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#$Date: 2025-08-22 00:13:44 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060072.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_7060072
loop_
_publ_author_name
'Xie, Hao-Ran'
'Gu, Ya-Qi'
'Liu, Li'
'Dai, Jing-Cao'
_publ_section_title
;
 A H-aggregating fluorescent probe for recognizing both mercury and copper
 ions based on a dicarboxyl-pyridyl bifunctionalized difluoroboron
 dipyrromethene
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19713
_journal_page_last               19722
_journal_paper_doi               10.1039/D0NJ04124F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C34 H30 B F2 N3 O4'
_chemical_formula_weight         593.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-05-13 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                114.894(8)
_cell_angle_beta                 96.065(6)
_cell_angle_gamma                100.583(7)
_cell_formula_units_Z            2
_cell_length_a                   9.0378(7)
_cell_length_b                   13.0143(11)
_cell_length_c                   14.5111(11)
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5610
_cell_measurement_theta_min      3.1550
_cell_volume                     1489.5(2)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) 
(compiled Aug  2 2013,16:46:58) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) 
(compiled Aug  2 2013,16:46:58) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) 
(compiled Aug  2 2013,16:46:58) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.976
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9721
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.835
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ??Empirical??
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0707
_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)+(0.0872P)²+0.1364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.2124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2432
_reflns_number_total             5121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04124f2.cif
_cod_data_source_block           gyq_2
_cod_depositor_comments
'Adding full bibliography for 7060072--7060073.cif.'
_cod_database_code               7060072
_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   0.954
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
B B 0.3763(5) 0.5088(4) 0.1212(4) 0.0459(12) Uani 1 1 d . . . . .
F1 F 0.4832(3) 0.4446(2) 0.0919(2) 0.0680(8) Uani 1 1 d . . . . .
F2 F 0.2927(3) 0.4713(2) 0.17967(19) 0.0676(8) Uani 1 1 d . . . . .
N1 N 0.2899(5) 0.9433(3) -0.0565(4) 0.0687(11) Uani 1 1 d . . . . .
N2 N 0.4570(3) 0.6397(3) 0.1831(3) 0.0462(8) Uani 1 1 d . . . . .
N3 N 0.2681(3) 0.4936(3) 0.0244(2) 0.0446(8) Uani 1 1 d . . . . .
O1 O 0.7886(5) 0.9899(3) 0.4193(3) 0.1152(15) Uani 1 1 d . . . . .
O2 O 0.7060(4) 0.8634(3) 0.4784(2) 0.0869(12) Uani 1 1 d . . . . .
O3 O -0.0767(4) 0.2272(3) -0.2268(3) 0.0968(13) Uani 1 1 d . . . . .
O4 O -0.0430(3) 0.3535(2) -0.2925(2) 0.0686(9) Uani 1 1 d . . . . .
C1 C 0.1385(4) 0.5346(3) -0.0956(3) 0.0450(10) Uani 1 1 d . . . . .
C2 C 0.0974(5) 0.4144(3) -0.1264(3) 0.0494(10) Uani 1 1 d . . . . .
C3 C 0.1794(4) 0.3919(3) -0.0508(3) 0.0463(10) Uani 1 1 d . . . . .
C4 C 0.2491(4) 0.5834(3) -0.0006(3) 0.0412(9) Uani 1 1 d . . . . .
C5 C 0.5567(5) 0.6891(4) 0.2748(3) 0.0526(11) Uani 1 1 d . . . . .
C6 C 0.6082(5) 0.8109(3) 0.3054(3) 0.0550(11) Uani 1 1 d . . . . .
C7 C 0.5385(5) 0.8352(3) 0.2298(3) 0.0501(11) Uani 1 1 d . . . . .
C8 C 0.3369(4) 0.6976(3) 0.0618(3) 0.0430(10) Uani 1 1 d . . . . .
C9 C 0.4406(4) 0.7269(3) 0.1535(3) 0.0462(10) Uani 1 1 d . . . . .
C10 C 0.7111(6) 0.8978(4) 0.4058(4) 0.0685(14) Uani 1 1 d . . . . .
C11 C -0.0142(5) 0.3215(4) -0.2185(3) 0.0577(12) Uani 1 1 d . . . . .
C12 C 0.5652(5) 0.9529(4) 0.2315(4) 0.0709(14) Uani 1 1 d . . . . .
H12A H 0.5036 0.9468 0.1705 0.106 Uiso 1 1 calc R U . . .
H12B H 0.5373 1.0067 0.2921 0.106 Uiso 1 1 calc R U . . .
