#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/67/7106763.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_7106763
loop_
_publ_author_name
'Hiromitsu Maeda'
'Kanako Kitaguchi'
'Yohei Haketa'
_publ_section_title
;
 Anion-responsive covalently linked and metal-ridged oligomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              9342
_journal_paper_doi               10.1039/c1cc12822a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C27 H29 B F2 N2 O2'
_chemical_formula_weight         462.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.298(14)
_cell_angle_beta                 97.612(13)
_cell_angle_gamma                105.900(15)
_cell_formula_units_Z            4
_cell_length_a                   12.211(5)
_cell_length_b                   13.253(5)
_cell_length_c                   16.614(5)
_cell_measurement_reflns_used    17881
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.195
_cell_volume                     2473.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       -w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK_a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23491
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         11100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[_s²(Fo²)+(0.1180P)²+0.5727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                8088
_reflns_number_total             11100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12822a.txt
_cod_data_source_block           0817maed
_cod_original_cell_volume        2473.7(15)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7106763
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 0.21222(9) 0.26384(9) 0.33459(6) 0.0269(2) Uani 1 1 d . . .
F1 F 0.36911(8) 0.39321(8) 0.31947(6) 0.0244(2) Uani 1 1 d . . .
F3 F 0.51727(10) 0.12520(10) 0.10034(7) 0.0332(3) Uani 1 1 d . . .
O2 O 0.21646(10) 0.30623(10) 0.20514(7) 0.0233(3) Uani 1 1 d . . .
O3 O 0.19766(10) 0.43413(10) 0.32715(7) 0.0215(3) Uani 1 1 d . . .
N4 N 0.58226(12) 0.12360(12) -0.16564(8) 0.0205(3) Uani 1 1 d . . .
H1 H 0.5420 0.0674 -0.1503 0.025 Uiso 1 1 calc R . .
N2 N 0.09841(12) 0.56281(11) 0.41080(8) 0.0192(3) Uani 1 1 d . . .
H3 H 0.1699 0.5687 0.4335 0.023 Uiso 1 1 calc R . .
N1 N 0.14420(13) 0.17463(13) 0.04987(9) 0.0243(3) Uani 1 1 d . . .
H9 H 0.2138 0.1790 0.0756 0.029 Uiso 1 1 calc R . .
C12 C 0.10932(14) 0.29540(13) 0.16780(10) 0.0191(3) Uani 1 1 d . . .
C13 C 0.04113(15) 0.34741(14) 0.21150(10) 0.0205(3) Uani 1 1 d . . .
H63 H -0.0386 0.3323 0.1877 0.025 Uiso 1 1 calc R . .
C14 C 0.54153(15) 0.36763(14) 0.08005(10) 0.0212(3) Uani 1 1 d . . .
C15 C 0.08498(14) 0.71110(13) 0.52237(10) 0.0190(3) Uani 1 1 d . . .
C16 C 0.08991(14) 0.42114(13) 0.28970(10) 0.0195(3) Uani 1 1 d . . .
C17 C 0.01628(15) 0.74015(14) 0.57896(10) 0.0210(3) Uani 1 1 d . . .
H4 H -0.0647 0.7025 0.5671 0.025 Uiso 1 1 calc R . .
C18 C 0.62394(15) 0.11706(15) -0.23765(10) 0.0227(4) Uani 1 1 d . . .
N3 N 0.50463(14) 0.46776(13) 0.20690(9) 0.0249(3) Uani 1 1 d . . .
H5 H 0.4616 0.4091 0.2178 0.030 Uiso 1 1 calc R . .
C20 C 0.06510(16) 0.82281(14) 0.65164(10) 0.0226(3) Uani 1 1 d . . .
H10 H 0.0172 0.8419 0.6890 0.027 Uiso 1 1 calc R . .
C21 C 0.56953(14) 0.25302(14) -0.04385(10) 0.0201(3) Uani 1 1 d . . .
C22 C 0.23611(16) 0.95677(15) 0.75054(11) 0.0250(4) Uani 1 1 d . . .
C23 C 0.59602(15) 0.35472(14) 0.01195(11) 0.0233(4) Uani 1 1 d . . .
H6 H 0.6515 0.4156 0.0035 0.028 Uiso 1 1 calc R . .
C24 C 0.55537(15) 0.46857(14) 0.13744(10) 0.0224(3) Uani 1 1 d . . .
C25 C 0.59707(15) 0.01102(14) -0.29849(11) 0.0219(3) Uani 1 1 d . . .
C26 C -0.01671(16) 0.12733(14) -0.04846(10) 0.0230(4) Uani 1 1 d . . .
C27 C 0.53522(17) -0.18543(15) -0.32968(11) 0.0274(4) Uani 1 1 d . . .
H11 H 0.5174 -0.2495 -0.3104 0.033 Uiso 1 1 calc R . .
C28 C 0.52579(16) -0.19411(15) -0.41543(11) 0.0262(4) Uani 1 1 d . . .
C29 C 0.03414(14) 0.62320(13) 0.44514(10) 0.0193(3) Uani 1 1 d . . .
