#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:33:20 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158220.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_7158220
loop_
_publ_author_name
'Maeda, Hiromitsu'
'Haketa, Yohei'
'Murata, Tomoki'
'Ohta, Eriko'
'Murata, Tai'
'Yasuda, Nobuhiro'
_publ_section_title
;
 Self-assemblies of anionic-unit-introduced anion-responsive π-electronic
 molecules
;
_journal_issue                   34
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              7369
_journal_page_last               7373
_journal_paper_doi               10.1039/D1OB01094H
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C18 H14 B F N2 O4, 0.5(O)'
_chemical_formula_sum            'C18 H14 B F N2 O4.5'
_chemical_formula_weight         360.12
_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-2014/7
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.896(8)
_cell_angle_beta                 98.176(6)
_cell_angle_gamma                110.456(15)
_cell_formula_units_Z            4
_cell_length_a                   8.886(3)
_cell_length_b                   11.226(4)
_cell_length_c                   17.787(4)
_cell_measurement_reflns_used    21553
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.411
_cell_measurement_theta_min      6.772
_cell_volume                     1641.5(9)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21553
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.411
_diffrn_reflns_theta_min         6.772
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       Prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0530
_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)+(0.1136P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4944
_reflns_number_total             5833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01094h2.cif
_cod_data_source_block           51120m
_cod_depositor_comments
'Adding full bibliography for 7158218--7158229.cif.'
_cod_original_formula_sum        'C18 H14 B F N2 O4.50'
_cod_database_code               7158220
_shelx_shelxl_version_number     2014/7
_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   0.692
_shelx_estimated_absorpt_t_max   0.954
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
C1 C -0.1489(2) 0.85256(19) 0.25434(10) 0.0244(4) Uani 1 1 d . . . . .
H1 H -0.1735 0.7930 0.2922 0.029 Uiso 1 1 calc R U . . .
C2 C -0.2568(2) 0.89973(19) 0.21310(11) 0.0272(4) Uani 1 1 d . . . . .
H2 H -0.3680 0.8796 0.2179 0.033 Uiso 1 1 calc R U . . .
C3 C -0.1724(2) 0.98219(19) 0.16330(10) 0.0232(4) Uani 1 1 d . . . . .
H3 H -0.2159 1.0282 0.1274 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0126(2) 0.98520(17) 0.17547(9) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.12447(19) 1.05965(17) 0.14266(9) 0.0177(4) Uani 1 1 d . . . . .
C6 C 0.1119(2) 1.13228(18) 0.08170(10) 0.0217(4) Uani 1 1 d . . . . .
H6 H 0.0093 1.1366 0.0613 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2488(2) 1.19880(17) 0.05038(9) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.2478(2) 1.27167(17) -0.01416(9) 0.0199(4) Uani 1 1 d . . . . .
C9 C 0.1221(2) 1.28967(18) -0.06329(10) 0.0233(4) Uani 1 1 d . . . . .
H9 H 0.0094 1.2535 -0.0603 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1917(2) 1.3703(2) -0.11751(10) 0.0275(4) Uani 1 1 d . . . . .
H10 H 0.1353 1.3993 -0.1584 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3580(2) 1.4004(2) -0.10088(10) 0.0292(5) Uani 1 1 d . . . . .
H11 H 0.4362 1.4541 -0.1285 0.035 Uiso 1 1 calc R U . . .
C12 C 0.53687(19) 1.24287(17) 0.21616(9) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.6755(2) 1.23292(18) 0.25968(10) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.7006 1.1584 0.2525 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7771(2) 1.32885(18) 0.31303(10) 0.0227(4) Uani 1 1 d . . . . .
H14 H 0.8699 1.3190 0.3421 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7439(2) 1.43939(18) 0.32426(9) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.8559(2) 1.54595(18) 0.37850(9) 0.0207(4) Uani 1 1 d . . . . .
C17 C 0.6043(2) 1.45091(18) 0.28266(10) 0.0217(4) Uani 1 1 d . . . . .
H17 H 0.5786 1.5250 0.2905 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5041(2) 1.35382(18) 0.23008(10) 0.0214(4) Uani 1 1 d . . . . .
