#------------------------------------------------------------------------------
#$Date: 2024-06-08 00:39:51 +0200 (Sat 08 de Jun de 2024) $
#$Revision: 292263 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/88/7248822.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_7248822
loop_
_publ_author_name
'Delegkou, Maria-Ioanna'
'Panagiotou, Nikos'
'Papatriantafyllopoulou, Constantina'
'Tasiopoulos, Anastasios'
'Papaioannou, Dionissios A.'
'Perlepes, Spyros'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Solvatomorphism with polar protic/aprotic and non-polar solvents in a
 series of complexes derived from the
 5-phenylimidazole/tetrafluoroborate/copper(II) reaction system
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00304G
_journal_year                    2024
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, C4 H10 O'
_chemical_formula_sum            'C40 H42 B2 Cu F8 N8 O'
_chemical_formula_weight         887.97
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.221(8)
_cell_angle_beta                 93.854(8)
_cell_angle_gamma                107.301(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5831(9)
_cell_length_b                   9.7612(11)
_cell_length_c                   12.8928(11)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4120
_cell_measurement_theta_min      3.5660
_cell_volume                     1013.80(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
'PLATON v.270519 (Spek, 2009); MERCURY v.2020.3.0 (Macrae et al. 2020)'
_computing_publication_material
'WINGX v.2018.3 (Farrugia, 2012); OLEX2 v.1.3.0 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7573
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.954
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             457
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: iso-pentanol/diethyl ether'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0466
_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)+(0.0343P)²+0.4475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3229
_reflns_number_total             4186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00304g2.cif
_cod_data_source_block           15
_cod_database_code               7248822
_shelx_shelxl_version_number     2019/3
_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   0.876
_shelx_estimated_absorpt_t_max   0.952
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
Cu Cu 0.500000 0.500000 0.500000 0.01757(14) Uani 1 2 d S . P . .
N1A N 0.7595(3) 0.8945(2) 0.42587(16) 0.0183(5) Uani 1 1 d D . . . .
H1A H 0.763(3) 0.980(2) 0.420(2) 0.027 Uiso 1 1 d D U . . .
C2A C 0.6376(3) 0.8036(3) 0.46522(18) 0.0189(6) Uani 1 1 d . . . . .
H2A H 0.547480 0.828145 0.492528 0.023 Uiso 1 1 calc R U . . .
N3A N 0.6600(2) 0.6746(2) 0.46080(15) 0.0172(5) Uani 1 1 d . . . . .
C4A C 0.8049(3) 0.6859(3) 0.41731(18) 0.0178(6) Uani 1 1 d . . . . .
H4A H 0.852714 0.609777 0.404972 0.021 Uiso 1 1 calc R U . . .
C5A C 0.8694(3) 0.8224(3) 0.39459(18) 0.0163(5) Uani 1 1 d . . . . .
C6A C 1.0193(3) 0.8884(3) 0.34858(18) 0.0156(5) Uani 1 1 d . . . . .
C7A C 1.0426(3) 1.0156(3) 0.3056(2) 0.0230(6) Uani 1 1 d . . . . .
H7A H 0.959873 1.062181 0.306466 0.028 Uiso 1 1 calc R U . . .
C8A C 1.1847(3) 1.0742(3) 0.2618(2) 0.0275(7) Uani 1 1 d . . . . .
H8A H 1.199496 1.161379 0.233735 0.033 Uiso 1 1 calc R U . . .
C9A C 1.3067(3) 1.0067(3) 0.2585(2) 0.0256(6) Uani 1 1 d . . . . .
H9A H 1.403714 1.046592 0.227384 0.031 Uiso 1 1 calc R U . . .
C10A C 1.2846(3) 0.8811(3) 0.3009(2) 0.0234(6) Uani 1 1 d . . . . .
H10A H 1.367332 0.834614 0.299212 0.028 Uiso 1 1 calc R U . . .
C11A C 1.1438(3) 0.8225(3) 0.34582(19) 0.0198(6) Uani 1 1 d . . . . .
H11A H 1.131048 0.736510 0.375209 0.024 Uiso 1 1 calc R U . . .
N1B N 0.8731(3) 0.5755(3) 0.74179(17) 0.0198(5) Uani 1 1 d D . . . .
H1B H 0.976(2) 0.606(3) 0.762(2) 0.030 Uiso 1 1 d D U . . .