C30 C -0.17488(15) 0.44830(14) 0.24972(11) 0.0230(3) Uani 1 1 d . . .
H12 H -0.1458 0.4350 0.1968 0.028 Uiso 1 1 calc R . .
H13 H -0.2252 0.4948 0.2448 0.028 Uiso 1 1 calc R . .
C31 C 0.61156(15) 0.23016(14) -0.11981(10) 0.0214(3) Uani 1 1 d . . .
C32 C -0.07350(14) 0.50740(13) 0.32161(10) 0.0190(3) Uani 1 1 d . . .
C33 C 0.18388(15) 0.87864(14) 0.67091(10) 0.0213(3) Uani 1 1 d . . .
C34 C 0.59940(16) 0.64093(15) 0.21861(11) 0.0248(4) Uani 1 1 d . . .
C35 C 0.20366(15) 0.76956(14) 0.54077(11) 0.0229(4) Uani 1 1 d . . .
H14 H 0.2513 0.7522 0.5025 0.027 Uiso 1 1 calc R . .
C36 C 0.68452(15) 0.22330(15) -0.23866(11) 0.0229(4) Uani 1 1 d . . .
C37 C 0.25251(15) 0.85217(14) 0.61379(11) 0.0229(4) Uani 1 1 d . . .
H15 H 0.3331 0.8912 0.6252 0.027 Uiso 1 1 calc R . .
C38 C -0.02797(15) 0.20237(14) 0.02127(10) 0.0203(3) Uani 1 1 d . . .
C39 C 0.07332(15) 0.23011(14) 0.08360(10) 0.0211(3) Uani 1 1 d . . .
C40 C 0.61453(16) 0.57826(14) 0.14370(11) 0.0233(4) Uani 1 1 d . . .
C41 C 0.72873(17) 0.41606(15) -0.14137(11) 0.0276(4) Uani 1 1 d . . .
H16 H 0.6787 0.4491 -0.1094 0.033 Uiso 1 1 calc R . .
H17 H 0.7301 0.4411 -0.1934 0.033 Uiso 1 1 calc R . .
C42 C -0.07423(15) 0.59021(14) 0.39089(10) 0.0199(3) Uani 1 1 d . . .
C43 C 0.67618(15) 0.29462(14) -0.16497(10) 0.0220(3) Uani 1 1 d . . .
C44 C 0.03554(14) 0.49111(13) 0.33532(10) 0.0187(3) Uani 1 1 d . . .
C45 C -0.13233(15) 0.23980(15) 0.02661(11) 0.0230(3) Uani 1 1 d . . .
H18 H -0.1704 0.2373 -0.0306 0.028 Uiso 1 1 calc R . .
H19 H -0.1074 0.3161 0.0609 0.028 Uiso 1 1 calc R . .
C46 C -0.17149(15) 0.63764(15) 0.40147(11) 0.0234(4) Uani 1 1 d . . .
H20 H -0.2079 0.6415 0.3458 0.028 Uiso 1 1 calc R . .
H21 H -0.1386 0.7128 0.4379 0.028 Uiso 1 1 calc R . .
C47 C 0.57032(16) -0.08461(15) -0.27198(11) 0.0256(4) Uani 1 1 d . . .
H22 H 0.5763 -0.0804 -0.2137 0.031 Uiso 1 1 calc R . .
C49 C 0.68492(17) 0.62532(15) 0.08466(12) 0.0288(4) Uani 1 1 d . . .
H25 H 0.6786 0.6986 0.0862 0.035 Uiso 1 1 calc R . .
H26 H 0.6515 0.5791 0.0266 0.035 Uiso 1 1 calc R . .
C50 C 0.75352(17) 0.25712(16) -0.30253(12) 0.0288(4) Uani 1 1 d . . .
H27 H 0.7809 0.3375 -0.2893 0.035 Uiso 1 1 calc R . .
H28 H 0.7017 0.2297 -0.3589 0.035 Uiso 1 1 calc R . .
C51 C 0.48291(17) -0.29916(17) -0.47569(12) 0.0306(4) Uani 1 1 d . . .
C52 C 0.27875(18) 1.01550(16) 0.81882(12) 0.0313(4) Uani 1 1 d . . .
H29 H 0.3129 1.0625 0.8735 0.038 Uiso 1 1 calc R . .
C53 C 0.53061(16) 0.56996(15) 0.25550(11) 0.0263(4) Uani 1 1 d . . .
H30 H 0.5058 0.5900 0.3067 0.032 Uiso 1 1 calc R . .
C54 C 0.55551(19) -0.09929(17) -0.44191(12) 0.0322(4) Uani 1 1 d . . .
H31 H 0.5521 -0.1037 -0.5001 0.039 Uiso 1 1 calc R . .
C55 C -0.26567(17) 0.57321(17) 0.43971(12) 0.0319(4) Uani 1 1 d . . .
H32 H -0.3040 0.5007 0.4015 0.048 Uiso 1 1 calc R . .
H33 H -0.3232 0.6114 0.4483 0.048 Uiso 1 1 calc R . .
H34 H -0.2301 0.5663 0.4939 0.048 Uiso 1 1 calc R . .
