# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2342307'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 2(C3 H6 O), 2(H2 O)'
_chemical_formula_sum            'C42 H48 B2 Cu F8 N8 O4'
_chemical_formula_weight         966.04

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8391(5)
_cell_length_b                   26.4003(12)
_cell_length_c                   9.9765(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.136(5)
_cell_angle_gamma                90
_cell_volume                     2236.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4339
_cell_measurement_theta_min      3.3740
_cell_measurement_theta_max      28.4160

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             998
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.573
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7524
_exptl_absorpt_correction_T_max  1.0000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            14738
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.334
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4369
_reflns_number_gt                3271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+0.2654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4369
_refine_ls_number_parameters     345
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.000000 0.000000 1.000000 0.01418(12) Uani 1 2 d S . P . .
N1A N 1.2563(2) 0.03117(7) 1.40279(19) 0.0159(4) Uani 1 1 d D . . . .
H1A H 1.252(3) 0.0347(9) 1.4896(18) 0.024 Uiso 1 1 d D U . . .
N1B N 0.7241(2) 0.12170(7) 1.0488(2) 0.0189(5) Uani 1 1 d D . . . .
H1B H 0.633(2) 0.1348(9) 1.042(3) 0.028 Uiso 1 1 d D U . . .
C2A C 1.1323(3) 0.01314(8) 1.3036(2) 0.0163(5) Uani 1 1 d . . . . .
H2A H 1.037167 0.001507 1.319592 0.020 Uiso 1 1 calc R U . . .
C2B C 0.7476(3) 0.07497(9) 1.0061(2) 0.0182(6) Uani 1 1 d . . . . .
H2B H 0.665940 0.051334 0.968068 0.022 Uiso 1 1 calc R U . . .
N3A N 1.1612(2) 0.01385(7) 1.18053(19) 0.0144(4) Uani 1 1 d . . . . .
N3B N 0.8982(2) 0.06601(7) 1.02342(19) 0.0168(5) Uani 1 1 d . . . . .
C4A C 1.3110(3) 0.03347(8) 1.2032(2) 0.0162(5) Uani 1 1 d . . . . .
H4A H 1.363126 0.038798 1.132945 0.019 Uiso 1 1 calc R U . . .
C4B C 0.9761(3) 0.11021(8) 1.0800(2) 0.0169(5) Uani 1 1 d . . . . .
H4B H 1.086791 0.115251 1.103717 0.020 Uiso 1 1 calc R U . . .
C5A C 1.3733(3) 0.04411(8) 1.3419(2) 0.0145(5) Uani 1 1 d . . . . .
C5B C 0.8692(3) 0.14504(8) 1.0960(2) 0.0165(5) Uani 1 1 d . . . . .
C6A C 1.5270(3) 0.06508(8) 1.4182(2) 0.0150(5) Uani 1 1 d . . . . .
C6B C 0.8911(3) 0.19598(8) 1.1585(2) 0.0174(5) Uani 1 1 d . . . . .
C7A C 1.5604(3) 0.07944(8) 1.5583(2) 0.0188(6) Uani 1 1 d . . . . .
H7A H 1.483327 0.075111 1.607436 0.023 Uiso 1 1 calc R U . . .
C7B C 0.7842(3) 0.21624(9) 1.2225(2) 0.0229(6) Uani 1 1 d . . . . .
H7B H 0.691943 0.197756 1.222459 0.027 Uiso 1 1 calc R U . . .
C8A C 1.7059(3) 0.10000(9) 1.6254(3) 0.0238(6) Uani 1 1 d . . . . .
H8A H 1.727725 0.109787 1.720460 0.029 Uiso 1 1 calc R U . . .
C8B C 0.8109(3) 0.26336(9) 1.2867(3) 0.0282(6) Uani 1 1 d . . . . .
H8B H 0.736607 0.277148 1.329557 0.034 Uiso 1 1 calc R U . . .
C9A C 1.8196(3) 0.10646(9) 1.5561(3) 0.0238(6) Uani 1 1 d . . . . .
H9A H 1.918833 0.120796 1.602834 0.029 Uiso 1 1 calc R U . . .
C9B C 0.9461(3) 0.29028(9) 1.2881(3) 0.0251(6) Uani 1 1 d . . . . .
H9B H 0.965562 0.322260 1.333257 0.030 Uiso 1 1 calc R U . . .
C10A C 1.7877(3) 0.09183(9) 1.4175(3) 0.0235(6) Uani 1 1 d . . . . .
H10A H 1.865567 0.095877 1.369129 0.028 Uiso 1 1 calc R U . . .
C10B C 1.0521(3) 0.27038(9) 1.2237(2) 0.0228(6) Uani 1 1 d . . . . .
H10B H 1.144425 0.288864 1.224102 0.027 Uiso 1 1 calc R U . . .
C11A C 1.6421(3) 0.07130(9) 1.3495(2) 0.0202(6) Uani 1 1 d . . . . .
H11A H 1.621110 0.061370 1.254515 0.024 Uiso 1 1 calc R U . . .
C11B C 1.0249(3) 0.22382(9) 1.1585(2) 0.0210(6) Uani 1 1 d . . . . .
H11B H 1.098030 0.210675 1.113366 0.025 Uiso 1 1 calc R U . . .
B B 1.2540(3) 0.06223(10) 0.7994(3) 0.0208(6) Uani 1 1 d D . . . .
F1A F 1.1800(7) 0.03433(19) 0.8770(7) 0.0311(13) Uani 0.38 1 d D U P A 1
F2A F 1.1930(14) 0.0504(3) 0.6575(8) 0.0291(17) Uani 0.38 1 d D U P A 1
F3A F 1.2042(6) 0.11452(16) 0.8080(5) 0.0325(12) Uani 0.38 1 d D U P A 1
F4A F 1.4100(6) 0.06054(19) 0.8409(6) 0.0362(12) Uani 0.38 1 d D U P A 1
F1B F 1.1444(4) 0.05389(12) 0.8724(4) 0.0244(8) Uani 0.62 1 d D U P A 2
F2B F 1.2029(8) 0.0390(2) 0.6683(5) 0.0288(11) Uani 0.62 1 d D U P A 2
F3B F 1.2845(4) 0.11172(11) 0.7874(3) 0.0392(8) Uani 0.62 1 d D U P A 2
F4B F 1.3950(4) 0.03729(12) 0.8755(3) 0.0376(8) Uani 0.62 1 d D U P A 2
O1 O 0.4265(2) 0.15756(7) 0.0411(2) 0.0343(5) Uani 1 1 d D . . . .
H1 H 0.369(3) 0.1477(11) -0.033(2) 0.051 Uiso 1 1 d D U . . .
H2 H 0.407(4) 0.1884(7) 0.046(3) 0.051 Uiso 1 1 d D U . . .
O2 O 0.3408(2) 0.24240(7) 0.56540(19) 0.0324(5) Uani 1 1 d . . . . .
C12 C 0.3434(3) 0.20825(9) 0.4845(3) 0.0246(6) Uani 1 1 d . . . . .
C13 C 0.2268(3) 0.16588(9) 0.4648(3) 0.0294(6) Uani 1 1 d . . . . .
H13A H 0.254637 0.143653 0.546648 0.044 Uiso 1 1 calc R U . . .
H13B H 0.228081 0.146407 0.381466 0.044 Uiso 1 1 calc R U . . .
H13C H 0.121159 0.179828 0.453264 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4611(3) 0.20759(10) 0.4030(3) 0.0363(7) Uani 1 1 d . . . . .
H14A H 0.407447 0.212877 0.303989 0.054 Uiso 1 1 calc R U . . .
H14B H 0.515130 0.174795 0.415220 0.054 Uiso 1 1 calc R U . . .
H14C H 0.538244 0.234676 0.436255 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9954(18) . ?
Cu N3A 1.9955(18) 3_757 ?
Cu N3B 2.0044(19) . ?
Cu N3B 2.0045(19) 3_757 ?
N1A C2A 1.343(3) . ?
N1A C5A 1.380(3) . ?
N1A H1A 0.882(16) . ?
N1B C2B 1.340(3) . ?
N1B C5B 1.382(3) . ?
N1B H1B 0.862(16) . ?
C2A N3A 1.321(3) . ?
C2A H2A 0.9500 . ?
C2B N3B 1.315(3) . ?
C2B H2B 0.9500 . ?
N3A C4A 1.381(3) . ?
N3B C4B 1.392(3) . ?
C4A C5A 1.368(3) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.359(3) . ?
C4B H4B 0.9500 . ?
C5A C6A 1.469(3) . ?
C5B C6B 1.472(3) . ?
C6A C11A 1.386(3) . ?
C6A C7A 1.398(3) . ?
C6B C7B 1.387(3) . ?
C6B C11B 1.393(3) . ?
C7A C8A 1.385(3) . ?
C7A H7A 0.9500 . ?
C7B C8B 1.389(3) . ?
C7B H7B 0.9500 . ?
C8A C9A 1.380(4) . ?
C8A H8A 0.9500 . ?
C8B C9B 1.387(4) . ?
C8B H8B 0.9500 . ?
C9A C10A 1.387(3) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.379(3) . ?
C9B H9B 0.9500 . ?
C10A C11A 1.387(3) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.380(3) . ?
C10B H10B 0.9500 . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
B F4A 1.326(5) . ?
B F3B 1.346(4) . ?
B F1B 1.382(4) . ?
B F1A 1.361(6) . ?
B F2A 1.403(8) . ?
B F2B 1.401(5) . ?
B F4B 1.427(4) . ?
B F3A 1.459(5) . ?
O1 H1 0.814(17) . ?
O1 H2 0.836(17) . ?
O2 C12 1.215(3) . ?
C12 C14 1.488(4) . ?
C12 C13 1.497(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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 . 3_757 ?
N3A Cu N3B 88.08(7) . . ?
N3A Cu N3B 91.92(7) 3_757 . ?
N3A Cu N3B 91.92(7) . 3_757 ?
N3A Cu N3B 88.09(7) 3_757 3_757 ?
N3B Cu N3B 180.00(5) . 3_757 ?
C2A N1A C5A 108.71(19) . . ?
C2A N1A H1A 120.9(16) . . ?
C5A N1A H1A 130.3(16) . . ?
C2B N1B C5B 107.9(2) . . ?
C2B N1B H1B 124.5(17) . . ?
C5B N1B H1B 127.4(17) . . ?
N3A C2A N1A 110.5(2) . . ?
N3A C2A H2A 124.7 . . ?
N1A C2A H2A 124.7 . . ?
N3B C2B N1B 111.4(2) . . ?
N3B C2B H2B 124.3 . . ?
N1B C2B H2B 124.3 . . ?
C2A N3A C4A 106.10(19) . . ?
C2A N3A Cu 124.19(16) . . ?
C4A N3A Cu 128.93(15) . . ?
C2B N3B C4B 105.71(19) . . ?
C2B N3B Cu 127.72(16) . . ?
C4B N3B Cu 126.06(16) . . ?
C5A C4A N3A 109.9(2) . . ?
C5A C4A H4A 125.0 . . ?
N3A C4A H4A 125.0 . . ?
C5B C4B N3B 109.5(2) . . ?
C5B C4B H4B 125.3 . . ?
N3B C4B H4B 125.3 . . ?
C4A C5A N1A 104.7(2) . . ?
C4A C5A C6A 131.0(2) . . ?
N1A C5A C6A 124.3(2) . . ?
C4B C5B N1B 105.5(2) . . ?
C4B C5B C6B 130.8(2) . . ?
N1B C5B C6B 123.5(2) . . ?
C11A C6A C7A 118.9(2) . . ?
C11A C6A C5A 119.3(2) . . ?
C7A C6A C5A 121.9(2) . . ?
C7B C6B C11B 119.0(2) . . ?
C7B C6B C5B 121.4(2) . . ?
C11B C6B C5B 119.6(2) . . ?
C8A C7A C6A 119.9(2) . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6B C7B C8B 120.5(2) . . ?
C6B C7B H7B 119.8 . . ?
C8B C7B H7B 119.8 . . ?
C9A C8A C7A 121.0(2) . . ?
C9A C8A H8A 119.5 . . ?
C7A C8A H8A 119.5 . . ?
C9B C8B C7B 119.9(2) . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C8A C9A C10A 119.4(2) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C10B C9B C8B 119.7(2) . . ?
C10B C9B H9B 120.2 . . ?
C8B C9B H9B 120.2 . . ?
C9A C10A C11A 120.0(2) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C11B C10B C9B 120.5(2) . . ?
C11B C10B H10B 119.8 . . ?
C9B C10B H10B 119.8 . . ?
C6A C11A C10A 120.9(2) . . ?
C6A C11A H11A 119.6 . . ?
C10A C11A H11A 119.6 . . ?
C10B C11B C6B 120.4(2) . . ?
C10B C11B H11B 119.8 . . ?
C6B C11B H11B 119.8 . . ?
F3B B F1B 112.9(3) . . ?
F4A B F1A 115.2(4) . . ?
F4A B F2A 112.5(6) . . ?
F1A B F2A 110.1(5) . . ?
F3B B F2B 111.3(3) . . ?
F1B B F2B 109.3(4) . . ?
F3B B F4B 109.1(3) . . ?
F1B B F4B 106.4(3) . . ?
F2B B F4B 107.6(3) . . ?
F4A B F3A 108.5(3) . . ?
F1A B F3A 106.1(3) . . ?
F2A B F3A 103.5(4) . . ?
H1 O1 H2 106(3) . . ?
O2 C12 C14 121.1(2) . . ?
O2 C12 C13 120.2(2) . . ?
C14 C12 C13 118.7(2) . . ?
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 . . ?

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 0.882(16) 1.933(19) 2.796(10) 166(2) 1_556 yes
N1A H1A F2B^b 0.882(16) 1.952(18) 2.824(6) 170(2) 1_556 yes
N1B H1B O1 0.862(16) 1.919(17) 2.777(3) 173(3) 1_556 yes
O1 H1 F3A^a 0.814(17) 2.030(19) 2.832(5) 168(3) 1_454 yes
O1 H1 F3B^b 0.814(17) 1.982(19) 2.771(4) 163(3) 1_454 yes
O1 H2 O2 0.836(17) 1.945(18) 2.776(3) 174(3) 4_565 yes

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.068

# start Validation Reply Form
_vrf_PLAT906_1                   
;
RESPONSE:
Several crystals of the title compound were carefully tested on 
the X-rays and structure determination was eventually carried out 
by means of the best data set collected. These data allowed a 
straightforward structure solution and refinement.
;
_vrf_PLAT911_1                   
;
RESPONSE: Those discordant reflections with a high error/esd value 
have been removed from the least-squares refinement. 
;
_vrf_PLAT301_1                   
;
RESPONSE: The tetrafluoroborate ion is disordered and has been 
modeled over two orientations with a domain ratio of 62:38.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone/n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2342309'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 2(C2 H6 O)'
_chemical_formula_sum            'C40 H44 B2 Cu F8 N8 O2'
_chemical_formula_weight         905.99

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9408(8)
_cell_length_b                   9.5997(11)
_cell_length_c                   13.2336(9)
_cell_angle_alpha                104.392(8)
_cell_angle_beta                 92.473(7)
_cell_angle_gamma                106.907(9)
_cell_volume                     1044.43(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2334
_cell_measurement_theta_min      3.7230
_cell_measurement_theta_max      26.9450

