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#$Date: 2024-07-05 18:21:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/88/7248808.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_7248808
loop_
_publ_author_name
'Delegkou, Maria-Ioanna'
'Panagiotou, Nikos'
'Papatriantafyllopoulou, Constantina'
'Tasiopoulos, Anastasios'
'Papaioannou, Dionissios'
'Perlepes, Spyros P.'
'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_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3574
_journal_page_last               3592
_journal_paper_doi               10.1039/D4CE00304G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 1.333(C4 H10 O)'
_chemical_formula_sum            'C41.333 H45.333 B2 Cu F8 N8 O1.333'
_chemical_formula_weight         912.68
_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                103.710(3)
_cell_angle_beta                 110.373(4)
_cell_angle_gamma                100.587(3)
_cell_formula_units_Z            3
_cell_length_a                   15.0482(5)
_cell_length_b                   15.3209(5)
_cell_length_c                   16.1054(7)
_cell_measurement_reflns_used    5883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8660
_cell_measurement_theta_min      3.2680
_cell_volume                     3234.0(2)
_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    'SUPERFLIP (Palatinus and Chapuis, 2007)'
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29587
_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         25.500
_diffrn_reflns_theta_min         2.819
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6422
_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    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1413
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tert-butanol'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0573
_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)+(0.0705P)²+0.9130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8556
_reflns_number_total             12042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00304g2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7248805--7248823.cif.'
_cod_database_code               7248808
_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   0.892
_shelx_estimated_absorpt_t_max   0.944
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
Cu1 Cu 0.33364(3) 0.66894(3) 0.32523(2) 0.01552(12) Uani 1 1 d . . . . .
Cu2 Cu 0.000000 0.000000 0.000000 0.01470(15) Uani 1 2 d S . P . .
N1A N 0.1416(2) 0.48208(19) 0.06464(19) 0.0190(6) Uani 1 1 d D . . . .
H1A H 0.109(2) 0.4259(15) 0.030(2) 0.029 Uiso 1 1 d D U . . .
N1B N 0.5195(2) 0.85015(18) 0.58890(18) 0.0179(6) Uani 1 1 d D . . . .
H1B H 0.544(2) 0.9071(15) 0.624(2) 0.027 Uiso 1 1 d D U . . .
N1C N 0.0986(2) 0.7575(2) 0.35572(19) 0.0197(6) Uani 1 1 d D . . . .
H1C H 0.049(2) 0.776(3) 0.337(2) 0.030 Uiso 1 1 d D U . . .
N1D N 0.5585(2) 0.5710(2) 0.27855(19) 0.0215(6) Uani 1 1 d D . . . .
H1D H 0.601(2) 0.540(2) 0.290(2) 0.032 Uiso 1 1 d D U . . .
N1E N 0.1733(2) 0.18494(19) 0.26662(18) 0.0171(6) Uani 1 1 d D . . . .
H1E H 0.202(2) 0.2426(14) 0.299(2) 0.026 Uiso 1 1 d D U . . .
N1F N -0.2440(2) 0.0978(2) -0.02614(19) 0.0206(6) Uani 1 1 d D . . . .
H1F H -0.288(2) 0.120(2) -0.055(2) 0.031 Uiso 1 1 d D U . . .
N3A N 0.23501(19) 0.59835(19) 0.19399(18) 0.0182(6) Uani 1 1 d . . . . .
N3B N 0.43163(19) 0.73607(18) 0.45654(18) 0.0163(6) Uani 1 1 d . . . . .
N3C N 0.23104(19) 0.71527(19) 0.35963(18) 0.0180(6) Uani 1 1 d . . . . .
N3D N 0.43692(19) 0.62668(19) 0.28863(18) 0.0192(6) Uani 1 1 d . . . . .
N3E N 0.08029(19) 0.06921(18) 0.13639(17) 0.0160(6) Uani 1 1 d . . . . .
N3F N -0.11051(19) 0.05048(18) 0.01121(18) 0.0180(6) Uani 1 1 d . . . . .
C9E C 0.3399(3) 0.0905(3) 0.5593(2) 0.0271(8) Uani 1 1 d . . . . .
H9E H 0.377825 0.086979 0.618819 0.033 Uiso 1 1 calc R U . . .
C10E C 0.2885(3) 0.0091(3) 0.4828(2) 0.0252(8) Uani 1 1 d . . . . .
H10E H 0.290555 -0.050423 0.489922 0.030 Uiso 1 1 calc R U . . .
C9A C -0.0034(3) 0.5744(3) -0.2354(2) 0.0274(8) Uani 1 1 d . . . . .
H9A H -0.036563 0.578056 -0.296030 0.033 Uiso 1 1 calc R U . . .
C11B C 0.5869(3) 0.6780(2) 0.7137(2) 0.0257(8) Uani 1 1 d . . . . .
H11B H 0.553502 0.622393 0.660884 0.031 Uiso 1 1 calc R U . . .