C56 C -0.10630(17) 0.07181(16) -0.12831(11) 0.0297(4) Uani 1 1 d . . .
H35 H -0.1305 0.1276 -0.1507 0.036 Uiso 1 1 calc R . .
H36 H -0.1756 0.0241 -0.1151 0.036 Uiso 1 1 calc R . .
C57 C -0.21931(17) 0.16948(18) 0.06568(13) 0.0345(4) Uani 1 1 d . . .
H37 H -0.2489 0.0950 0.0295 0.052 Uiso 1 1 calc R . .
H38 H -0.2841 0.1989 0.0714 0.052 Uiso 1 1 calc R . .
H39 H -0.1809 0.1693 0.1213 0.052 Uiso 1 1 calc R . .
C58 C 0.09073(17) 0.11259(15) -0.02853(11) 0.0260(4) Uani 1 1 d . . .
H40 H 0.1217 0.0663 -0.0642 0.031 Uiso 1 1 calc R . .
C59 C 0.59006(18) 0.00136(16) -0.38446(12) 0.0308(4) Uani 1 1 d . . .
H41 H 0.6094 0.0652 -0.4039 0.037 Uiso 1 1 calc R . .
B1 B 0.24980(17) 0.34718(17) 0.29805(12) 0.0215(4) Uani 1 1 d . . .
C61 C 0.44473(18) -0.38612(18) -0.52472(13) 0.0357(5) Uani 1 1 d . . .
H42 H 0.4142 -0.4556 -0.5639 0.043 Uiso 1 1 calc R . .
C62 C 0.85757(19) 0.2160(2) -0.30565(14) 0.0404(5) Uani 1 1 d . . .
H43 H 0.9121 0.2470 -0.2513 0.061 Uiso 1 1 calc R . .
H44 H 0.8963 0.2380 -0.3500 0.061 Uiso 1 1 calc R . .
H45 H 0.8315 0.1366 -0.3176 0.061 Uiso 1 1 calc R . .
C70 C -0.24710(17) 0.33999(16) 0.26045(12) 0.0300(4) Uani 1 1 d . . .
H46 H -0.1995 0.2912 0.2605 0.045 Uiso 1 1 calc R . .
H47 H -0.3148 0.3069 0.2139 0.045 Uiso 1 1 calc R . .
H48 H -0.2734 0.3522 0.3139 0.045 Uiso 1 1 calc R . .
C69 C 0.62041(19) 0.80569(17) 0.33669(13) 0.0350(5) Uani 1 1 d . . .
H49 H 0.5360 0.7864 0.3322 0.053 Uiso 1 1 calc R . .
H50 H 0.6548 0.8850 0.3543 0.053 Uiso 1 1 calc R . .
H51 H 0.6534 0.7739 0.3783 0.053 Uiso 1 1 calc R . .
C65 C -0.0643(2) 0.00406(18) -0.19625(12) 0.0379(5) Uani 1 1 d . . .
H52 H 0.0015 0.0513 -0.2122 0.057 Uiso 1 1 calc R . .
H53 H -0.1277 -0.0315 -0.2456 0.057 Uiso 1 1 calc R . .
H54 H -0.0397 -0.0513 -0.1747 0.057 Uiso 1 1 calc R . .
B2 B 0.45687(17) 0.17011(16) 0.05010(12) 0.0215(4) Uani 1 1 d . . .
C67 C 0.81328(19) 0.63406(19) 0.10617(14) 0.0398(5) Uani 1 1 d . . .
H55 H 0.8470 0.6792 0.1638 0.060 Uiso 1 1 calc R . .
H56 H 0.8546 0.6672 0.0670 0.060 Uiso 1 1 calc R . .
H57 H 0.8206 0.5613 0.1016 0.060 Uiso 1 1 calc R . .
C68 C 0.8520(2) 0.45612(18) -0.08864(14) 0.0412(5) Uani 1 1 d . . .
H58 H 0.8507 0.4362 -0.0352 0.062 Uiso 1 1 calc R . .
H59 H 0.8827 0.5353 -0.0775 0.062 Uiso 1 1 calc R . .
H60 H 0.9018 0.4226 -0.1193 0.062 Uiso 1 1 calc R . .
C72 C 0.64694(19) 0.76188(15) 0.25167(12) 0.0317(4) Uani 1 1 d . . .
H66 H 0.6145 0.7955 0.2104 0.038 Uiso 1 1 calc R . .
H77 H 0.7323 0.7842 0.2565 0.038 Uiso 1 1 calc R . .
O4 O 0.49813(11) 0.16638(10) -0.02976(7) 0.0250(3) Uani 1 1 d . . .
O5 O 0.46955(12) 0.28283(10) 0.09551(8) 0.0287(3) Uani 1 1 d . . .
F5 F 0.34011(9) 0.11193(9) 0.03130(7) 0.0317(3) 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'
B B 0.0013 0.0007 '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'
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'
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
C12 O2 B1 118.46(13) . . ?
C16 O3 B1 117.97(13) . . ?
C18 N4 C31 110.72(14) . . ?
