#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:37:58 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257883 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059844.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_7059844
loop_
_publ_author_name
'Maity, Apurba'
'Sarkar, Anirban'
'Bhaktha B. N, Shivakiran'
'Patra, Sanjib K.'
_publ_section_title
;
 Design and synthesis of perfluoroalkyl decorated BODIPY dye for random
 laser action in a microfluidic device
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14650
_journal_page_last               14661
_journal_paper_doi               10.1039/D0NJ03108A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C40 H31 B F16 N2 O2'
_chemical_formula_sum            'C40 H31 B F16 N2 O2'
_chemical_formula_weight         886.503
_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
_audit_creation_date             2020-06-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                119.059(2)
_cell_angle_beta                 101.268(2)
_cell_angle_gamma                94.837(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1085(10)
_cell_length_b                   13.8332(11)
_cell_length_c                   13.9870(11)
_cell_measurement_reflns_used    7122
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.36
_cell_volume                     1964.0(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9889
_diffrn_measured_fraction_theta_max 0.9513
_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  0.0410
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.9889
_diffrn_reflns_Laue_measured_fraction_max 0.9513
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25508
_diffrn_reflns_point_group_measured_fraction_full 0.9889
_diffrn_reflns_point_group_measured_fraction_max 0.9513
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             900.809
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.4482
_refine_diff_density_min         -0.3996
_refine_diff_density_rms         0.0956
_refine_ls_d_res_high            0.7733
_refine_ls_d_res_low             11.9632
_refine_ls_goodness_of_fit_ref   1.0472
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0472
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+3.2887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6212
_reflns_number_total             8463
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj03108a2.cif
_cod_data_source_block           FBDP2
_cod_depositor_comments
;Adding full bibliography for 7059843--7059844.cif.

 Adding full bibliography for 7059843--7059844.cif.
;
_cod_database_code               7059844
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C35(H35), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31a,H31b), C36(H36a,H36b)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C16(H16a,H16b,H16c), C21(H21a,H21b,H21c),
 C22(H22a,H22b,H22c)
;
_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
F1 F 0.59316(16) 0.37579(16) 0.06925(15) 0.0464(5) Uani 1.000000 .
O1 O 0.64882(14) 0.60968(14) 0.34920(15) 0.0185(4) Uani 1.000000 .
N1 N 0.81909(17) 0.76071(18) 0.40817(18) 0.0172(4) Uani 1.000000 .
C1 C 0.9405(2) 0.7800(2) 0.4351(2) 0.0177(5) Uani 1.000000 .
B1 B 0.7397(2) 0.6955(2) 0.4444(2) 0.0169(6) Uani 1.000000 .
F2 F 0.52654(16) 0.53148(15) 0.12411(15) 0.0390(5) Uani 1.000000 .
O2 O 0.68131(14) 0.77090(14) 0.52147(14) 0.0175(4) Uani 1.000000 .
N2 N 0.82335(17) 0.64802(17) 0.50354(18) 0.0169(4) Uani 1.000000 .
C2 C 0.9784(2) 0.8447(2) 0.3889(2) 0.0210(5) Uani 1.000000 .
F3 F 0.51207(15) 0.36090(15) 0.24219(16) 0.0374(4) Uani 1.000000 .
C3 C 0.8792(2) 0.8623(2) 0.3352(2) 0.0219(6) Uani 1.000000 .
F4 F 0.42135(13) 0.49409(13) 0.25386(14) 0.0298(4) Uani 1.000000 .
C4 C 0.7822(2) 0.8103(2) 0.3494(2) 0.0202(5) Uani 1.000000 .
F5 F 0.39989(15) 0.22359(15) 0.02788(16) 0.0418(5) Uani 1.000000 .
C5 C 0.6594(2) 0.8133(2) 0.3096(2) 0.0268(6) Uani 1.000000 .