C5E C 0.1731(2) 0.1041(2) 0.2896(2) 0.0159(7) Uani 1 1 d . . . . .
C2B C 0.4619(2) 0.8279(2) 0.4980(2) 0.0193(7) Uani 1 1 d . . . . .
H2B H 0.444955 0.872093 0.467309 0.023 Uiso 1 1 calc R U . . .
C7D C 0.6655(3) 0.5855(3) 0.1554(2) 0.0266(8) Uani 1 1 d . . . . .
H7D H 0.699823 0.575676 0.212692 0.032 Uiso 1 1 calc R U . . .
C11E C 0.2339(2) 0.0150(2) 0.3957(2) 0.0228(8) Uani 1 1 d . . . . .
H11E H 0.199312 -0.040927 0.343402 0.027 Uiso 1 1 calc R U . . .
C5B C 0.5282(2) 0.7685(2) 0.6083(2) 0.0166(7) Uani 1 1 d . . . . .
C5A C 0.1441(2) 0.5615(2) 0.0394(2) 0.0190(7) Uani 1 1 d . . . . .
C11A C 0.0935(3) 0.6497(2) -0.0706(2) 0.0269(8) Uani 1 1 d . . . . .
H11A H 0.127300 0.705714 -0.018326 0.032 Uiso 1 1 calc R U . . .
C2E C 0.1178(2) 0.1610(2) 0.1747(2) 0.0162(7) Uani 1 1 d . . . . .
H2E H 0.106969 0.204474 0.141529 0.019 Uiso 1 1 calc R U . . .
C9B C 0.6857(2) 0.7523(3) 0.8783(2) 0.0241(8) Uani 1 1 d . . . . .
H9B H 0.719783 0.748204 0.938501 0.029 Uiso 1 1 calc R U . . .
C6B C 0.5845(2) 0.7649(2) 0.7018(2) 0.0181(7) Uani 1 1 d . . . . .
C8E C 0.3357(3) 0.1765(3) 0.5486(2) 0.0274(8) Uani 1 1 d . . . . .
H8E H 0.370518 0.232153 0.601215 0.033 Uiso 1 1 calc R U . . .
C2A C 0.1957(2) 0.5067(2) 0.1563(2) 0.0185(7) Uani 1 1 d . . . . .
H2A H 0.204822 0.463654 0.190155 0.022 Uiso 1 1 calc R U . . .
C6A C 0.0930(2) 0.5632(2) -0.0568(2) 0.0192(7) Uani 1 1 d . . . . .
C11D C 0.5292(3) 0.6233(2) 0.0563(2) 0.0272(8) Uani 1 1 d . . . . .
H11D H 0.468559 0.638650 0.044356 0.033 Uiso 1 1 calc R U . . .
C8A C -0.0040(3) 0.4885(3) -0.2231(2) 0.0269(8) Uani 1 1 d . . . . .
H8A H -0.037192 0.432960 -0.275905 0.032 Uiso 1 1 calc R U . . .
C4B C 0.4735(2) 0.6980(2) 0.5255(2) 0.0173(7) Uani 1 1 d . . . . .
H4B H 0.465284 0.632965 0.516300 0.021 Uiso 1 1 calc R U . . .
C9F C -0.4606(3) 0.0523(3) 0.1551(3) 0.0419(11) Uani 1 1 d . . . . .
H9F H -0.510396 0.048490 0.178717 0.050 Uiso 1 1 calc R U . . .
C10A C 0.0459(3) 0.6558(3) -0.1585(2) 0.0313(9) Uani 1 1 d . . . . .
H10A H 0.046957 0.715474 -0.166271 0.038 Uiso 1 1 calc R U . . .
C2D C 0.5005(2) 0.5835(2) 0.3249(2) 0.0203(7) Uani 1 1 d . . . . .
H2D H 0.505017 0.563578 0.377376 0.024 Uiso 1 1 calc R U . . .
C6E C 0.2290(2) 0.1009(2) 0.3838(2) 0.0177(7) Uani 1 1 d . . . . .
C2C C 0.1558(2) 0.7408(2) 0.3096(2) 0.0210(7) Uani 1 1 d . . . . .
H2C H 0.144191 0.746474 0.249511 0.025 Uiso 1 1 calc R U . . .
C4A C 0.2031(2) 0.6340(2) 0.1207(2) 0.0179(7) Uani 1 1 d . . . . .
H4A H 0.219702 0.698587 0.126054 0.021 Uiso 1 1 calc R U . . .
C5D C 0.5311(2) 0.6088(2) 0.2067(2) 0.0211(7) Uani 1 1 d . . . . .
C7E C 0.2808(2) 0.1828(2) 0.4613(2) 0.0209(7) Uani 1 1 d . . . . .
H7E H 0.278686 0.242383 0.454488 0.025 Uiso 1 1 calc R U . . .
C10B C 0.6369(3) 0.6711(3) 0.8006(2) 0.0271(8) Uani 1 1 d . . . . .