H12C H 0.6719 0.9807 0.2330 0.106 Uiso 1 1 calc R U . . .
C13 C 0.6078(5) 0.6185(4) 0.3246(4) 0.0693(14) Uani 1 1 d . . . . .
H13A H 0.6785 0.6697 0.3892 0.104 Uiso 1 1 calc R U . . .
H13B H 0.5201 0.5762 0.3373 0.104 Uiso 1 1 calc R U . . .
H13C H 0.6576 0.5642 0.2794 0.104 Uiso 1 1 calc R U . . .
C14 C 0.0788(5) 0.5966(4) -0.1511(3) 0.0585(12) Uani 1 1 d . . . . .
H14A H 0.1264 0.6790 -0.1130 0.088 Uiso 1 1 calc R U . . .
H14B H 0.1021 0.5674 -0.2192 0.088 Uiso 1 1 calc R U . . .
H14C H -0.0305 0.5834 -0.1569 0.088 Uiso 1 1 calc R U . . .
C15 C 0.1797(5) 0.2768(3) -0.0520(4) 0.0633(12) Uani 1 1 d . . . . .
H15A H 0.1084 0.2154 -0.1122 0.095 Uiso 1 1 calc R U . . .
H15B H 0.2811 0.2645 -0.0541 0.095 Uiso 1 1 calc R U . . .
H15C H 0.1499 0.2765 0.0094 0.095 Uiso 1 1 calc R U . . .
C16 C 0.2218(5) 0.9407(4) 0.0197(4) 0.0647(13) Uani 1 1 d . . . . .
H16A H 0.1599 0.9919 0.0448 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2377(5) 0.8666(4) 0.0640(3) 0.0561(11) Uani 1 1 d . . . . .
H17A H 0.1890 0.8692 0.1180 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3267(4) 0.7892(3) 0.0266(3) 0.0453(10) Uani 1 1 d . . . . .
C19 C 0.4005(4) 0.7932(3) -0.0505(3) 0.0508(11) Uani 1 1 d . . . . .
H19A H 0.4640 0.7438 -0.0767 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3789(5) 0.8719(4) -0.0884(4) 0.0633(13) Uani 1 1 d . . . . .
H20A H 0.4308 0.8742 -0.1398 0.076 Uiso 1 1 calc R U . . .
C21 C 0.7819(6) 0.8827(4) 0.6477(4) 0.0692(14) Uani 1 1 d . . . . .
C22 C 0.9131(6) 0.8991(5) 0.7158(4) 0.0853(16) Uani 1 1 d . . . . .
H22A H 1.0044 0.9502 0.7219 0.102 Uiso 1 1 calc R U . . .
C23 C 0.9071(9) 0.8384(7) 0.7753(5) 0.108(2) Uani 1 1 d . . . . .
H23A H 0.9951 0.8489 0.8211 0.129 Uiso 1 1 calc R U . . .
C24 C 0.7767(12) 0.7654(7) 0.7673(5) 0.110(2) Uani 1 1 d . . . . .
H24A H 0.7755 0.7246 0.8067 0.132 Uiso 1 1 calc R U . . .
C25 C 0.6470(8) 0.7495(5) 0.7034(5) 0.0951(18) Uani 1 1 d . . . . .
H25A H 0.5561 0.7001 0.7004 0.114 Uiso 1 1 calc R U . . .
C26 C 0.6489(6) 0.8071(4) 0.6417(4) 0.0796(15) Uani 1 1 d . . . . .
H26A H 0.5596 0.7944 0.5960 0.096 Uiso 1 1 calc R U . . .
C27 C 0.7903(7) 0.9448(5) 0.5816(4) 0.0965(19) Uani 1 1 d . . . . .
H27A H 0.7460 1.0113 0.6096 0.116 Uiso 1 1 calc R U . . .
H27B H 0.8967 0.9731 0.5802 0.116 Uiso 1 1 calc R U . . .
C28 C -0.1812(5) 0.3273(4) -0.4534(4) 0.0638(13) Uani 1 1 d . . . . .
C29 C -0.2299(6) 0.4276(5) -0.4259(4) 0.0836(16) Uani 1 1 d . . . . .
H29A H -0.2549 0.4628 -0.3611 0.100 Uiso 1 1 calc R U . . .
C30 C -0.2427(7) 0.4772(5) -0.4920(5) 0.0959(19) Uani 1 1 d . . . . .
H30A H -0.2755 0.5458 -0.4714 0.115 Uiso 1 1 calc R U . . .