H18 H 0.4094 1.3626 0.2023 0.026 Uiso 1 1 calc R U . . .
N1 N -0.00254(17) 0.90521(15) 0.23179(8) 0.0209(3) Uani 1 1 d . . . . .
H1A H 0.0859 0.8904 0.2504 0.025 Uiso 1 1 calc R U . . .
N2 N 0.39049(18) 1.34091(16) -0.03906(8) 0.0238(4) Uani 1 1 d . . . . .
H2A H 0.4882 1.3456 -0.0178 0.029 Uiso 1 1 calc R U . . .
O1 O 0.26535(14) 1.05504(12) 0.17448(6) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.39330(14) 1.19868(13) 0.08014(6) 0.0217(3) Uani 1 1 d . . . . .
O3 O 0.98351(15) 1.52381(12) 0.41245(7) 0.0258(3) Uani 1 1 d . . . . .
H3A H 1.0422 1.5867 0.4423 0.039 Uiso 1 1 calc R U . . .
O4 O 0.83113(14) 1.64512(13) 0.39004(7) 0.0247(3) Uani 1 1 d . . . . .
B1 B 0.4240(2) 1.1360(2) 0.15113(11) 0.0191(4) Uani 1 1 d . . . . .
F1 F 0.49897(11) 1.05050(10) 0.13252(5) 0.0224(3) Uani 1 1 d . . . . .
C19 C 0.2014(3) 0.2689(2) 0.40891(13) 0.0363(5) Uani 1 1 d . . . . .
H19 H 0.2202 0.2381 0.4575 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1217(3) 0.1938(2) 0.34298(12) 0.0346(5) Uani 1 1 d . . . . .
H20 H 0.0755 0.1034 0.3379 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1221(2) 0.27648(19) 0.28515(11) 0.0289(5) Uani 1 1 d . . . . .
H21 H 0.0769 0.2525 0.2331 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2005(2) 0.40011(18) 0.31751(10) 0.0229(4) Uani 1 1 d . . . . .
C23 C 0.2337(2) 0.52005(17) 0.28575(10) 0.0197(4) Uani 1 1 d . . . . .
C24 C 0.2006(2) 0.53297(17) 0.20755(10) 0.0209(4) Uani 1 1 d . . . . .
H24 H 0.1382 0.4609 0.1736 0.025 Uiso 1 1 calc R U . . .
C25 C 0.26075(19) 0.65287(17) 0.18076(9) 0.0188(4) Uani 1 1 d . . . . .
C26 C 0.2586(2) 0.67507(17) 0.10114(10) 0.0201(4) Uani 1 1 d . . . . .
C27 C 0.2037(2) 0.59369(19) 0.03563(10) 0.0231(4) Uani 1 1 d . . . . .
H27 H 0.1559 0.5034 0.0332 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2323(2) 0.6699(2) -0.02642(10) 0.0265(4) Uani 1 1 d . . . . .
H28 H 0.2063 0.6406 -0.0787 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3046(2) 0.7946(2) 0.00224(10) 0.0248(4) Uani 1 1 d . . . . .
H29 H 0.3385 0.8668 -0.0269 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4485(2) 0.86062(18) 0.36079(9) 0.0197(4) Uani 1 1 d . . . . .
C31 C 0.5932(2) 0.84783(18) 0.39649(10) 0.0228(4) Uani 1 1 d . . . . .
H31 H 0.6081 0.7686 0.3908 0.027 Uiso 1 1 calc R U . . .
C32 C 0.7145(2) 0.94871(18) 0.43979(10) 0.0233(4) Uani 1 1 d . . . . .
H32 H 0.8123 0.9387 0.4625 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6934(2) 1.06437(18) 0.45007(9) 0.0212(4) Uani 1 1 d . . . . .
C34 C 0.8183(2) 1.17253(18) 0.49757(9) 0.0218(4) Uani 1 1 d . . . . .
C35 C 0.5512(2) 1.07929(19) 0.41498(10) 0.0234(4) Uani 1 1 d . . . . .