H10B H 0.637923 0.611342 0.807499 0.033 Uiso 1 1 calc R U . . .
C6F C -0.3154(3) 0.0630(3) 0.0857(2) 0.0253(8) Uani 1 1 d . . . . .
C5F C -0.2387(2) 0.0673(2) 0.0480(2) 0.0212(8) Uani 1 1 d . . . . .
C7B C 0.6357(2) 0.8459(2) 0.7800(2) 0.0208(7) Uani 1 1 d . . . . .
H7B H 0.636973 0.906059 0.773265 0.025 Uiso 1 1 calc R U . . .
C4E C 0.1138(2) 0.0328(2) 0.2082(2) 0.0180(7) Uani 1 1 d . . . . .
H4E H 0.097964 -0.032005 0.201917 0.022 Uiso 1 1 calc R U . . .
C4D C 0.4563(2) 0.6438(2) 0.2143(2) 0.0221(8) Uani 1 1 d . . . . .
H4D H 0.422321 0.675134 0.174917 0.027 Uiso 1 1 calc R U . . .
C7A C 0.0433(2) 0.4815(2) -0.1345(2) 0.0219(8) Uani 1 1 d . . . . .
H7A H 0.041745 0.421590 -0.127075 0.026 Uiso 1 1 calc R U . . .
C2F C -0.1669(2) 0.0867(2) -0.0465(2) 0.0216(8) Uani 1 1 d . . . . .
H2F H -0.154288 0.102726 -0.095677 0.026 Uiso 1 1 calc R U . . .
C8B C 0.6845(2) 0.8385(2) 0.8674(2) 0.0234(8) Uani 1 1 d . . . . .
H8B H 0.717652 0.893809 0.920549 0.028 Uiso 1 1 calc R U . . .
C10F C -0.3984(3) -0.0031(3) 0.1700(3) 0.0458(12) Uani 1 1 d . . . . .
H10F H -0.404651 -0.044775 0.204271 0.055 Uiso 1 1 calc R U . . .
C11C C 0.1480(3) 0.8078(3) 0.6010(2) 0.0278(8) Uani 1 1 d . . . . .
H11C H 0.215146 0.841941 0.620062 0.033 Uiso 1 1 calc R U . . .
C6C C 0.0917(3) 0.7520(2) 0.5082(2) 0.0220(8) Uani 1 1 d . . . . .
C7C C -0.0062(3) 0.7021(3) 0.4809(3) 0.0326(9) Uani 1 1 d . . . . .
H7C H -0.045046 0.664043 0.417416 0.039 Uiso 1 1 calc R U . . .
C7F C -0.3792(3) 0.1187(3) 0.0715(3) 0.0313(9) Uani 1 1 d . . . . .
H7F H -0.373033 0.160844 0.037622 0.038 Uiso 1 1 calc R U . . .
C5C C 0.1378(2) 0.7424(2) 0.4402(2) 0.0204(7) Uani 1 1 d . . . . .
C6D C 0.5765(2) 0.6061(2) 0.1392(2) 0.0215(8) Uani 1 1 d . . . . .
C4F C -0.1553(2) 0.0390(2) 0.0710(2) 0.0210(7) Uani 1 1 d . . . . .
H4F H -0.131475 0.014771 0.120939 0.025 Uiso 1 1 calc R U . . .
C4C C 0.2198(3) 0.7169(2) 0.4415(2) 0.0230(8) Uani 1 1 d . . . . .
H4C H 0.263250 0.702211 0.491643 0.028 Uiso 1 1 calc R U . . .
C10C C 0.1062(3) 0.8139(3) 0.6661(3) 0.0369(10) Uani 1 1 d . . . . .
H10C H 0.144386 0.852452 0.729469 0.044 Uiso 1 1 calc R U . . .
C8F C -0.4514(3) 0.1130(3) 0.1064(3) 0.0387(10) Uani 1 1 d . . . . .
H8F H -0.494535 0.151192 0.096447 0.046 Uiso 1 1 calc R U . . .
C8D C 0.7051(3) 0.5791(3) 0.0899(3) 0.0316(9) Uani 1 1 d . . . . .
H8D H 0.765611 0.563554 0.101801 0.038 Uiso 1 1 calc R U . . .
C8C C -0.0473(3) 0.7076(3) 0.5460(3) 0.0404(11) Uani 1 1 d . . . . .
H8C H -0.114206 0.672868 0.527030 0.049 Uiso 1 1 calc R U . . .
C10D C 0.5703(3) 0.6180(3) -0.0092(3) 0.0305(9) Uani 1 1 d . . . . .
H10D H 0.537782 0.630314 -0.065442 0.037 Uiso 1 1 calc R U . . .
C11F C -0.3263(3) 0.0023(3) 0.1347(3) 0.0375(10) Uani 1 1 d . . . . .
H11F H -0.283765 -0.036521 0.144452 0.045 Uiso 1 1 calc R U . . .