C31 C -0.2082(7) 0.4278(6) -0.5860(5) 0.0974(19) Uani 1 1 d . . . . .
H31A H -0.2172 0.4619 -0.6305 0.117 Uiso 1 1 calc R U . . .
C32 C -0.1602(7) 0.3280(6) -0.6162(4) 0.103(2) Uani 1 1 d . . . . .
H32A H -0.1362 0.2934 -0.6813 0.123 Uiso 1 1 calc R U . . .
C33 C -0.1469(6) 0.2780(5) -0.5497(4) 0.0808(15) Uani 1 1 d . . . . .
H33A H -0.1141 0.2094 -0.5708 0.097 Uiso 1 1 calc R U . . .
C34 C -0.1648(6) 0.2721(4) -0.3826(4) 0.0797(15) Uani 1 1 d . . . . .
H34A H -0.2608 0.2571 -0.3607 0.096 Uiso 1 1 calc R U . . .
H34B H -0.1380 0.1983 -0.4179 0.096 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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'
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
F2 B F1 109.2(4) . . ?
F2 B N2 110.4(4) . . ?
F1 B N2 110.2(3) . . ?
F2 B N3 109.7(3) . . ?
F1 B N3 110.1(4) . . ?
N2 B N3 107.2(3) . . ?
C20 N1 C16 116.4(4) . . ?
C5 N2 C9 108.7(3) . . ?
C5 N2 B 125.4(3) . . ?
C9 N2 B 125.9(3) . . ?
C3 N3 C4 108.7(3) . . ?
C3 N3 B 125.8(3) . . ?
C4 N3 B 125.5(3) . . ?
C10 O2 C27 117.7(4) . . ?
C11 O4 C34 116.8(3) . . ?
C2 C1 C4 105.2(3) . . ?
C2 C1 C14 126.7(4) . . ?
C4 C1 C14 128.1(3) . . ?
C1 C2 C3 108.6(4) . . ?
C1 C2 C11 128.6(4) . . ?
C3 C2 C11 122.8(4) . . ?
N3 C3 C2 108.8(3) . . ?
N3 C3 C15 122.7(4) . . ?
C2 C3 C15 128.4(4) . . ?
C8 C4 N3 120.2(3) . . ?
C8 C4 C1 131.0(4) . . ?
N3 C4 C1 108.7(3) . . ?
N2 C5 C6 108.2(3) . . ?
N2 C5 C13 122.2(4) . . ?
C6 C5 C13 129.3(4) . . ?
C7 C6 C5 108.8(4) . . ?
C7 C6 C10 126.2(4) . . ?
C5 C6 C10 124.9(4) . . ?
C6 C7 C9 105.7(3) . . ?
C6 C7 C12 125.5(4) . . ?
C9 C7 C12 128.8(4) . . ?
C4 C8 C9 121.6(3) . . ?
C4 C8 C18 118.8(3) . . ?
C9 C8 C18 119.5(3) . . ?
N2 C9 C8 119.5(3) . . ?
N2 C9 C7 108.5(3) . . ?
C8 C9 C7 132.0(4) . . ?
O1 C10 O2 123.6(4) . . ?
O1 C10 C6 123.8(4) . . ?
O2 C10 C6 112.6(4) . . ?
O3 C11 O4 122.3(4) . . ?
O3 C11 C2 125.0(4) . . ?
O4 C11 C2 112.6(4) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 124.0(4) . . ?
N1 C16 H16A 118.0 . . ?
C17 C16 H16A 118.0 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C19 C18 C17 117.6(4) . . ?
C19 C18 C8 119.9(4) . . ?
C17 C18 C8 122.3(4) . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
N1 C20 C19 124.1(4) . . ?
N1 C20 H20A 118.0 . . ?
C19 C20 H20A 118.0 . . ?
C26 C21 C22 118.5(5) . . ?
C26 C21 C27 122.4(5) . . ?
C22 C21 C27 119.1(5) . . ?
C21 C22 C23 119.3(6) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 121.3(7) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C21 C26 C25 120.5(5) . . ?
C21 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
O2 C27 C21 108.1(4) . . ?
O2 C27 H27A 110.1 . . ?
C21 C27 H27A 110.1 . . ?
O2 C27 H27B 110.1 . . ?
C21 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C29 C28 C33 117.4(5) . . ?
C29 C28 C34 122.3(5) . . ?
C33 C28 C34 120.3(5) . . ?
C28 C29 C30 121.3(5) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C28 C33 C32 121.3(5) . . ?