H35 H 0.5363 1.1585 0.4211 0.028 Uiso 1 1 calc R U . . .
C36 C 0.4317(2) 0.97843(18) 0.37129(10) 0.0231(4) Uani 1 1 d . . . . .
H36 H 0.3353 0.9897 0.3477 0.028 Uiso 1 1 calc R U . . .
N3 N 0.2485(2) 0.39229(16) 0.39389(9) 0.0273(4) Uani 1 1 d . . . . .
H3B H 0.3013 0.4574 0.4273 0.033 Uiso 1 1 calc R U . . .
N4 N 0.31910(17) 0.79689(15) 0.07900(8) 0.0215(3) Uani 1 1 d . . . . .
H4 H 0.3611 0.8662 0.1101 0.026 Uiso 1 1 calc R U . . .
O5 O 0.30608(14) 0.62057(12) 0.33376(6) 0.0206(3) Uani 1 1 d . . . . .
O6 O 0.33032(14) 0.75560(11) 0.22724(6) 0.0201(3) Uani 1 1 d . . . . .
B2 B 0.3078(2) 0.7475(2) 0.30964(11) 0.0193(4) Uani 1 1 d . . . . .
F2 F 0.15200(11) 0.75261(10) 0.31173(5) 0.0225(3) Uani 1 1 d . . . . .
O7 O 0.94321(15) 1.14791(13) 0.53367(7) 0.0283(3) Uani 1 1 d . . . . .
H7 H 1.0084 1.2138 0.5593 0.043 Uiso 1 1 calc R U . . .
O8 O 0.80629(15) 1.27789(13) 0.50371(7) 0.0260(3) Uani 1 1 d . . . . .
O9 O 0.41144(19) 0.59116(16) 0.50729(8) 0.0414(4) 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'
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
N1 C1 C2 108.51(17) . . ?
N1 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
C1 C2 C3 107.21(16) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
C2 C3 C4 107.69(17) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C3 106.92(15) . . ?
N1 C4 C5 122.81(15) . . ?
C3 C4 C5 130.16(18) . . ?
O1 C5 C6 121.85(15) . . ?
O1 C5 C4 115.44(16) . . ?
C6 C5 C4 122.71(15) . . ?
C5 C6 C7 120.03(16) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
O2 C7 C6 120.84(17) . . ?
O2 C7 C8 114.74(15) . . ?
C6 C7 C8 124.43(16) . . ?
N2 C8 C9 106.99(16) . . ?
N2 C8 C7 120.77(15) . . ?
C9 C8 C7 132.23(16) . . ?
C10 C9 C8 107.53(17) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
C11 C10 C9 107.28(17) . . ?
C11 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
N2 C11 C10 108.57(17) . . ?
N2 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
C13 C12 C18 116.68(16) . . ?
C13 C12 B1 122.20(15) . . ?
C18 C12 B1 121.08(16) . . ?
C14 C13 C12 121.79(16) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 120.29(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C17 119.18(16) . . ?
C14 C15 C16 121.01(16) . . ?
C17 C15 C16 119.79(16) . . ?
O4 C16 O3 123.42(16) . . ?
O4 C16 C15 123.06(16) . . ?
O3 C16 C15 113.51(15) . . ?
C18 C17 C15 119.59(16) . . ?
C18 C17 H17 120.2 . . ?
C15 C17 H17 120.2 . . ?
C17 C18 C12 122.43(16) . . ?
C17 C18 H18 118.8 . . ?
C12 C18 H18 118.8 . . ?
C1 N1 C4 109.66(15) . . ?
C1 N1 H1A 125.2 . . ?
C4 N1 H1A 125.2 . . ?
C11 N2 C8 109.62(15) . . ?
C11 N2 H2A 125.2 . . ?
C8 N2 H2A 125.2 . . ?
C5 O1 B1 122.37(15) . . ?
C7 O2 B1 123.64(13) . . ?
C16 O3 H3A 109.5 . . ?
F1 B1 O2 106.70(13) . . ?
F1 B1 O1 105.59(15) . . ?
O2 B1 O1 110.30(14) . . ?