C9C C 0.0079(3) 0.7630(3) 0.6377(3) 0.0425(11) Uani 1 1 d . . . . .
H9C H -0.020929 0.766660 0.681805 0.051 Uiso 1 1 calc R U . . .
C9D C 0.6579(3) 0.5951(3) 0.0067(3) 0.0309(9) Uani 1 1 d . . . . .
H9D H 0.685249 0.590423 -0.038556 0.037 Uiso 1 1 calc R U . . .
B1 B 0.3737(3) 0.8770(3) 0.2444(3) 0.0210(9) Uani 1 1 d . . . . .
B2 B 0.2911(3) 0.4614(3) 0.4177(3) 0.0212(9) Uani 1 1 d . . . . .
B3 B -0.0572(3) -0.2180(3) 0.0661(3) 0.0220(9) Uani 1 1 d . . . . .
F1 F 0.39072(15) 0.81380(13) 0.29194(13) 0.0286(5) Uani 1 1 d . . . . .
F2 F 0.44197(18) 0.96446(14) 0.29715(16) 0.0448(6) Uani 1 1 d . . . . .
F3 F 0.38283(15) 0.84534(15) 0.15931(13) 0.0312(5) Uani 1 1 d . . . . .
F4 F 0.27800(16) 0.88215(18) 0.22385(15) 0.0448(6) Uani 1 1 d . . . . .
F5 F 0.30499(17) 0.51864(16) 0.36689(15) 0.0444(6) Uani 1 1 d . . . . .
F6 F 0.23015(19) 0.37426(16) 0.35873(19) 0.0606(8) Uani 1 1 d . . . . .
F7 F 0.24671(19) 0.5022(2) 0.47335(17) 0.0594(7) Uani 1 1 d . . . . .
F8 F 0.38141(17) 0.45703(17) 0.47517(16) 0.0482(6) Uani 1 1 d . . . . .
F9 F -0.06261(14) -0.13551(13) 0.04751(13) 0.0282(5) Uani 1 1 d . . . . .
F10 F -0.07324(18) -0.28626(15) -0.01653(15) 0.0464(6) Uani 1 1 d . . . . .
F11 F -0.12953(16) -0.24951(18) 0.09523(15) 0.0485(7) Uani 1 1 d . . . . .
F12 F 0.03567(15) -0.20488(16) 0.13444(15) 0.0395(6) Uani 1 1 d . . . . .
O1 O 0.91185(18) 0.78319(18) 0.28789(16) 0.0285(6) Uani 1 1 d D . . . .
H1 H 0.893(3) 0.769(3) 0.2296(14) 0.043 Uiso 1 1 d D U . . .
C12 C 0.8802(3) 0.8649(3) 0.3188(3) 0.0274(8) Uani 1 1 d . . . . .
C13 C 0.7691(3) 0.8410(3) 0.2623(3) 0.0361(10) Uani 1 1 d . . . . .
H13A H 0.754855 0.825259 0.195430 0.054 Uiso 1 1 calc R U . . .
H13B H 0.746297 0.895210 0.281594 0.054 Uiso 1 1 calc R U . . .
H13C H 0.734512 0.787173 0.273413 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9372(3) 0.9471(3) 0.3032(3) 0.0459(11) Uani 1 1 d . . . . .
H14A H 1.008515 0.956849 0.335781 0.069 Uiso 1 1 calc R U . . .
H14B H 0.920543 1.003793 0.327716 0.069 Uiso 1 1 calc R U . . .
H14C H 0.919589 0.933903 0.235935 0.069 Uiso 1 1 calc R U . . .
C15 C 0.9040(3) 0.8819(3) 0.4215(2) 0.0330(9) Uani 1 1 d . . . . .
H15A H 0.869444 0.825732 0.429370 0.050 Uiso 1 1 calc R U . . .
H15B H 0.882476 0.935317 0.445581 0.050 Uiso 1 1 calc R U . . .
H15C H 0.975699 0.895677 0.456236 0.050 Uiso 1 1 calc R U . . .
O2 O 0.7153(2) 0.4938(2) 0.33977(18) 0.0378(7) Uani 1 1 d D . . . .
H2 H 0.734(3) 0.517(3) 0.3981(14) 0.057 Uiso 1 1 d D U . . .
C16 C 0.7435(3) 0.4091(3) 0.3106(3) 0.0337(9) Uani 1 1 d . . . . .
C17 C 0.7367(3) 0.3980(3) 0.2124(3) 0.0390(10) Uani 1 1 d . . . . .
H17A H 0.669534 0.394623 0.171513 0.058 Uiso 1 1 calc R U . . .
H17B H 0.751918 0.340130 0.188365 0.058 Uiso 1 1 calc R U . . .
H17C H 0.784381 0.451930 0.213780 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6708(3) 0.3261(3) 0.3116(3) 0.0449(11) Uani 1 1 d . . . . .