C18 N4 H1 124.6 . . ?
C31 N4 H1 124.6 . . ?
C29 N2 C44 110.36(14) . . ?
C29 N2 H3 124.8 . . ?
C44 N2 H3 124.8 . . ?
C58 N1 C39 109.81(15) . . ?
C58 N1 H9 125.1 . . ?
C39 N1 H9 125.1 . . ?
O2 C12 C13 119.88(15) . . ?
O2 C12 C39 115.28(15) . . ?
C13 C12 C39 124.84(16) . . ?
C16 C13 C12 120.10(16) . . ?
C16 C13 H63 119.9 . . ?
C12 C13 H63 119.9 . . ?
O5 C14 C23 120.65(16) . . ?
O5 C14 C24 114.33(15) . . ?
C23 C14 C24 125.02(16) . . ?
C35 C15 C17 118.31(15) . . ?
C35 C15 C29 120.51(15) . . ?
C17 C15 C29 121.16(15) . . ?
O3 C16 C13 120.17(15) . . ?
O3 C16 C44 114.04(15) . . ?
C13 C16 C44 125.75(16) . . ?
C20 C17 C15 120.69(16) . . ?
C20 C17 H4 119.7 . . ?
C15 C17 H4 119.7 . . ?
N4 C18 C36 107.50(15) . . ?
N4 C18 C25 119.85(15) . . ?
C36 C18 C25 132.59(15) . . ?
C53 N3 C24 110.05(15) . . ?
C53 N3 H5 125.0 . . ?
C24 N3 H5 125.0 . . ?
C17 C20 C33 120.78(16) . . ?
C17 C20 H10 119.6 . . ?
C33 C20 H10 119.6 . . ?
O4 C21 C23 120.45(15) . . ?
O4 C21 C31 113.72(15) . . ?
C23 C21 C31 125.82(16) . . ?
C52 C22 C33 175.45(19) . . ?
C21 C23 C14 120.14(16) . . ?
C21 C23 H6 119.9 . . ?
C14 C23 H6 119.9 . . ?
N3 C24 C40 106.52(15) . . ?
N3 C24 C14 118.46(16) . . ?
C40 C24 C14 135.00(16) . . ?
C47 C25 C59 117.80(17) . . ?
C47 C25 C18 120.33(15) . . ?
C59 C25 C18 121.75(16) . . ?
C58 C26 C38 107.10(15) . . ?
C58 C26 C56 126.87(16) . . ?
C38 C26 C56 126.00(17) . . ?
C47 C27 C28 120.85(18) . . ?
C47 C27 H11 119.6 . . ?
C28 C27 H11 119.6 . . ?
C54 C28 C27 118.54(17) . . ?
C54 C28 C51 120.73(17) . . ?
C27 C28 C51 120.70(18) . . ?
N2 C29 C42 107.87(14) . . ?
N2 C29 C15 120.72(15) . . ?
C42 C29 C15 131.21(16) . . ?
C32 C30 C70 112.65(15) . . ?
C32 C30 H12 109.1 . . ?
C70 C30 H12 109.1 . . ?
C32 C30 H13 109.1 . . ?
C70 C30 H13 109.1 . . ?
H12 C30 H13 107.8 . . ?
N4 C31 C43 107.18(14) . . ?
N4 C31 C21 118.46(15) . . ?
C43 C31 C21 134.28(16) . . ?
C44 C32 C42 107.32(14) . . ?
C44 C32 C30 128.39(15) . . ?
C42 C32 C30 124.27(15) . . ?
C20 C33 C37 118.90(16) . . ?
C20 C33 C22 120.45(16) . . ?
C37 C33 C22 120.51(16) . . ?
C53 C34 C40 107.17(16) . . ?
C53 C34 C72 126.29(17) . . ?
C40 C34 C72 126.53(17) . . ?
C37 C35 C15 120.89(15) . . ?
C37 C35 H14 119.6 . . ?
C15 C35 H14 119.6 . . ?
C18 C36 C43 107.56(15) . . ?
C18 C36 C50 127.30(16) . . ?
C43 C36 C50 125.02(16) . . ?
C35 C37 C33 120.36(16) . . ?
C35 C37 H15 119.8 . . ?
C33 C37 H15 119.8 . . ?
C26 C38 C39 107.35(15) . . ?
C26 C38 C45 124.59(15) . . ?
C39 C38 C45 128.01(15) . . ?
N1 C39 C38 106.76(14) . . ?
N1 C39 C12 119.42(15) . . ?
C38 C39 C12 133.77(16) . . ?
C34 C40 C24 107.39(15) . . ?
C34 C40 C49 123.85(16) . . ?
C24 C40 C49 128.75(16) . . ?
C43 C41 C68 113.39(17) . . ?
C43 C41 H16 108.9 . . ?
C68 C41 H16 108.9 . . ?
C43 C41 H17 108.9 . . ?
C68 C41 H17 108.9 . . ?
H16 C41 H17 107.7 . . ?
C29 C42 C32 107.37(15) . . ?
C29 C42 C46 126.56(15) . . ?
C32 C42 C46 125.99(15) . . ?