F1 B1 C12 112.09(14) . . ?
O2 B1 C12 109.21(15) . . ?
O1 B1 C12 112.75(13) . . ?
N3 C19 C20 109.55(19) . . ?
N3 C19 H19 125.2 . . ?
C20 C19 H19 125.2 . . ?
C19 C20 C21 106.67(19) . . ?
C19 C20 H20 126.7 . . ?
C21 C20 H20 126.7 . . ?
C22 C21 C20 107.62(18) . . ?
C22 C21 H21 126.2 . . ?
C20 C21 H21 126.2 . . ?
N3 C22 C21 107.43(18) . . ?
N3 C22 C23 120.87(17) . . ?
C21 C22 C23 131.69(18) . . ?
O5 C23 C24 120.91(17) . . ?
O5 C23 C22 115.98(16) . . ?
C24 C23 C22 123.02(16) . . ?
C25 C24 C23 118.63(16) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
O6 C25 C24 121.66(15) . . ?
O6 C25 C26 114.78(16) . . ?
C24 C25 C26 123.52(15) . . ?
N4 C26 C27 107.36(16) . . ?
N4 C26 C25 120.09(15) . . ?
C27 C26 C25 132.55(18) . . ?
C26 C27 C28 107.10(17) . . ?
C26 C27 H27 126.5 . . ?
C28 C27 H27 126.5 . . ?
C29 C28 C27 107.54(15) . . ?
C29 C28 H28 126.2 . . ?
C27 C28 H28 126.2 . . ?
N4 C29 C28 108.24(18) . . ?
N4 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
C36 C30 C31 117.26(16) . . ?
C36 C30 B2 120.17(16) . . ?
C31 C30 B2 122.57(16) . . ?
C32 C31 C30 121.20(17) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.23(17) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C35 119.51(16) . . ?
C32 C33 C34 121.55(16) . . ?
C35 C33 C34 118.94(16) . . ?
O8 C34 O7 122.22(16) . . ?
O8 C34 C33 122.47(16) . . ?
O7 C34 C33 115.31(16) . . ?
C36 C35 C33 119.75(17) . . ?
C36 C35 H35 120.1 . . ?
C33 C35 H35 120.1 . . ?
C35 C36 C30 122.03(17) . . ?
C35 C36 H36 119.0 . . ?
C30 C36 H36 119.0 . . ?
C19 N3 C22 108.72(17) . . ?
C19 N3 H3B 125.6 . . ?
C22 N3 H3B 125.6 . . ?
C29 N4 C26 109.75(15) . . ?
C29 N4 H4 125.1 . . ?
C26 N4 H4 125.1 . . ?
C23 O5 B2 119.09(14) . . ?
C25 O6 B2 118.80(14) . . ?
F2 B2 O5 107.96(15) . . ?
F2 B2 O6 105.67(14) . . ?
O5 B2 O6 108.44(13) . . ?
F2 B2 C30 112.61(13) . . ?
O5 B2 C30 111.56(15) . . ?
O6 B2 C30 110.35(14) . . ?
C34 O7 H7 109.5 . . ?
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
C1 N1 1.349(2) . ?
C1 C2 1.380(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 N1 1.370(2) . ?
C4 C5 1.424(2) . ?
C5 O1 1.317(2) . ?
C5 C6 1.382(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 O2 1.318(2) . ?
C7 C8 1.421(3) . ?
C8 N2 1.374(2) . ?
C8 C9 1.392(3) . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 N2 1.344(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(3) . ?
C12 C18 1.401(3) . ?
C12 B1 1.603(3) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.399(3) . ?
C15 C16 1.487(2) . ?
C16 O4 1.228(2) . ?
C16 O3 1.311(2) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
O1 B1 1.506(2) . ?
O2 B1 1.492(2) . ?
O3 H3A 0.8400 . ?
B1 F1 1.406(2) . ?
C19 N3 1.343(3) . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 N3 1.379(2) . ?
C22 C23 1.419(3) . ?
C23 O5 1.313(2) . ?
C23 C24 1.401(3) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 O6 1.312(2) . ?