H5a H 0.6103(3) 0.7463(8) 0.2941(16) 0.0401(9) Uiso 1.000000 GR
H5b H 0.6406(5) 0.8788(9) 0.3675(7) 0.0401(9) Uiso 1.000000 GR
H5c H 0.6484(4) 0.8168(17) 0.2416(9) 0.0401(9) Uiso 1.000000 GR
F6 F 0.33896(15) 0.35976(16) 0.01045(14) 0.0389(4) Uani 1.000000 .
C6 C 1.0969(2) 0.8873(2) 0.3900(3) 0.0276(6) Uani 1.000000 .
H6a H 1.1424(6) 0.9365(14) 0.4672(3) 0.0413(9) Uiso 1.000000 GR
H6b H 1.1324(7) 0.8244(3) 0.3529(15) 0.0413(9) Uiso 1.000000 GR
H6c H 1.0919(3) 0.9282(15) 0.3507(15) 0.0413(9) Uiso 1.000000 GR
F7 F 0.17601(14) 0.22378(15) 0.02270(15) 0.0364(4) Uani 1.000000 .
C7 C 0.8711(2) 0.9224(2) 0.2759(2) 0.0250(6) Uani 1.000000 .
F8 F 0.28039(16) 0.26309(17) 0.18756(17) 0.0459(5) Uani 1.000000 .
C8 C 0.8605(3) 0.9718(2) 0.2253(2) 0.0279(6) Uani 1.000000 .
F9 F 0.75756(15) 1.04119(13) 0.77171(14) 0.0350(4) Uani 1.000000 .
C9 C 0.8412(3) 1.0293(2) 0.1627(2) 0.0273(6) Uani 1.000000 .
F10 F 0.65237(14) 0.98468(14) 0.60056(15) 0.0309(4) Uani 1.000000 .
C10 C 0.9315(3) 1.0696(2) 0.1337(3) 0.0314(7) Uani 1.000000 .
H10 H 1.0055(3) 1.0600(2) 0.1551(3) 0.0376(8) Uiso 1.000000 R
F11 F 0.60858(15) 0.91695(16) 0.80187(14) 0.0362(4) Uani 1.000000 .
C11 C 0.9098(3) 1.1242(3) 0.0726(3) 0.0376(8) Uani 1.000000 .
H11 H 0.9697(3) 1.1511(3) 0.0534(3) 0.0451(9) Uiso 1.000000 R
F12 F 0.52959(16) 1.02205(15) 0.74477(17) 0.0436(5) Uani 1.000000 .
C12 C 0.8008(3) 1.1385(3) 0.0406(3) 0.0378(8) Uani 1.000000 .
H12 H 0.7872(3) 1.1751(3) -0.0001(3) 0.0453(9) Uiso 1.000000 R
F13 F 0.51239(13) 0.73167(13) 0.61423(14) 0.0272(4) Uani 1.000000 .
C13 C 0.7107(3) 1.0985(3) 0.0689(2) 0.0345(7) Uani 1.000000 .
H13 H 0.6369(3) 1.1084(3) 0.0471(2) 0.0413(8) Uiso 1.000000 R
F14 F 0.38666(14) 0.83582(16) 0.66664(15) 0.0358(4) Uani 1.000000 .
C14 C 0.7307(3) 1.0441(2) 0.1292(2) 0.0301(6) Uani 1.000000 .
H14 H 0.6701(3) 1.0172(2) 0.1477(2) 0.0362(8) Uiso 1.000000 R
F15 F 0.35614(14) 0.71143(16) 0.44031(15) 0.0390(4) Uani 1.000000 .
C15 C 1.0021(2) 0.7401(2) 0.4992(2) 0.0188(5) Uani 1.000000 .
F16 F 0.39079(16) 0.89408(18) 0.51085(18) 0.0464(5) Uani 1.000000 .
C16 C 1.1310(2) 0.7642(2) 0.5297(3) 0.0267(6) Uani 1.000000 .
H16a H 1.1565(2) 0.7707(16) 0.4719(9) 0.0400(9) Uiso 1.000000 GR
H16b H 1.1609(2) 0.8338(9) 0.6012(8) 0.0400(9) Uiso 1.000000 GR
H16c H 1.1582(2) 0.7037(8) 0.5357(16) 0.0400(9) Uiso 1.000000 GR
C17 C 0.9443(2) 0.6773(2) 0.5363(2) 0.0186(5) Uani 1.000000 .