_exptl_crystal_description       prism
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             467
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.605
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            7679
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.355
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3665
_reflns_number_gt                2938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+3.3066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3665
_refine_ls_number_parameters     326
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.000000 0.000000 0.000000 0.0264(2) Uani 1 2 d S . P . .
C2B C 0.2761(6) 0.0814(6) 0.1633(4) 0.0412(13) Uani 1 1 d . . . . .
H2B H 0.349179 0.081842 0.113225 0.049 Uiso 1 1 calc R U . . .
C2A C -0.1488(6) -0.2985(5) 0.0381(3) 0.0338(11) Uani 1 1 d . . . . .
H2A H -0.062186 -0.331556 0.015904 0.041 Uiso 1 1 calc R U . . .
C4B C 0.0631(6) 0.0658(5) 0.2350(3) 0.0320(10) Uani 1 1 d . . . . .
H4B H -0.044808 0.051341 0.243504 0.038 Uiso 1 1 calc R U . . .
C4A C -0.3035(5) -0.1648(5) 0.0752(3) 0.0287(10) Uani 1 1 d . . . . .
H4A H -0.345359 -0.082787 0.084180 0.034 Uiso 1 1 calc R U . . .
C5B C 0.1810(6) 0.1038(5) 0.3151(3) 0.0360(11) Uani 1 1 d . . . . .
C5A C -0.3749(5) -0.2986(5) 0.0975(3) 0.0286(10) Uani 1 1 d . . . . .
C6B C 0.1773(7) 0.1366(6) 0.4299(4) 0.0478(15) Uani 1 1 d . . . . .
C6A C -0.5218(5) -0.3516(5) 0.1419(3) 0.0320(11) Uani 1 1 d . . . . .
C7B C 0.2893(7) 0.1123(7) 0.4944(4) 0.0569(15) Uani 1 1 d . U . . .
H7B H 0.368325 0.072077 0.465597 0.068 Uiso 1 1 calc R U . . .
C7A C -0.5546(7) -0.4761(5) 0.1822(4) 0.0415(12) Uani 1 1 d . . . . .
H7A H -0.481029 -0.530490 0.181268 0.050 Uiso 1 1 calc R U . . .
C8B C 0.2813(8) 0.1496(7) 0.6047(4) 0.0632(17) Uani 1 1 d . U . . .
H8B H 0.357957 0.136135 0.650107 0.076 Uiso 1 1 calc R U . . .
C8A C -0.6942(7) -0.5211(6) 0.2239(4) 0.0477(14) Uani 1 1 d . . . . .
H8A H -0.715821 -0.606917 0.250855 0.057 Uiso 1 1 calc R U . . .
C9B C 0.1687(9) 0.2030(8) 0.6456(5) 0.0670(18) Uani 1 1 d . U . . .
H9B H 0.165883 0.227887 0.719473 0.080 Uiso 1 1 calc R U . . .
C9A C -0.8025(6) -0.4438(6) 0.2270(4) 0.0438(13) Uani 1 1 d . . . . .
H9A H -0.898322 -0.476051 0.255400 0.053 Uiso 1 1 calc R U . . .
C10B C 0.0592(9) 0.2214(7) 0.5816(4) 0.069(2) Uani 1 1 d . . . . .
H10B H -0.022710 0.256452 0.610891 0.083 Uiso 1 1 calc R U . . .
C10A C -0.7697(6) -0.3184(6) 0.1882(4) 0.0419(12) Uani 1 1 d . . . . .
H10A H -0.842541 -0.262922 0.191151 0.050 Uiso 1 1 calc R U . . .
C11B C 0.0634(8) 0.1905(7) 0.4744(4) 0.0543(15) Uani 1 1 d . . . . .
H11B H -0.013818 0.206876 0.431155 0.065 Uiso 1 1 calc R U . . .
C11A C -0.6317(6) -0.2735(5) 0.1451(4) 0.0365(11) Uani 1 1 d . . . . .
H11A H -0.611297 -0.188384 0.117454 0.044 Uiso 1 1 calc R U . . .
N1A N -0.2720(5) -0.3810(4) 0.0734(3) 0.0337(9) Uani 1 1 d D U . . .
H1A H -0.280(6) -0.471(3) 0.078(4) 0.051 Uiso 1 1 d D U . . .
N1B N 0.3139(5) 0.1115(5) 0.2679(3) 0.0411(10) Uani 1 1 d D U . . .
H1B H 0.413(3) 0.146(7) 0.291(4) 0.062 Uiso 1 1 d D U . . .
N3A N -0.1620(4) -0.1661(4) 0.0379(2) 0.0280(8) Uani 1 1 d . . . . .
N3B N 0.1224(4) 0.0512(4) 0.1404(3) 0.0288(8) Uani 1 1 d . . . . .
B B -0.2193(6) 0.2611(6) 0.1304(4) 0.0505(17) Uani 1 1 d D U . . .
F1 F -0.1606(3) 0.1705(3) 0.0629(2) 0.0521(8) Uani 1 1 d D . . . .
F2A F -0.2093(6) 0.3924(5) 0.1391(4) 0.0453(12) Uani 0.62 1 d D U P A 1
F3A F -0.1774(8) 0.2357(8) 0.2325(4) 0.0536(16) Uani 0.62 1 d D U P A 1
F4A F -0.3889(5) 0.1638(6) 0.1124(4) 0.0509(13) Uani 0.62 1 d D U P A 1
F2B F -0.1297(9) 0.4026(7) 0.0924(6) 0.053(2) Uani 0.38 1 d D U P A 2
F3B F -0.1456(11) 0.3121(10) 0.2289(6) 0.049(3) Uani 0.38 1 d D U P A 2
F4B F -0.3604(8) 0.2765(11) 0.1133(6) 0.053(2) Uani 0.38 1 d D U P A 2
O1 O 0.6188(6) 0.1970(7) 0.3726(3) 0.0841(17) Uani 1 1 d D U . . .
H1 H 0.671(8) 0.239(7) 0.329(5) 0.126 Uiso 1 1 d D U . . .
C12 C 0.6746(9) 0.3117(11) 0.4707(6) 0.101(3) Uani 1 1 d D U . . .
H12A H 0.712322 0.264354 0.520869 0.121 Uiso 0.45 1 calc R U P B 1
H12B H 0.582463 0.339307 0.497373 0.121 Uiso 0.45 1 calc R U P B 1
H12C H 0.791148 0.345404 0.483720 0.121 Uiso 0.55 1 calc R U P C 2
H12D H 0.631554 0.273543 0.529790 0.121 Uiso 0.55 1 calc R U P C 2
C13A C 0.8017(19) 0.4561(16) 0.4762(15) 0.096(6) Uani 0.45 1 d D U P D 1
H13A H 0.842945 0.509613 0.549854 0.145 Uiso 0.45 1 calc R U P D 1
H13B H 0.758196 0.520017 0.444199 0.145 Uiso 0.45 1 calc R U P D 1
H13C H 0.886981 0.433133 0.438065 0.145 Uiso 0.45 1 calc R U P D 1
C13B C 0.6137(16) 0.4431(13) 0.4577(11) 0.094(5) Uani 0.55 1 d D U P D 2
H13D H 0.650310 0.528081 0.521274 0.140 Uiso 0.55 1 calc R U P D 2
H13E H 0.498213 0.407953 0.446599 0.140 Uiso 0.55 1 calc R U P D 2
H13F H 0.654000 0.476084 0.397001 0.140 Uiso 0.55 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.987(3) . ?
Cu N3B 1.987(3) 2 ?
Cu N3A 2.002(4) 2 ?
Cu N3A 2.002(4) . ?
C2B N3B 1.324(6) . ?
C2B N1B 1.349(6) . ?
C2B H2B 0.9500 . ?
C2A N3A 1.311(6) . ?
C2A N1A 1.334(6) . ?
C2A H2A 0.9500 . ?
C4B C5B 1.362(6) . ?
C4B N3B 1.372(6) . ?
C4B H4B 0.9500 . ?
C4A C5A 1.368(6) . ?
C4A N3A 1.380(6) . ?
C4A H4A 0.9500 . ?
C5B N1B 1.358(7) . ?
C5B C6B 1.477(6) . ?
C5A N1A 1.378(6) . ?
C5A C6A 1.468(7) . ?
C6B C11B 1.363(8) . ?
C6B C7B 1.395(7) . ?
C6A C7A 1.388(7) . ?
C6A C11A 1.395(7) . ?
C7B C8B 1.424(8) . ?
C7B H7B 0.9500 . ?
C7A C8A 1.383(8) . ?
C7A H7A 0.9500 . ?
C8B C9B 1.334(9) . ?
C8B H8B 0.9500 . ?
C8A C9A 1.377(8) . ?
C8A H8A 0.9500 . ?
C9B C10B 1.345(9) . ?
C9B H9B 0.9500 . ?
C9A C10A 1.383(7) . ?
C9A H9A 0.9500 . ?
C10B C11B 1.381(7) . ?
C10B H10B 0.9500 . ?
C10A C11A 1.381(7) . ?
C10A H10A 0.9500 . ?
C11B H11B 0.9500 . ?
C11A H11A 0.9500 . ?
N1A H1A 0.86(2) . ?
N1B H1B 0.86(2) . ?
B F2A 1.212(7) . ?
B F1 1.323(6) . ?
B F4B 1.328(7) . ?
B F3B 1.340(8) . ?
B F3A 1.483(7) . ?
B F4A 1.504(7) . ?
B F2B 1.574(6) . ?
O1 C12 1.435(8) . ?
O1 H1 0.86(2) . ?
C12 C13A 1.498(8) . ?
C12 C13B 1.555(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?

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 ?
N3B Cu N3A 90.65(14) . 2 ?
N3B Cu N3A 89.35(14) 2 2 ?
N3B Cu N3A 89.35(14) . . ?
N3B Cu N3A 90.65(14) 2 . ?
N3A Cu N3A 180.00(17) 2 . ?
N3B C2B N1B 110.2(4) . . ?
N3B C2B H2B 124.9 . . ?
N1B C2B H2B 124.9 . . ?
N3A C2A N1A 111.6(4) . . ?
N3A C2A H2A 124.2 . . ?
N1A C2A H2A 124.2 . . ?
C5B C4B N3B 110.3(4) . . ?
C5B C4B H4B 124.8 . . ?
N3B C4B H4B 124.8 . . ?
C5A C4A N3A 110.3(4) . . ?
C5A C4A H4A 124.9 . . ?
N3A C4A H4A 124.9 . . ?
N1B C5B C4B 105.1(4) . . ?
N1B C5B C6B 124.3(4) . . ?
C4B C5B C6B 130.6(5) . . ?
C4A C5A N1A 104.3(4) . . ?
C4A C5A C6A 131.8(4) . . ?
N1A C5A C6A 123.8(4) . . ?
C11B C6B C7B 119.0(5) . . ?
C11B C6B C5B 120.3(5) . . ?
C7B C6B C5B 120.7(6) . . ?
C7A C6A C11A 118.6(5) . . ?
C7A C6A C5A 122.3(4) . . ?
C11A C6A C5A 119.1(4) . . ?
C6B C7B C8B 117.9(6) . . ?
C6B C7B H7B 121.0 . . ?
C8B C7B H7B 121.0 . . ?
C8A C7A C6A 120.1(5) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C9B C8B C7B 121.5(6) . . ?
C9B C8B H8B 119.2 . . ?
C7B C8B H8B 119.2 . . ?
C9A C8A C7A 121.2(5) . . ?
C9A C8A H8A 119.4 . . ?
C7A C8A H8A 119.4 . . ?
C8B C9B C10B 119.6(6) . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B H9B 120.2 . . ?
C8A C9A C10A 119.0(5) . . ?
C8A C9A H9A 120.5 . . ?
C10A C9A H9A 120.5 . . ?
C9B C10B C11B 121.4(7) . . ?
C9B C10B H10B 119.3 . . ?
C11B C10B H10B 119.3 . . ?
C11A C10A C9A 120.3(5) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C6B C11B C10B 120.6(6) . . ?
C6B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C10A C11A C6A 120.7(5) . . ?
C10A C11A H11A 119.6 . . ?
C6A C11A H11A 119.6 . . ?
C2A N1A C5A 108.5(4) . . ?
C2A N1A H1A 122(4) . . ?
C5A N1A H1A 129(4) . . ?
C2B N1B C5B 108.8(4) . . ?
C2B N1B H1B 116(4) . . ?
C5B N1B H1B 134(4) . . ?
C2A N3A C4A 105.3(4) . . ?
C2A N3A Cu 125.7(3) . . ?
C4A N3A Cu 128.8(3) . . ?
C2B N3B C4B 105.6(4) . . ?
C2B N3B Cu 128.1(3) . . ?
C4B N3B Cu 126.3(3) . . ?
F2A B F1 129.3(5) . . ?
F1 B F4B 124.3(5) . . ?
F1 B F3B 115.6(6) . . ?
F4B B F3B 118.4(7) . . ?
F2A B F3A 112.0(5) . . ?
F1 B F3A 103.1(4) . . ?
F2A B F4A 110.9(5) . . ?
F1 B F4A 99.3(4) . . ?
F3A B F4A 97.1(5) . . ?
F1 B F2B 92.3(4) . . ?
F4B B F2B 94.4(6) . . ?
F3B B F2B 96.7(6) . . ?
C12 O1 H1 103(6) . . ?
O1 C12 C13A 120.4(10) . . ?
O1 C12 C13B 104.5(7) . . ?
O1 C12 H12A 107.2 . . ?
C13A C12 H12A 107.2 . . ?
O1 C12 H12B 107.2 . . ?
C13A C12 H12B 107.2 . . ?
H12A C12 H12B 106.9 . . ?
O1 C12 H12C 110.9 . . ?
C13B C12 H12C 110.9 . . ?
O1 C12 H12D 110.9 . . ?
C13B C12 H12D 110.9 . . ?
H12C C12 H12D 108.9 . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C13B H13D 109.5 . . ?
C12 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?

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
C2B H2B F4A^a 0.95 2.24 3.018(7) 138.0 1_655 yes
C2A H2A F2B^b 0.95 2.42 3.338(9) 161.6 2 yes
C4B H4B F3A^a 0.95 2.43 3.058(8) 123.6 . yes
C4A H4A F4A^a 0.95 2.45 3.382(7) 166.7 . yes
N1A H1A F2A^a 0.86(2) 1.93(3) 2.722(6) 151(5) 1_545 yes
N1A H1A F2B^b 0.86(2) 2.09(4) 2.787(8) 138(5) 1_545 yes
N1A H1A F4B^b 0.86(2) 2.49(3) 3.332(11) 166(5) 1_545 yes
N1B H1B O1 0.86(2) 1.96(3) 2.798(6) 165(6) . yes
O1 H1 F3A^a 0.86(2) 1.902(10) 2.671(8) 148(4) 1_655 yes
O1 H1 F3B^b 0.86(2) 2.22(2) 3.051(11) 163(5) 1_655 yes

_refine_diff_density_max         0.812
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.084


# start Validation Reply Form
_vrf_PLAT234_3                   
;
RESPONSE: The tetrafluoroborate ion is disordered involving a rotation 
about the axis of the B-F1(Cu) bond. This operation leads to three 
of the four F-atoms (F2, F3, F4) having two site occupancies (62:38). 
;
_vrf_PLAT002_3                   
;
RESPONSE: Soft restraints were used to model the disordered parts 
of the structure.
;
_vrf_PLAT414_3                   
;
RESPONSE: A consequence of the disorder in the ethanol solvent molecule. 
The C13 atom has been modeled in two orientations (55:45).
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2342311'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 1.4(C3 H8 O)'
_chemical_formula_sum            'C40.20 H43.20 B2 Cu F8 N8 O1.40'
_chemical_formula_weight         897.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0160(8)
_cell_length_b                   9.6842(7)
_cell_length_c                   13.7262(8)
_cell_angle_alpha                69.875(6)
_cell_angle_beta                 80.108(7)
_cell_angle_gamma                72.626(7)
_cell_volume                     1070.77(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2953
_cell_measurement_theta_min      5.0090
_cell_measurement_theta_max      72.1070