C25 C26 1.440(2) . ?
C26 N4 1.370(3) . ?
C26 C27 1.387(2) . ?
C27 C28 1.404(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(3) . ?
C28 H28 0.9500 . ?
C29 N4 1.352(2) . ?
C29 H29 0.9500 . ?
C30 C36 1.394(3) . ?
C30 C31 1.406(3) . ?
C30 B2 1.592(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C35 1.394(3) . ?
C33 C34 1.476(2) . ?
C34 O8 1.229(2) . ?
C34 O7 1.318(2) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N3 H3B 0.8800 . ?
N4 H4 0.8800 . ?
O5 B2 1.490(3) . ?
O6 B2 1.507(2) . ?
B2 F2 1.411(2) . ?
O7 H7 0.8400 . ?
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
N3 H3B O9 0.88 1.94 2.814(2) 175.2 .
C1 H1 O4 0.95 2.43 3.360(3) 166.2 1_445
C2 H2 O6 0.95 2.58 3.503(2) 162.6 1_455
N1 H1A F2 0.88 2.11 2.830(2) 139.1 .
O3 H3A O8 0.84 1.79 2.6202(19) 170.1 2_786
C29 H29 F1 0.95 2.52 3.319(2) 141.3 2_675
N4 H4 F1 0.88 2.00 2.805(2) 151.3 .
O7 H7 O4 0.84 1.83 2.6705(19) 173.4 2_786
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
N1 C1 C2 C3 0.9(2) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C2 C3 C4 N1 0.09(19) . . . . ?
C2 C3 C4 C5 -175.93(17) . . . . ?
N1 C4 C5 O1 -5.5(2) . . . . ?
C3 C4 C5 O1 169.94(16) . . . . ?
N1 C4 C5 C6 174.58(15) . . . . ?
C3 C4 C5 C6 -9.9(3) . . . . ?
O1 C5 C6 C7 2.6(2) . . . . ?
C4 C5 C6 C7 -177.50(14) . . . . ?
C5 C6 C7 O2 -3.1(2) . . . . ?
C5 C6 C7 C8 177.23(15) . . . . ?
O2 C7 C8 N2 -3.4(2) . . . . ?
C6 C7 C8 N2 176.22(15) . . . . ?
O2 C7 C8 C9 175.79(16) . . . . ?
C6 C7 C8 C9 -4.5(3) . . . . ?
N2 C8 C9 C10 -0.04(18) . . . . ?
C7 C8 C9 C10 -179.35(17) . . . . ?
C8 C9 C10 C11 -0.03(19) . . . . ?
C9 C10 C11 N2 0.1(2) . . . . ?
C18 C12 C13 C14 -1.1(3) . . . . ?
B1 C12 C13 C14 176.56(16) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C17 1.8(3) . . . . ?
C13 C14 C15 C16 -176.97(16) . . . . ?
C14 C15 C16 O4 179.96(16) . . . . ?
C17 C15 C16 O4 1.2(3) . . . . ?
C14 C15 C16 O3 0.2(2) . . . . ?
C17 C15 C16 O3 -178.61(15) . . . . ?
C14 C15 C17 C18 -1.4(3) . . . . ?
C16 C15 C17 C18 177.38(15) . . . . ?
C15 C17 C18 C12 -0.3(3) . . . . ?
C13 C12 C18 C17 1.5(3) . . . . ?
B1 C12 C18 C17 -176.18(16) . . . . ?
C2 C1 N1 C4 -0.8(2) . . . . ?
C3 C4 N1 C1 0.46(19) . . . . ?
C5 C4 N1 C1 176.84(14) . . . . ?
C10 C11 N2 C8 -0.1(2) . . . . ?
C9 C8 N2 C11 0.10(19) . . . . ?
C7 C8 N2 C11 179.50(15) . . . . ?
C6 C5 O1 B1 5.0(2) . . . . ?
C4 C5 O1 B1 -174.92(14) . . . . ?
C6 C7 O2 B1 -4.1(2) . . . . ?
C8 C7 O2 B1 175.59(14) . . . . ?
