#------------------------------------------------------------------------------
#$Date: 2024-06-08 00:39:51 +0200 (Sat 08 de Jun de 2024) $
#$Revision: 292263 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/88/7248817.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_7248817
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, 2(C4 H10 O)'
_chemical_formula_sum            'C44 H52 B2 Cu F8 N8 O2'
_chemical_formula_weight         962.09
_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                110.200(13)
_cell_angle_beta                 94.866(11)
_cell_angle_gamma                105.768(12)
_cell_formula_units_Z            1
_cell_length_a                   9.2904(12)
_cell_length_b                   9.9448(16)
_cell_length_c                   14.0725(19)
_cell_measurement_reflns_used    2349
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8880
_cell_measurement_theta_min      4.2450
_cell_volume                     1151.1(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0614
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8798
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.899
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59984
_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            'pale purple'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             499
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: iso-butanol/n-hexane'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.394
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0573P)²+0.5994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3222
_reflns_number_total             4261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00304g2.cif
_cod_data_source_block           7
_cod_database_code               7248817
_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   0.912
_shelx_estimated_absorpt_t_max   0.947
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 0.0248(2) Uani 1 2 d S . P . .
N1A N 0.2834(3) 0.1656(3) 0.5976(2) 0.0216(6) Uani 1 1 d D . . . .
H1A H 0.284(4) 0.086(3) 0.605(3) 0.032 Uiso 1 1 d D U . . .
C2A C 0.3975(4) 0.2433(4) 0.5659(2) 0.0226(7) Uani 1 1 d . . . . .
H2A H 0.489016 0.220002 0.555507 0.027 Uiso 1 1 calc R U . . .
N3A N 0.3653(3) 0.3564(3) 0.55122(18) 0.0224(6) Uani 1 1 d . . . . .
C4A C 0.2233(3) 0.3500(3) 0.5737(2) 0.0218(7) Uani 1 1 d . . . . .
H4A H 0.170257 0.417746 0.569670 0.026 Uiso 1 1 calc R U . . .
C5A C 0.1699(4) 0.2304(3) 0.6029(2) 0.0196(7) Uani 1 1 d . . . . .
C6A C 0.0255(4) 0.1750(4) 0.6334(2) 0.0225(7) Uani 1 1 d . . . . .
C7A C -0.0258(4) 0.0295(4) 0.6341(2) 0.0235(7) Uani 1 1 d . . . . .
H7A H 0.034318 -0.035437 0.615350 0.028 Uiso 1 1 calc R U . . .
C8A C -0.1631(4) -0.0201(4) 0.6618(2) 0.0307(8) Uani 1 1 d . . . . .
H8A H -0.196388 -0.118615 0.662879 0.037 Uiso 1 1 calc R U . . .
C9A C -0.2532(4) 0.0724(4) 0.6880(3) 0.0359(9) Uani 1 1 d . . . . .
H9A H -0.348407 0.037328 0.706234 0.043 Uiso 1 1 calc R U . . .
C10A C -0.2029(4) 0.2169(5) 0.6875(3) 0.0377(9) Uani 1 1 d . . . . .
H10A H -0.264035 0.280934 0.705319 0.045 Uiso 1 1 calc R U . . .
C11A C -0.0645(4) 0.2679(4) 0.6613(3) 0.0332(8) Uani 1 1 d . . . . .
H11A H -0.030286 0.367535 0.662217 0.040 Uiso 1 1 calc R U . . .
N1B N 0.8481(4) 0.6596(4) 0.7553(2) 0.0367(8) Uani 1 1 d D U . . .
H1B H 0.935(3) 0.667(5) 0.779(3) 0.055 Uiso 1 1 d D U . . .
C2B C 0.7897(4) 0.5865(4) 0.6538(2) 0.0320(8) Uani 1 1 d . U . . .
H2B H 0.842149 0.540740 0.603459 0.038 Uiso 1 1 calc R U . . .