C2B C 0.8117(3) 0.5642(3) 0.64155(19) 0.0193(6) Uani 1 1 d . . . . .
H2B H 0.876271 0.590489 0.586222 0.023 Uiso 1 1 calc R U . . .
N3B N 0.6499(2) 0.5120(2) 0.62965(15) 0.0173(5) Uani 1 1 d . . . . .
C4B C 0.6065(3) 0.4888(3) 0.72855(19) 0.0259(7) Uani 1 1 d . . . . .
H4B H 0.497129 0.451894 0.744876 0.031 Uiso 1 1 calc R U . . .
C5B C 0.7441(3) 0.5268(3) 0.79912(19) 0.0233(6) Uani 1 1 d . . . . .
C6B C 0.7756(8) 0.5512(7) 0.9136(4) 0.020(2) Uani 0.5 1 d G U P A 1
C7B C 0.9192(9) 0.6488(9) 0.9690(6) 0.0219(18) Uani 0.5 1 d G U P A 1
H7B H 0.998696 0.707394 0.932451 0.026 Uiso 0.5 1 calc R U P A 1
C8B C 0.9466(7) 0.6609(8) 1.0777(6) 0.028(2) Uani 0.5 1 d G U P A 1
H8B H 1.044927 0.727783 1.115577 0.033 Uiso 0.5 1 calc R U P A 1
C9B C 0.8305(6) 0.5754(6) 1.1310(5) 0.028(2) Uani 0.5 1 d G U P A 1
H9B H 0.849284 0.583645 1.205438 0.033 Uiso 0.5 1 calc R U P A 1
C10B C 0.6869(6) 0.4777(5) 1.0757(4) 0.0267(14) Uani 0.5 1 d G U P A 1
H10B H 0.607411 0.419114 1.112175 0.032 Uiso 0.5 1 calc R U P A 1
C11B C 0.6595(6) 0.4656(5) 0.9670(4) 0.0225(13) Uani 0.5 1 d G U P A 1
H11B H 0.561177 0.398723 0.929048 0.027 Uiso 0.5 1 calc R U P A 1
C6C C 0.7605(9) 0.5116(7) 0.9142(4) 0.018(2) Uani 0.5 1 d G U P A 2
C7C C 0.8675(9) 0.6309(8) 0.9814(5) 0.028(2) Uani 0.5 1 d G U P A 2
H7C H 0.929976 0.712448 0.953667 0.034 Uiso 0.5 1 calc R U P A 2
C8C C 0.8834(8) 0.6313(8) 1.0891(6) 0.031(2) Uani 0.5 1 d G U P A 2
H8C H 0.956830 0.713059 1.135167 0.037 Uiso 0.5 1 calc R U P A 2
C9C C 0.7924(7) 0.5124(6) 1.1295(5) 0.031(2) Uani 0.5 1 d G U P A 2
H9C H 0.803284 0.512622 1.203358 0.037 Uiso 0.5 1 calc R U P A 2
C10C C 0.6854(6) 0.3931(6) 1.0623(3) 0.0318(15) Uani 0.5 1 d G U P A 2
H10C H 0.622889 0.311571 1.090047 0.038 Uiso 0.5 1 calc R U P A 2
C11C C 0.6694(6) 0.3928(6) 0.9546(4) 0.0274(14) Uani 0.5 1 d G U P A 2
H11C H 0.596035 0.310955 0.908546 0.033 Uiso 0.5 1 calc R U P A 2
B B 0.2662(4) 0.7213(3) 0.6275(2) 0.0197(6) Uani 1 1 d . . . . .
F1 F 0.39478(18) 0.66231(17) 0.62722(12) 0.0267(4) Uani 1 1 d . . . . .
F2 F 0.3226(2) 0.86001(18) 0.60206(15) 0.0421(5) Uani 1 1 d . . . . .
F3 F 0.2092(2) 0.7289(2) 0.72515(13) 0.0479(5) Uani 1 1 d . . . . .
F4 F 0.13901(18) 0.63503(18) 0.55171(11) 0.0274(4) Uani 1 1 d . . . . .
O O 0.500000 0.000000 1.000000 0.0582(10) Uani 1 2 d S . P . .