H18A H 0.673082 0.337292 0.374881 0.067 Uiso 1 1 calc R U . . .
H18B H 0.689104 0.268659 0.292974 0.067 Uiso 1 1 calc R U . . .
H18C H 0.603645 0.318924 0.267592 0.067 Uiso 1 1 calc R U . . .
C19 C 0.8495(3) 0.4241(3) 0.3782(3) 0.0365(10) Uani 1 1 d . . . . .
H19A H 0.893432 0.479276 0.377238 0.055 Uiso 1 1 calc R U . . .
H19B H 0.870477 0.368587 0.359211 0.055 Uiso 1 1 calc R U . . .
H19C H 0.852629 0.434146 0.441701 0.055 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'
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 Cu1 N3A 178.51(10) . . ?
N3B Cu1 N3C 88.76(10) . . ?
N3A Cu1 N3C 91.62(10) . . ?
N3B Cu1 N3D 91.62(10) . . ?
N3A Cu1 N3D 88.06(10) . . ?
N3C Cu1 N3D 177.73(11) . . ?
N3E Cu2 N3E 180.0 . 2 ?
N3E Cu2 N3F 91.54(10) . 2 ?
N3E Cu2 N3F 88.46(10) 2 2 ?
N3E Cu2 N3F 88.46(10) . . ?
N3E Cu2 N3F 91.54(10) 2 . ?
N3F Cu2 N3F 180.0 2 . ?
C2A N1A C5A 108.8(3) . . ?
C2A N1A H1A 124(3) . . ?
C5A N1A H1A 127(3) . . ?
C2B N1B C5B 108.5(3) . . ?
C2B N1B H1B 121(2) . . ?
C5B N1B H1B 131(2) . . ?
C2C N1C C5C 108.7(3) . . ?
C2C N1C H1C 125(3) . . ?
C5C N1C H1C 126(3) . . ?
C2D N1D C5D 108.2(3) . . ?
C2D N1D H1D 124(2) . . ?
C5D N1D H1D 128(2) . . ?
C2E N1E C5E 108.3(3) . . ?
C2E N1E H1E 120(2) . . ?
C5E N1E H1E 132(2) . . ?
C2F N1F C5F 108.6(3) . . ?
C2F N1F H1F 125(2) . . ?
C5F N1F H1F 126(2) . . ?
C2A N3A C4A 105.5(3) . . ?
C2A N3A Cu1 126.8(2) . . ?
C4A N3A Cu1 127.3(2) . . ?
C2B N3B C4B 106.1(3) . . ?
C2B N3B Cu1 125.4(2) . . ?
C4B N3B Cu1 128.2(2) . . ?
C2C N3C C4C 105.5(3) . . ?
C2C N3C Cu1 130.0(2) . . ?
C4C N3C Cu1 124.2(2) . . ?
C2D N3D C4D 105.5(3) . . ?
C2D N3D Cu1 131.8(2) . . ?
C4D N3D Cu1 122.6(2) . . ?
C2E N3E C4E 105.9(3) . . ?
C2E N3E Cu2 125.5(2) . . ?
C4E N3E Cu2 128.4(2) . . ?
C2F N3F C4F 105.2(3) . . ?
C2F N3F Cu2 127.7(2) . . ?
C4F N3F Cu2 126.2(2) . . ?
C8E C9E C10E 119.8(3) . . ?
C8E C9E H9E 120.1 . . ?
C10E C9E H9E 120.1 . . ?
C9E C10E C11E 119.7(3) . . ?
C9E C10E H10E 120.1 . . ?
C11E C10E H10E 120.1 . . ?
C8A C9A C10A 119.5(3) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C10B C11B C6B 121.3(3) . . ?
C10B C11B H11B 119.4 . . ?
C6B C11B H11B 119.4 . . ?
C4E C5E N1E 105.3(3) . . ?
C4E C5E C6E 130.0(3) . . ?
N1E C5E C6E 124.7(3) . . ?
N3B C2B N1B 110.8(3) . . ?
N3B C2B H2B 124.6 . . ?
N1B C2B H2B 124.6 . . ?
C8D C7D C6D 120.9(3) . . ?
C8D C7D H7D 119.5 . . ?
C6D C7D H7D 119.5 . . ?
C6E C11E C10E 121.2(3) . . ?
C6E C11E H11E 119.4 . . ?
C10E C11E H11E 119.4 . . ?
C4B C5B N1B 105.4(3) . . ?
C4B C5B C6B 130.4(3) . . ?
N1B C5B C6B 124.2(3) . . ?
N1A C5A C4A 105.0(3) . . ?
N1A C5A C6A 125.1(3) . . ?
C4A C5A C6A 129.9(3) . . ?
C10A C11A C6A 121.4(3) . . ?
C10A C11A H11A 119.3 . . ?
C6A C11A H11A 119.3 . . ?
N3E C2E N1E 110.9(3) . . ?
N3E C2E H2E 124.6 . . ?