C31 C43 C36 107.04(16) . . ?
C31 C43 C41 127.94(16) . . ?
C36 C43 C41 125.02(15) . . ?
N2 C44 C32 107.08(14) . . ?
N2 C44 C16 118.18(15) . . ?
C32 C44 C16 134.73(15) . . ?
C38 C45 C57 111.63(16) . . ?
C38 C45 H18 109.3 . . ?
C57 C45 H18 109.3 . . ?
C38 C45 H19 109.3 . . ?
C57 C45 H19 109.3 . . ?
H18 C45 H19 108.0 . . ?
C42 C46 C55 114.00(15) . . ?
C42 C46 H20 108.8 . . ?
C55 C46 H20 108.8 . . ?
C42 C46 H21 108.8 . . ?
C55 C46 H21 108.8 . . ?
H20 C46 H21 107.6 . . ?
C27 C47 C25 120.83(17) . . ?
C27 C47 H22 119.6 . . ?
C25 C47 H22 119.6 . . ?
C40 C49 C67 113.33(16) . . ?
C40 C49 H25 108.9 . . ?
C67 C49 H25 108.9 . . ?
C40 C49 H26 108.9 . . ?
C67 C49 H26 108.9 . . ?
H25 C49 H26 107.7 . . ?
C36 C50 C62 113.68(16) . . ?
C36 C50 H27 108.8 . . ?
C62 C50 H27 108.8 . . ?
C36 C50 H28 108.8 . . ?
C62 C50 H28 108.8 . . ?
H27 C50 H28 107.7 . . ?
C61 C51 C28 178.2(2) . . ?
C22 C52 H29 180.0 . . ?
N3 C53 C34 108.86(16) . . ?
N3 C53 H30 125.6 . . ?
C34 C53 H30 125.6 . . ?
C28 C54 C59 120.65(18) . . ?
C28 C54 H31 119.7 . . ?
C59 C54 H31 119.7 . . ?
C46 C55 H32 109.5 . . ?
C46 C55 H33 109.5 . . ?
H32 C55 H33 109.5 . . ?
C46 C55 H34 109.5 . . ?
H32 C55 H34 109.5 . . ?
H33 C55 H34 109.5 . . ?
C26 C56 C65 113.92(17) . . ?
C26 C56 H35 108.8 . . ?
C65 C56 H35 108.8 . . ?
C26 C56 H36 108.8 . . ?
C65 C56 H36 108.8 . . ?
H35 C56 H36 107.7 . . ?
C45 C57 H37 109.5 . . ?
C45 C57 H38 109.5 . . ?
H37 C57 H38 109.5 . . ?
C45 C57 H39 109.5 . . ?
H37 C57 H39 109.5 . . ?
H38 C57 H39 109.5 . . ?
N1 C58 C26 108.95(15) . . ?
N1 C58 H40 125.5 . . ?
C26 C58 H40 125.5 . . ?
C54 C59 C25 121.29(18) . . ?
C54 C59 H41 119.4 . . ?
C25 C59 H41 119.4 . . ?
F2 B1 F1 111.68(15) . . ?
F2 B1 O3 109.75(14) . . ?
F1 B1 O3 107.56(15) . . ?
F2 B1 O2 110.02(15) . . ?
F1 B1 O2 107.94(14) . . ?
O3 B1 O2 109.82(14) . . ?
C51 C61 H42 180.0 . . ?
C50 C62 H43 109.5 . . ?
C50 C62 H44 109.5 . . ?
H43 C62 H44 109.5 . . ?
C50 C62 H45 109.5 . . ?
H43 C62 H45 109.5 . . ?
H44 C62 H45 109.5 . . ?
C30 C70 H46 109.5 . . ?
C30 C70 H47 109.5 . . ?
H46 C70 H47 109.5 . . ?
C30 C70 H48 109.5 . . ?
H46 C70 H48 109.5 . . ?
H47 C70 H48 109.5 . . ?
C72 C69 H49 109.5 . . ?
C72 C69 H50 109.5 . . ?
H49 C69 H50 109.5 . . ?
C72 C69 H51 109.5 . . ?
H49 C69 H51 109.5 . . ?
H50 C69 H51 109.5 . . ?
C56 C65 H52 109.5 . . ?
C56 C65 H53 109.5 . . ?
H52 C65 H53 109.5 . . ?
C56 C65 H54 109.5 . . ?
H52 C65 H54 109.5 . . ?
H53 C65 H54 109.5 . . ?
F5 B2 F3 109.90(16) . . ?
F5 B2 O5 107.69(15) . . ?
F3 B2 O5 109.65(15) . . ?
F5 B2 O4 108.02(14) . . ?
F3 B2 O4 110.20(15) . . ?
O5 B2 O4 111.32(14) . . ?
C49 C67 H55 109.5 . . ?
C49 C67 H56 109.5 . . ?
H55 C67 H56 109.5 . . ?
C49 C67 H57 109.5 . . ?
H55 C67 H57 109.5 . . ?
H56 C67 H57 109.5 . . ?
C41 C68 H58 109.5 . . ?
C41 C68 H59 109.5 . . ?