C12A C 0.2595(15) 0.0555(12) 0.9444(12) 0.064(3) Uani 0.45 1 d . U P B 1
H12A H 0.282305 0.135485 1.004257 0.096 Uiso 0.45 1 calc R U P B 1
H12B H 0.140595 0.008162 0.929097 0.096 Uiso 0.45 1 calc R U P B 1
H12C H 0.302493 0.094007 0.882339 0.096 Uiso 0.45 1 calc R U P B 1
C13A C 0.3427(9) -0.0560(9) 0.9717(6) 0.0361(16) Uani 0.45 1 d . U P B 1
H13A H 0.290435 -0.101596 1.029673 0.043 Uiso 0.45 1 calc R U P B 1
H13B H 0.323788 -0.133619 0.909458 0.043 Uiso 0.45 1 calc R U P B 1
C12B C 0.2176(12) -0.0174(10) 0.9545(8) 0.053(2) Uani 0.55 1 d . U P B 2
H12D H 0.154242 0.046511 0.937226 0.079 Uiso 0.55 1 calc R U P B 2
H12E H 0.180676 -0.058106 1.017070 0.079 Uiso 0.55 1 calc R U P B 2
H12F H 0.200975 -0.096813 0.894872 0.079 Uiso 0.55 1 calc R U P B 2
C13B C 0.3931(9) 0.0667(8) 0.9759(5) 0.0495(16) Uani 0.55 1 d . U P B 2
H13C H 0.425241 0.110719 0.912867 0.059 Uiso 0.55 1 calc R U P B 2
H13D H 0.405431 0.147929 1.034608 0.059 Uiso 0.55 1 calc R U P B 2
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'
Cu Cu 0.3201 1.2651 '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
N3A Cu N3A 180.0 . 2_666 ?
N3A Cu N3B 88.75(8) . 2_666 ?
N3A Cu N3B 91.25(8) 2_666 2_666 ?
N3A Cu N3B 91.25(8) . . ?
N3A Cu N3B 88.75(8) 2_666 . ?
N3B Cu N3B 180.0 2_666 . ?
C2A N1A C5A 108.9(2) . . ?
C2A N1A H1A 123.3(19) . . ?
C5A N1A H1A 127.8(19) . . ?
N3A C2A N1A 110.5(2) . . ?
N3A C2A H2A 124.7 . . ?
N1A C2A H2A 124.7 . . ?
C2A N3A C4A 106.0(2) . . ?
C2A N3A Cu 124.61(17) . . ?
C4A N3A Cu 129.21(17) . . ?
C5A C4A N3A 110.1(2) . . ?
C5A C4A H4A 125.0 . . ?
N3A C4A H4A 125.0 . . ?
C4A C5A N1A 104.5(2) . . ?
C4A C5A C6A 131.2(2) . . ?
N1A C5A C6A 124.3(2) . . ?
C7A C6A C11A 118.2(2) . . ?
C7A C6A C5A 122.0(2) . . ?
C11A C6A C5A 119.8(2) . . ?
C8A C7A C6A 120.6(2) . . ?
C8A C7A H7A 119.7 . . ?
C6A C7A H7A 119.7 . . ?
C7A C8A C9A 120.7(2) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C10A C9A C8A 119.1(3) . . ?
C10A C9A H9A 120.5 . . ?
C8A C9A H9A 120.5 . . ?
C11A C10A C9A 120.7(2) . . ?
C11A C10A H10A 119.6 . . ?
C9A C10A H10A 119.6 . . ?
C10A C11A C6A 120.7(2) . . ?
C10A C11A H11A 119.6 . . ?
C6A C11A H11A 119.6 . . ?
C2B N1B C5B 108.2(2) . . ?
C2B N1B H1B 122.9(19) . . ?
C5B N1B H1B 128.9(19) . . ?
N3B C2B N1B 111.2(2) . . ?
N3B C2B H2B 124.4 . . ?
N1B C2B H2B 124.4 . . ?
C2B N3B C4B 105.6(2) . . ?
C2B N3B Cu 126.26(16) . . ?
C4B N3B Cu 127.48(17) . . ?
C5B C4B N3B 109.8(2) . . ?
C5B C4B H4B 125.1 . . ?
N3B C4B H4B 125.1 . . ?
C4B C5B N1B 105.2(2) . . ?
C4B C5B C6B 134.7(3) . . ?
N1B C5B C6B 118.8(3) . . ?