N1E C2E H2E 124.6 . . ?
C8B C9B C10B 119.7(3) . . ?
C8B C9B H9B 120.1 . . ?
C10B C9B H9B 120.1 . . ?
C11B C6B C7B 118.5(3) . . ?
C11B C6B C5B 119.3(3) . . ?
C7B C6B C5B 122.3(3) . . ?
C9E C8E C7E 120.7(3) . . ?
C9E C8E H8E 119.7 . . ?
C7E C8E H8E 119.7 . . ?
N3A C2A N1A 111.2(3) . . ?
N3A C2A H2A 124.4 . . ?
N1A C2A H2A 124.4 . . ?
C11A C6A C7A 118.6(3) . . ?
C11A C6A C5A 118.8(3) . . ?
C7A C6A C5A 122.7(3) . . ?
C10D C11D C6D 120.2(3) . . ?
C10D C11D H11D 119.9 . . ?
C6D C11D H11D 119.9 . . ?
C9A C8A C7A 121.3(3) . . ?
C9A C8A H8A 119.4 . . ?
C7A C8A H8A 119.4 . . ?
C5B C4B N3B 109.3(3) . . ?
C5B C4B H4B 125.4 . . ?
N3B C4B H4B 125.4 . . ?
C8F C9F C10F 120.4(4) . . ?
C8F C9F H9F 119.8 . . ?
C10F C9F H9F 119.8 . . ?
C11A C10A C9A 119.8(3) . . ?
C11A C10A H10A 120.1 . . ?
C9A C10A H10A 120.1 . . ?
N3D C2D N1D 111.5(3) . . ?
N3D C2D H2D 124.2 . . ?
N1D C2D H2D 124.2 . . ?
C11E C6E C7E 118.9(3) . . ?
C11E C6E C5E 119.3(3) . . ?
C7E C6E C5E 121.7(3) . . ?
N3C C2C N1C 110.5(3) . . ?
N3C C2C H2C 124.7 . . ?
N1C C2C H2C 124.7 . . ?
C5A C4A N3A 109.3(3) . . ?
C5A C4A H4A 125.3 . . ?
N3A C4A H4A 125.3 . . ?
C4D C5D N1D 104.9(3) . . ?
C4D C5D C6D 131.2(3) . . ?
N1D C5D C6D 123.9(3) . . ?
C6E C7E C8E 119.8(3) . . ?
C6E C7E H7E 120.1 . . ?
C8E C7E H7E 120.1 . . ?
C11B C10B C9B 119.6(3) . . ?
C11B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C11F C6F C7F 118.6(3) . . ?
C11F C6F C5F 120.3(3) . . ?
C7F C6F C5F 121.1(3) . . ?
C4F C5F N1F 105.3(3) . . ?
C4F C5F C6F 131.0(3) . . ?
N1F C5F C6F 123.6(3) . . ?
C8B C7B C6B 120.0(3) . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C5E C4E N3E 109.6(3) . . ?
C5E C4E H4E 125.2 . . ?
N3E C4E H4E 125.2 . . ?
C5D C4D N3D 109.8(3) . . ?
C5D C4D H4D 125.1 . . ?
N3D C4D H4D 125.1 . . ?
C8A C7A C6A 119.5(3) . . ?
C8A C7A H7A 120.3 . . ?
C6A C7A H7A 120.3 . . ?
N3F C2F N1F 110.9(3) . . ?
N3F C2F H2F 124.6 . . ?
N1F C2F H2F 124.6 . . ?
C9B C8B C7B 120.9(3) . . ?
C9B C8B H8B 119.5 . . ?
C7B C8B H8B 119.5 . . ?
C9F C10F C11F 119.5(4) . . ?
C9F C10F H10F 120.2 . . ?
C11F C10F H10F 120.2 . . ?
C6C C11C C10C 120.1(4) . . ?
C6C C11C H11C 119.9 . . ?
C10C C11C H11C 119.9 . . ?
C7C C6C C11C 119.6(3) . . ?
C7C C6C C5C 120.4(3) . . ?
C11C C6C C5C 119.9(3) . . ?
C8C C7C C6C 120.1(4) . . ?
C8C C7C H7C 119.9 . . ?
C6C C7C H7C 119.9 . . ?
C8F C7F C6F 120.4(4) . . ?
C8F C7F H7F 119.8 . . ?
C6F C7F H7F 119.8 . . ?
C4C C5C N1C 105.0(3) . . ?
C4C C5C C6C 131.8(3) . . ?
N1C C5C C6C 123.2(3) . . ?
C7D C6D C11D 118.6(3) . . ?
C7D C6D C5D 121.5(3) . . ?
C11D C6D C5D 119.9(3) . . ?
C5F C4F N3F 110.1(3) . . ?
C5F C4F H4F 124.9 . . ?
N3F C4F H4F 124.9 . . ?
C5C C4C N3C 110.3(3) . . ?
C5C C4C H4C 124.8 . . ?