C28 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
O4 C34 C28 107.6(4) . . ?
O4 C34 H34A 110.2 . . ?
C28 C34 H34A 110.2 . . ?
O4 C34 H34B 110.2 . . ?
C28 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
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
B F2 1.371(5) . ?
B F1 1.376(5) . ?
B N2 1.535(5) . ?
B N3 1.540(5) . ?
N1 C20 1.310(6) . ?
N1 C16 1.330(6) . ?
N2 C5 1.344(5) . ?
N2 C9 1.398(4) . ?
N3 C3 1.339(5) . ?
N3 C4 1.395(4) . ?
O1 C10 1.196(5) . ?
O2 C10 1.309(5) . ?
O2 C27 1.440(6) . ?
O3 C11 1.203(5) . ?
O4 C11 1.323(5) . ?
O4 C34 1.464(5) . ?
C1 C2 1.395(5) . ?
C1 C4 1.429(5) . ?
C1 C14 1.485(5) . ?
C2 C3 1.420(5) . ?
C2 C11 1.475(6) . ?
C3 C15 1.491(5) . ?
C4 C8 1.393(5) . ?
C5 C6 1.420(5) . ?
C5 C13 1.491(5) . ?
C6 C7 1.386(5) . ?
C6 C10 1.485(6) . ?
C7 C9 1.421(5) . ?
C7 C12 1.494(5) . ?
C8 C9 1.405(5) . ?
C8 C18 1.495(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.384(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.374(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.376(5) . ?
C19 C20 1.383(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C26 1.376(7) . ?
C21 C22 1.382(7) . ?
C21 C27 1.491(6) . ?
C22 C23 1.394(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.331(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.340(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.388(7) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.366(7) . ?
C28 C33 1.368(7) . ?
C28 C34 1.490(6) . ?
C29 C30 1.369(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.341(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.355(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.378(6) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13A O2 0.96 2.25 2.912(6) 125.6 .
C13 H13B F2 0.96 2.58 3.089(5) 113.2 .
C13 H13C F1 0.96 2.63 3.101(5) 110.4 .
C15 H15A O3 0.96 2.30 3.008(6) 129.6 .
C15 H15B F1 0.96 2.60 3.067(5) 110.3 .
C17 H17A O3 0.93 2.58 3.419(6) 151.0 2_565
C19 H19A F1 0.93 2.51 3.289(5) 141.8 2_665
C34 H34B O1 0.97 2.64 3.495(7) 146.7 1_444
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
F2 B N2 C5 58.0(5) . . . . ?
F1 B N2 C5 -62.7(5) . . . . ?
N3 B N2 C5 177.5(4) . . . . ?
F2 B N2 C9 -122.7(4) . . . . ?
F1 B N2 C9 116.6(4) . . . . ?
N3 B N2 C9 -3.2(5) . . . . ?
F2 B N3 C3 -61.6(5) . . . . ?
F1 B N3 C3 58.6(5) . . . . ?
N2 B N3 C3 178.5(3) . . . . ?
F2 B N3 C4 120.0(4) . . . . ?
F1 B N3 C4 -119.8(4) . . . . ?
N2 B N3 C4 0.1(5) . . . . ?
C4 C1 C2 C3 0.9(4) . . . . ?
C14 C1 C2 C3 -179.1(4) . . . . ?
C4 C1 C2 C11 179.2(4) . . . . ?
C14 C1 C2 C11 -0.9(7) . . . . ?
C4 N3 C3 C2 -1.1(4) . . . . ?
B N3 C3 C2 -179.7(3) . . . . ?
C4 N3 C3 C15 175.9(4) . . . . ?
B N3 C3 C15 -2.7(6) . . . . ?
C1 C2 C3 N3 0.1(4) . . . . ?
C11 C2 C3 N3 -178.3(4) . . . . ?
C1 C2 C3 C15 -176.7(4) . . . . ?
C11 C2 C3 C15 4.9(7) . . . . ?
C3 N3 C4 C8 -175.6(3) . . . . ?
B N3 C4 C8 3.0(5) . . . . ?
C3 N3 C4 C1 1.7(4) . . . . ?
B N3 C4 C1 -179.7(3) . . . . ?
C2 C1 C4 C8 175.4(4) . . . . ?
C14 C1 C4 C8 -4.6(7) . . . . ?
C2 C1 C4 N3 -1.6(4) . . . . ?
C14 C1 C4 N3 178.5(4) . . . . ?
C9 N2 C5 C6 -0.7(5) . . . . ?