C4B C5B C6C 129.5(4) . . ?
N1B C5B C6C 125.2(3) . . ?
C7B C6B C11B 120.0 . . ?
C7B C6B C5B 122.7(4) . . ?
C11B C6B C5B 117.2(4) . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C6B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C6B C11B H11B 120.0 . . ?
C7C C6C C11C 120.0 . . ?
C7C C6C C5B 115.6(4) . . ?
C11C C6C C5B 124.2(4) . . ?
C8C C7C C6C 120.0 . . ?
C8C C7C H7C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C7C C8C C9C 120.0 . . ?
C7C C8C H8C 120.0 . . ?
C9C C8C H8C 120.0 . . ?
C10C C9C C8C 120.0 . . ?
C10C C9C H9C 120.0 . . ?
C8C C9C H9C 120.0 . . ?
C11C C10C C9C 120.0 . . ?
C11C C10C H10C 120.0 . . ?
C9C C10C H10C 120.0 . . ?
C10C C11C C6C 120.0 . . ?
C10C C11C H11C 120.0 . . ?
C6C C11C H11C 120.0 . . ?
F3 B F1 110.9(2) . . ?
F3 B F4 109.3(2) . . ?
F1 B F4 109.2(2) . . ?
F3 B F2 110.0(2) . . ?
F1 B F2 108.3(2) . . ?
F4 B F2 109.1(2) . . ?
C13A O C13A 180.0 2_657 . ?
C13A O C13B 51.5(4) 2_657 2_657 ?
C13A O C13B 128.5(4) . 2_657 ?
C13B O C13B 180.0 . 2_657 ?
C13A C12A H12A 109.5 . . ?
C13A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C13A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
O C13A C12A 113.6(7) . . ?
O C13A H13A 108.8 . . ?
C12A C13A H13A 108.8 . . ?
O C13A H13B 108.8 . . ?
C12A C13A H13B 108.8 . . ?
H13A C13A H13B 107.7 . . ?
C13B C12B H12D 109.5 . . ?
C13B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C13B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O C13B C12B 119.0(7) . . ?
O C13B H13C 107.6 . . ?
C12B C13B H13C 107.6 . . ?
O C13B H13D 107.6 . . ?
C12B C13B H13D 107.6 . . ?
H13C C13B H13D 107.0 . . ?
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
Cu N3A 1.998(2) . ?
Cu N3A 1.998(2) 2_666 ?
Cu N3B 2.0073(19) 2_666 ?
Cu N3B 2.0073(19) . ?
N1A C2A 1.337(3) . ?
N1A C5A 1.383(3) . ?
N1A H1A 0.838(17) . ?
C2A N3A 1.323(3) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.379(3) . ?
C4A C5A 1.365(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.463(3) . ?
C6A C7A 1.398(3) . ?
C6A C11A 1.402(3) . ?
C7A C8A 1.379(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.392(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.381(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.378(4) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
N1B C2B 1.339(3) . ?
N1B C5B 1.377(3) . ?
N1B H1B 0.849(17) . ?
C2B N3B 1.319(3) . ?
C2B H2B 0.9500 . ?
N3B C4B 1.383(3) . ?
C4B C5B 1.363(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.455(6) . ?
C5B C6C 1.513(6) . ?
C6B C7B 1.388(4) . ?
C6B C11B 1.388(4) . ?
C7B C8B 1.388(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.388(4) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.388(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.388(4) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C6C C7C 1.385(4) . ?
C6C C11C 1.385(4) . ?
C7C C8C 1.385(4) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.385(4) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.385(4) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.385(4) . ?
C10C H10C 0.9500 . ?
C11C H11C 0.9500 . ?
B F3 1.381(3) . ?
B F1 1.389(3) . ?
B F4 1.389(3) . ?
B F2 1.390(3) . ?
O C13A 1.301(7) 2_657 ?
O C13A 1.301(7) . ?
O C13B 1.318(6) . ?
O C13B 1.318(6) 2_657 ?
C12A C13A 1.534(13) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C12B C13B 1.471(12) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
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
_geom_hbond_publ_flag
N1A H1A F2 0.838(17) 1.963(19) 2.754(3) 157(3) 2_676 yes
N1B H1B F3 0.849(17) 2.13(2) 2.866(3) 144(2) 1_655 yes