H58 C68 H59 109.5 . . ?
C41 C68 H60 109.5 . . ?
H58 C68 H60 109.5 . . ?
H59 C68 H60 109.5 . . ?
C34 C72 C69 114.21(17) . . ?
C34 C72 H66 108.7 . . ?
C69 C72 H66 108.7 . . ?
C34 C72 H77 108.7 . . ?
C69 C72 H77 108.7 . . ?
H66 C72 H77 107.6 . . ?
C21 O4 B2 122.05(14) . . ?
C14 O5 B2 121.92(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
F2 B1 1.371(2) . ?
F1 B1 1.380(2) . ?
F3 B2 1.373(2) . ?
O2 C12 1.327(2) . ?
O2 B1 1.483(2) . ?
O3 C16 1.327(2) . ?
O3 B1 1.488(2) . ?
N4 C18 1.356(2) . ?
N4 C31 1.377(2) . ?
N4 H1 0.8800 . ?
N2 C29 1.360(2) . ?
N2 C44 1.379(2) . ?
N2 H3 0.8800 . ?
N1 C58 1.350(2) . ?
N1 C39 1.380(2) . ?
N1 H9 0.8800 . ?
C12 C13 1.399(2) . ?
C12 C39 1.418(2) . ?
C13 C16 1.390(2) . ?
C13 H63 0.9500 . ?
C14 O5 1.320(2) . ?
C14 C23 1.390(2) . ?
C14 C24 1.420(2) . ?
C15 C35 1.400(2) . ?
C15 C17 1.403(2) . ?
C15 C29 1.464(2) . ?
C16 C44 1.430(2) . ?
C17 C20 1.379(2) . ?
C17 H4 0.9500 . ?
C18 C36 1.405(3) . ?
C18 C25 1.469(2) . ?
N3 C53 1.348(2) . ?
N3 C24 1.381(2) . ?
N3 H5 0.8800 . ?
C20 C33 1.393(3) . ?
C20 H10 0.9500 . ?
C21 O4 1.324(2) . ?
C21 C23 1.389(2) . ?
C21 C31 1.429(2) . ?
C22 C52 1.187(3) . ?
C22 C33 1.435(2) . ?
C23 H6 0.9500 . ?
C24 C40 1.409(3) . ?
C25 C47 1.398(3) . ?
C25 C59 1.395(3) . ?
C26 C58 1.386(3) . ?
C26 C38 1.406(2) . ?
C26 C56 1.502(3) . ?
C27 C47 1.386(3) . ?
C27 C28 1.391(3) . ?
C27 H11 0.9500 . ?
C28 C54 1.390(3) . ?
C28 C51 1.443(3) . ?
C29 C42 1.398(2) . ?
C30 C32 1.500(2) . ?
C30 C70 1.525(3) . ?
C30 H12 0.9900 . ?
C30 H13 0.9900 . ?
C31 C43 1.406(2) . ?
C32 C44 1.403(2) . ?
C32 C42 1.414(2) . ?
C33 C37 1.399(2) . ?
C34 C53 1.384(3) . ?
C34 C40 1.406(2) . ?
C34 C72 1.496(3) . ?
C35 C37 1.382(2) . ?
C35 H14 0.9500 . ?
C36 C43 1.413(2) . ?
C36 C50 1.506(2) . ?
C37 H15 0.9500 . ?
C38 C39 1.409(2) . ?
C38 C45 1.495(2) . ?
C40 C49 1.510(2) . ?
C41 C43 1.501(3) . ?
C41 C68 1.526(3) . ?
C41 H16 0.9900 . ?
C41 H17 0.9900 . ?
C42 C46 1.501(2) . ?
C45 C57 1.522(3) . ?
C45 H18 0.9900 . ?
C45 H19 0.9900 . ?
C46 C55 1.530(3) . ?
C46 H20 0.9900 . ?
C46 H21 0.9900 . ?
C47 H22 0.9500 . ?
C49 C67 1.527(3) . ?
C49 H25 0.9900 . ?
C49 H26 0.9900 . ?
C50 C62 1.516(3) . ?
C50 H27 0.9900 . ?
C50 H28 0.9900 . ?
C51 C61 1.189(3) . ?
C52 H29 0.9500 . ?
C53 H30 0.9500 . ?
C54 C59 1.382(3) . ?
C54 H31 0.9500 . ?
C55 H32 0.9800 . ?
C55 H33 0.9800 . ?
C55 H34 0.9800 . ?
C56 C65 1.522(3) . ?
C56 H35 0.9900 . ?
C56 H36 0.9900 . ?
C57 H37 0.9800 . ?
C57 H38 0.9800 . ?
C57 H39 0.9800 . ?
C58 H40 0.9500 . ?
C59 H41 0.9500 . ?
C61 H42 0.9500 . ?
C62 H43 0.9800 . ?
C62 H44 0.9800 . ?
C62 H45 0.9800 . ?
C70 H46 0.9800 . ?
C70 H47 0.9800 . ?
C70 H48 0.9800 . ?
C69 C72 1.520(3) . ?
C69 H49 0.9800 . ?