N3B N 0.6475(3) 0.5876(3) 0.63425(19) 0.0278(7) Uani 1 1 d . U . . .
C4B C 0.6164(4) 0.6639(4) 0.7271(2) 0.0376(9) Uani 1 1 d . U . . .
H4B H 0.522651 0.682342 0.737371 0.045 Uiso 1 1 calc R U . . .
C5B C 0.7417(4) 0.7094(4) 0.8030(2) 0.0405(10) Uani 1 1 d D U . . .
C6B C 0.7526(5) 0.8162(6) 0.9181(3) 0.0211(19) Uani 0.5 1 d DG U P A 1
C7B C 0.8935(4) 0.8595(6) 0.9819(3) 0.0283(15) Uani 0.5 1 d G U P A 1
H7B H 0.978299 0.841255 0.952753 0.034 Uiso 0.5 1 calc R U P A 1
C8B C 0.9103(5) 0.9294(6) 1.0883(3) 0.0300(15) Uani 0.5 1 d G U P A 1
H8B H 1.006597 0.959014 1.131867 0.036 Uiso 0.5 1 calc R U P A 1
C9B C 0.7862(6) 0.9561(6) 1.1309(3) 0.031(2) Uani 0.5 1 d G U P A 1
H9B H 0.797718 1.003905 1.203580 0.037 Uiso 0.5 1 calc R U P A 1
C10B C 0.6453(5) 0.9128(6) 1.0671(4) 0.0291(17) Uani 0.5 1 d G U P A 1
H10B H 0.560538 0.931037 1.096182 0.035 Uiso 0.5 1 calc R U P A 1
C11B C 0.6285(4) 0.8429(6) 0.9607(4) 0.0270(19) Uani 0.5 1 d G U P A 1
H11B H 0.532236 0.813277 0.917069 0.032 Uiso 0.5 1 calc R U P A 1
C6C C 0.7774(6) 0.7747(5) 0.9142(2) 0.0210(19) Uani 0.5 1 d DG U P A 2
C7C C 0.8808(5) 0.7545(5) 0.9811(3) 0.0271(15) Uani 0.5 1 d G U P A 2
H7C H 0.936760 0.687687 0.954356 0.032 Uiso 0.5 1 calc R U P A 2
C8C C 0.9022(5) 0.8321(6) 1.0871(3) 0.0328(16) Uani 0.5 1 d G U P A 2
H8C H 0.972838 0.818273 1.132841 0.039 Uiso 0.5 1 calc R U P A 2
C9C C 0.8202(6) 0.9299(6) 1.1262(3) 0.029(2) Uani 0.5 1 d G U P A 2
H9C H 0.834884 0.982901 1.198665 0.034 Uiso 0.5 1 calc R U P A 2
C10C C 0.7169(6) 0.9501(5) 1.0593(4) 0.0290(18) Uani 0.5 1 d G U P A 2
H10C H 0.660851 1.016944 1.086006 0.035 Uiso 0.5 1 calc R U P A 2
C11C C 0.6954(5) 0.8725(5) 0.9533(4) 0.0261(18) Uani 0.5 1 d G U P A 2
H11C H 0.624771 0.886360 0.907521 0.031 Uiso 0.5 1 calc R U P A 2
B B 0.2746(5) 0.7630(5) 0.6226(3) 0.0403(10) Uani 1 1 d D U . . .
F1 F 0.3524(2) 0.6803(2) 0.55873(14) 0.0337(5) Uani 1 1 d . U . . .