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             462.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.400
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            6493
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.036
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_full        66.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3806
_reflns_number_gt                3274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1270P)²+1.7540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3806
_refine_ls_number_parameters     423
_refine_ls_number_restraints     545
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2317
_refine_ls_wR_factor_gt          0.2183
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.000000 0.000000 0.500000 0.0335(3) Uani 1 2 d S . P . .
N1A N 0.7373(5) 0.4450(4) 0.4196(3) 0.0429(8) Uani 1 1 d D . . . .
H1A H 0.730(8) 0.534(4) 0.421(5) 0.064 Uiso 1 1 d D U . . .
C2A C 0.8596(5) 0.3315(5) 0.4574(3) 0.0406(9) Uani 1 1 d . . . . .
H2A H 0.946937 0.343286 0.480866 0.049 Uiso 1 1 calc R U . . .
N3A N 0.8431(4) 0.2014(4) 0.4577(3) 0.0391(7) Uani 1 1 d . . . . .
C4A C 0.6997(5) 0.2344(5) 0.4194(4) 0.0407(9) Uani 1 1 d . . . . .
H4A H 0.655609 0.161888 0.411015 0.049 Uiso 1 1 calc R U . . .
C5A C 0.6317(5) 0.3864(4) 0.3955(3) 0.0382(8) Uani 1 1 d . . . . .
C6A C 0.4809(5) 0.4774(5) 0.3536(4) 0.0447(9) Uani 1 1 d . . . . .
C7A C 0.4321(6) 0.6341(5) 0.3305(4) 0.0533(11) Uani 1 1 d . . . . .
H7A H 0.497575 0.687659 0.340997 0.064 Uiso 1 1 calc R U . . .
C8A C 0.2877(7) 0.7129(6) 0.2921(5) 0.0675(15) Uani 1 1 d . . . . .
H8A H 0.256445 0.820591 0.275417 0.081 Uiso 1 1 calc R U . . .
C9A C 0.1902(7) 0.6402(7) 0.2777(6) 0.0713(16) Uani 1 1 d . . . . .
H9A H 0.091837 0.696286 0.251134 0.086 Uiso 1 1 calc R U . . .
C10A C 0.2349(8) 0.4859(7) 0.3019(8) 0.091(3) Uani 1 1 d . . . . .
H10A H 0.166638 0.433654 0.293074 0.110 Uiso 1 1 calc R U . . .
C11A C 0.3795(7) 0.4045(6) 0.3393(7) 0.080(2) Uani 1 1 d . . . . .
H11A H 0.409535 0.296873 0.355336 0.096 Uiso 1 1 calc R U . . .
N1B N 1.3146(7) 0.1072(7) 0.2459(5) 0.0783(16) Uani 1 1 d D U . . .
H1B H 1.409(3) 0.105(10) 0.220(4) 0.117 Uiso 1 1 d D U . . .
C2B C 1.2779(7) 0.0529(7) 0.3490(5) 0.0631(14) Uani 1 1 d D . . . .
H2B H 1.349959 0.010332 0.401208 0.076 Uiso 1 1 calc R U . . .
N3B N 1.1266(4) 0.0681(4) 0.3658(3) 0.0433(8) Uani 1 1 d . . . . .
C4B C 1.0702(8) 0.1308(8) 0.2704(4) 0.0691(15) Uani 1 1 d . . . . .
H4B H 0.963802 0.150499 0.258933 0.083 Uiso 1 1 calc R U . . .
C5B C 1.1810(10) 0.1616(10) 0.1944(5) 0.084(2) Uani 1 1 d D U . . .
C6B C 1.1407(18) 0.223(3) 0.0811(8) 0.077(9) Uani 0.27 1 d DG U P A 1
C7B C 1.2694(14) 0.251(2) 0.0131(11) 0.052(5) Uani 0.27 1 d G U P A 1
H7B H 1.367936 0.226696 0.039390 0.063 Uiso 0.27 1 calc R U P A 1
C8B C 1.2540(17) 0.314(2) -0.0933(10) 0.065(5) Uani 0.27 1 d G U P A 1
H8B H 1.341937 0.332484 -0.139812 0.078 Uiso 0.27 1 calc R U P A 1
C9B C 1.110(2) 0.349(3) -0.1318(8) 0.141(16) Uani 0.27 1 d G U P A 1
H9B H 1.099224 0.391562 -0.204529 0.170 Uiso 0.27 1 calc R U P A 1
C10B C 0.9810(17) 0.321(4) -0.0638(12) 0.124(13) Uani 0.27 1 d G U P A 1
H10B H 0.882508 0.344854 -0.090044 0.149 Uiso 0.27 1 calc R U P A 1
C11B C 0.9965(16) 0.258(3) 0.0427(11) 0.111(12) Uani 0.27 1 d G U P A 1
H11B H 0.908504 0.239067 0.089159 0.134 Uiso 0.27 1 calc R U P A 1
C6C C 1.1833(12) 0.2437(10) 0.0760(7) 0.075(4) Uani 0.45 1 d G U P A 2
C7C C 1.2990(11) 0.1814(14) 0.0107(9) 0.108(6) Uani 0.45 1 d G U P A 2
H7C H 1.380568 0.094859 0.039372 0.130 Uiso 0.45 1 calc R U P A 2
C8C C 1.2954(13) 0.2457(15) -0.0966(8) 0.143(10) Uani 0.45 1 d G U P A 2
H8C H 1.374517 0.203143 -0.141301 0.172 Uiso 0.45 1 calc R U P A 2
C9C C 1.1761(16) 0.3723(11) -0.1386(6) 0.156(10) Uani 0.45 1 d G U P A 2
H9C H 1.173622 0.416296 -0.211975 0.187 Uiso 0.45 1 calc R U P A 2
C10C C 1.0603(15) 0.4346(8) -0.0733(7) 0.148(9) Uani 0.45 1 d DG U P A 2
H10C H 0.978778 0.521166 -0.101976 0.178 Uiso 0.45 1 calc R U P A 2
C11C C 1.0639(13) 0.3703(9) 0.0340(7) 0.125(7) Uani 0.45 1 d DG U P A 2
H11C H 0.984826 0.412884 0.078698 0.151 Uiso 0.45 1 calc R U P A 2
C6D C 1.265(2) 0.146(2) 0.0946(9) 0.084(6) Uani 0.28 1 d DG U P A 3
C7D C 1.383(3) 0.214(3) 0.0384(14) 0.139(14) Uani 0.28 1 d G U P A 3
H7D H 1.449350 0.237202 0.073432 0.167 Uiso 0.28 1 calc R U P A 3
C8D C 1.403(3) 0.246(3) -0.0691(14) 0.146(14) Uani 0.28 1 d G U P A 3
H8D H 1.483392 0.292079 -0.107562 0.175 Uiso 0.28 1 calc R U P A 3
C9D C 1.305(4) 0.211(3) -0.1204(8) 0.134(13) Uani 0.28 1 d G U P A 3
H9D H 1.319251 0.233734 -0.193878 0.161 Uiso 0.28 1 calc R U P A 3
C10D C 1.188(3) 0.144(3) -0.0642(12) 0.115(9) Uani 0.28 1 d G U P A 3
H10D H 1.121067 0.120511 -0.099201 0.138 Uiso 0.28 1 calc R U P A 3
C11D C 1.167(2) 0.112(2) 0.0434(12) 0.094(7) Uani 0.28 1 d G U P A 3
H11D H 1.087022 0.065633 0.081793 0.113 Uiso 0.28 1 calc R U P A 3
B B 0.7646(6) -0.1492(6) 0.3778(4) 0.0649(17) Uani 1 1 d D . . . .
F1 F 0.8617(4) -0.1016(4) 0.4119(4) 0.0851(13) Uani 1 1 d D U . . .
F2A F 0.8543(16) -0.3104(12) 0.3919(11) 0.084(3) Uani 0.39 1 d D U P B 1
F3A F 0.8296(10) -0.0789(12) 0.2681(4) 0.078(2) Uani 0.39 1 d D U P B 1
F4A F 0.6166(9) -0.0989(10) 0.4443(7) 0.0446(17) Uani 0.39 1 d D U P B 1
F2B F 0.7972(10) -0.3033(7) 0.4587(7) 0.0509(17) Uani 0.34 1 d D U P B 2
F3B F 0.7566(10) -0.1803(12) 0.2965(7) 0.061(2) Uani 0.34 1 d D U P B 2
F4B F 0.6182(12) -0.0719(12) 0.3934(9) 0.060(3) Uani 0.34 1 d D U P B 2
F2C F 0.7790(15) -0.2703(13) 0.3657(10) 0.051(2) Uani 0.27 1 d D U P B 3
F3C F 0.7038(14) -0.0217(11) 0.2920(8) 0.063(2) Uani 0.27 1 d D U P B 3
F4C F 0.6281(16) -0.151(2) 0.3759(14) 0.086(3) Uani 0.27 1 d D U P B 3
O1 O 0.6074(9) 0.1145(14) 0.1571(8) 0.144(5) Uani 0.7 1 d D U P . .
H1 H 0.670(6) 0.040(6) 0.1917(18) 0.173 Uiso 0.7 1 d D U P . .
C12 C 0.693(2) 0.2089(19) 0.0869(14) 0.151(6) Uani 0.7 1 d D U P . .
H12 H 0.769768 0.199411 0.135154 0.181 Uiso 0.7 1 calc R U P . .
C13 C 0.805(3) 0.138(3) 0.014(2) 0.215(10) Uani 0.7 1 d D U P . .
H13A H 0.866763 0.208240 -0.029758 0.322 Uiso 0.7 1 calc R U P . .
H13B H 0.748074 0.114471 -0.030559 0.322 Uiso 0.7 1 calc R U P . .
H13C H 0.875457 0.043410 0.053510 0.322 Uiso 0.7 1 calc R U P . .
C14 C 0.613(3) 0.371(2) 0.070(2) 0.194(9) Uani 0.7 1 d D U P . .
H14A H 0.686694 0.432914 0.035500 0.290 Uiso 0.7 1 calc R U P . .
H14B H 0.571283 0.387565 0.136680 0.290 Uiso 0.7 1 calc R U P . .
H14C H 0.527134 0.400206 0.025320 0.290 Uiso 0.7 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.999(3) . ?
Cu N3A 1.999(3) 2_756 ?
Cu N3B 2.006(4) . ?
Cu N3B 2.006(4) 2_756 ?
N1A C2A 1.332(6) . ?
N1A C5A 1.377(5) . ?
N1A H1A 0.85(2) . ?
C2A N3A 1.311(5) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.386(5) . ?
C4A C5A 1.359(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.470(6) . ?
C6A C7A 1.383(6) . ?
C6A C11A 1.384(7) . ?
C7A C8A 1.386(8) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.353(9) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.361(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.387(8) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
N1B C2B 1.348(8) . ?
N1B C5B 1.373(11) . ?
N1B H1B 0.863(18) . ?
C2B N3B 1.316(7) . ?
C2B H2B 0.9500 . ?
N3B C4B 1.356(7) . ?
C4B C5B 1.335(9) . ?
C4B H4B 0.9500 . ?
C5B C6D 1.479(13) . ?
C5B C6B 1.528(12) . ?
C5B C6C 1.544(11) . ?
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 . ?
C6D C7D 1.3900 . ?
C6D C11D 1.3900 . ?
C7D C8D 1.3900 . ?
C7D H7D 0.9500 . ?
C8D C9D 1.3900 . ?
C8D H8D 0.9500 . ?
C9D C10D 1.3900 . ?
C9D H9D 0.9500 . ?
C10D C11D 1.3900 . ?
C10D H10D 0.9500 . ?
C11D H11D 0.9500 . ?
B F2C 1.207(10) . ?
B F4C 1.241(13) . ?
B F3B 1.269(8) . ?
B F1 1.315(5) . ?
B F4B 1.331(10) . ?
B F3C 1.424(8) . ?
B F2A 1.490(11) . ?
B F2B 1.502(7) . ?
B F3A 1.518(7) . ?
B F4A 1.533(9) . ?
F2C F4C 1.52(2) . ?
F3C F4C 1.62(2) . ?
F3C H1 1.349(11) . ?
O1 C12 1.387(13) . ?
O1 H1 0.823(9) . ?
C12 C14 1.473(10) . ?
C12 C13 1.488(10) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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_756 ?
N3A Cu N3B 88.67(15) . . ?
N3A Cu N3B 91.33(15) 2_756 . ?
N3A Cu N3B 91.33(15) . 2_756 ?
N3A Cu N3B 88.67(15) 2_756 2_756 ?
N3B Cu N3B 180.0 . 2_756 ?
C2A N1A C5A 109.0(3) . . ?
C2A N1A H1A 120(5) . . ?
C5A N1A H1A 131(5) . . ?
N3A C2A N1A 110.7(4) . . ?
N3A C2A H2A 124.6 . . ?
N1A C2A H2A 124.6 . . ?
C2A N3A C4A 106.0(3) . . ?
C2A N3A Cu 125.9(3) . . ?
C4A N3A Cu 128.1(3) . . ?
C5A C4A N3A 109.7(3) . . ?
C5A C4A H4A 125.2 . . ?
N3A C4A H4A 125.2 . . ?
C4A C5A N1A 104.7(4) . . ?
C4A C5A C6A 130.8(4) . . ?
N1A C5A C6A 124.5(4) . . ?
C7A C6A C11A 117.7(5) . . ?
C7A C6A C5A 123.0(4) . . ?
C11A C6A C5A 119.3(4) . . ?
C6A C7A C8A 120.1(5) . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C9A C8A C7A 121.7(5) . . ?
C9A C8A H8A 119.2 . . ?
C7A C8A H8A 119.2 . . ?
C8A C9A C10A 119.2(5) . . ?
C8A C9A H9A 120.4 . . ?
C10A C9A H9A 120.4 . . ?
C9A C10A C11A 120.3(6) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A H10A 119.9 . . ?
C6A C11A C10A 121.1(5) . . ?
C6A C11A H11A 119.4 . . ?
C10A C11A H11A 119.4 . . ?
C2B N1B C5B 109.2(5) . . ?
C2B N1B H1B 123(3) . . ?
C5B N1B H1B 128(3) . . ?
N3B C2B N1B 109.2(6) . . ?
N3B C2B H2B 125.4 . . ?
N1B C2B H2B 125.4 . . ?
C2B N3B C4B 105.6(5) . . ?
C2B N3B Cu 129.2(4) . . ?
C4B N3B Cu 125.0(4) . . ?
C5B C4B N3B 112.3(6) . . ?
C5B C4B H4B 123.8 . . ?
N3B C4B H4B 123.8 . . ?
C4B C5B N1B 103.5(6) . . ?
C4B C5B C6D 149.7(10) . . ?
N1B C5B C6D 93.7(9) . . ?
C4B C5B C6B 119.5(9) . . ?
N1B C5B C6B 136.4(8) . . ?
C4B C5B C6C 135.0(8) . . ?
N1B C5B C6C 121.5(7) . . ?
C7B C6B C11B 120.0 . . ?
C7B C6B C5B 111.5(10) . . ?
C11B C6B C5B 128.4(10) . . ?
C6B C7B C8B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B 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 119.0(6) . . ?
C11C C6C C5B 120.7(6) . . ?
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 . . ?
C8C C9C C10C 120.0 . . ?
C8C C9C H9C 120.0 . . ?
C10C 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 . . ?
C7D C6D C11D 120.0 . . ?
C7D C6D C5B 127.3(13) . . ?
C11D C6D C5B 107.6(13) . . ?
C6D C7D C8D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
C8D C7D H7D 120.0 . . ?
C9D C8D C7D 120.0 . . ?
C9D C8D H8D 120.0 . . ?
C7D C8D H8D 120.0 . . ?
C8D C9D C10D 120.0 . . ?
C8D C9D H9D 120.0 . . ?
C10D C9D H9D 120.0 . . ?
C11D C10D C9D 120.0 . . ?
C11D C10D H10D 120.0 . . ?
C9D C10D H10D 120.0 . . ?
C10D C11D C6D 120.0 . . ?
C10D C11D H11D 120.0 . . ?
C6D C11D H11D 120.0 . . ?
F2C B F4C 76.8(12) . . ?
F2C B F1 130.2(7) . . ?
F4C B F1 147.9(11) . . ?
F3B B F1 136.5(7) . . ?
F3B B F4B 101.2(6) . . ?
F1 B F4B 110.6(7) . . ?
F2C B F3C 113.6(9) . . ?
F4C B F3C 74.3(10) . . ?
F1 B F3C 103.1(6) . . ?
F1 B F2A 100.1(6) . . ?
F3B B F2B 102.6(7) . . ?
F1 B F2B 93.9(4) . . ?
F4B B F2B 109.8(7) . . ?
F1 B F3A 87.9(4) . . ?
F2A B F3A 98.2(8) . . ?
F1 B F4A 99.1(5) . . ?
F2A B F4A 124.7(7) . . ?
F3A B F4A 133.9(6) . . ?
B F2C F4C 52.6(8) . . ?
B F3C F4C 47.7(6) . . ?
B F3C H1 151(2) . . ?
F4C F3C H1 123(4) . . ?
B F4C F2C 50.6(7) . . ?
B F4C F3C 58.1(7) . . ?
F2C F4C F3C 89.3(10) . . ?
C12 O1 H1 107(5) . . ?
O1 C12 C14 111.8(14) . . ?
O1 C12 C13 114.3(15) . . ?
C14 C12 C13 128.3(18) . . ?
O1 C12 H12 97.9 . . ?
C14 C12 H12 97.9 . . ?
C13 C12 H12 97.9 . . ?
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 . . ?

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 0.85(2) 2.04(4) 2.758(11) 143(6) 1_565 yes
N1A H1A F2B^b 0.85(2) 2.09(4) 2.882(8) 155(6) 1_565 yes
N1A H1A F2C^c 0.85(2) 1.94(4) 2.722(10) 153(6) 1_565 yes
C2A H2A F1 0.95 2.59 3.154(5) 118.3 2_756 yes
C2A H2A F2A^a 0.95 2.59 3.493(15) 158.6 2_756 yes
C2A H2A F2B^b 0.95 2.46 3.388(9) 164.7 2_756 yes
C4A H4A F4A^a 0.95 2.53 3.419(10) 156.4 . yes
C4A H4A F4B^b 0.95 2.48 3.403(13) 163.7 . yes
N1B H1B O1 0.863(18) 1.86(2) 2.722(9) 176(7) 1_655 yes
C2B H2B F4A^a 0.95 2.41 3.250(10) 148.0 1_655 yes
C2B H2B F4A^a 0.95 2.64 3.347(11) 132.0 2_756 yes
C2B H2B F4B^b 0.95 2.31 3.028(12) 132.3 1_655 yes
C2B H2B F4C^c 0.95 2.57 3.191(17) 123.5 1_655 yes

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.087

# start Validation Reply Form
_vrf_PLAT042_5                   
;
RESPONSE: The programm cannot work out the presence of the propanol 
solvent molecule (probably because of its close proximity to the highly 
disordered BF4- ion of the complex).
;
_vrf_PLAT077_5                   
;
RESPONSE: Several crystals of the title compound were carefully tested 
on the X-rays using MoKa and CuKa radiation and structure determination 
was eventually carried out by means of the best data set collected. 
The structure is highly disordered; the phenyl ring of one ligand and the 
tetrafluoroborate ion have each been modelled over three distinct 
sites with domain ratios of 45:28:27 and 39:34:27, respectively.
;
_vrf_PLAT004_5                   
;
RESPONSE: The structure is not really polymeric; this alert is a 
consequence of the close contacts observed between a triply-disordered 
phenyl ring of a ligand of the complex and similar neighboring groups.
;
_vrf_PLAT911_5                   
;
RESPONSE: Most of those discordant reflections with a high error/esd 
value have been removed from the least-squares refinement.
;
_vrf_PLAT933_5                   
;
RESPONSE: See comment above for PLAT911 Alert.
;
_vrf_PLAT414_5                   
;
RESPONSE: This alert (along with the following similar ones) is due to 
the close contacts between the triply disordered ligands of the 
structure and neighboring groups.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 2-propanol/n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2342314'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0482(5)
_cell_length_b                   15.3209(5)
_cell_length_c                   16.1054(7)
_cell_angle_alpha                103.710(3)
_cell_angle_beta                 110.373(4)
_cell_angle_gamma                100.587(3)
_cell_volume                     3234.0(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5883
_cell_measurement_theta_min      3.2680
_cell_measurement_theta_max      28.8660

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1413
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.585
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_T_max  1.0000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            29587
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.819
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12042
_reflns_number_gt                8556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus and Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+0.9130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12042
_refine_ls_number_parameters     865
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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

_refine_diff_density_max         1.081
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.088


# start Validation Reply Form
_vrf_PLAT910_8                   
;
RESPONSE: This issue has been acknowledged. However, the structure was 
solved and refined straightforwardly without any structural implications.
;
_vrf_PLAT042_8                   
;
RESPONSE: The correct value for Z is 3 and this accounts for the difference 
between the calc. and reported Sum and Moiety Formula.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tert-butanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2342308'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 2(C H4 O)'
_chemical_formula_sum            'C38 H40 B2 Cu F8 N8 O2'
_chemical_formula_weight         877.94

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8582(4)
_cell_length_b                   9.5536(7)
_cell_length_c                   13.4305(9)
_cell_angle_alpha                105.470(6)
_cell_angle_beta                 92.908(5)
_cell_angle_gamma                107.642(5)
_cell_volume                     1033.13(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3295
_cell_measurement_theta_min      4.2240
_cell_measurement_theta_max      28.9280