C18 C 0.9863(2) 0.6341(2) 0.6066(2) 0.0196(5) Uani 1.000000 .
C19 C 0.8892(2) 0.5799(2) 0.6158(2) 0.0187(5) Uani 1.000000 .
C20 C 0.7904(2) 0.5887(2) 0.5505(2) 0.0178(5) Uani 1.000000 .
C21 C 0.6677(2) 0.5395(2) 0.5318(2) 0.0244(6) Uani 1.000000 .
H21a H 0.6234(4) 0.5973(4) 0.5483(16) 0.0366(9) Uiso 1.000000 GR
H21b H 0.6368(5) 0.4796(11) 0.4541(5) 0.0366(9) Uiso 1.000000 GR
H21c H 0.6642(3) 0.5101(15) 0.5811(12) 0.0366(9) Uiso 1.000000 GR
C22 C 1.1065(2) 0.6406(2) 0.6642(2) 0.0238(6) Uani 1.000000 .
H22a H 1.1048(2) 0.6100(15) 0.7126(13) 0.0358(9) Uiso 1.000000 GR
H22b H 1.1450(6) 0.5979(13) 0.6081(2) 0.0358(9) Uiso 1.000000 GR
H22c H 1.1470(5) 0.7181(3) 0.7090(13) 0.0358(9) Uiso 1.000000 GR
C23 C 0.8899(2) 0.5253(2) 0.6802(2) 0.0212(5) Uani 1.000000 .
C24 C 0.8944(2) 0.4802(2) 0.7353(2) 0.0224(6) Uani 1.000000 .
C25 C 0.9041(2) 0.4243(2) 0.7992(2) 0.0219(5) Uani 1.000000 .
C26 C 1.0121(2) 0.4078(2) 0.8392(2) 0.0253(6) Uani 1.000000 .
H26 H 1.0765(2) 0.4341(2) 0.8249(2) 0.0304(7) Uiso 1.000000 R
C27 C 1.0238(3) 0.3527(2) 0.8995(2) 0.0307(6) Uani 1.000000 .
H27 H 1.0957(3) 0.3416(2) 0.9252(2) 0.0369(8) Uiso 1.000000 R
C28 C 0.9280(3) 0.3141(3) 0.9216(3) 0.0352(7) Uani 1.000000 .
H28 H 0.9358(3) 0.2770(3) 0.9622(3) 0.0422(9) Uiso 1.000000 R
C29 C 0.8208(3) 0.3305(3) 0.8836(3) 0.0330(7) Uani 1.000000 .
H29 H 0.7571(3) 0.3050(3) 0.8994(3) 0.0396(8) Uiso 1.000000 R
C30 C 0.8082(2) 0.3848(2) 0.8221(2) 0.0262(6) Uani 1.000000 .
H30 H 0.7359(2) 0.3949(2) 0.7960(2) 0.0315(7) Uiso 1.000000 R
C31 C 0.6761(2) 0.5240(2) 0.2556(2) 0.0265(6) Uani 1.000000 .
H31a H 0.7330(2) 0.5563(2) 0.2333(2) 0.0318(7) Uiso 1.000000 R
H31b H 0.7080(2) 0.4718(2) 0.2751(2) 0.0318(7) Uiso 1.000000 R
C32 C 0.5674(2) 0.4621(2) 0.1588(2) 0.0263(6) Uani 1.000000 .
C33 C 0.4676(2) 0.4104(2) 0.1849(2) 0.0213(5) Uani 1.000000 .
C34 C 0.3669(2) 0.3219(2) 0.0831(2) 0.0254(6) Uani 1.000000 .
C35 C 0.2578(2) 0.3029(2) 0.1169(2) 0.0274(6) Uani 1.000000 .
H35 H 0.2309(2) 0.3737(2) 0.1536(2) 0.0329(7) Uiso 1.000000 R
C36 C 0.7487(2) 0.8564(2) 0.6300(2) 0.0206(5) Uani 1.000000 .