F2A F 0.2882(8) 0.9065(7) 0.6348(4) 0.0418(13) Uani 0.5 1 d . U P B 1
F3A F 0.3648(6) 0.8051(6) 0.7199(4) 0.0377(11) Uani 0.5 1 d . U P B 1
F4A F 0.1196(10) 0.6670(8) 0.5840(7) 0.0437(16) Uani 0.5 1 d D U P B 1
F2B F 0.3247(7) 0.8972(7) 0.5988(4) 0.0423(14) Uani 0.5 1 d D U P B 2
F3B F 0.2908(6) 0.7576(6) 0.7254(3) 0.0348(11) Uani 0.5 1 d D U P B 2
F4B F 0.1254(11) 0.7098(8) 0.6054(7) 0.0426(16) Uani 0.5 1 d . U P B 2
OA1 O 0.1599(10) 0.6700(12) 0.8200(6) 0.0283(15) Uani 0.5 1 d D U P C 1
HA1 H 0.233(6) 0.696(10) 0.792(6) 0.042 Uiso 0.5 1 d D U P D 1
C12A C 0.2488(9) 0.7226(9) 0.9229(5) 0.0319(16) Uani 0.5 1 d . U P C 1
H12A H 0.203342 0.787338 0.973317 0.048 Uiso 0.5 1 calc R U P C 1
H12B H 0.354185 0.783814 0.926227 0.048 Uiso 0.5 1 calc R U P C 1
C13A C 0.2519(10) 0.5883(11) 0.9499(7) 0.0328(19) Uani 0.5 1 d . U P C 1
H13A H 0.144660 0.520661 0.937090 0.049 Uiso 0.5 1 calc R U P C 1
C14A C 0.3211(10) 0.6462(10) 1.0648(6) 0.044(2) Uani 0.5 1 d . U P C 1
H14A H 0.324122 0.560466 1.083283 0.065 Uiso 0.5 1 calc R U P C 1
H14B H 0.258559 0.699139 1.105702 0.065 Uiso 0.5 1 calc R U P C 1
H14C H 0.424956 0.716001 1.078951 0.065 Uiso 0.5 1 calc R U P C 1
C15A C 0.341(3) 0.498(3) 0.886(2) 0.035(3) Uani 0.5 1 d . U P C 1
H15A H 0.345198 0.416058 0.907974 0.053 Uiso 0.5 1 calc R U P C 1
H15B H 0.445154 0.564581 0.894349 0.053 Uiso 0.5 1 calc R U P C 1
H15C H 0.291231 0.455447 0.812620 0.053 Uiso 0.5 1 calc R U P C 1
OB1 O 0.1041(7) 0.6405(9) 0.8400(5) 0.0301(15) Uani 0.5 1 d D U P E 2
HB1 H 0.162(13) 0.67(2) 0.802(10) 0.045 Uiso 0.5 1 d D U P F 2
C12B C 0.1738(9) 0.6577(9) 0.9405(5) 0.0301(16) Uani 0.5 1 d . U P E 2
H12C H 0.105989 0.683871 0.989602 0.045 Uiso 0.5 1 calc R U P E 2
H12D H 0.271348 0.742205 0.964951 0.045 Uiso 0.5 1 calc R U P E 2
C13B C 0.2040(11) 0.5148(11) 0.9399(8) 0.035(2) Uani 0.5 1 d . U P E 2
H13B H 0.105204 0.429644 0.912715 0.053 Uiso 0.5 1 calc R U P E 2
C14B C 0.2604(9) 0.5406(10) 1.0530(6) 0.044(2) Uani 0.5 1 d . U P E 2
H14D H 0.180752 0.557670 1.092607 0.066 Uiso 0.5 1 calc R U P E 2
H14E H 0.352585 0.629280 1.082869 0.066 Uiso 0.5 1 calc R U P E 2
H14F H 0.283713 0.451300 1.055323 0.066 Uiso 0.5 1 calc R U P E 2
C15B C 0.317(3) 0.472(3) 0.873(2) 0.040(4) Uani 0.5 1 d . U P E 2
H15D H 0.318711 0.370638 0.865447 0.060 Uiso 0.5 1 calc R U P E 2
H15E H 0.419028 0.545302 0.904717 0.060 Uiso 0.5 1 calc R U P E 2
H15F H 0.285966 0.471542 0.804200 0.060 Uiso 0.5 1 calc R U P E 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
N3B Cu N3B 180.0 . 2_666 ?