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             451
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            7482
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4053
_reflns_number_gt                3615
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+1.0774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4053
_refine_ls_number_parameters     305
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.000000 1.000000 0.02110(13) Uani 1 2 d S . P . .
N1A N 0.2232(3) -0.3800(2) 1.07468(16) 0.0288(5) Uani 1 1 d D . . . .
H1A H 0.212(4) -0.467(2) 1.084(2) 0.043 Uiso 1 1 d D U . . .
C2A C 0.3483(3) -0.3001(3) 1.03786(18) 0.0277(5) Uani 1 1 d . . . . .
H2A H 0.434794 -0.334389 1.016229 0.033 Uiso 1 1 calc R U . . .
N3A N 0.3342(2) -0.1670(2) 1.03594(15) 0.0243(4) Uani 1 1 d . . . . .
C4A C 0.1928(3) -0.1640(3) 1.07367(18) 0.0228(5) Uani 1 1 d . . . . .
H4A H 0.151276 -0.081541 1.081556 0.027 Uiso 1 1 calc R U . . .
C5A C 0.1213(3) -0.2957(3) 1.09796(17) 0.0230(5) Uani 1 1 d . . . . .
C6A C -0.0263(3) -0.3448(3) 1.14287(17) 0.0251(5) Uani 1 1 d . . . . .
C7A C -0.0625(4) -0.4703(3) 1.1830(2) 0.0351(6) Uani 1 1 d . . . . .
H7A H 0.008204 -0.528336 1.179919 0.042 Uiso 1 1 calc R U . . .
C8A C -0.2012(4) -0.5099(3) 1.2272(2) 0.0418(7) Uani 1 1 d . . . . .
H8A H -0.225053 -0.595412 1.254083 0.050 Uiso 1 1 calc R U . . .
C9A C -0.3049(4) -0.4272(3) 1.2328(2) 0.0399(7) Uani 1 1 d . . . . .
H9A H -0.399652 -0.455155 1.263396 0.048 Uiso 1 1 calc R U . . .
C10A C -0.2700(3) -0.3022(3) 1.1933(2) 0.0368(6) Uani 1 1 d . . . . .
H10A H -0.340941 -0.244253 1.196975 0.044 Uiso 1 1 calc R U . . .
C11A C -0.1320(3) -0.2623(3) 1.1485(2) 0.0299(5) Uani 1 1 d . . . . .
H11A H -0.109226 -0.177151 1.121321 0.036 Uiso 1 1 calc R U . . .
N1B N 0.8203(3) 0.1354(2) 1.27018(16) 0.0308(5) Uani 1 1 d D . . . .
H1B H 0.916(2) 0.170(3) 1.302(2) 0.046 Uiso 1 1 d D U . . .
C2B C 0.7809(3) 0.0994(3) 1.16669(19) 0.0284(5) Uani 1 1 d . . . . .
H2B H 0.855402 0.102795 1.118183 0.034 Uiso 1 1 calc R U . . .
N3B N 0.6239(2) 0.0584(2) 1.14127(15) 0.0241(4) Uani 1 1 d . . . . .
C4B C 0.5619(3) 0.0701(3) 1.23361(18) 0.0263(5) Uani 1 1 d . . . . .
H4B H 0.451364 0.047568 1.240013 0.032 Uiso 1 1 calc R U . . .
C5B C 0.6829(3) 0.1191(3) 1.31484(19) 0.0286(5) Uani 1 1 d . . . . .
C6B C 0.6793(3) 0.1516(3) 1.4276(2) 0.0376(7) Uani 1 1 d . . . . .
C7B C 0.8027(4) 0.1460(4) 1.4943(2) 0.0497(8) Uani 1 1 d . . . . .
H7B H 0.891380 0.121486 1.466770 0.060 Uiso 1 1 calc R U . . .
C8B C 0.7954(5) 0.1760(4) 1.5999(3) 0.0650(11) Uani 1 1 d . . . . .
H8B H 0.879640 0.172795 1.645032 0.078 Uiso 1 1 calc R U . . .
C9B C 0.6671(5) 0.2106(4) 1.6404(2) 0.0671(12) Uani 1 1 d . . . . .
H9B H 0.663393 0.231924 1.713348 0.081 Uiso 1 1 calc R U . . .
C10B C 0.5437(5) 0.2145(4) 1.5754(2) 0.0562(9) Uani 1 1 d . . . . .
H10B H 0.454253 0.236530 1.603299 0.067 Uiso 1 1 calc R U . . .
C11B C 0.5505(4) 0.1862(3) 1.4691(2) 0.0432(7) Uani 1 1 d . . . . .
H11B H 0.466287 0.190677 1.424607 0.052 Uiso 1 1 calc R U . . .
B B 0.2817(3) 0.2614(4) 1.1289(2) 0.0487(10) Uani 1 1 d D U . . .
F1 F 0.3410(2) 0.1732(2) 1.06089(14) 0.0492(5) Uani 1 1 d D U . . .
F2A F 0.2865(4) 0.3966(4) 1.1370(3) 0.0413(8) Uani 0.5 1 d D U P A 1
F3A F 0.3245(10) 0.2445(8) 1.2258(5) 0.057(2) Uani 0.5 1 d D U P A 1
F4A F 0.1132(3) 0.1621(4) 1.1102(3) 0.0483(10) Uani 0.5 1 d D U P A 1
F2B F 0.3759(5) 0.4128(4) 1.0987(3) 0.0544(10) Uani 0.5 1 d D U P A 2
F3B F 0.3519(9) 0.3021(7) 1.2334(5) 0.0506(18) Uani 0.5 1 d D U P A 2
F4B F 0.1344(4) 0.2739(6) 1.1122(3) 0.0677(12) Uani 0.5 1 d D U P A 2
O1 O 0.1338(3) 0.2575(3) 0.37673(17) 0.0529(6) Uani 1 1 d D . . . .
H1 H 0.192(4) 0.277(5) 0.330(3) 0.079 Uiso 1 1 d D U . . .
C12 C 0.1848(5) 0.4013(5) 0.4539(3) 0.0714(11) Uani 1 1 d . . . . .
H12A H 0.297028 0.426206 0.482356 0.107 Uiso 1 1 calc R U . . .
H12B H 0.118611 0.397173 0.509979 0.107 Uiso 1 1 calc R U . . .
H12C H 0.174359 0.480484 0.422926 0.107 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9919(18) . ?
Cu N3B 1.9920(18) 2_657 ?
Cu N3A 2.000(2) 2_657 ?
Cu N3A 2.000(2) . ?
N1A C2A 1.341(3) . ?
N1A C5A 1.377(3) . ?
N1A H1A 0.846(18) . ?
C2A N3A 1.322(3) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.380(3) . ?
C4A C5A 1.359(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.467(3) . ?
C6A C11A 1.388(3) . ?
C6A C7A 1.400(3) . ?
C7A C8A 1.385(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.374(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.391(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.384(4) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
N1B C2B 1.340(3) . ?
N1B C5B 1.369(3) . ?
N1B H1B 0.854(17) . ?
C2B N3B 1.325(3) . ?
C2B H2B 0.9500 . ?
N3B C4B 1.373(3) . ?
C4B C5B 1.365(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.467(4) . ?
C6B C11B 1.385(4) . ?
C6B C7B 1.400(4) . ?
C7B C8B 1.380(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.376(6) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.380(5) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.388(4) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
B F2A 1.255(4) . ?
B F1 1.314(3) . ?
B F4B 1.358(4) . ?
B F3B 1.408(6) . ?
B F3A 1.401(6) . ?
B F4A 1.472(4) . ?
B F2B 1.603(5) . ?
O1 C12 1.407(4) . ?
O1 H1 0.853(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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_657 ?
N3B Cu N3A 90.62(8) . 2_657 ?
N3B Cu N3A 89.38(8) 2_657 2_657 ?
N3B Cu N3A 89.38(8) . . ?
N3B Cu N3A 90.62(8) 2_657 . ?
N3A Cu N3A 180.0 2_657 . ?
C2A N1A C5A 109.0(2) . . ?
C2A N1A H1A 125(2) . . ?
C5A N1A H1A 126(2) . . ?
N3A C2A N1A 110.4(2) . . ?
N3A C2A H2A 124.8 . . ?
N1A C2A H2A 124.8 . . ?
C2A N3A C4A 105.7(2) . . ?
C2A N3A Cu 125.27(17) . . ?
C4A N3A Cu 128.71(16) . . ?
C5A C4A N3A 110.4(2) . . ?
C5A C4A H4A 124.8 . . ?
N3A C4A H4A 124.8 . . ?
C4A C5A N1A 104.5(2) . . ?
C4A C5A C6A 131.1(2) . . ?
N1A C5A C6A 124.4(2) . . ?
C11A C6A C7A 118.6(2) . . ?
C11A C6A C5A 119.3(2) . . ?
C7A C6A C5A 122.1(2) . . ?
C8A C7A C6A 120.1(3) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C9A C8A C7A 120.9(3) . . ?
C9A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
C8A C9A C10A 119.5(3) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C11A C10A C9A 120.0(3) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C6A 121.0(2) . . ?
C10A C11A H11A 119.5 . . ?
C6A C11A H11A 119.5 . . ?
C2B N1B C5B 108.3(2) . . ?
C2B N1B H1B 125(2) . . ?
C5B N1B H1B 127(2) . . ?
N3B C2B N1B 110.7(2) . . ?
N3B C2B H2B 124.7 . . ?
N1B C2B H2B 124.7 . . ?
C2B N3B C4B 105.8(2) . . ?
C2B N3B Cu 128.01(17) . . ?
C4B N3B Cu 126.10(16) . . ?
C5B C4B N3B 109.8(2) . . ?
C5B C4B H4B 125.1 . . ?
N3B C4B H4B 125.1 . . ?
C4B C5B N1B 105.4(2) . . ?
C4B C5B C6B 130.8(2) . . ?
N1B C5B C6B 123.9(2) . . ?
C11B C6B C7B 119.2(3) . . ?
C11B C6B C5B 119.5(2) . . ?
C7B C6B C5B 121.3(3) . . ?
C8B C7B C6B 119.9(4) . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C9B C8B C7B 120.5(3) . . ?
C9B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
C8B C9B C10B 120.1(3) . . ?
C8B C9B H9B 119.9 . . ?
C10B C9B H9B 119.9 . . ?
C9B C10B C11B 120.0(4) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C6B C11B C10B 120.3(3) . . ?
C6B C11B H11B 119.8 . . ?
C10B C11B H11B 119.8 . . ?
F2A B F1 128.3(3) . . ?
F1 B F4B 124.4(3) . . ?
F1 B F3B 115.1(4) . . ?
F4B B F3B 117.1(5) . . ?
F2A B F3A 111.6(4) . . ?
F1 B F3A 105.6(4) . . ?
F2A B F4A 108.9(3) . . ?
F1 B F4A 100.0(3) . . ?
F3A B F4A 97.9(4) . . ?
F1 B F2B 93.1(3) . . ?
F4B B F2B 95.3(3) . . ?
F3B B F2B 100.3(4) . . ?
C12 O1 H1 101(3) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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 0.846(18) 1.91(2) 2.683(4) 152(3) 1_545 yes
N1A H1A F2B^b 0.846(18) 2.14(3) 2.788(4) 133(3) 1_545 yes
N1A H1A F4B^b 0.846(18) 2.502(19) 3.341(6) 171(3) 1_545 yes
C2A H2A F2B^b 0.95 2.48 3.389(5) 159.6 2_657 yes
C4A H4A F4A^a 0.95 2.39 3.316(4) 166.2 . yes
N1B H1B O1 0.854(17) 1.951(18) 2.804(3) 177(3) 1_656 yes
C2B H2B F4A^a 0.95 2.20 3.000(4) 141.7 1_655 yes
C2B H2B F4B^b 0.95 2.54 3.292(5) 136.7 1_655 yes
C4B H4B F3A^a 0.95 2.51 3.066(8) 117.6 . yes
O1 H1 F3A^a 0.853(19) 1.90(3) 2.705(9) 158(4) 1_554 yes
O1 H1 F3B^b 0.853(19) 1.97(2) 2.817(9) 169(4) 1_554 yes

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.059


# start Validation Reply Form
_vrf_PLAT911_2                   
;
RESPONSE: Those discordant reflections with a high error/esd value 
have been removed from the least-squares refinement. 
;
_vrf_PLAT002_2                   
;
RESPONSE: The structure is disordered. In particular, the tetrafluoroborate 
ion is disordered involving a rotation about the axis of the B-F1(Cu) bond. 
This operation leads to three of the four F-atoms (F2, F3, F4) having 
two site occupancies (50:50). 
Soft restraints were used to model the disordered tetrafluoroborate ion.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/diethyl ether/n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2342312'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2340(6)
_cell_length_b                   9.9950(8)
_cell_length_c                   13.3246(9)
_cell_angle_alpha                105.451(6)
_cell_angle_beta                 94.995(5)
_cell_angle_gamma                104.322(6)
_cell_volume                     1132.98(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3245
_cell_measurement_theta_min      3.6330
_cell_measurement_theta_max      29.2620

_exptl_crystal_description       prism
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             499
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.562
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77036
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            8034
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.001
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3926
_reflns_number_gt                3217
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.6591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3926
_refine_ls_number_parameters     305
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 0.500000 0.0093(2) Uani 1 2 d S . P . .
N1A N 0.7104(5) 0.3459(4) 0.4012(3) 0.0130(9) Uani 1 1 d D . . . .
H1A H 0.720(6) 0.429(3) 0.393(4) 0.019 Uiso 1 1 d D U . . .
N1B N 0.8486(5) 0.1384(5) 0.7550(3) 0.0156(9) Uani 1 1 d D . . . .
H1B H 0.938(3) 0.142(6) 0.782(4) 0.023 Uiso 1 1 d D U . . .
N3A N 0.6270(4) 0.1473(4) 0.4439(3) 0.0129(9) Uani 1 1 d . . . . .
N3B N 0.6468(4) 0.0751(4) 0.6349(3) 0.0114(9) Uani 1 1 d . . . . .
C2A C 0.5956(5) 0.2653(5) 0.4331(4) 0.0140(10) Uani 1 1 d . . . . .
H2A H 0.504379 0.289429 0.446138 0.017 Uiso 1 1 calc R U . . .
C2B C 0.7849(5) 0.0644(5) 0.6544(4) 0.0138(10) Uani 1 1 d . . . . .
H2B H 0.833136 0.011548 0.604334 0.017 Uiso 1 1 calc R U . . .
C4A C 0.7678(5) 0.1527(5) 0.4156(3) 0.0132(10) Uani 1 1 d . . . . .
H4A H 0.819298 0.081054 0.414233 0.016 Uiso 1 1 calc R U . . .
C4B C 0.6211(5) 0.1606(5) 0.7278(3) 0.0126(10) Uani 1 1 d . . . . .
H4B H 0.529976 0.186681 0.737584 0.015 Uiso 1 1 calc R U . . .
C5A C 0.8221(5) 0.2776(5) 0.3896(3) 0.0130(10) Uani 1 1 d . . . . .
C5B C 0.7466(5) 0.2020(5) 0.8034(3) 0.0123(10) Uani 1 1 d . . . . .
C6A C 0.9683(5) 0.3378(5) 0.3602(3) 0.0138(10) Uani 1 1 d . . . . .
C6B C 0.7779(5) 0.2956(5) 0.9128(4) 0.0129(10) Uani 1 1 d . . . . .
C7A C 1.0216(6) 0.4846(5) 0.3692(3) 0.0155(11) Uani 1 1 d . . . . .
H7A H 0.960872 0.547059 0.392602 0.019 Uiso 1 1 calc R U . . .
C7B C 0.8953(6) 0.2957(5) 0.9856(4) 0.0166(11) Uani 1 1 d . . . . .
H7B H 0.957759 0.234091 0.964598 0.020 Uiso 1 1 calc R U . . .
C8A C 1.1622(6) 0.5401(5) 0.3444(4) 0.0169(11) Uani 1 1 d . . . . .
H8A H 1.196641 0.639830 0.349462 0.020 Uiso 1 1 calc R U . . .
C8B C 0.9219(6) 0.3855(6) 1.0889(4) 0.0214(12) Uani 1 1 d . . . . .
H8B H 1.002141 0.384714 1.138243 0.026 Uiso 1 1 calc R U . . .
C9A C 1.2524(6) 0.4501(6) 0.3122(4) 0.0236(13) Uani 1 1 d . . . . .
H9A H 1.349952 0.488399 0.296865 0.028 Uiso 1 1 calc R U . . .
C9B C 0.8322(6) 0.4752(6) 1.1198(4) 0.0193(11) Uani 1 1 d . . . . .
H9B H 0.849848 0.535838 1.190519 0.023 Uiso 1 1 calc R U . . .
C10A C 1.2006(6) 0.3045(6) 0.3025(4) 0.0228(12) Uani 1 1 d . . . . .
H10A H 1.262128 0.242682 0.279524 0.027 Uiso 1 1 calc R U . . .
C10B C 0.7160(6) 0.4771(6) 1.0474(4) 0.0205(12) Uani 1 1 d . . . . .
H10B H 0.654356 0.539531 1.068555 0.025 Uiso 1 1 calc R U . . .
C11A C 1.0594(6) 0.2482(6) 0.3260(4) 0.0182(11) Uani 1 1 d . . . . .
H11A H 1.024506 0.147810 0.318685 0.022 Uiso 1 1 calc R U . . .
C11B C 0.6896(6) 0.3888(5) 0.9449(4) 0.0167(11) Uani 1 1 d . . . . .
H11B H 0.610388 0.391421 0.895567 0.020 Uiso 1 1 calc R U . . .
B B 0.2735(7) 0.2555(7) 0.6239(4) 0.0186(13) Uani 1 1 d . . . . .
F1 F 0.3444(3) 0.1635(3) 0.5626(2) 0.0209(7) Uani 1 1 d . . . . .
F2 F 0.3179(5) 0.3885(4) 0.6051(3) 0.0466(10) Uani 1 1 d . . . . .
F3 F 0.3224(4) 0.2738(4) 0.7300(2) 0.0296(8) Uani 1 1 d . . . . .
F4 F 0.1198(4) 0.1981(5) 0.5998(3) 0.0451(10) Uani 1 1 d . . . . .
O1 O 0.1273(4) 0.1106(4) 0.8271(3) 0.0248(9) Uani 1 1 d D . . . .
H1 H 0.201(5) 0.147(7) 0.801(5) 0.037 Uiso 1 1 d D U . . .
C12 C 0.1805(6) 0.0430(6) 0.8997(4) 0.0238(12) Uani 1 1 d . . . . .
H12A H 0.215517 -0.038683 0.860057 0.029 Uiso 1 1 calc R U . . .
H12B H 0.095300 0.003083 0.933300 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3082(6) 0.1461(6) 0.9844(4) 0.0231(12) Uani 1 1 d . . . . .
H13A H 0.277346 0.233151 1.018742 0.028 Uiso 1 1 calc R U . . .
H13B H 0.397679 0.177365 0.951540 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3521(6) 0.0785(6) 1.0680(4) 0.0219(12) Uani 1 1 d . . . . .
H14A H 0.265510 0.055845 1.105464 0.026 Uiso 1 1 calc R U . . .
H14B H 0.373140 -0.013662 1.032812 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4905(6) 0.1761(6) 1.1484(4) 0.0254(13) Uani 1 1 d . . . . .
H15A H 0.508999 0.130181 1.202883 0.038 Uiso 1 1 calc R U . . .
H15B H 0.472515 0.269364 1.181214 0.038 Uiso 1 1 calc R U . . .
H15C H 0.579097 0.191433 1.112914 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.996(4) 2_656 ?
Cu N3A 1.996(4) . ?
Cu N3B 1.997(4) 2_656 ?
Cu N3B 1.997(4) . ?
N1A C2A 1.339(6) . ?
N1A C5A 1.368(6) . ?
N1A H1A 0.85(2) . ?
N1B C2B 1.345(6) . ?
N1B C5B 1.374(6) . ?
N1B H1B 0.86(2) . ?
N3A C2A 1.322(6) . ?
N3A C4A 1.377(6) . ?
N3B C2B 1.316(6) . ?
N3B C4B 1.380(6) . ?
C2A H2A 0.9500 . ?
C2B H2B 0.9500 . ?
C4A C5A 1.371(7) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.367(6) . ?
C4B H4B 0.9500 . ?
C5A C6A 1.467(7) . ?
C5B C6B 1.467(6) . ?
C6A C11A 1.393(7) . ?
C6A C7A 1.396(7) . ?
C6B C7B 1.389(7) . ?
C6B C11B 1.393(7) . ?
C7A C8A 1.385(7) . ?
C7A H7A 0.9500 . ?
C7B C8B 1.391(7) . ?
C7B H7B 0.9500 . ?
C8A C9A 1.384(8) . ?
C8A H8A 0.9500 . ?
C8B C9B 1.375(8) . ?
C8B H8B 0.9500 . ?
C9A C10A 1.381(8) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.386(7) . ?
C9B H9B 0.9500 . ?
C10A C11A 1.384(7) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.378(7) . ?
C10B H10B 0.9500 . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
B F4 1.366(7) . ?
B F2 1.386(7) . ?
B F1 1.390(7) . ?
B F3 1.396(6) . ?
O1 C12 1.436(6) . ?
O1 H1 0.84(2) . ?
C12 C13 1.509(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.523(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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 180.00(17) 2_656 . ?
N3A Cu N3B 90.16(15) 2_656 2_656 ?
N3A Cu N3B 89.84(15) . 2_656 ?
N3A Cu N3B 89.84(15) 2_656 . ?
N3A Cu N3B 90.16(15) . . ?
N3B Cu N3B 180.0 2_656 . ?
C2A N1A C5A 108.8(4) . . ?
C2A N1A H1A 128(4) . . ?
C5A N1A H1A 123(4) . . ?
C2B N1B C5B 108.4(4) . . ?
C2B N1B H1B 124(4) . . ?
C5B N1B H1B 128(4) . . ?
C2A N3A C4A 106.1(4) . . ?
C2A N3A Cu 126.1(3) . . ?
C4A N3A Cu 127.7(3) . . ?
C2B N3B C4B 106.1(4) . . ?
C2B N3B Cu 129.9(3) . . ?
C4B N3B Cu 123.9(3) . . ?
N3A C2A N1A 110.5(4) . . ?
N3A C2A H2A 124.7 . . ?
N1A C2A H2A 124.7 . . ?
N3B C2B N1B 110.7(4) . . ?
N3B C2B H2B 124.7 . . ?
N1B C2B H2B 124.7 . . ?
C5A C4A N3A 109.4(4) . . ?
C5A C4A H4A 125.3 . . ?
N3A C4A H4A 125.3 . . ?
C5B C4B N3B 109.7(4) . . ?
C5B C4B H4B 125.2 . . ?
N3B C4B H4B 125.2 . . ?
N1A C5A C4A 105.1(4) . . ?
N1A C5A C6A 124.0(4) . . ?
C4A C5A C6A 130.8(5) . . ?
C4B C5B N1B 105.1(4) . . ?
C4B C5B C6B 130.8(5) . . ?
N1B C5B C6B 124.1(4) . . ?
C11A C6A C7A 118.7(5) . . ?
C11A C6A C5A 119.7(4) . . ?
C7A C6A C5A 121.6(5) . . ?
C7B C6B C11B 118.7(4) . . ?
C7B C6B C5B 121.8(5) . . ?
C11B C6B C5B 119.4(4) . . ?
C8A C7A C6A 120.7(5) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C6B C7B C8B 120.4(5) . . ?
C6B C7B H7B 119.8 . . ?
C8B C7B H7B 119.8 . . ?
C9A C8A C7A 119.9(5) . . ?
C9A C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C9B C8B C7B 120.1(5) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C10A C9A C8A 119.9(5) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8B C9B C10B 119.8(5) . . ?
C8B C9B H9B 120.1 . . ?
C10B C9B H9B 120.1 . . ?
C9A C10A C11A 120.4(5) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C11B C10B C9B 120.2(5) . . ?
C11B C10B H10B 119.9 . . ?
C9B C10B H10B 119.9 . . ?
C10A C11A C6A 120.4(5) . . ?
C10A C11A H11A 119.8 . . ?
C6A C11A H11A 119.8 . . ?
C10B C11B C6B 120.6(5) . . ?
C10B C11B H11B 119.7 . . ?
C6B C11B H11B 119.7 . . ?
F4 B F2 111.2(5) . . ?
F4 B F1 110.2(5) . . ?
F2 B F1 108.2(4) . . ?
F4 B F3 110.0(4) . . ?
F2 B F3 108.7(5) . . ?
F1 B F3 108.5(4) . . ?
C12 O1 H1 108(5) . . ?
O1 C12 C13 112.7(4) . . ?
O1 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
O1 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 112.4(4) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 113.1(4) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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 0.85(2) 1.93(3) 2.754(5) 161(5) 2_666 yes
N1B H1B O1 0.86(2) 1.93(2) 2.773(5) 168(5) 1_655 yes
O1 H1 F3 0.84(2) 1.97(3) 2.767(5) 159(6) . yes