H36a H 0.7632(2) 0.8265(2) 0.6801(2) 0.0247(6) Uiso 1.000000 R
H36b H 0.8221(2) 0.8848(2) 0.6250(2) 0.0247(6) Uiso 1.000000 R
C37 C 0.6842(2) 0.9508(2) 0.6762(2) 0.0239(6) Uani 1.000000 .
C38 C 0.5754(2) 0.9287(2) 0.7114(2) 0.0264(6) Uani 1.000000 .
C39 C 0.4782(2) 0.8251(2) 0.6226(2) 0.0234(6) Uani 1.000000 .
C40 C 0.4388(2) 0.8072(3) 0.5035(3) 0.0290(6) Uani 1.000000 .
H40 H 0.5035(2) 0.8015(3) 0.4697(3) 0.0348(8) Uiso 1.000000 R
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
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'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 0.277599990368
'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 0.0030380000826
'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'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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 -11.5290002823
'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
C31 O1 B1 119.6(2) . . ?
B1 N1 C1 125.9(2) . . ?
C4 N1 C1 108.7(2) . . ?
C4 N1 B1 125.4(2) . . ?
C2 C1 N1 107.9(2) . . ?
C15 C1 N1 120.9(2) . . ?
C15 C1 C2 131.2(2) . . ?
N1 B1 O1 111.8(2) . . ?
O2 B1 O1 104.67(19) . . ?
O2 B1 N1 110.7(2) . . ?
N2 B1 O1 113.7(2) . . ?
N2 B1 N1 105.07(19) . . ?
N2 B1 O2 111.1(2) . . ?
C36 O2 B1 117.66(19) . . ?
C17 N2 B1 126.12(19) . . ?
C20 N2 B1 124.4(2) . . ?
C20 N2 C17 108.4(2) . . ?
C3 C2 C1 106.1(2) . . ?
C6 C2 C1 130.9(2) . . ?
C6 C2 C3 122.9(2) . . ?
C4 C3 C2 108.5(2) . . ?
C7 C3 C2 127.8(2) . . ?
C7 C3 C4 123.7(3) . . ?
C3 C4 N1 108.8(2) . . ?
C5 C4 N1 125.1(2) . . ?
C5 C4 C3 126.1(2) . . ?
H5a C5 C4 109.5 . . ?
H5b C5 C4 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C4 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 C2 109.5 . . ?
H6b C6 C2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C8 C7 C3 177.8(3) . . ?
C9 C8 C7 177.0(3) . . ?
C10 C9 C8 121.1(3) . . ?
C14 C9 C8 119.7(3) . . ?
C14 C9 C10 119.2(3) . . ?
H10 C10 C9 120.17(18) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.17(19) . . ?
H11 C11 C10 119.74(19) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.74(17) . . ?
H12 C12 C11 119.92(17) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.92(19) . . ?
H13 C13 C12 119.96(19) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.96(19) . . ?
C13 C14 C9 120.4(3) . . ?
H14 C14 C9 119.80(16) . . ?
H14 C14 C13 119.80(19) . . ?
C16 C15 C1 120.1(2) . . ?
C17 C15 C1 120.7(2) . . ?
C17 C15 C16 119.2(2) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C15 C17 N2 120.4(2) . . ?
C18 C17 N2 108.2(2) . . ?
C18 C17 C15 131.5(2) . . ?
C19 C18 C17 106.3(2) . . ?
C22 C18 C17 130.7(2) . . ?
C22 C18 C19 122.9(2) . . ?
C20 C19 C18 108.1(2) . . ?
C23 C19 C18 126.1(2) . . ?
C23 C19 C20 125.8(2) . . ?
C19 C20 N2 109.0(2) . . ?
C21 C20 N2 124.1(2) . . ?
C21 C20 C19 126.9(2) . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 C18 109.5 . . ?
H22b C22 C18 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C18 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C24 C23 C19 177.8(3) . . ?
C25 C24 C23 177.3(3) . . ?
C26 C25 C24 119.4(2) . . ?