N3B Cu N3A 89.10(10) . . ?
N3B Cu N3A 90.90(10) 2_666 . ?
N3B Cu N3A 90.90(10) . 2_666 ?
N3B Cu N3A 89.10(10) 2_666 2_666 ?
N3A Cu N3A 180.00(11) . 2_666 ?
C2A N1A C5A 108.6(3) . . ?
C2A N1A H1A 122(3) . . ?
C5A N1A H1A 129(3) . . ?
N3A C2A N1A 110.5(3) . . ?
N3A C2A H2A 124.7 . . ?
N1A C2A H2A 124.7 . . ?
C2A N3A C4A 106.5(3) . . ?
C2A N3A Cu 124.7(2) . . ?
C4A N3A Cu 128.8(2) . . ?
C5A C4A N3A 109.4(3) . . ?
C5A C4A H4A 125.3 . . ?
N3A C4A H4A 125.3 . . ?
C4A C5A N1A 105.0(3) . . ?
C4A C5A C6A 130.7(3) . . ?
N1A C5A C6A 124.4(3) . . ?
C11A C6A C7A 118.7(3) . . ?
C11A C6A C5A 119.5(3) . . ?
C7A C6A C5A 121.7(3) . . ?
C8A C7A C6A 120.3(3) . . ?
C8A C7A H7A 119.8 . . ?
C6A C7A H7A 119.8 . . ?
C7A C8A C9A 120.6(3) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C8A C9A C10A 119.3(3) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C11A C10A C9A 120.3(4) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C10A C11A C6A 120.7(3) . . ?
C10A C11A H11A 119.7 . . ?
C6A C11A H11A 119.7 . . ?
C2B N1B C5B 108.7(3) . . ?
C2B N1B H1B 121(3) . . ?
C5B N1B H1B 130(3) . . ?
N3B C2B N1B 109.8(4) . . ?
N3B C2B H2B 125.1 . . ?
N1B C2B H2B 125.1 . . ?
C2B N3B C4B 106.3(3) . . ?
C2B N3B Cu 129.6(3) . . ?
C4B N3B Cu 124.1(3) . . ?
N3B C4B C5B 109.1(4) . . ?
N3B C4B H4B 125.4 . . ?
C5B C4B H4B 125.4 . . ?
N1B C5B C4B 106.0(3) . . ?
N1B C5B C6C 116.5(4) . . ?
C4B C5B C6C 136.8(4) . . ?
N1B C5B C6B 130.8(3) . . ?
C4B C5B C6B 122.7(4) . . ?
C7B C6B C11B 120.0 . . ?
C7B C6B C5B 114.2(3) . . ?
C11B C6B C5B 124.6(3) . . ?
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 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B 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 128.8(4) . . ?
C11C C6C C5B 111.2(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 . . ?
C9C C10C C11C 120.0 . . ?
C9C C10C H10C 120.0 . . ?
C11C C10C H10C 120.0 . . ?
C10C C11C C6C 120.0 . . ?
C10C C11C H11C 120.0 . . ?
C6C C11C H11C 120.0 . . ?
F4B B F1 118.9(4) . . ?
F2A B F1 122.3(4) . . ?
F2A B F3A 93.9(4) . . ?
F1 B F3A 100.8(4) . . ?
F2A B F4A 111.2(6) . . ?
F1 B F4A 102.5(4) . . ?
F3A B F4A 127.9(6) . . ?
F4B B F3B 92.8(6) . . ?
F1 B F3B 112.7(4) . . ?
F4B B F2B 111.0(6) . . ?
F1 B F2B 96.9(4) . . ?
F3B B F2B 126.4(4) . . ?
C12A OA1 HA1 97(5) . . ?
OA1 C12A C13A 109.7(7) . . ?
OA1 C12A H12A 109.7 . . ?