C69 H50 0.9800 . ?
C69 H51 0.9800 . ?
C65 H52 0.9800 . ?
C65 H53 0.9800 . ?
C65 H54 0.9800 . ?
B2 F5 1.379(2) . ?
B2 O5 1.479(2) . ?
B2 O4 1.476(2) . ?
C67 H55 0.9800 . ?
C67 H56 0.9800 . ?
C67 H57 0.9800 . ?
C68 H58 0.9800 . ?
C68 H59 0.9800 . ?
C68 H60 0.9800 . ?
C72 H66 0.9900 . ?
C72 H77 0.9900 . ?
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
B1 O2 C12 C13 16.5(2) . . . . ?
B1 O2 C12 C39 -163.92(15) . . . . ?
O2 C12 C13 C16 8.2(2) . . . . ?
C39 C12 C13 C16 -171.35(16) . . . . ?
B1 O3 C16 C13 -18.6(2) . . . . ?
B1 O3 C16 C44 163.68(14) . . . . ?
C12 C13 C16 O3 -7.0(2) . . . . ?
C12 C13 C16 C44 170.43(16) . . . . ?
C35 C15 C17 C20 -1.3(3) . . . . ?
C29 C15 C17 C20 179.79(16) . . . . ?
C31 N4 C18 C36 0.90(19) . . . . ?
C31 N4 C18 C25 -176.58(15) . . . . ?
C15 C17 C20 C33 -0.6(3) . . . . ?
O4 C21 C23 C14 -4.4(3) . . . . ?
C31 C21 C23 C14 174.47(16) . . . . ?
O5 C14 C23 C21 4.1(3) . . . . ?
C24 C14 C23 C21 -175.22(16) . . . . ?
C53 N3 C24 C40 -0.8(2) . . . . ?
C53 N3 C24 C14 177.67(16) . . . . ?
O5 C14 C24 N3 6.9(2) . . . . ?
C23 C14 C24 N3 -173.74(16) . . . . ?
O5 C14 C24 C40 -175.14(19) . . . . ?
C23 C14 C24 C40 4.2(3) . . . . ?
N4 C18 C25 C47 -25.0(2) . . . . ?
C36 C18 C25 C47 158.32(19) . . . . ?
N4 C18 C25 C59 150.95(18) . . . . ?
C36 C18 C25 C59 -25.8(3) . . . . ?
C47 C27 C28 C54 1.8(3) . . . . ?
C47 C27 C28 C51 -176.46(17) . . . . ?
C44 N2 C29 C42 0.15(18) . . . . ?
C44 N2 C29 C15 -175.28(14) . . . . ?
C35 C15 C29 N2 30.8(2) . . . . ?
C17 C15 C29 N2 -150.31(16) . . . . ?
C35 C15 C29 C42 -143.45(19) . . . . ?
C17 C15 C29 C42 35.5(3) . . . . ?
C18 N4 C31 C43 -0.48(19) . . . . ?
C18 N4 C31 C21 176.77(15) . . . . ?
O4 C21 C31 N4 -4.8(2) . . . . ?
C23 C21 C31 N4 176.24(16) . . . . ?
O4 C21 C31 C43 171.55(18) . . . . ?
C23 C21 C31 C43 -7.4(3) . . . . ?
C70 C30 C32 C44 81.4(2) . . . . ?
C70 C30 C32 C42 -96.6(2) . . . . ?
C17 C20 C33 C37 2.3(3) . . . . ?
C17 C20 C33 C22 -173.56(16) . . . . ?
C52 C22 C33 C20 76(3) . . . . ?
C52 C22 C33 C37 -100(3) . . . . ?
C17 C15 C35 C37 1.5(3) . . . . ?
C29 C15 C35 C37 -179.57(16) . . . . ?
N4 C18 C36 C43 -1.0(2) . . . . ?
C25 C18 C36 C43 176.08(18) . . . . ?
N4 C18 C36 C50 175.17(17) . . . . ?
C25 C18 C36 C50 -7.8(3) . . . . ?
C15 C35 C37 C33 0.2(3) . . . . ?
C20 C33 C37 C35 -2.1(3) . . . . ?
C22 C33 C37 C35 173.78(16) . . . . ?
C58 C26 C38 C39 -1.28(19) . . . . ?
C56 C26 C38 C39 177.23(17) . . . . ?
C58 C26 C38 C45 -178.97(16) . . . . ?
C56 C26 C38 C45 -0.5(3) . . . . ?
C58 N1 C39 C38 -1.57(19) . . . . ?
C58 N1 C39 C12 176.19(15) . . . . ?
C26 C38 C39 N1 1.73(19) . . . . ?
C45 C38 C39 N1 179.33(16) . . . . ?
C26 C38 C39 C12 -175.57(18) . . . . ?
C45 C38 C39 C12 2.0(3) . . . . ?
O2 C12 C39 N1 6.6(2) . . . . ?
C13 C12 C39 N1 -173.88(16) . . . . ?
O2 C12 C39 C38 -176.38(18) . . . . ?
C13 C12 C39 C38 3.2(3) . . . . ?