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.106


# start Validation Reply Form
_vrf_PLAT911_6                   
;
RESPONSE: Most of these discordant reflections with error/esd > 10 
have been removed from the least-squares refinement.
;
_vrf_PLAT906_6                   
;
RESPONSE:
Several crystals of the title compound were carefully tested on 
the X-rays and structure determination was eventually carried out 
by means of the best data set collected. These data allowed a 
straightforward structure solution and refinement.
;
_vrf_PLAT933_6                   
;
RESPONSE: See comment above for PLAT911 Alert.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        1-butanol/n-hexane
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2342315'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 2(C5 H12 O)'
_chemical_formula_sum            'C46 H56 B2 Cu F8 N8 O2'
_chemical_formula_weight         990.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3029(7)
_cell_length_b                   9.9439(8)
_cell_length_c                   14.3527(11)
_cell_angle_alpha                73.234(7)
_cell_angle_beta                 73.473(7)
_cell_angle_gamma                73.130(7)
_cell_volume                     1187.02(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4297
_cell_measurement_theta_min      4.7430
_cell_measurement_theta_max      74.1640

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             515
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.323
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            7751
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.296
_diffrn_reflns_theta_max         69.978
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4456
_reflns_number_gt                4038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+0.6955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4456
_refine_ls_number_parameters     351
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 1.000000 0.01625(10) Uani 1 2 d S . P . .
C2B C 0.78727(19) 0.06743(17) 0.85438(13) 0.0212(3) Uani 1 1 d . . . . .
H2B H 0.834529 0.067506 0.904968 0.025 Uiso 1 1 calc R U . . .
C2A C 0.3883(2) 0.31707(18) 0.95613(14) 0.0229(3) Uani 1 1 d . . . . .
H2A H 0.475403 0.328324 0.972705 0.028 Uiso 1 1 calc R U . . .
C4B C 0.62551(19) 0.04958(17) 0.77883(13) 0.0201(3) Uani 1 1 d . . . . .
H4B H 0.536052 0.034786 0.767506 0.024 Uiso 1 1 calc R U . . .
C4A C 0.22563(18) 0.22292(17) 0.92973(12) 0.0175(3) Uani 1 1 d . . . . .
H4A H 0.178005 0.153660 0.924467 0.021 Uiso 1 1 calc R U . . .
C5B C 0.7495(2) 0.08369(17) 0.70630(13) 0.0218(3) Uani 1 1 d . . . . .
C5A C 0.16828(18) 0.36898(17) 0.90978(11) 0.0165(3) Uani 1 1 d . . . . .
C6B C 0.7782(2) 0.10848(19) 0.59748(13) 0.0254(4) Uani 1 1 d . . . . .
C6A C 0.02760(18) 0.45697(17) 0.87754(12) 0.0180(3) Uani 1 1 d . . . . .
C7B C 0.8938(2) 0.1767(2) 0.53507(15) 0.0332(4) Uani 1 1 d . . . . .
H7B H 0.957589 0.205859 0.563156 0.040 Uiso 1 1 calc R U . . .
C7A C -0.00089(19) 0.60732(17) 0.85197(12) 0.0205(3) Uani 1 1 d . . . . .
H7A H 0.071880 0.654655 0.855673 0.025 Uiso 1 1 calc R U . . .
C8B C 0.9163(3) 0.2023(2) 0.43226(16) 0.0407(5) Uani 1 1 d . . . . .
H8B H 0.995617 0.248607 0.390389 0.049 Uiso 1 1 calc R U . . .
C8A C -0.1354(2) 0.68809(19) 0.82110(14) 0.0279(4) Uani 1 1 d . . . . .
H8A H -0.153876 0.790350 0.803642 0.033 Uiso 1 1 calc R U . . .
C9B C 0.8241(3) 0.1608(2) 0.39047(15) 0.0413(5) Uani 1 1 d . . . . .
H9B H 0.839039 0.179613 0.320037 0.050 Uiso 1 1 calc R U . . .
C9A C -0.2424(2) 0.6208(2) 0.81564(17) 0.0361(5) Uani 1 1 d . . . . .
H9A H -0.334022 0.676313 0.794396 0.043 Uiso 1 1 calc R U . . .
C10B C 0.7095(3) 0.0916(2) 0.45178(16) 0.0388(5) Uani 1 1 d . . . . .
H10B H 0.646222 0.062506 0.423238 0.047 Uiso 1 1 calc R U . . .
C10A C -0.2149(2) 0.4711(2) 0.84144(19) 0.0396(5) Uani 1 1 d . . . . .
H10A H -0.288016 0.424270 0.837570 0.047 Uiso 1 1 calc R U . . .
C11B C 0.6872(2) 0.0649(2) 0.55453(14) 0.0312(4) Uani 1 1 d . . . . .
H11B H 0.609359 0.016592 0.596088 0.037 Uiso 1 1 calc R U . . .
C11A C -0.0816(2) 0.3899(2) 0.87280(15) 0.0289(4) Uani 1 1 d . . . . .
H11A H -0.064469 0.287710 0.891183 0.035 Uiso 1 1 calc R U . . .
N1A N 0.27446(16) 0.42562(14) 0.92709(11) 0.0198(3) Uani 1 1 d D . . . .
H1A H 0.267(3) 0.5141(18) 0.9223(17) 0.030 Uiso 1 1 d D U . . .
N1B N 0.85022(17) 0.09515(15) 0.75633(11) 0.0223(3) Uani 1 1 d D . . . .
H1B H 0.938(2) 0.116(2) 0.7307(17) 0.033 Uiso 1 1 d D U . . .
N3A N 0.36278(16) 0.19176(14) 0.95856(10) 0.0189(3) Uani 1 1 d . . . . .
N3B N 0.65048(16) 0.04003(14) 0.87073(10) 0.0187(3) Uani 1 1 d . . . . .
B B 0.2866(2) -0.1476(2) 0.87138(16) 0.0242(4) Uani 1 1 d . . . . .
F1 F 0.36167(13) -0.11585(11) 0.93107(8) 0.0282(2) Uani 1 1 d . . . . .
F2 F 0.32794(17) -0.29493(14) 0.87783(12) 0.0532(4) Uani 1 1 d . . . . .
F3 F 0.33538(14) -0.07573(15) 0.77268(9) 0.0401(3) Uani 1 1 d . . . . .
F4 F 0.13037(13) -0.10216(15) 0.90252(10) 0.0456(3) Uani 1 1 d . . . . .
O1 O 0.12544(18) 0.17787(17) 0.70734(11) 0.0382(3) Uani 1 1 d D U . . .
H1 H 0.190(3) 0.106(2) 0.720(2) 0.057 Uiso 1 1 d D U . . .
C12A C 0.2261(6) 0.2764(5) 0.6573(3) 0.0310(9) Uani 0.5 1 d D U P A 1
H12A H 0.324404 0.236910 0.679628 0.037 Uiso 0.5 1 calc R U P A 1
H12B H 0.177906 0.369684 0.676974 0.037 Uiso 0.5 1 calc R U P A 1
C12B C 0.1489(5) 0.3215(4) 0.6456(3) 0.0288(8) Uani 0.5 1 d D U P A 2
H12C H 0.191899 0.367061 0.681122 0.035 Uiso 0.5 1 calc R U P A 2
H12D H 0.049188 0.385115 0.633242 0.035 Uiso 0.5 1 calc R U P A 2
C13 C 0.2586(2) 0.3016(2) 0.54781(15) 0.0346(4) Uani 1 1 d D U . . .
H13A H 0.158784 0.333575 0.527331 0.042 Uiso 0.5 1 calc R U P A 1
H13B H 0.310690 0.207885 0.529412 0.042 Uiso 0.5 1 calc R U P A 1
H13C H 0.211937 0.260423 0.511634 0.042 Uiso 0.5 1 calc R U P A 2
H13D H 0.354713 0.231826 0.561447 0.042 Uiso 0.5 1 calc R U P A 2
C14A C 0.3542(6) 0.4080(7) 0.4874(4) 0.0306(13) Uani 0.5 1 d D U P A 1
H14A H 0.456679 0.374491 0.504337 0.037 Uiso 0.5 1 calc R U P A 1
H14B H 0.305048 0.501706 0.506446 0.037 Uiso 0.5 1 calc R U P A 1
C14B C 0.2976(6) 0.4415(6) 0.4821(4) 0.0285(12) Uani 0.5 1 d D U P A 2
H14C H 0.207986 0.499929 0.453304 0.034 Uiso 0.5 1 calc R U P A 2
H14D H 0.314398 0.496148 0.524314 0.034 Uiso 0.5 1 calc R U P A 2
C15A C 0.3759(7) 0.4312(6) 0.3759(3) 0.0412(12) Uani 0.5 1 d D U P A 1
H15A H 0.414650 0.336399 0.357602 0.049 Uiso 0.5 1 calc R U P A 1
H15B H 0.274664 0.475107 0.357830 0.049 Uiso 0.5 1 calc R U P A 1
C15B C 0.4377(6) 0.4240(5) 0.3979(4) 0.0335(10) Uani 0.5 1 d D U P A 2
H15C H 0.527930 0.367487 0.426618 0.040 Uiso 0.5 1 calc R U P A 2
H15D H 0.421989 0.367737 0.356318 0.040 Uiso 0.5 1 calc R U P A 2
C16A C 0.4858(14) 0.5263(11) 0.3162(7) 0.045(2) Uani 0.5 1 d D U P A 1
H16A H 0.495315 0.536165 0.244896 0.067 Uiso 0.5 1 calc R U P A 1
H16B H 0.586919 0.482903 0.332757 0.067 Uiso 0.5 1 calc R U P A 1
H16C H 0.446575 0.621591 0.332110 0.067 Uiso 0.5 1 calc R U P A 1
C16B C 0.4736(15) 0.5641(9) 0.3316(7) 0.037(2) Uani 0.5 1 d D U P A 2
H16D H 0.389885 0.616389 0.297007 0.055 Uiso 0.5 1 calc R U P A 2
H16E H 0.570076 0.543657 0.282496 0.055 Uiso 0.5 1 calc R U P A 2
H16F H 0.484250 0.623049 0.372388 0.055 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9950(14) 2_657 ?
Cu N3B 1.9950(14) . ?
Cu N3A 1.9961(13) 2_657 ?
Cu N3A 1.9961(13) . ?
C2B N3B 1.320(2) . ?
C2B N1B 1.342(2) . ?
C2B H2B 0.9500 . ?
C2A N3A 1.324(2) . ?
C2A N1A 1.338(2) . ?
C2A H2A 0.9500 . ?
C4B C5B 1.368(2) . ?
C4B N3B 1.376(2) . ?
C4B H4B 0.9500 . ?
C4A C5A 1.369(2) . ?
C4A N3A 1.376(2) . ?
C4A H4A 0.9500 . ?
C5B N1B 1.378(2) . ?
C5B C6B 1.466(3) . ?
C5A N1A 1.378(2) . ?
C5A C6A 1.462(2) . ?
C6B C7B 1.394(3) . ?
C6B C11B 1.395(3) . ?
C6A C11A 1.393(2) . ?
C6A C7A 1.396(2) . ?
C7B C8B 1.387(3) . ?
C7B H7B 0.9500 . ?
C7A C8A 1.391(2) . ?
C7A H7A 0.9500 . ?
C8B C9B 1.381(3) . ?
C8B H8B 0.9500 . ?
C8A C9A 1.380(3) . ?
C8A H8A 0.9500 . ?
C9B C10B 1.389(3) . ?
C9B H9B 0.9500 . ?
C9A C10A 1.390(3) . ?
C9A H9A 0.9500 . ?
C10B C11B 1.386(3) . ?
C10B H10B 0.9500 . ?
C10A C11A 1.386(3) . ?
C10A H10A 0.9500 . ?
C11B H11B 0.9500 . ?
C11A H11A 0.9500 . ?
N1A H1A 0.847(16) . ?
N1B H1B 0.853(16) . ?
B F4 1.372(2) . ?
B F2 1.385(2) . ?
B F1 1.395(2) . ?
B F3 1.401(2) . ?
O1 C12A 1.447(4) . ?
O1 C12B 1.488(4) . ?
O1 H1 0.799(17) . ?
C12A C13 1.473(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B C13 1.510(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13 C14A 1.497(5) . ?
C13 C14B 1.516(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14A C15A 1.511(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14B C15B 1.511(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15A C16A 1.506(6) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15B C16B 1.510(6) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?