C13A C12A H12A 109.7 . . ?
OA1 C12A H12B 109.7 . . ?
C13A C12A H12B 109.7 . . ?
H12A C12A H12B 108.2 . . ?
C15A C13A C12A 112.1(14) . . ?
C15A C13A C14A 110.3(13) . . ?
C12A C13A C14A 108.6(7) . . ?
C15A C13A H13A 108.6 . . ?
C12A C13A H13A 108.6 . . ?
C14A C13A H13A 108.6 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12B OB1 HB1 118(10) . . ?
OB1 C12B C13B 112.2(7) . . ?
OB1 C12B H12C 109.2 . . ?
C13B C12B H12C 109.2 . . ?
OB1 C12B H12D 109.2 . . ?
C13B C12B H12D 109.2 . . ?
H12C C12B H12D 107.9 . . ?
C12B C13B C15B 113.1(14) . . ?
C12B C13B C14B 107.3(7) . . ?
C15B C13B C14B 111.5(14) . . ?
C12B C13B H13B 108.3 . . ?
C15B C13B H13B 108.3 . . ?
C14B C13B H13B 108.3 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 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
Cu N3B 1.995(2) . ?
Cu N3B 1.995(2) 2_666 ?
Cu N3A 2.005(2) . ?
Cu N3A 2.005(2) 2_666 ?
N1A C2A 1.338(4) . ?
N1A C5A 1.373(4) . ?
N1A H1A 0.842(19) . ?
C2A N3A 1.316(4) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.372(4) . ?
C4A C5A 1.371(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.465(4) . ?
C6A C11A 1.389(5) . ?
C6A C7A 1.398(4) . ?
C7A C8A 1.378(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.385(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.387(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.379(5) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
N1B C2B 1.342(4) . ?
N1B C5B 1.350(5) . ?
N1B H1B 0.827(19) . ?
C2B N3B 1.331(5) . ?
C2B H2B 0.9500 . ?
N3B C4B 1.366(5) . ?
C4B C5B 1.367(5) . ?
C4B H4B 0.9500 . ?
C5B C6C 1.439(4) . ?
C5B C6B 1.577(5) . ?
C6B C7B 1.3900 . ?
C6B C11B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C6C C7C 1.3900 . ?
C6C C11C 1.3900 . ?
C7C C8C 1.3900 . ?
C7C H7C 0.9500 . ?
C8C C9C 1.3900 . ?
C8C H8C 0.9500 . ?
C9C C10C 1.3900 . ?
C9C H9C 0.9500 . ?
C10C C11C 1.3900 . ?
C10C H10C 0.9500 . ?
C11C H11C 0.9500 . ?
B F4B 1.310(11) . ?
B F2A 1.345(8) . ?
B F1 1.389(5) . ?
B F3A 1.404(6) . ?
B F4A 1.429(8) . ?
B F3B 1.462(5) . ?
B F2B 1.452(6) . ?
OA1 C12A 1.446(11) . ?
OA1 HA1 0.84(2) . ?
C12A C13A 1.515(12) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C15A 1.51(3) . ?
C13A C14A 1.529(11) . ?
C13A H13A 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
OB1 C12B 1.438(9) . ?
OB1 HB1 0.84(2) . ?
C12B C13B 1.519(11) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C15B 1.52(3) . ?
C13B C14B 1.541(12) . ?
C13B H13B 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
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 F2A^a 0.842(19) 1.97(2) 2.812(7) 176(3) 1_545 yes
N1A H1A F2B^b 0.842(19) 1.98(2) 2.804(7) 164(4) 1_545 yes
N1B H1B OA1^a 0.827(19) 2.10(2) 2.925(10) 172(4) 1_655 yes
N1B H1B OB1^b 0.827(19) 1.84(2) 2.652(8) 165(4) 1_655 yes
OA1^a HA1^a F3A^a 0.84(2) 1.99(4) 2.790(9) 160(9) . yes