B N2 C5 C6 178.7(4) . . . . ?
C9 N2 C5 C13 -175.7(4) . . . . ?
B N2 C5 C13 3.7(6) . . . . ?
N2 C5 C6 C7 -0.5(5) . . . . ?
C13 C5 C6 C7 174.1(4) . . . . ?
N2 C5 C6 C10 175.6(4) . . . . ?
C13 C5 C6 C10 -9.8(8) . . . . ?
C5 C6 C7 C9 1.4(5) . . . . ?
C10 C6 C7 C9 -174.6(5) . . . . ?
C5 C6 C7 C12 -178.4(4) . . . . ?
C10 C6 C7 C12 5.6(7) . . . . ?
N3 C4 C8 C9 -3.2(6) . . . . ?
C1 C4 C8 C9 -179.9(4) . . . . ?
N3 C4 C8 C18 173.2(3) . . . . ?
C1 C4 C8 C18 -3.5(6) . . . . ?
C5 N2 C9 C8 -177.4(4) . . . . ?
B N2 C9 C8 3.3(6) . . . . ?
C5 N2 C9 C7 1.5(5) . . . . ?
B N2 C9 C7 -177.8(4) . . . . ?
C4 C8 C9 N2 0.2(6) . . . . ?
C18 C8 C9 N2 -176.2(3) . . . . ?
C4 C8 C9 C7 -178.4(4) . . . . ?
C18 C8 C9 C7 5.3(7) . . . . ?
C6 C7 C9 N2 -1.8(5) . . . . ?
C12 C7 C9 N2 178.0(4) . . . . ?
C6 C7 C9 C8 176.9(4) . . . . ?
C12 C7 C9 C8 -3.3(8) . . . . ?
C27 O2 C10 O1 4.4(8) . . . . ?
C27 O2 C10 C6 -174.5(5) . . . . ?
C7 C6 C10 O1 -27.3(8) . . . . ?
C5 C6 C10 O1 157.3(5) . . . . ?
C7 C6 C10 O2 151.6(4) . . . . ?
C5 C6 C10 O2 -23.7(7) . . . . ?
C34 O4 C11 O3 4.9(7) . . . . ?
C34 O4 C11 C2 -173.6(4) . . . . ?
C1 C2 C11 O3 -157.9(5) . . . . ?
C3 C2 C11 O3 20.1(7) . . . . ?
C1 C2 C11 O4 20.5(7) . . . . ?
C3 C2 C11 O4 -161.4(4) . . . . ?
C20 N1 C16 C17 -1.4(7) . . . . ?
N1 C16 C17 C18 -1.1(7) . . . . ?
C16 C17 C18 C19 2.6(6) . . . . ?
C16 C17 C18 C8 -173.4(4) . . . . ?
C4 C8 C18 C19 -76.3(5) . . . . ?
C9 C8 C18 C19 100.2(5) . . . . ?
C4 C8 C18 C17 99.6(5) . . . . ?
C9 C8 C18 C17 -83.9(5) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C8 C18 C19 C20 174.4(4) . . . . ?
C16 N1 C20 C19 2.4(7) . . . . ?
C18 C19 C20 N1 -0.9(7) . . . . ?
C26 C21 C22 C23 0.5(8) . . . . ?
C27 C21 C22 C23 -177.9(5) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C22 C23 C24 C25 -1.1(11) . . . . ?
C23 C24 C25 C26 2.1(10) . . . . ?
C22 C21 C26 C25 0.4(8) . . . . ?
C27 C21 C26 C25 178.8(5) . . . . ?
C24 C25 C26 C21 -1.8(9) . . . . ?
C10 O2 C27 C21 -173.9(5) . . . . ?
C26 C21 C27 O2 -41.5(8) . . . . ?
C22 C21 C27 O2 136.9(5) . . . . ?
C33 C28 C29 C30 -0.5(8) . . . . ?
C34 C28 C29 C30 179.4(5) . . . . ?
C28 C29 C30 C31 0.4(9) . . . . ?
C29 C30 C31 C32 -0.1(10) . . . . ?
C30 C31 C32 C33 0.0(10) . . . . ?
C29 C28 C33 C32 0.4(8) . . . . ?
C34 C28 C33 C32 -179.5(5) . . . . ?
C31 C32 C33 C28 -0.1(9) . . . . ?
C11 O4 C34 C28 177.9(4) . . . . ?
C29 C28 C34 O4 -65.0(6) . . . . ?
C33 C28 C34 O4 114.9(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349987