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 180.00(6) 2_657 . ?
N3B Cu N3A 89.27(6) 2_657 2_657 ?
N3B Cu N3A 90.73(6) . 2_657 ?
N3B Cu N3A 90.73(6) 2_657 . ?
N3B Cu N3A 89.27(6) . . ?
N3A Cu N3A 180.00(7) 2_657 . ?
N3B C2B N1B 110.52(15) . . ?
N3B C2B H2B 124.7 . . ?
N1B C2B H2B 124.7 . . ?
N3A C2A N1A 110.51(15) . . ?
N3A C2A H2A 124.7 . . ?
N1A C2A H2A 124.7 . . ?
C5B C4B N3B 109.39(15) . . ?
C5B C4B H4B 125.3 . . ?
N3B C4B H4B 125.3 . . ?
C5A C4A N3A 109.59(14) . . ?
C5A C4A H4A 125.2 . . ?
N3A C4A H4A 125.2 . . ?
C4B C5B N1B 105.28(15) . . ?
C4B C5B C6B 130.69(16) . . ?
N1B C5B C6B 124.01(16) . . ?
C4A C5A N1A 105.01(14) . . ?
C4A C5A C6A 131.45(15) . . ?
N1A C5A C6A 123.54(14) . . ?
C7B C6B C11B 118.72(17) . . ?
C7B C6B C5B 121.47(17) . . ?
C11B C6B C5B 119.80(16) . . ?
C11A C6A C7A 118.92(16) . . ?
C11A C6A C5A 119.51(15) . . ?
C7A C6A C5A 121.57(15) . . ?
C8B C7B C6B 120.50(19) . . ?
C8B C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
C8A C7A C6A 120.25(16) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C9B C8B C7B 120.33(19) . . ?
C9B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
C9A C8A C7A 120.50(17) . . ?
C9A C8A H8A 119.8 . . ?
C7A C8A H8A 119.8 . . ?
C8B C9B C10B 119.76(19) . . ?
C8B C9B H9B 120.1 . . ?
C10B C9B H9B 120.1 . . ?
C8A C9A C10A 119.51(17) . . ?
C8A C9A H9A 120.2 . . ?
C10A C9A H9A 120.2 . . ?
C11B C10B C9B 120.1(2) . . ?
C11B C10B H10B 119.9 . . ?
C9B C10B H10B 119.9 . . ?
C11A C10A C9A 120.35(19) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C10B C11B C6B 120.57(18) . . ?
C10B C11B H11B 119.7 . . ?
C6B C11B H11B 119.7 . . ?
C10A C11A C6A 120.47(17) . . ?
C10A C11A H11A 119.8 . . ?
C6A C11A H11A 119.8 . . ?
C2A N1A C5A 108.62(13) . . ?
C2A N1A H1A 125.5(16) . . ?
C5A N1A H1A 125.8(16) . . ?
C2B N1B C5B 108.32(14) . . ?
C2B N1B H1B 124.8(16) . . ?
C5B N1B H1B 126.9(16) . . ?
C2A N3A C4A 106.27(13) . . ?
C2A N3A Cu 124.65(12) . . ?
C4A N3A Cu 129.06(11) . . ?
C2B N3B C4B 106.49(14) . . ?
C2B N3B Cu 128.65(12) . . ?
C4B N3B Cu 124.81(11) . . ?
F4 B F2 110.86(16) . . ?
F4 B F1 109.68(16) . . ?
F2 B F1 108.65(16) . . ?
F4 B F3 110.12(16) . . ?
F2 B F3 109.32(16) . . ?
F1 B F3 108.16(14) . . ?
C12A O1 H1 98(2) . . ?
C12B O1 H1 127(2) . . ?
O1 C12A C13 113.1(3) . . ?
O1 C12A H12A 109.0 . . ?
C13 C12A H12A 109.0 . . ?
O1 C12A H12B 109.0 . . ?
C13 C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
O1 C12B C13 108.8(3) . . ?
O1 C12B H12C 109.9 . . ?
C13 C12B H12C 109.9 . . ?
O1 C12B H12D 109.9 . . ?
C13 C12B H12D 109.9 . . ?
H12C C12B H12D 108.3 . . ?
C12A C13 C14A 118.2(3) . . ?
C12B C13 C14B 112.7(3) . . ?
C12A C13 H13A 107.8 . . ?
C14A C13 H13A 107.8 . . ?
C12A C13 H13B 107.8 . . ?
C14A C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C12B C13 H13C 109.1 . . ?
C14B C13 H13C 109.1 . . ?
C12B C13 H13D 109.1 . . ?
C14B C13 H13D 109.1 . . ?
H13C C13 H13D 107.8 . . ?
C13 C14A C15A 114.3(4) . . ?
C13 C14A H14A 108.7 . . ?
C15A C14A H14A 108.7 . . ?
C13 C14A H14B 108.7 . . ?
C15A C14A H14B 108.7 . . ?
H14A C14A H14B 107.6 . . ?
C15B C14B C13 115.0(4) . . ?
C15B C14B H14C 108.5 . . ?
C13 C14B H14C 108.5 . . ?
C15B C14B H14D 108.5 . . ?
C13 C14B H14D 108.5 . . ?
H14C C14B H14D 107.5 . . ?
C16A C15A C14A 113.6(6) . . ?
C16A C15A H15A 108.8 . . ?
C14A C15A H15A 108.8 . . ?
C16A C15A H15B 108.8 . . ?
C14A C15A H15B 108.8 . . ?
H15A C15A H15B 107.7 . . ?
C16B C15B C14B 114.5(5) . . ?
C16B C15B H15C 108.6 . . ?
C14B C15B H15C 108.6 . . ?
C16B C15B H15D 108.6 . . ?
C14B C15B H15D 108.6 . . ?
H15C C15B H15D 107.6 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

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 0.847(16) 2.012(17) 2.8175(18) 159(2) 1_565 yes
N1B H1B O1 0.853(16) 1.925(17) 2.755(2) 164(2) 1_655 yes
O1 H1 F3 0.799(17) 2.013(18) 2.806(2) 171(3) . yes

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.055


# start Validation Reply Form
_vrf_PLAT398_9                   
;
RESPONSE: This alert refers to angle C12A-O1-C12B of the disordered 
1-pentanol solvent molecule modelled in two orientations A and B; 
hydroxyl atom O1 is common to both orientations and, therefore, this 
angle is practically of no significance. 
;
_vrf_PLAT911_9                   
;
RESPONSE: Some of those discordant reflections with a high error/esd 
value have been excluded from the least-squares refinement.
;
_vrf_PLAT154_9                   
;
RESPONSE: Provided data is correct. Unrounded su's show slight differences.
;
_vrf_PLAT176_9                   
;
RESPONSE: The use of restraints, such as SADI, DELU, SIMU, refers to the 
disordered 1-pentanol solvent and is documented in the experimental section 
of the associated publication.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        '1-pentanol/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2342310'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 2(C3 H8 O)'
_chemical_formula_sum            'C42 H48 B2 Cu F8 N8 O2'
_chemical_formula_weight         934.04

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1101(3)
_cell_length_b                   9.9335(4)
_cell_length_c                   13.3316(6)
_cell_angle_alpha                104.812(4)
_cell_angle_beta                 94.552(3)
_cell_angle_gamma                104.842(4)
_cell_volume                     1113.81(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3648
_cell_measurement_theta_min      4.6290
_cell_measurement_theta_max      28.9180

_exptl_crystal_description       prism
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             483
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.569
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            9553
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.017
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4810
_reflns_number_gt                4060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+0.8195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4810
_refine_ls_number_parameters     296
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.000000 0.000000 1.000000 0.01455(11) Uani 1 2 d S . P . .
C2B C 1.2850(2) 0.0573(2) 1.15488(17) 0.0187(5) Uani 1 1 d . . . . .
H2B H 1.336055 0.009007 1.104119 0.022 Uiso 1 1 calc R U . . .
C2A C 0.8963(2) -0.2649(2) 1.06766(17) 0.0185(5) Uani 1 1 d . . . . .
H2A H 0.990491 -0.286777 1.057119 0.022 Uiso 1 1 calc R U . . .
C4B C 1.1148(2) 0.1445(2) 1.22997(17) 0.0185(5) Uani 1 1 d . . . . .
H4B H 1.021145 0.167384 1.240786 0.022 Uiso 1 1 calc R U . . .
C4A C 0.7160(2) -0.1593(2) 1.07548(17) 0.0174(4) Uani 1 1 d . . . . .
H4A H 0.660962 -0.091108 1.071304 0.021 Uiso 1 1 calc R U . . .
C5B C 1.2408(2) 0.1843(2) 1.30506(17) 0.0179(5) Uani 1 1 d . . . . .
C5A C 0.6618(2) -0.2828(2) 1.10489(16) 0.0166(4) Uani 1 1 d . . . . .
C6B C 1.2713(3) 0.2764(2) 1.41414(17) 0.0202(5) Uani 1 1 d . . . . .
C6A C 0.5133(2) -0.3456(2) 1.13369(16) 0.0174(4) Uani 1 1 d . . . . .
C7B C 1.3975(3) 0.2854(3) 1.48365(18) 0.0242(5) Uani 1 1 d . . . . .
H7B H 1.466037 0.230139 1.461245 0.029 Uiso 1 1 calc R U . . .
C7A C 0.4653(3) -0.4911(2) 1.13300(17) 0.0199(5) Uani 1 1 d . . . . .
H7A H 0.529933 -0.551743 1.113549 0.024 Uiso 1 1 calc R U . . .
C8B C 1.4238(3) 0.3753(3) 1.58611(19) 0.0299(6) Uani 1 1 d . . . . .
H8B H 1.510438 0.381017 1.633374 0.036 Uiso 1 1 calc R U . . .
C8A C 0.3244(3) -0.5473(3) 1.16046(18) 0.0260(5) Uani 1 1 d . . . . .
H8A H 0.293356 -0.646227 1.160245 0.031 Uiso 1 1 calc R U . . .
C9B C 1.3254(3) 0.4559(3) 1.6195(2) 0.0330(6) Uani 1 1 d . . . . .
H9B H 1.343652 0.516833 1.689662 0.040 Uiso 1 1 calc R U . . .
C9A C 0.2278(3) -0.4616(3) 1.18827(19) 0.0292(6) Uani 1 1 d . . . . .
H9A H 0.130684 -0.501312 1.206581 0.035 Uiso 1 1 calc R U . . .
C10B C 1.1997(3) 0.4479(3) 1.5505(2) 0.0359(6) Uani 1 1 d . . . . .
H10B H 1.131559 0.503432 1.573295 0.043 Uiso 1 1 calc R U . . .
C10A C 0.2744(3) -0.3165(3) 1.18914(19) 0.0286(6) Uani 1 1 d . . . . .
H10A H 0.209006 -0.256519 1.208245 0.034 Uiso 1 1 calc R U . . .
C11B C 1.1727(3) 0.3592(3) 1.44829(19) 0.0287(6) Uani 1 1 d . . . . .
H11B H 1.086615 0.354838 1.401157 0.034 Uiso 1 1 calc R U . . .
C11A C 0.4159(3) -0.2594(3) 1.16217(18) 0.0234(5) Uani 1 1 d . . . . .
H11A H 0.447079 -0.160152 1.163108 0.028 Uiso 1 1 calc R U . . .
N1B N 1.3469(2) 0.1258(2) 1.25542(15) 0.0197(4) Uani 1 1 d D . . . .
H1B H 1.438(2) 0.129(3) 1.281(2) 0.030 Uiso 1 1 d D U . . .
N1A N 0.7796(2) -0.3470(2) 1.09951(15) 0.0184(4) Uani 1 1 d D . . . .
H1A H 0.777(3) -0.430(2) 1.108(2) 0.028 Uiso 1 1 d D U . . .
N3B N 1.1436(2) 0.06588(19) 1.13561(14) 0.0157(4) Uani 1 1 d . . . . .
N3A N 0.8628(2) -0.14885(19) 1.05281(14) 0.0161(4) Uani 1 1 d . . . . .
B B 0.7693(3) 0.2510(3) 1.1260(2) 0.0218(6) Uani 1 1 d . . . . .
F1 F 0.85011(16) 0.16883(15) 1.06500(10) 0.0270(3) Uani 1 1 d . . . . .
F2 F 0.8021(2) 0.38532(17) 1.10819(14) 0.0482(5) Uani 1 1 d . . . . .
F3 F 0.81905(17) 0.26932(18) 1.23166(11) 0.0351(4) Uani 1 1 d . . . . .
F4 F 0.61523(17) 0.1810(2) 1.10038(14) 0.0476(5) Uani 1 1 d . . . . .
C12 C 0.6768(3) -0.0018(3) 0.3718(2) 0.0324(6) Uani 1 1 d . . . . .
H12A H 0.691936 -0.070936 0.308169 0.039 Uiso 1 1 calc R U . . .
H12B H 0.592090 -0.055101 0.401591 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8216(3) 0.0509(3) 0.4509(2) 0.0354(6) Uani 1 1 d . . . . .
H13A H 0.848040 -0.034235 0.464367 0.042 Uiso 1 1 calc R U . . .
H13B H 0.906789 0.102713 0.420688 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8080(4) 0.1504(5) 0.5533(2) 0.0608(10) Uani 1 1 d . U . . .
H14A H 0.904711 0.179551 0.601667 0.091 Uiso 1 1 calc R U . . .
H14B H 0.724311 0.099634 0.583940 0.091 Uiso 1 1 calc R U . . .
H14C H 0.786006 0.236912 0.540986 0.091 Uiso 1 1 calc R U . . .
O1 O 0.6326(2) 0.1125(2) 0.34221(15) 0.0343(5) Uani 1 1 d . . . . .
H1 H 0.695(4) 0.157(4) 0.311(3) 0.051 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9921(18) 2_757 ?
Cu N3A 1.9921(18) . ?
Cu N3B 1.9972(17) . ?
Cu N3B 1.9972(17) 2_757 ?
C2B N3B 1.322(3) . ?
C2B N1B 1.340(3) . ?
C2B H2B 0.9500 . ?
C2A N3A 1.322(3) . ?
C2A N1A 1.335(3) . ?
C2A H2A 0.9500 . ?
C4B C5B 1.363(3) . ?
C4B N3B 1.384(3) . ?
C4B H4B 0.9500 . ?
C4A C5A 1.367(3) . ?
C4A N3A 1.378(3) . ?
C4A H4A 0.9500 . ?
C5B N1B 1.379(3) . ?
C5B C6B 1.468(3) . ?
C5A N1A 1.379(3) . ?
C5A C6A 1.463(3) . ?
C6B C7B 1.387(3) . ?
C6B C11B 1.394(3) . ?
C6A C11A 1.393(3) . ?
C6A C7A 1.397(3) . ?
C7B C8B 1.391(3) . ?
C7B H7B 0.9500 . ?
C7A C8A 1.380(3) . ?
C7A H7A 0.9500 . ?
C8B C9B 1.376(4) . ?
C8B H8B 0.9500 . ?
C8A C9A 1.382(4) . ?
C8A H8A 0.9500 . ?
C9B C10B 1.383(4) . ?
C9B H9B 0.9500 . ?
C9A C10A 1.391(4) . ?
C9A H9A 0.9500 . ?
C10B C11B 1.383(4) . ?
C10B H10B 0.9500 . ?
C10A C11A 1.385(3) . ?
C10A H10A 0.9500 . ?
C11B H11B 0.9500 . ?
C11A H11A 0.9500 . ?
N1B H1B 0.858(17) . ?
N1A H1A 0.850(17) . ?
B F4 1.368(3) . ?
B F2 1.377(3) . ?
B F1 1.390(3) . ?
B F3 1.396(3) . ?
C12 O1 1.430(3) . ?
C12 C13 1.506(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.502(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O1 H1 0.83(3) . ?

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 180.00(8) 2_757 . ?
N3A Cu N3B 90.69(7) 2_757 . ?
N3A Cu N3B 89.31(7) . . ?
N3A Cu N3B 89.31(7) 2_757 2_757 ?
N3A Cu N3B 90.69(7) . 2_757 ?
N3B Cu N3B 180.0 . 2_757 ?
N3B C2B N1B 111.04(19) . . ?
N3B C2B H2B 124.5 . . ?
N1B C2B H2B 124.5 . . ?
N3A C2A N1A 110.66(19) . . ?
N3A C2A H2A 124.7 . . ?
N1A C2A H2A 124.7 . . ?
C5B C4B N3B 109.94(19) . . ?
C5B C4B H4B 125.0 . . ?
N3B C4B H4B 125.0 . . ?
C5A C4A N3A 109.57(19) . . ?
C5A C4A H4A 125.2 . . ?
N3A C4A H4A 125.2 . . ?
C4B C5B N1B 105.07(19) . . ?
C4B C5B C6B 130.7(2) . . ?
N1B C5B C6B 124.15(19) . . ?
C4A C5A N1A 104.96(19) . . ?
C4A C5A C6A 131.3(2) . . ?
N1A C5A C6A 123.73(19) . . ?
C7B C6B C11B 119.1(2) . . ?
C7B C6B C5B 121.7(2) . . ?
C11B C6B C5B 119.2(2) . . ?
C11A C6A C7A 118.6(2) . . ?
C11A C6A C5A 119.8(2) . . ?
C7A C6A C5A 121.6(2) . . ?
C6B C7B C8B 120.1(2) . . ?
C6B C7B H7B 119.9 . . ?
C8B C7B H7B 119.9 . . ?
C8A C7A C6A 120.3(2) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C9B C8B C7B 120.5(2) . . ?
C9B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
C7A C8A C9A 121.0(2) . . ?
C7A C8A H8A 119.5 . . ?
C9A C8A H8A 119.5 . . ?
C8B C9B C10B 119.7(2) . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B H9B 120.2 . . ?
C8A C9A C10A 119.2(2) . . ?
C8A C9A H9A 120.4 . . ?
C10A C9A H9A 120.4 . . ?
C9B C10B C11B 120.3(2) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B H10B 119.8 . . ?
C11A C10A C9A 120.0(2) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10B C11B C6B 120.3(2) . . ?
C10B C11B H11B 119.8 . . ?
C6B C11B H11B 119.8 . . ?
C10A C11A C6A 120.9(2) . . ?
C10A C11A H11A 119.6 . . ?
C6A C11A H11A 119.6 . . ?
C2B N1B C5B 108.34(18) . . ?
C2B N1B H1B 122.7(18) . . ?
C5B N1B H1B 129.0(18) . . ?
C2A N1A C5A 108.65(18) . . ?
C2A N1A H1A 124.1(18) . . ?
C5A N1A H1A 126.9(18) . . ?
C2B N3B C4B 105.59(18) . . ?
C2B N3B Cu 129.83(15) . . ?
C4B N3B Cu 124.36(14) . . ?
C2A N3A C4A 106.16(18) . . ?
C2A N3A Cu 124.56(15) . . ?
C4A N3A Cu 129.19(14) . . ?
F4 B F2 111.1(2) . . ?
F4 B F1 109.6(2) . . ?
F2 B F1 108.4(2) . . ?
F4 B F3 110.3(2) . . ?
F2 B F3 108.8(2) . . ?
F1 B F3 108.68(18) . . ?
O1 C12 C13 113.6(2) . . ?
O1 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
O1 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 113.2(2) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 O1 H1 114(2) . . ?