C30 C25 C24 121.7(2) . . ?
C30 C25 C26 118.9(2) . . ?
H26 C26 C25 119.66(15) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.66(17) . . ?
H27 C27 C26 120.13(17) . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.13(17) . . ?
H28 C28 C27 119.82(17) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.82(17) . . ?
H29 C29 C28 119.90(17) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.90(17) . . ?
C29 C30 C25 120.1(3) . . ?
H30 C30 C25 119.96(16) . . ?
H30 C30 C29 119.96(17) . . ?
H31a C31 O1 109.99(13) . . ?
H31b C31 O1 109.99(14) . . ?
H31b C31 H31a 108.4 . . ?
C32 C31 O1 108.5(2) . . ?
C32 C31 H31a 109.99(15) . . ?
C32 C31 H31b 109.99(16) . . ?
F2 C32 F1 107.5(2) . . ?
C31 C32 F1 108.4(2) . . ?
C31 C32 F2 110.9(2) . . ?
C33 C32 F1 107.3(2) . . ?
C33 C32 F2 107.1(2) . . ?
C33 C32 C31 115.3(2) . . ?
F4 C33 F3 107.6(2) . . ?
C32 C33 F3 108.0(2) . . ?
C32 C33 F4 109.1(2) . . ?
C34 C33 F3 107.6(2) . . ?
C34 C33 F4 106.6(2) . . ?
C34 C33 C32 117.5(2) . . ?
F6 C34 F5 108.1(2) . . ?
C33 C34 F5 109.9(2) . . ?
C33 C34 F6 108.4(2) . . ?
C35 C34 F5 110.0(2) . . ?
C35 C34 F6 106.9(2) . . ?
C35 C34 C33 113.4(2) . . ?
F8 C35 F7 107.9(2) . . ?
C34 C35 F7 108.8(2) . . ?
C34 C35 F8 109.2(2) . . ?
H35 C35 F7 110.31(15) . . ?
H35 C35 F8 110.31(16) . . ?
H35 C35 C34 110.31(15) . . ?
H36a C36 O2 110.01(12) . . ?
H36b C36 O2 110.01(12) . . ?
H36b C36 H36a 108.4 . . ?
C37 C36 O2 108.4(2) . . ?
C37 C36 H36a 110.01(14) . . ?
C37 C36 H36b 110.01(13) . . ?
F10 C37 F9 107.0(2) . . ?
C36 C37 F9 108.0(2) . . ?
C36 C37 F10 110.3(2) . . ?
C38 C37 F9 105.8(2) . . ?
C38 C37 F10 107.1(2) . . ?
C38 C37 C36 118.0(2) . . ?
F12 C38 F11 107.6(2) . . ?
C37 C38 F11 108.2(2) . . ?
C37 C38 F12 107.5(2) . . ?
C39 C38 F11 107.0(2) . . ?
C39 C38 F12 107.8(2) . . ?
C39 C38 C37 118.4(2) . . ?
F14 C39 F13 106.8(2) . . ?
C38 C39 F13 108.0(2) . . ?
C38 C39 F14 106.6(2) . . ?
C40 C39 F13 108.7(2) . . ?
C40 C39 F14 108.6(2) . . ?
C40 C39 C38 117.6(2) . . ?
F16 C40 F15 108.0(2) . . ?
C39 C40 F15 107.3(2) . . ?
C39 C40 F16 108.4(2) . . ?
H40 C40 F15 110.99(15) . . ?
H40 C40 F16 110.99(15) . . ?
H40 C40 C39 110.99(14) . . ?
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 C32 1.362(3) . ?
O1 B1 1.437(3) . ?
O1 C31 1.399(3) . ?
N1 C1 1.412(3) . ?
N1 B1 1.576(3) . ?
N1 C4 1.343(3) . ?
C1 C2 1.428(3) . ?
C1 C15 1.397(4) . ?
B1 O2 1.442(3) . ?
B1 N2 1.566(3) . ?
F2 C32 1.357(3) . ?
O2 C36 1.406(3) . ?
N2 C17 1.406(3) . ?
