
C32 C31 1.398(5) . ?
C32 C33 1.410(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C10 C11 1.394(5) . ?
C10 C5 1.493(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.382(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(5) . ?
C11 H11 0.9500 . ?
C4 C5 1.383(5) . ?
C4 C3 1.406(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C20 H20 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.366(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.392(5) . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.398(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.377(5) . ?
C26 H26 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.383(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.409(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.401(6) . ?
C9 H9 0.9500 . ?
C42 H42 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.397(5) . ?
C2 H2 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
F4 B2 N3 C17 -126.4(3) . . . . ?
F4 B2 N3 C20 51.1(4) . . . . ?
F4 B2 N4 C21 128.0(3) . . . . ?
F4 B2 N4 C24 -62.6(4) . . . . ?
F3 B2 N3 C17 112.9(3) . . . . ?
F3 B2 N3 C20 -69.6(4) . . . . ?
F3 B2 N4 C21 -112.5(3) . . . . ?
F3 B2 N4 C24 56.9(4) . . . . ?
F5 B3 N6 C36 115.8(3) . . . . ?
F5 B3 N6 C39 -69.8(4) . . . . ?
F5 B3 N7 C40 -106.6(3) . . . . ?
F5 B3 N7 C43 65.0(4) . . . . ?
F6 B3 N6 C36 -123.4(3) . . . . ?
F6 B3 N6 C39 50.9(4) . . . . ?
F6 B3 N7 C40 132.2(3) . . . . ?
F6 B3 N7 C43 -56.2(4) . . . . ?
F2 B1 N1 C6 -126.2(3) . . . . ?
F2 B1 N1 C9 56.8(5) . . . . ?
F2 B1 N2 C4 127.3(3) . . . . ?
F2 B1 N2 C1 -52.8(5) . . . . ?
F1 B1 N1 C6 112.6(4) . . . . ?
F1 B1 N1 C9 -64.4(5) . . . . ?
F1 B1 N2 C4 -112.0(3) . . . . ?
F1 B1 N2 C1 67.9(4) . . . . ?
N3 C17 C16 C21 0.6(4) . . . . ?
N3 C17 C16 C13 177.8(3) . . . . ?
N3 C17 C18 C19 -0.2(3) . . . . ?
N3 C20 C19 C18 0.1(3) . . . . ?
N3 B2 N4 C21 9.2(4) . . . . ?
N3 B2 N4 C24 178.6(3) . . . . ?
N5 C25 C24 N4 3.7(5) . . . . ?
N5 C25 C24 C23 -174.9(3) . . . . ?
N5 C25 C26 C27 0.1(3) . . . . ?
N5 C28 C29 C30 2.7(4) . . . . ?
N5 C28 C29 C34 -177.6(3) . . . . ?
N5 C28 C27 C26 -0.2(3) . . . . ?
N4 C21 C16 C17 1.9(4) . . . . ?
N4 C21 C16 C13 -175.2(3) . . . . ?
N4 C21 C22 C23 0.4(3) . . . . ?
N4 C24 C25 C26 -178.0(4) . . . . ?
N4 C24 C23 C22 -0.6(3) . . . . ?
N6 C36 C35 C32 -173.5(3) . . . . ?
N6 C36 C35 C40 7.4(4) . . . . ?
N6 C36 C37 C38 1.5(3) . . . . ?
N6 C39 C38 C37 -0.1(4) . . . . ?
N6 B3 N7 C40 12.3(4) . . . . ?
N6 B3 N7 C43 -176.1(3) . . . . ?
N1 C6 C7 C8 -0.2(3) . . . . ?
N1 C6 C5 C10 179.8(3) . . . . ?
N1 C6 C5 C4 1.3(4) . . . . ?
N1 C9 C8 C7 0.0(4) . . . . ?
N1 B1 N2 C4 6.8(5) . . . . ?
N1 B1 N2 C1 -173.3(3) . . . . ?
N2 C4 C5 C6 -0.1(4) . . . . ?
N2 C4 C5 C10 -178.5(3) . . . . ?
N2 C4 C3 C2 0.1(4) . . . . ?
N2 C1 C2 C3 1.0(4) . . . . ?
N7 C40 C35 C36 0.7(4) . . . . ?
N7 C40 C35 C32 -178.4(3) . . . . ?
N7 C40 C41 C42 1.9(3) . . . . ?
N7 C43 C42 C41 0.9(4) . . . . ?
C15 C14 C13 C16 179.2(3) . . . . ?
C15 C14 C13 C12 0.5(4) . . . . ?
C15 C10 C11 C12 1.4(4) . . . . ?
C15 C10 C5 C6 -53.1(4) . . . . ?
C15 C10 C5 C4 125.3(4) . . . . ?
C16 C17 C18 C19 174.3(5) . . . . ?
C16 C21 C22 C23 178.3(4) . . . . ?
C16 C13 C12 C11 -179.2(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C24 C25 C26 C27 -178.5(4) . . . . ?
C13 C12 C11 C10 -0.4(4) . . . . ?
C29 C28 C27 C26 177.7(4) . . . . ?
C29 C30 C31 C32 -0.8(4) . . . . ?
C29 C34 C33 C32 0.9(4) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C35 C36 C37 C38 -179.5(4) . . . . ?
C35 C32 C31 C30 -174.6(3) . . . . ?
C35 C32 C33 C34 174.5(3) . . . . ?
C35 C40 C41 C42 -174.3(4) . . . . ?
C36 C37 C38 C39 -0.9(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C6 C5 C10 C11 127.4(3) . . . . ?
C6 C5 C4 C3 173.5(4) . . . . ?
C12 C11 C10 C5 -179.1(3) . . . . ?
C10 C5 C4 C3 -4.9(5) . . . . ?
C4 C3 C2 C1 -0.6(4) . . . . ?
C40 C41 C42 C43 -1.8(4) . . . . ?