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
C4B H4B F3 0.95 2.33 3.241(3) 161.4 . yes
N1B H1B O1 0.858(17) 1.958(17) 2.812(2) 173(3) 1_656 yes
N1A H1A F2 0.850(17) 1.912(18) 2.749(2) 168(3) 1_545 yes
O1 H1 F3 0.83(3) 1.95(3) 2.775(2) 173(3) 1_554 yes

_refine_diff_density_max         0.577
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1-pronanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 2342318'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 2(C4 H8 O)'
_chemical_formula_sum            'C44 H48 B2 Cu F8 N8 O2'
_chemical_formula_weight         958.06

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4113(9)
_cell_length_b                   10.2218(12)
_cell_length_c                   12.8120(12)
_cell_angle_alpha                87.054(9)
_cell_angle_beta                 75.179(9)
_cell_angle_gamma                70.705(10)
_cell_volume                     1123.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2248
_cell_measurement_theta_min      5.0470
_cell_measurement_theta_max      26.4410

_exptl_crystal_description       rod
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             495
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8656
_exptl_absorpt_correction_T_max  1.0000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            9610
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.788
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4635
_reflns_number_gt                3673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+0.3815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4635
_refine_ls_number_parameters     346
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 0.000000 0.000000 0.02146(17) Uani 1 2 d S . P . .
N1A N -0.3914(3) 0.2712(3) -0.0744(2) 0.0245(6) Uani 1 1 d D . . . .
H1A H -0.484(2) 0.287(4) -0.079(3) 0.037 Uiso 1 1 d D U . . .
C2A C -0.3062(3) 0.1530(3) -0.0392(2) 0.0241(6) Uani 1 1 d . . . . .
H2A H -0.341747 0.077191 -0.015073 0.029 Uiso 1 1 calc R U . . .
N3A N -0.1660(3) 0.1563(3) -0.04255(18) 0.0216(5) Uani 1 1 d . . . . .
C4A C -0.1628(3) 0.2838(3) -0.0810(2) 0.0232(6) Uani 1 1 d . . . . .
H4A H -0.076338 0.315829 -0.091484 0.028 Uiso 1 1 calc R U . . .
C5A C -0.3023(3) 0.3576(3) -0.1018(2) 0.0232(6) Uani 1 1 d . . . . .
C6A C -0.3592(3) 0.4962(3) -0.1433(2) 0.0252(6) Uani 1 1 d . . . . .
C7A C -0.4958(3) 0.5394(3) -0.1780(3) 0.0310(7) Uani 1 1 d . . . . .
H7A H -0.552288 0.477231 -0.176443 0.037 Uiso 1 1 calc R U . . .
C8A C -0.5499(4) 0.6713(4) -0.2145(3) 0.0354(8) Uani 1 1 d . . . . .
H8A H -0.643634 0.699621 -0.237282 0.042 Uiso 1 1 calc R U . . .
C9A C -0.4689(4) 0.7622(4) -0.2181(3) 0.0359(8) Uani 1 1 d . . . . .
H9A H -0.506343 0.852959 -0.243529 0.043 Uiso 1 1 calc R U . . .
C10A C -0.3336(4) 0.7212(4) -0.1848(3) 0.0454(10) Uani 1 1 d . . . . .
H10A H -0.277402 0.783729 -0.187274 0.055 Uiso 1 1 calc R U . . .
C11A C -0.2790(4) 0.5891(4) -0.1476(3) 0.0389(8) Uani 1 1 d . . . . .
H11A H -0.185281 0.561732 -0.124666 0.047 Uiso 1 1 calc R U . . .
N1B N 0.0682(3) -0.2375(3) -0.2712(2) 0.0344(7) Uani 1 1 d D . . . .
H1B H 0.076(4) -0.315(3) -0.297(3) 0.052 Uiso 1 1 d D U . . .
C2B C 0.0273(4) -0.2111(4) -0.1640(3) 0.0313(7) Uani 1 1 d . . . . .
H2B H -0.008480 -0.269462 -0.111135 0.038 Uiso 1 1 calc R U . . .
N3B N 0.0436(3) -0.0939(3) -0.14237(19) 0.0237(5) Uani 1 1 d . . . . .
C4B C 0.0994(3) -0.0439(3) -0.2400(2) 0.0248(6) Uani 1 1 d . . . . .
H4B H 0.122645 0.040261 -0.249527 0.030 Uiso 1 1 calc R U . . .
C5B C 0.1166(3) -0.1327(4) -0.3208(2) 0.0294(7) Uani 1 1 d . . . . .
C6B C 0.1760(4) -0.1268(4) -0.4391(3) 0.0365(8) Uani 1 1 d . . . . .
C7B C 0.1328(5) -0.1919(5) -0.5112(3) 0.0576(12) Uani 1 1 d . . . . .
H7B H 0.064517 -0.243821 -0.485457 0.069 Uiso 1 1 calc R U . . .
C8B C 0.1892(5) -0.1815(7) -0.6222(4) 0.0766(17) Uani 1 1 d . . . . .
H8B H 0.157887 -0.225606 -0.671514 0.092 Uiso 1 1 calc R U . . .
C9B C 0.2867(6) -0.1104(6) -0.6596(3) 0.0738(17) Uani 1 1 d . . . . .
H9B H 0.326144 -0.106107 -0.735266 0.089 Uiso 1 1 calc R U . . .
C10B C 0.3303(6) -0.0433(6) -0.5891(3) 0.0731(15) Uani 1 1 d . . . . .
H10B H 0.397201 0.009602 -0.615941 0.088 Uiso 1 1 calc R U . . .
C11B C 0.2756(5) -0.0535(5) -0.4783(3) 0.0541(11) Uani 1 1 d . . . . .
H11B H 0.307658 -0.009253 -0.429500 0.065 Uiso 1 1 calc R U . . .
B B 0.3070(4) 0.1701(4) -0.1306(3) 0.0304(8) Uani 1 1 d . . . . .
F1 F 0.17624(19) 0.1436(2) -0.06495(15) 0.0346(5) Uani 1 1 d . . . . .
F2 F 0.2995(2) 0.3046(2) -0.10988(17) 0.0420(5) Uani 1 1 d . . . . .
F3 F 0.3101(3) 0.1527(3) -0.23703(16) 0.0541(6) Uani 1 1 d . . . . .
F4 F 0.4402(2) 0.0795(2) -0.10739(19) 0.0468(6) Uani 1 1 d . . . . .
OA O 0.1487(7) 0.4909(6) 0.6536(4) 0.0489(14) Uani 0.6 1 d D U P A 1
C12A C 0.0850(12) 0.4100(12) 0.6021(8) 0.057(3) Uani 0.6 1 d D U P A 1
H12A H -0.011858 0.470077 0.584434 0.068 Uiso 0.6 1 calc R U P A 1
H12B H 0.060433 0.337558 0.650573 0.068 Uiso 0.6 1 calc R U P A 1
C13A C 0.2062(12) 0.3444(13) 0.5003(9) 0.098(4) Uani 0.6 1 d D U P A 1
H13A H 0.224662 0.243490 0.496374 0.118 Uiso 0.6 1 calc R U P A 1
H13B H 0.172644 0.386666 0.435641 0.118 Uiso 0.6 1 calc R U P A 1
C14A C 0.3484(10) 0.3715(13) 0.5073(8) 0.080(3) Uani 0.6 1 d D U P A 1
H14A H 0.379604 0.428168 0.446412 0.096 Uiso 0.6 1 calc R U P A 1
H14B H 0.434612 0.282717 0.502938 0.096 Uiso 0.6 1 calc R U P A 1
C15A C 0.3166(7) 0.4468(8) 0.6121(6) 0.0494(16) Uani 0.6 1 d D U P A 1
H15A H 0.368683 0.384696 0.662821 0.059 Uiso 0.6 1 calc R U P A 1
H15B H 0.353575 0.527761 0.600681 0.059 Uiso 0.6 1 calc R U P A 1
OB O 0.1411(10) 0.5300(9) 0.6010(7) 0.051(2) Uani 0.4 1 d D U P B 2
C12B C 0.1128(19) 0.4016(16) 0.6322(14) 0.063(4) Uani 0.4 1 d D U P B 2
H12C H 0.007241 0.406711 0.628741 0.076 Uiso 0.4 1 calc R U P B 2
H12D H 0.123793 0.378856 0.706397 0.076 Uiso 0.4 1 calc R U P B 2
C13B C 0.2368(19) 0.2949(15) 0.5501(13) 0.088(4) Uani 0.4 1 d D U P B 2
H13C H 0.253592 0.199415 0.576226 0.105 Uiso 0.4 1 calc R U P B 2
H13D H 0.210607 0.300490 0.479570 0.105 Uiso 0.4 1 calc R U P B 2
C14B C 0.3742(15) 0.3401(14) 0.5438(12) 0.081(4) Uani 0.4 1 d D U P B 2
H14C H 0.459186 0.299521 0.478806 0.097 Uiso 0.4 1 calc R U P B 2
H14D H 0.414091 0.316009 0.609060 0.097 Uiso 0.4 1 calc R U P B 2
C15B C 0.3017(12) 0.4959(12) 0.5367(12) 0.071(3) Uani 0.4 1 d D U P B 2
H15C H 0.357768 0.545738 0.566173 0.085 Uiso 0.4 1 calc R U P B 2
H15D H 0.304992 0.521589 0.460750 0.085 Uiso 0.4 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.988(2) . ?
Cu N3B 1.988(2) 2 ?
Cu N3A 1.997(2) . ?
Cu N3A 1.997(2) 2 ?
N1A C2A 1.340(4) . ?
N1A C5A 1.383(4) . ?
N1A H1A 0.848(18) . ?
C2A N3A 1.320(4) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.376(4) . ?
C4A C5A 1.367(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.464(4) . ?
C6A C11A 1.387(5) . ?
C6A C7A 1.394(4) . ?
C7A C8A 1.378(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.376(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.373(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.384(5) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
N1B C2B 1.344(4) . ?
N1B C5B 1.366(4) . ?
N1B H1B 0.852(19) . ?
C2B N3B 1.309(4) . ?
C2B H2B 0.9500 . ?
N3B C4B 1.370(4) . ?
C4B C5B 1.355(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.480(4) . ?
C6B C11B 1.371(6) . ?
C6B C7B 1.376(5) . ?
C7B C8B 1.396(6) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.334(8) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.376(7) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.392(6) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
B F3 1.376(4) . ?
B F4 1.383(4) . ?
B F2 1.389(4) . ?
B F1 1.401(4) . ?
OA C12A 1.437(9) . ?
OA C15A 1.451(7) . ?
C12A C13A 1.508(10) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.478(7) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.494(9) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
OB C12B 1.441(13) . ?
OB C15B 1.459(11) . ?
C12B C13B 1.518(13) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.493(7) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.520(13) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?

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 ?
N3B Cu N3A 88.83(10) . . ?
N3B Cu N3A 91.17(10) 2 . ?
N3B Cu N3A 91.17(10) . 2 ?
N3B Cu N3A 88.83(10) 2 2 ?
N3A Cu N3A 180.0 . 2 ?
C2A N1A C5A 108.5(2) . . ?
C2A N1A H1A 124(3) . . ?
C5A N1A H1A 128(3) . . ?
N3A C2A N1A 110.8(3) . . ?
N3A C2A H2A 124.6 . . ?
N1A C2A H2A 124.6 . . ?
C2A N3A C4A 106.1(2) . . ?
C2A N3A Cu 124.0(2) . . ?
C4A N3A Cu 129.89(19) . . ?
C5A C4A N3A 110.0(2) . . ?
C5A C4A H4A 125.0 . . ?
N3A C4A H4A 125.0 . . ?
C4A C5A N1A 104.7(3) . . ?
C4A C5A C6A 132.1(3) . . ?
N1A C5A C6A 123.2(2) . . ?
C11A C6A C7A 118.1(3) . . ?
C11A C6A C5A 120.5(3) . . ?
C7A C6A C5A 121.3(3) . . ?
C8A C7A C6A 120.7(3) . . ?
C8A C7A H7A 119.7 . . ?
C6A C7A H7A 119.7 . . ?
C9A C8A C7A 120.4(3) . . ?
C9A C8A H8A 119.8 . . ?
C7A C8A H8A 119.8 . . ?
C10A C9A C8A 119.7(3) . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A H9A 120.2 . . ?
C9A C10A C11A 120.2(3) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A H10A 119.9 . . ?
C10A C11A C6A 120.8(3) . . ?
C10A C11A H11A 119.6 . . ?
C6A C11A H11A 119.6 . . ?
C2B N1B C5B 107.9(3) . . ?
C2B N1B H1B 121(3) . . ?
C5B N1B H1B 130(3) . . ?
N3B C2B N1B 110.7(3) . . ?
N3B C2B H2B 124.7 . . ?
N1B C2B H2B 124.7 . . ?
C2B N3B C4B 106.2(3) . . ?
C2B N3B Cu 129.3(2) . . ?
C4B N3B Cu 124.6(2) . . ?
C5B C4B N3B 109.7(3) . . ?
C5B C4B H4B 125.1 . . ?
N3B C4B H4B 125.1 . . ?
C4B C5B N1B 105.5(3) . . ?
C4B C5B C6B 130.3(3) . . ?
N1B C5B C6B 124.2(3) . . ?
C11B C6B C7B 118.8(4) . . ?
C11B C6B C5B 119.3(3) . . ?
C7B C6B C5B 121.9(4) . . ?
C6B C7B C8B 120.0(5) . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C9B C8B C7B 120.7(4) . . ?
C9B C8B H8B 119.6 . . ?
C7B C8B H8B 119.6 . . ?
C8B C9B C10B 120.3(4) . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B H9B 119.8 . . ?
C9B C10B C11B 119.5(5) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C6B C11B C10B 120.5(4) . . ?
C6B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
F3 B F4 110.3(3) . . ?
F3 B F2 110.3(3) . . ?
F4 B F2 108.3(3) . . ?
F3 B F1 108.7(2) . . ?
F4 B F1 109.5(3) . . ?
F2 B F1 109.8(3) . . ?
C12A OA C15A 110.0(6) . . ?
OA C12A C13A 107.1(7) . . ?
OA C12A H12A 110.3 . . ?
C13A C12A H12A 110.3 . . ?
OA C12A H12B 110.3 . . ?
C13A C12A H12B 110.3 . . ?
H12A C12A H12B 108.5 . . ?
C14A C13A C12A 105.4(7) . . ?
C14A C13A H13A 110.7 . . ?
C12A C13A H13A 110.7 . . ?
C14A C13A H13B 110.7 . . ?
C12A C13A H13B 110.7 . . ?
H13A C13A H13B 108.8 . . ?
C13A C14A C15A 109.0(6) . . ?
C13A C14A H14A 109.9 . . ?
C15A C14A H14A 109.9 . . ?
C13A C14A H14B 109.9 . . ?
C15A C14A H14B 109.9 . . ?
H14A C14A H14B 108.3 . . ?
OA C15A C14A 104.9(5) . . ?
OA C15A H15A 110.8 . . ?
C14A C15A H15A 110.8 . . ?
OA C15A H15B 110.8 . . ?
C14A C15A H15B 110.8 . . ?
H15A C15A H15B 108.8 . . ?
C12B OB C15B 107.7(9) . . ?
OB C12B C13B 104.1(10) . . ?
OB C12B H12C 110.9 . . ?
C13B C12B H12C 110.9 . . ?
OB C12B H12D 110.9 . . ?
C13B C12B H12D 110.9 . . ?
H12C C12B H12D 109.0 . . ?
C14B C13B C12B 100.4(10) . . ?
C14B C13B H13C 111.7 . . ?
C12B C13B H13C 111.7 . . ?
C14B C13B H13D 111.7 . . ?
C12B C13B H13D 111.7 . . ?
H13C C13B H13D 109.5 . . ?
C13B C14B C15B 100.5(9) . . ?
C13B C14B H14C 111.7 . . ?
C15B C14B H14C 111.7 . . ?
C13B C14B H14D 111.7 . . ?
C15B C14B H14D 111.7 . . ?
H14C C14B H14D 109.4 . . ?
OB C15B C14B 105.6(9) . . ?
OB C15B H15C 110.6 . . ?
C14B C15B H15C 110.6 . . ?
OB C15B H15D 110.6 . . ?
C14B C15B H15D 110.6 . . ?
H15C C15B H15D 108.8 . . ?

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 0.848(18) 2.124(19) 2.965(3) 171(3) 1_455 yes
N1A H1A F4 0.848(18) 2.52(3) 3.002(3) 117(3) 1_455 yes
N1B H1B OA^a 0.852(19) 1.95(2) 2.778(7) 164(4) 1_544 yes
N1B H1B OB^b 0.852(19) 1.93(2) 2.747(8) 159(4) 1_544 yes

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.080


# start Validation Reply Form
_vrf_PLAT002_12                  
;
RESPONSE: The tetrahydrofuran solvent molecule is positionally disordered 
and has been modeled over two orientations with a domain ratio of 60:40 
using appropriate geometrical and displacement parameter restraints.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 2342317'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 1.2(C3 H6 O)'
_chemical_formula_sum            'C39.60 H39.20 B2 Cu F8 N8 O1.20'
_chemical_formula_weight         883.55

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.950(3)
_cell_length_b                   9.655(3)
_cell_length_c                   13.284(4)
_cell_angle_alpha                73.31(3)
_cell_angle_beta                 87.75(2)
_cell_angle_gamma                72.57(3)
_cell_volume                     1047.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    931
_cell_measurement_theta_min      3.8640
_cell_measurement_theta_max      21.4780