C53 C34 C40 C24 -1.1(2) . . . . ?
C72 C34 C40 C24 179.87(18) . . . . ?
C53 C34 C40 C49 -179.83(17) . . . . ?
C72 C34 C40 C49 1.1(3) . . . . ?
N3 C24 C40 C34 1.2(2) . . . . ?
C14 C24 C40 C34 -176.98(19) . . . . ?
N3 C24 C40 C49 179.84(17) . . . . ?
C14 C24 C40 C49 1.7(3) . . . . ?
N2 C29 C42 C32 -0.29(18) . . . . ?
C15 C29 C42 C32 174.49(16) . . . . ?
N2 C29 C42 C46 -177.28(15) . . . . ?
C15 C29 C42 C46 -2.5(3) . . . . ?
C44 C32 C42 C29 0.32(18) . . . . ?
C30 C32 C42 C29 178.61(15) . . . . ?
C44 C32 C42 C46 177.33(15) . . . . ?
C30 C32 C42 C46 -4.4(3) . . . . ?
N4 C31 C43 C36 -0.13(19) . . . . ?
C21 C31 C43 C36 -176.75(19) . . . . ?
N4 C31 C43 C41 -179.64(17) . . . . ?
C21 C31 C43 C41 3.7(3) . . . . ?
C18 C36 C43 C31 0.66(19) . . . . ?
C50 C36 C43 C31 -175.58(17) . . . . ?
C18 C36 C43 C41 -179.81(17) . . . . ?
C50 C36 C43 C41 4.0(3) . . . . ?
C68 C41 C43 C31 89.1(2) . . . . ?
C68 C41 C43 C36 -90.3(2) . . . . ?
C29 N2 C44 C32 0.05(18) . . . . ?
C29 N2 C44 C16 179.56(14) . . . . ?
C42 C32 C44 N2 -0.23(18) . . . . ?
C30 C32 C44 N2 -178.43(15) . . . . ?
C42 C32 C44 C16 -179.62(18) . . . . ?
C30 C32 C44 C16 2.2(3) . . . . ?
O3 C16 C44 N2 0.2(2) . . . . ?
C13 C16 C44 N2 -177.35(15) . . . . ?
O3 C16 C44 C32 179.57(17) . . . . ?
C13 C16 C44 C32 2.0(3) . . . . ?
C26 C38 C45 C57 91.6(2) . . . . ?
C39 C38 C45 C57 -85.6(2) . . . . ?
C29 C42 C46 C55 -98.3(2) . . . . ?
C32 C42 C46 C55 85.3(2) . . . . ?
C28 C27 C47 C25 0.0(3) . . . . ?
C59 C25 C47 C27 -1.6(3) . . . . ?
C18 C25 C47 C27 174.46(17) . . . . ?
C34 C40 C49 C67 88.9(2) . . . . ?
C24 C40 C49 C67 -89.6(2) . . . . ?
C18 C36 C50 C62 -63.1(3) . . . . ?
C43 C36 C50 C62 112.4(2) . . . . ?
C54 C28 C51 C61 -113(8) . . . . ?
C27 C28 C51 C61 65(8) . . . . ?
C24 N3 C53 C34 0.2(2) . . . . ?
C40 C34 C53 N3 0.6(2) . . . . ?
C72 C34 C53 N3 179.63(17) . . . . ?
C27 C28 C54 C59 -2.1(3) . . . . ?
C51 C28 C54 C59 176.18(19) . . . . ?
C58 C26 C56 C65 -8.0(3) . . . . ?
C38 C26 C56 C65 173.78(17) . . . . ?
C39 N1 C58 C26 0.8(2) . . . . ?
C38 C26 C58 N1 0.3(2) . . . . ?
C56 C26 C58 N1 -178.16(17) . . . . ?
C28 C54 C59 C25 0.5(3) . . . . ?
C47 C25 C59 C54 1.3(3) . . . . ?
C18 C25 C59 C54 -174.67(18) . . . . ?
C16 O3 B1 F2 -81.30(18) . . . . ?
C16 O3 B1 F1 157.01(13) . . . . ?
C16 O3 B1 O2 39.8(2) . . . . ?
C12 O2 B1 F2 82.15(18) . . . . ?
C12 O2 B1 F1 -155.76(14) . . . . ?
C12 O2 B1 O3 -38.8(2) . . . . ?
C53 C34 C72 C69 3.9(3) . . . . ?
C40 C34 C72 C69 -177.24(18) . . . . ?
C23 C21 O4 B2 -8.7(2) . . . . ?
C31 C21 O4 B2 172.24(15) . . . . ?
F5 B2 O4 C21 137.95(16) . . . . ?
F3 B2 O4 C21 -101.98(19) . . . . ?
O5 B2 O4 C21 19.9(2) . . . . ?
C23 C14 O5 B2 9.3(3) . . . . ?
C24 C14 O5 B2 -171.26(15) . . . . ?
F5 B2 O5 C14 -138.45(16) . . . . ?
F3 B2 O5 C14 101.99(18) . . . . ?
O4 B2 O5 C14 -20.2(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 161.8 8.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139182061