C7 O2 B1 F1 124.49(15) . . . . ?
C7 O2 B1 O1 10.3(2) . . . . ?
C7 O2 B1 C12 -114.15(16) . . . . ?
C5 O1 B1 F1 -125.56(15) . . . . ?
C5 O1 B1 O2 -10.7(2) . . . . ?
C5 O1 B1 C12 111.73(17) . . . . ?
C13 C12 B1 F1 -13.2(2) . . . . ?
C18 C12 B1 F1 164.37(15) . . . . ?
C13 C12 B1 O2 -131.20(16) . . . . ?
C18 C12 B1 O2 46.3(2) . . . . ?
C13 C12 B1 O1 105.82(18) . . . . ?
C18 C12 B1 O1 -76.6(2) . . . . ?
N3 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C21 C22 N3 0.6(2) . . . . ?
C20 C21 C22 C23 -179.30(18) . . . . ?
N3 C22 C23 O5 -2.5(2) . . . . ?
C21 C22 C23 O5 177.43(17) . . . . ?
N3 C22 C23 C24 174.09(15) . . . . ?
C21 C22 C23 C24 -6.0(3) . . . . ?
O5 C23 C24 C25 6.7(2) . . . . ?
C22 C23 C24 C25 -169.74(15) . . . . ?
C23 C24 C25 O6 -8.2(2) . . . . ?
C23 C24 C25 C26 169.18(15) . . . . ?
O6 C25 C26 N4 -3.0(2) . . . . ?
C24 C25 C26 N4 179.38(15) . . . . ?
O6 C25 C26 C27 177.14(17) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
N4 C26 C27 C28 -0.26(19) . . . . ?
C25 C26 C27 C28 179.58(17) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
C27 C28 C29 N4 -0.7(2) . . . . ?
C36 C30 C31 C32 -0.5(3) . . . . ?
B2 C30 C31 C32 179.05(16) . . . . ?
C30 C31 C32 C33 1.4(3) . . . . ?
C31 C32 C33 C35 -1.6(3) . . . . ?
C31 C32 C33 C34 178.30(16) . . . . ?
C32 C33 C34 O8 175.57(16) . . . . ?
C35 C33 C34 O8 -4.6(3) . . . . ?
C32 C33 C34 O7 -5.1(2) . . . . ?
C35 C33 C34 O7 174.78(15) . . . . ?
C32 C33 C35 C36 0.9(3) . . . . ?
C34 C33 C35 C36 -178.97(16) . . . . ?
C33 C35 C36 C30 0.0(3) . . . . ?
C31 C30 C36 C35 -0.2(3) . . . . ?
B2 C30 C36 C35 -179.73(16) . . . . ?
C20 C19 N3 C22 -0.1(2) . . . . ?
C21 C22 N3 C19 -0.3(2) . . . . ?
C23 C22 N3 C19 179.62(16) . . . . ?
C28 C29 N4 C26 0.54(19) . . . . ?
C27 C26 N4 C29 -0.17(19) . . . . ?
C25 C26 N4 C29 179.97(14) . . . . ?
C24 C23 O5 B2 18.6(2) . . . . ?
C22 C23 O5 B2 -164.73(14) . . . . ?
C24 C25 O6 B2 -15.3(2) . . . . ?
C26 C25 O6 B2 167.07(14) . . . . ?
C23 O5 B2 F2 75.88(16) . . . . ?
C23 O5 B2 O6 -38.16(19) . . . . ?
C23 O5 B2 C30 -159.88(13) . . . . ?
C25 O6 B2 F2 -79.07(18) . . . . ?
C25 O6 B2 O5 36.47(19) . . . . ?
C25 O6 B2 C30 158.94(14) . . . . ?
C36 C30 B2 F2 -30.8(2) . . . . ?
C31 C30 B2 F2 149.63(16) . . . . ?
C36 C30 B2 O5 -152.42(15) . . . . ?
C31 C30 B2 O5 28.1(2) . . . . ?
C36 C30 B2 O6 86.97(18) . . . . ?
C31 C30 B2 O6 -92.6(2) . . . . ?