N2 C20 1.355(3) . ?
C2 C3 1.392(4) . ?
C2 C6 1.499(3) . ?
F3 C33 1.351(3) . ?
C3 C4 1.422(3) . ?
C3 C7 1.429(4) . ?
F4 C33 1.349(3) . ?
C4 C5 1.494(4) . ?
F5 C34 1.341(3) . ?
C5 H5a 0.9600 . ?
C5 H5b 0.9600 . ?
C5 H5c 0.9600 . ?
F6 C34 1.354(3) . ?
C6 H6a 0.9600 . ?
C6 H6b 0.9600 . ?
C6 H6c 0.9600 . ?
F7 C35 1.349(3) . ?
C7 C8 1.197(4) . ?
F8 C35 1.343(3) . ?
C8 C9 1.442(4) . ?
F9 C37 1.365(3) . ?
C9 C10 1.400(4) . ?
C9 C14 1.396(4) . ?
F10 C37 1.357(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(4) . ?
F11 C38 1.343(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(5) . ?
F12 C38 1.352(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(5) . ?
F13 C39 1.349(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(4) . ?
F14 C39 1.354(3) . ?
C14 H14 0.9300 . ?
F15 C40 1.354(3) . ?
C15 C16 1.497(3) . ?
C15 C17 1.411(3) . ?
F16 C40 1.347(3) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C17 C18 1.418(4) . ?
C18 C19 1.402(3) . ?
C18 C22 1.491(4) . ?
C19 C20 1.409(4) . ?
C19 C23 1.429(3) . ?
C20 C21 1.498(3) . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C23 C24 1.200(4) . ?
C24 C25 1.434(4) . ?
C25 C26 1.401(4) . ?
C25 C30 1.399(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(4) . ?
C30 H30 0.9300 . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C31 C32 1.512(4) . ?
C32 C33 1.544(4) . ?
C33 C34 1.546(4) . ?
C34 C35 1.531(4) . ?
C35 H35 0.9800 . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
C36 C37 1.510(4) . ?
C37 C38 1.550(4) . ?
C38 C39 1.548(4) . ?
C39 C40 1.528(4) . ?
C40 H40 0.9800 . ?
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
F1 C32 C31 O1 -177.6(2) . . . . ?
F1 C32 C33 F3 77.8(2) . . . . ?
F1 C32 C33 F4 -165.6(2) . . . . ?
F1 C32 C33 C34 -44.1(3) . . . . ?
O1 B1 N1 C1 -129.4(2) . . . . ?
O1 B1 N1 C4 52.8(3) . . . . ?
O1 B1 O2 C36 172.14(17) . . . . ?
O1 B1 N2 C17 133.8(2) . . . . ?
O1 B1 N2 C20 -59.4(3) . . . . ?
O1 C31 C32 F2 64.6(2) . . . . ?
O1 C31 C32 C33 -57.3(2) . . . . ?
N1 C1 C2 C3 -0.2(2) . . . . ?
N1 C1 C2 C6 -178.9(2) . . . . ?
N1 C1 C15 C16 -178.2(2) . . . . ?
N1 C1 C15 C17 1.5(3) . . . . ?
N1 B1 O2 C36 -67.3(2) . . . . ?
N1 B1 N2 C17 11.3(3) . . . . ?
N1 B1 N2 C20 178.09(18) . . . . ?
N1 C4 C3 C2 -0.9(2) . . . . ?
N1 C4 C3 C7 179.7(2) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C1 C2 C3 C7 -179.9(2) . . . . ?
C1 C15 C17 N2 3.8(3) . . . . ?
C1 C15 C17 C18 -175.7(2) . . . . ?
B1 O2 C36 C37 156.7(2) . . . . ?
B1 N2 C17 C15 -11.3(3) . . . . ?
B1 N2 C17 C18 168.3(3) . . . . ?
B1 N2 C20 C19 -167.9(3) . . . . ?
B1 N2 C20 C21 13.2(3) . . . . ?
F2 C32 C33 F3 -167.0(2) . . . . ?
F2 C32 C33 F4 -50.3(2) . . . . ?