N3C C4C H4C 124.8 . . ?
C9C C10C C11C 119.5(4) . . ?
C9C C10C H10C 120.2 . . ?
C11C C10C H10C 120.2 . . ?
C9F C8F C7F 120.1(4) . . ?
C9F C8F H8F 120.0 . . ?
C7F C8F H8F 120.0 . . ?
C7D C8D C9D 120.8(3) . . ?
C7D C8D H8D 119.6 . . ?
C9D C8D H8D 119.6 . . ?
C9C C8C C7C 120.4(4) . . ?
C9C C8C H8C 119.8 . . ?
C7C C8C H8C 119.8 . . ?
C9D C10D C11D 120.7(3) . . ?
C9D C10D H10D 119.7 . . ?
C11D C10D H10D 119.7 . . ?
C6F C11F C10F 121.0(4) . . ?
C6F C11F H11F 119.5 . . ?
C10F C11F H11F 119.5 . . ?
C8C C9C C10C 120.1(4) . . ?
C8C C9C H9C 119.9 . . ?
C10C C9C H9C 119.9 . . ?
C10D C9D C8D 118.8(3) . . ?
C10D C9D H9D 120.6 . . ?
C8D C9D H9D 120.6 . . ?
F1 B1 F4 109.5(3) . . ?
F1 B1 F2 110.3(3) . . ?
F4 B1 F2 110.9(3) . . ?
F1 B1 F3 109.2(3) . . ?
F4 B1 F3 107.9(3) . . ?
F2 B1 F3 109.0(3) . . ?
F6 B2 F5 110.0(3) . . ?
F6 B2 F8 111.5(3) . . ?
F5 B2 F8 109.6(3) . . ?
F6 B2 F7 109.7(3) . . ?
F5 B2 F7 107.2(3) . . ?
F8 B2 F7 108.7(3) . . ?
F9 B3 F11 111.3(3) . . ?
F9 B3 F12 109.8(3) . . ?
F11 B3 F12 109.7(3) . . ?
F9 B3 F10 108.3(3) . . ?
F11 B3 F10 107.8(3) . . ?
F12 B3 F10 109.9(3) . . ?
C12 O1 H1 107(3) . . ?
O1 C12 C15 106.0(3) . . ?
O1 C12 C14 108.3(3) . . ?
C15 C12 C14 111.7(3) . . ?
O1 C12 C13 108.1(3) . . ?
C15 C12 C13 110.9(3) . . ?
C14 C12 C13 111.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O2 H2 115(3) . . ?
O2 C16 C17 106.3(3) . . ?
O2 C16 C19 108.0(3) . . ?
C17 C16 C19 110.9(3) . . ?
O2 C16 C18 108.3(3) . . ?
C17 C16 C18 111.1(4) . . ?
C19 C16 C18 111.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Cu1 N3B 1.986(3) . ?
Cu1 N3A 1.996(3) . ?
Cu1 N3C 2.002(3) . ?
Cu1 N3D 2.002(3) . ?
Cu2 N3E 1.997(2) . ?
Cu2 N3E 1.997(2) 2 ?
Cu2 N3F 2.003(3) 2 ?
Cu2 N3F 2.003(3) . ?
N1A C2A 1.331(4) . ?
N1A C5A 1.368(4) . ?
N1A H1A 0.848(18) . ?
N1B C2B 1.335(4) . ?
N1B C5B 1.378(4) . ?
N1B H1B 0.851(18) . ?
N1C C2C 1.340(4) . ?
N1C C5C 1.375(4) . ?
N1C H1C 0.833(18) . ?
N1D C2D 1.342(4) . ?
N1D C5D 1.385(4) . ?
N1D H1D 0.865(18) . ?
N1E C2E 1.340(4) . ?
N1E C5E 1.373(4) . ?
N1E H1E 0.852(18) . ?
N1F C2F 1.338(4) . ?
N1F C5F 1.364(4) . ?
N1F H1F 0.851(18) . ?
N3A C2A 1.316(4) . ?
N3A C4A 1.389(4) . ?
N3B C2B 1.318(4) . ?
N3B C4B 1.388(4) . ?
N3C C2C 1.327(4) . ?
N3C C4C 1.383(4) . ?
N3D C2D 1.312(4) . ?
N3D C4D 1.396(4) . ?
N3E C2E 1.316(4) . ?
N3E C4E 1.381(4) . ?
N3F C2F 1.328(4) . ?
N3F C4F 1.379(4) . ?
C9E C8E 1.379(5) . ?
C9E C10E 1.387(5) . ?
C9E H9E 0.9500 . ?
C10E C11E 1.392(4) . ?
C10E H10E 0.9500 . ?
C9A C8A 1.375(5) . ?
C9A C10A 1.388(5) . ?
C9A H9A 0.9500 . ?
C11B C10B 1.380(4) . ?
C11B C6B 1.396(5) . ?
C11B H11B 0.9500 . ?
C5E C4E 1.362(4) . ?
C5E C6E 1.476(4) . ?
C2B H2B 0.9500 . ?
C7D C8D 1.374(5) . ?
C7D C6D 1.384(4) . ?
C7D H7D 0.9500 . ?
C11E C6E 1.386(5) . ?
C11E H11E 0.9500 . ?
C5B C4B 1.360(4) . ?
C5B C6B 1.467(4) . ?
C5A C4A 1.369(4) . ?
C5A C6A 1.481(4) . ?
C11A C10A 1.381(5) . ?
C11A C6A 1.394(5) . ?
C11A H11A 0.9500 . ?
C2E H2E 0.9500 . ?
C9B C8B 1.376(5) . ?
C9B C10B 1.392(5) . ?
C9B H9B 0.9500 . ?
C6B C7B 1.397(5) . ?
C8E C7E 1.398(5) . ?
C8E H8E 0.9500 . ?
C2A H2A 0.9500 . ?
C6A C7A 1.398(5) . ?
C11D C10D 1.391(5) . ?
C11D C6D 1.390(5) . ?
C11D H11D 0.9500 . ?
C8A C7A 1.396(5) . ?
C8A H8A 0.9500 . ?
C4B H4B 0.9500 . ?
C9F C8F 1.369(6) . ?
C9F C10F 1.374(5) . ?
C9F H9F 0.9500 . ?
C10A H10A 0.9500 . ?
C2D H2D 0.9500 . ?
C6E C7E 1.399(4) . ?
C2C H2C 0.9500 . ?
C4A H4A 0.9500 . ?
C5D C4D 1.363(4) . ?
C5D C6D 1.468(5) . ?
C7E H7E 0.9500 . ?
C10B H10B 0.9500 . ?
C6F C11F 1.376(5) . ?
C6F C7F 1.393(5) . ?
C6F C5F 1.479(5) . ?
C5F C4F 1.362(4) . ?
C7B C8B 1.386(4) . ?
C7B H7B 0.9500 . ?
C4E H4E 0.9500 . ?
C4D H4D 0.9500 . ?
C7A H7A 0.9500 . ?
C2F H2F 0.9500 . ?
C8B H8B 0.9500 . ?
C10F C11F 1.388(5) . ?
C10F H10F 0.9500 . ?
C11C C6C 1.389(5) . ?
C11C C10C 1.393(5) . ?
C11C H11C 0.9500 . ?
C6C C7C 1.386(5) . ?
C6C C5C 1.481(4) . ?
C7C C8C 1.385(5) . ?
C7C H7C 0.9500 . ?
C7F C8F 1.385(5) . ?
C7F H7F 0.9500 . ?
C5C C4C 1.355(4) . ?
C4F H4F 0.9500 . ?
C4C H4C 0.9500 . ?
C10C C9C 1.392(6) . ?
C10C H10C 0.9500 . ?
C8F H8F 0.9500 . ?
C8D C9D 1.384(5) . ?
C8D H8D 0.9500 . ?
C8C C9C 1.372(6) . ?
C8C H8C 0.9500 . ?
C10D C9D 1.379(5) . ?
C10D H10D 0.9500 . ?
C11F H11F 0.9500 . ?
C9C H9C 0.9500 . ?
C9D H9D 0.9500 . ?
B1 F1 1.377(4) . ?
B1 F4 1.383(4) . ?
B1 F2 1.385(4) . ?
B1 F3 1.405(4) . ?
B2 F6 1.367(4) . ?
B2 F5 1.369(4) . ?
B2 F8 1.377(4) . ?
B2 F7 1.394(4) . ?
B3 F9 1.377(4) . ?
B3 F11 1.381(4) . ?
B3 F12 1.388(4) . ?
B3 F10 1.395(4) . ?
O1 C12 1.459(4) . ?
O1 H1 0.839(18) . ?
C12 C15 1.511(5) . ?
C12 C14 1.513(5) . ?
C12 C13 1.522(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O2 C16 1.462(4) . ?
O2 H2 0.844(19) . ?
C16 C17 1.514(5) . ?
C16 C19 1.522(5) . ?
C16 C18 1.525(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 F10 0.848(18) 2.05(2) 2.805(3) 148(3) 2 yes
N1B H1B F2 0.851(18) 2.00(2) 2.820(3) 163(3) 2_676 yes
N1C H1C O1 0.833(18) 1.97(2) 2.778(4) 163(4) 1_455 yes
N1D H1D O2 0.865(18) 1.96(2) 2.811(4) 168(3) . yes
N1E H1E F6 0.852(18) 1.91(2) 2.741(3) 164(3) . yes
N1F H1F F3 0.851(18) 2.04(2) 2.857(3) 161(3) 2_565 yes
O1 H1 F11 0.839(18) 2.01(2) 2.841(3) 170(4) 1_665 yes
O2 H2 F7 0.844(19) 2.08(3) 2.844(3) 150(4) 2_666 yes