F2 C32 C33 C34 71.1(2) . . . . ?
O2 C36 C37 F9 -169.56(19) . . . . ?
O2 C36 C37 F10 -52.9(2) . . . . ?
O2 C36 C37 C38 70.6(2) . . . . ?
N2 C17 C15 C16 -176.4(2) . . . . ?
N2 C17 C18 C19 -0.4(2) . . . . ?
N2 C17 C18 C22 -179.97(19) . . . . ?
N2 C20 C19 C18 -1.2(2) . . . . ?
N2 C20 C19 C23 178.8(2) . . . . ?
C2 C3 C4 C5 177.1(2) . . . . ?
F3 C33 C32 C31 -43.1(2) . . . . ?
F3 C33 C34 F5 -47.9(2) . . . . ?
F3 C33 C34 F6 -165.8(2) . . . . ?
F3 C33 C34 C35 75.7(2) . . . . ?
F4 C33 C32 C31 73.6(2) . . . . ?
F4 C33 C34 F5 -163.1(2) . . . . ?
F4 C33 C34 F6 79.0(2) . . . . ?
F4 C33 C34 C35 -39.5(2) . . . . ?
F5 C34 C33 C32 74.2(2) . . . . ?
F5 C34 C35 F7 -55.8(2) . . . . ?
F5 C34 C35 F8 61.7(2) . . . . ?
F6 C34 C33 C32 -43.8(3) . . . . ?
F6 C34 C35 F7 61.3(2) . . . . ?
F6 C34 C35 F8 178.8(2) . . . . ?
F7 C35 C34 C33 -179.3(2) . . . . ?
F8 C35 C34 C33 -61.8(2) . . . . ?
C8 C9 C10 C11 179.6(3) . . . . ?
C8 C9 C14 C13 -179.7(3) . . . . ?
F9 C37 C38 F11 -54.2(2) . . . . ?
F9 C37 C38 F12 61.8(2) . . . . ?
F9 C37 C38 C39 -175.92(19) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C9 C14 C13 C12 0.3(3) . . . . ?
F10 C37 C38 F11 -168.0(2) . . . . ?
F10 C37 C38 F12 -52.0(2) . . . . ?
F10 C37 C38 C39 70.3(2) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
F11 C38 C37 C36 66.8(2) . . . . ?
F11 C38 C39 F13 -46.5(2) . . . . ?
F11 C38 C39 F14 68.0(2) . . . . ?
F11 C38 C39 C40 -169.9(2) . . . . ?
C11 C12 C13 C14 -0.0(4) . . . . ?
F12 C38 C37 C36 -177.2(2) . . . . ?
F12 C38 C39 F13 -162.0(2) . . . . ?
F12 C38 C39 F14 -47.5(2) . . . . ?
F12 C38 C39 C40 74.6(2) . . . . ?
F13 C39 C38 C37 75.8(2) . . . . ?
F13 C39 C40 F15 55.6(2) . . . . ?
F13 C39 C40 F16 172.0(2) . . . . ?
F14 C39 C38 C37 -169.7(2) . . . . ?
F14 C39 C40 F15 -60.3(2) . . . . ?
F14 C39 C40 F16 56.1(2) . . . . ?
F15 C40 C39 C38 178.6(2) . . . . ?
C15 C17 C18 C19 179.1(3) . . . . ?
C15 C17 C18 C22 -0.4(4) . . . . ?
F16 C40 C39 C38 -65.0(2) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C17 C18 C19 C23 -178.96(19) . . . . ?
C18 C19 C20 C21 177.6(2) . . . . ?
C24 C25 C26 C27 -179.1(3) . . . . ?
C24 C25 C30 C29 179.6(3) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C25 C30 C29 C28 -0.7(3) . . . . ?
C26 C27 C28 C29 -0.0(3) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C31 C32 C33 C34 -165.0(2) . . . . ?
C32 C33 C34 C35 -162.2(2) . . . . ?
C36 C37 C38 C39 -54.9(3) . . . . ?
C37 C38 C39 C40 -47.5(3) . . . . ?