_exptl_crystal_description       prism
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             453
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.600
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_T_max  1.0000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            7907
_diffrn_reflns_av_unetI/netI     0.1151
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.206
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3654
_reflns_number_gt                2197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1450P)²+0.3902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3654
_refine_ls_number_parameters     423
_refine_ls_number_restraints     548
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2647
_refine_ls_wR_factor_gt          0.2167
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 0.500000 0.500000 0.0387(4) Uani 1 2 d S . P . .
N1A N 0.2614(6) 0.1150(6) 0.4260(4) 0.0421(13) Uani 1 1 d D . . . .
H1A H 0.277(9) 0.027(4) 0.419(6) 0.063 Uiso 1 1 d D U . . .
C2A C 0.1375(7) 0.2010(7) 0.4631(5) 0.0397(15) Uani 1 1 d D . . . .
H2A H 0.048882 0.170680 0.490653 0.048 Uiso 1 1 calc R U . . .
N3A N 0.1566(6) 0.3330(5) 0.4558(4) 0.0358(12) Uani 1 1 d D . . . .
C4A C 0.2991(7) 0.3296(7) 0.4128(5) 0.0453(16) Uani 1 1 d D . . . .
H4A H 0.343884 0.410491 0.398276 0.054 Uiso 1 1 calc R U . . .
C5A C 0.3668(7) 0.1942(6) 0.3938(5) 0.0412(15) Uani 1 1 d D . . . .
C6A C 0.5162(8) 0.1369(6) 0.3492(5) 0.0472(17) Uani 1 1 d D . . . .
C7A C 0.5544(9) 0.0026(7) 0.3198(6) 0.060(2) Uani 1 1 d D . . . .
H7A H 0.480336 -0.051990 0.326879 0.072 Uiso 1 1 calc R U . . .
C8A C 0.6974(10) -0.0506(8) 0.2808(7) 0.076(3) Uani 1 1 d D . . . .
H8A H 0.722882 -0.142423 0.261995 0.092 Uiso 1 1 calc R U . . .
C9A C 0.8036(10) 0.0292(8) 0.2691(6) 0.072(2) Uani 1 1 d D . . . .
H9A H 0.901614 -0.006767 0.240451 0.086 Uiso 1 1 calc R U . . .
C10A C 0.7705(9) 0.1604(8) 0.2983(7) 0.069(2) Uani 1 1 d D . . . .
H10A H 0.845655 0.213751 0.291355 0.083 Uiso 1 1 calc R U . . .
C11A C 0.6268(9) 0.2132(8) 0.3376(6) 0.060(2) Uani 1 1 d D . . . .
H11A H 0.603212 0.304330 0.357250 0.072 Uiso 1 1 calc R U . . .
B B -0.2375(9) 0.2440(8) 0.6317(6) 0.0425(18) Uani 1 1 d . . . . .
F1 F -0.1284(5) 0.3193(4) 0.6091(4) 0.0747(14) Uani 1 1 d . U . . .
F2A F -0.2046(9) 0.1640(8) 0.5569(7) 0.066(2) Uani 0.6 1 d . U P A 1
F3A F -0.2298(9) 0.1464(10) 0.7283(6) 0.073(2) Uani 0.6 1 d . U P A 1
F4A F -0.3816(8) 0.3502(7) 0.6049(8) 0.065(2) Uani 0.6 1 d . U P A 1
F2B F -0.1746(17) 0.0926(11) 0.6538(11) 0.081(4) Uani 0.4 1 d . U P A 2
F3B F -0.2891(12) 0.2821(14) 0.7256(7) 0.058(3) Uani 0.4 1 d . U P A 2
F4B F -0.3647(15) 0.281(2) 0.5639(11) 0.100(5) Uani 0.4 1 d . U P A 2
N1B N 0.2994(15) 0.4175(19) 0.7553(9) 0.049(3) Uani 0.6 1 d D U P B 1
H1B H 0.396(4) 0.406(7) 0.768(5) 0.073 Uiso 0.6 1 d D U P C 1
C2B C 0.2668(14) 0.4520(13) 0.6511(9) 0.042(3) Uani 0.6 1 d D U P B 1
H2B H 0.338129 0.467511 0.597166 0.050 Uiso 0.6 1 calc R U P B 1
N3B N 0.1190(13) 0.460(3) 0.6369(8) 0.034(3) Uani 0.6 1 d D U P B 1
C4B C 0.0579(13) 0.4257(13) 0.7335(8) 0.039(3) Uani 0.6 1 d D U P B 1
H4B H -0.046087 0.421188 0.745896 0.047 Uiso 0.6 1 calc R U P B 1
C5B C 0.1694(15) 0.3986(12) 0.8091(8) 0.046(2) Uani 0.6 1 d D U P B 1
C6B C 0.1624(15) 0.3470(15) 0.9260(8) 0.058(3) Uani 0.6 1 d D U P B 1
C7B C 0.2505(17) 0.3869(17) 0.9914(9) 0.069(3) Uani 0.6 1 d D U P B 1
H7B H 0.315911 0.447495 0.960412 0.083 Uiso 0.6 1 calc R U P B 1
C8B C 0.2456(17) 0.3414(19) 1.0989(9) 0.070(3) Uani 0.6 1 d D U P B 1
H8B H 0.308556 0.366725 1.142477 0.083 Uiso 0.6 1 calc R U P B 1
C9B C 0.1464(19) 0.2578(18) 1.1412(10) 0.087(4) Uani 0.6 1 d D U P B 1
H9B H 0.141588 0.224776 1.215573 0.105 Uiso 0.6 1 calc R U P B 1
C10B C 0.054(2) 0.2205(19) 1.0802(9) 0.096(4) Uani 0.6 1 d D U P B 1
H10B H -0.011281 0.160378 1.111695 0.115 Uiso 0.6 1 calc R U P B 1
C11B C 0.0577(17) 0.2712(17) 0.9724(8) 0.083(4) Uani 0.6 1 d D U P B 1
H11B H -0.012929 0.253709 0.929376 0.100 Uiso 0.6 1 calc R U P B 1
O1 O 0.5895(12) 0.3783(11) 0.8559(8) 0.075(3) Uani 0.6 1 d D U P D 1
C12 C 0.6693(19) 0.2528(19) 0.9066(12) 0.076(4) Uani 0.6 1 d . U P D 1
C13 C 0.610(2) 0.1245(18) 0.9422(15) 0.097(5) Uani 0.6 1 d . U P D 1
H13A H 0.689294 0.033409 0.934568 0.146 Uiso 0.6 1 calc R U P D 1
H13B H 0.514736 0.143195 0.899800 0.146 Uiso 0.6 1 calc R U P D 1
H13C H 0.584961 0.109752 1.016278 0.146 Uiso 0.6 1 calc R U P D 1
C14 C 0.835(2) 0.231(2) 0.9409(17) 0.120(7) Uani 0.6 1 d . U P D 1
H14A H 0.857620 0.163583 1.013017 0.179 Uiso 0.6 1 calc R U P D 1
H14B H 0.847115 0.329509 0.938501 0.179 Uiso 0.6 1 calc R U P D 1
H14C H 0.907473 0.186126 0.893750 0.179 Uiso 0.6 1 calc R U P D 1
N1C N 0.3763(15) 0.3881(15) 0.7106(11) 0.040(3) Uani 0.4 1 d D U P B 2
H1C H 0.477(3) 0.36(2) 0.709(14) 0.059 Uiso 0.4 1 d D U P E 2
C2C C 0.3099(17) 0.4177(19) 0.6154(12) 0.037(3) Uani 0.4 1 d D U P B 2
H2C H 0.366708 0.410447 0.554203 0.044 Uiso 0.4 1 calc R U P B 2
N3C N 0.1553(18) 0.458(5) 0.6171(13) 0.034(4) Uani 0.4 1 d D U P B 2
C4C C 0.1229(18) 0.449(2) 0.7188(13) 0.040(3) Uani 0.4 1 d D U P B 2
H4C H 0.020433 0.468932 0.744588 0.048 Uiso 0.4 1 calc R U P B 2
C5C C 0.257(2) 0.409(4) 0.7788(14) 0.044(4) Uani 0.4 1 d D U P B 2
C6C C 0.288(2) 0.360(2) 0.8939(11) 0.080(5) Uani 0.4 1 d D U P B 2
C7C C 0.433(2) 0.258(3) 0.9392(15) 0.126(8) Uani 0.4 1 d D U P B 2
H7C H 0.512538 0.222509 0.895375 0.151 Uiso 0.4 1 calc R U P B 2
C8C C 0.459(3) 0.210(3) 1.0463(15) 0.148(10) Uani 0.4 1 d D U P B 2
H8C H 0.552916 0.133020 1.077847 0.177 Uiso 0.4 1 calc R U P B 2
C9C C 0.349(3) 0.275(3) 1.1072(14) 0.124(7) Uani 0.4 1 d D U P B 2
H9C H 0.376122 0.260165 1.178636 0.149 Uiso 0.4 1 calc R U P B 2
C10C C 0.200(3) 0.359(3) 1.0679(14) 0.091(6) Uani 0.4 1 d D U P B 2
H10C H 0.120815 0.393936 1.112172 0.109 Uiso 0.4 1 calc R U P B 2
C11C C 0.171(2) 0.391(3) 0.9615(13) 0.077(5) Uani 0.4 1 d D U P B 2
H11C H 0.065291 0.436750 0.933749 0.092 Uiso 0.4 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3C 1.997(16) . ?
Cu N3C 1.997(16) 2_566 ?
Cu N3A 2.008(5) . ?
Cu N3A 2.008(5) 2_566 ?
Cu N3B 2.024(11) . ?
Cu N3B 2.024(11) 2_566 ?
N1A C2A 1.343(8) . ?
N1A C5A 1.368(8) . ?
N1A H1A 0.85(2) . ?
C2A N3A 1.312(7) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.372(8) . ?
C4A C5A 1.357(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.459(9) . ?
C6A C11A 1.381(9) . ?
C6A C7A 1.402(8) . ?
C7A C8A 1.370(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.371(10) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.375(10) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.376(9) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
B F2B 1.347(12) . ?
B F3A 1.346(10) . ?
B F1 1.359(8) . ?
B F4A 1.370(10) . ?
B F4B 1.375(15) . ?
B F2A 1.398(10) . ?
B F3B 1.421(13) . ?
N1B C2B 1.350(13) . ?
N1B C5B 1.373(14) . ?
N1B H1B 0.86(2) . ?
C2B N3B 1.318(12) . ?
C2B H2B 0.9500 . ?
N3B C4B 1.366(12) . ?
C4B C5B 1.357(13) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.494(15) . ?
C6B C11B 1.378(12) . ?
C6B C7B 1.397(11) . ?
C7B C8B 1.371(12) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.373(13) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.365(12) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.376(11) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
O1 C12 1.217(17) . ?
C12 C13 1.44(2) . ?
C12 C14 1.50(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1C C2C 1.335(15) . ?
N1C C5C 1.378(16) . ?
N1C H1C 0.86(2) . ?
C2C N3C 1.322(15) . ?
C2C H2C 0.9500 . ?
N3C C4C 1.355(15) . ?
C4C C5C 1.357(16) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.48(2) . ?
C6C C11C 1.374(12) . ?
C6C C7C 1.404(12) . ?
C7C C8C 1.371(12) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.372(13) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.365(13) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.376(12) . ?
C10C H10C 0.9500 . ?
C11C H11C 0.9500 . ?

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
N3C Cu N3C 180.0 . 2_566 ?
N3C Cu N3A 86.5(9) . . ?
N3C Cu N3A 93.5(9) 2_566 . ?
N3A Cu N3A 180.0 . 2_566 ?
N3A Cu N3B 94.7(6) . . ?
N3A Cu N3B 85.3(6) 2_566 . ?
N3A Cu N3B 85.3(6) . 2_566 ?
N3A Cu N3B 94.7(6) 2_566 2_566 ?
N3B Cu N3B 180.0(3) . 2_566 ?
C2A N1A C5A 109.0(5) . . ?
C2A N1A H1A 129(5) . . ?
C5A N1A H1A 122(5) . . ?
N3A C2A N1A 110.1(5) . . ?
N3A C2A H2A 125.0 . . ?
N1A C2A H2A 125.0 . . ?
C2A N3A C4A 106.1(5) . . ?
C2A N3A Cu 124.3(4) . . ?
C4A N3A Cu 129.6(4) . . ?
C5A C4A N3A 110.3(5) . . ?
C5A C4A H4A 124.9 . . ?
N3A C4A H4A 124.9 . . ?
C4A C5A N1A 104.5(5) . . ?
C4A C5A C6A 130.8(5) . . ?
N1A C5A C6A 124.7(5) . . ?
C11A C6A C7A 118.0(6) . . ?
C11A C6A C5A 120.0(5) . . ?
C7A C6A C5A 122.0(6) . . ?
C8A C7A C6A 120.7(7) . . ?
C8A C7A H7A 119.7 . . ?
C6A C7A H7A 119.7 . . ?
C7A C8A C9A 119.7(7) . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A H8A 120.1 . . ?
C8A C9A C10A 121.0(7) . . ?
C8A C9A H9A 119.5 . . ?
C10A C9A H9A 119.5 . . ?
C9A C10A C11A 119.0(7) . . ?
C9A C10A H10A 120.5 . . ?
C11A C10A H10A 120.5 . . ?
C10A C11A C6A 121.5(6) . . ?
C10A C11A H11A 119.2 . . ?
C6A C11A H11A 119.2 . . ?
F2B B F1 112.9(8) . . ?
F3A B F1 118.3(7) . . ?
F3A B F4A 112.9(8) . . ?
F1 B F4A 107.2(6) . . ?
F2B B F4B 105.3(11) . . ?
F1 B F4B 121.2(10) . . ?
F3A B F2A 109.5(7) . . ?
F1 B F2A 99.7(6) . . ?
F4A B F2A 108.1(7) . . ?
F2B B F3B 109.5(10) . . ?
F1 B F3B 98.0(7) . . ?
F4B B F3B 109.4(9) . . ?
C2B N1B C5B 109.4(10) . . ?
C2B N1B H1B 111(4) . . ?
C5B N1B H1B 139(5) . . ?
N3B C2B N1B 108.3(10) . . ?
N3B C2B H2B 125.9 . . ?
N1B C2B H2B 125.9 . . ?
C2B N3B C4B 108.1(9) . . ?
C2B N3B Cu 128.0(9) . . ?
C4B N3B Cu 123.7(9) . . ?
C5B C4B N3B 109.1(10) . . ?
C5B C4B H4B 125.4 . . ?
N3B C4B H4B 125.4 . . ?
C4B C5B N1B 105.1(10) . . ?
C4B C5B C6B 129.1(11) . . ?
N1B C5B C6B 125.6(11) . . ?
C11B C6B C7B 117.7(9) . . ?
C11B C6B C5B 121.0(9) . . ?
C7B C6B C5B 121.0(10) . . ?
C8B C7B C6B 122.1(11) . . ?
C8B C7B H7B 118.9 . . ?
C6B C7B H7B 118.9 . . ?
C7B C8B C9B 117.6(10) . . ?
C7B C8B H8B 121.2 . . ?
C9B C8B H8B 121.2 . . ?
C10B C9B C8B 122.2(11) . . ?
C10B C9B H9B 118.9 . . ?
C8B C9B H9B 118.9 . . ?
C9B C10B C11B 119.2(11) . . ?
C9B C10B H10B 120.4 . . ?
C11B C10B H10B 120.4 . . ?
C10B C11B C6B 120.8(10) . . ?
C10B C11B H11B 119.6 . . ?
C6B C11B H11B 119.6 . . ?
O1 C12 C13 123.2(15) . . ?
O1 C12 C14 119.1(15) . . ?
C13 C12 C14 117.5(15) . . ?
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 . . ?
C2C N1C C5C 107.3(13) . . ?
C2C N1C H1C 111(10) . . ?
C5C N1C H1C 142(10) . . ?
N3C C2C N1C 111.4(13) . . ?
N3C C2C H2C 124.3 . . ?
N1C C2C H2C 124.3 . . ?
C2C N3C C4C 105.5(13) . . ?
C2C N3C Cu 128.1(13) . . ?
C4C N3C Cu 126.1(12) . . ?
N3C C4C C5C 110.6(14) . . ?
N3C C4C H4C 124.7 . . ?
C5C C4C H4C 124.7 . . ?
C4C C5C N1C 105.1(14) . . ?
C4C C5C C6C 131.7(17) . . ?
N1C C5C C6C 121.9(16) . . ?
C11C C6C C7C 116.8(11) . . ?
C11C C6C C5C 122.0(14) . . ?
C7C C6C C5C 120.3(15) . . ?
C8C C7C C6C 120.2(12) . . ?
C8C C7C H7C 119.9 . . ?
C6C C7C H7C 119.9 . . ?
C7C C8C C9C 118.7(13) . . ?
C7C C8C H8C 120.6 . . ?
C9C C8C H8C 120.6 . . ?
C10C C9C C8C 121.8(13) . . ?
C10C C9C H9C 119.1 . . ?
C8C C9C H9C 119.1 . . ?
C9C C10C C11C 117.2(12) . . ?
C9C C10C H10C 121.4 . . ?
C11C C10C H10C 121.4 . . ?
C6C C11C C10C 122.3(12) . . ?
C6C C11C H11C 118.8 . . ?
C10C C11C H11C 118.8 . . ?

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 0.85(2) 2.07(4) 2.832(7) 149(7) 2_556 yes
N1A H1A F2B^b 0.85(2) 2.11(5) 2.822(11) 141(7) 2_556 yes
N1B^a H1B^a O1^a 0.86(2) 2.031(11) 2.839(14) 157(6) . yes
N1C^b H1C^b F3B^b 0.86(2) 2.00(4) 2.855(17) 172(17) 1_655 yes
N1C^b H1C^b F4B^b 0.86(2) 2.51(14) 3.101(19) 127(14) 1_655 yes

_refine_diff_density_max         0.773
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.100

# start Validation Reply Form
_vrf_PLAT084_11                  
;
RESPONSE: Several crystals of the title compound -from different 
preparations and at different periods of time- were carefully tested 
on the X-rays at 100 K. The diffraction quality of the crystals has 
proven to be moderate and structure determination was eventually 
carried out by means of the best data set collected. 
;
_vrf_PLAT088_11                  
;
RESPONSE: As a necessary compromise between resolution and data 
completeness we have used data up to 50 degrees with a completeness 
of 99.2%. 
;
_vrf_PLAT002_11                  
;
RESPONSE: The structure is highly disordered: i) in the tetrafluoroborate 
ion the disorder involves a rotation about the axis of the B-F1(Cu), leading 
to three of the four F-atoms (F2, F3, F4) having two site occupancies (60:40), 
and ii) one ligand is positionally disordered with a 60:40 domain ratio. In 
addition, the structure contains a disordered acetone solvent molecule with 
partial occupancy (60%). The geometry of the disordered groups was improved 
by using appropriate geometrical and ADP restraints. 
;
_vrf_PLAT911_11                  
;
RESPONSE: Most of those discordant reflections with a high error/esd value 
have been removed from the refinement.
;
_vrf_PLAT933_11                  
;
RESPONSE: See comment above for PLAT911 Alert.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone/n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_19
_database_code_depnum_ccdc_archive 'CCDC 2342325'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 Cu F4 N8 O4 Si2, 0.8(C H3 N O2)'
_chemical_formula_sum            'C38.80 H40.40 Cu F4 N8.80 O5.60 Si2'
_chemical_formula_weight         915.32

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'
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.5681(7)
_cell_length_b                   9.8878(3)
_cell_length_c                   24.2057(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.253(3)
_cell_angle_gamma                90
_cell_volume                     4179.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8581
_cell_measurement_theta_min      3.1050
_cell_measurement_theta_max      28.5360

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             1890
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5020
_exptl_absorpt_correction_T_max  1.0000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            37126
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.908
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7759
_reflns_number_gt                6225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+11.3671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7759
_refine_ls_number_parameters     602
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.99510(3) 0.25574(4) 0.74241(2) 0.02205(15) Uani 1 1 d . . . . .
N1A N 0.8393(2) 0.3804(3) 0.84971(15) 0.0295(8) Uani 1 1 d D . . . .
H1A H 0.7950(16) 0.411(5) 0.855(2) 0.044 Uiso 1 1 d D U . . .
N1B N 1.16087(19) 0.1135(3) 0.64839(13) 0.0247(7) Uani 1 1 d D . . . .
H1B H 1.2067(14) 0.083(5) 0.6470(18) 0.037 Uiso 1 1 d D U . . .
N1C N 0.88007(18) -0.0998(3) 0.69746(13) 0.0237(7) Uani 1 1 d D . . . .
H1C H 0.887(3) -0.184(2) 0.6907(18) 0.036 Uiso 1 1 d D U . . .
N1D N 1.12036(18) 0.6044(3) 0.77792(13) 0.0219(7) Uani 1 1 d D . . . .
H1D H 1.123(2) 0.691(2) 0.7769(17) 0.033 Uiso 1 1 d D U . . .
N3A N 0.93173(18) 0.3126(3) 0.80236(13) 0.0242(7) Uani 1 1 d . . . . .
N3B N 1.06246(18) 0.1953(3) 0.68583(13) 0.0246(7) Uani 1 1 d . . . . .
N3C N 0.92021(18) 0.1078(3) 0.71616(12) 0.0223(7) Uani 1 1 d . . . . .
N3D N 1.07076(18) 0.4011(3) 0.76900(12) 0.0229(7) Uani 1 1 d . . . . .
C2A C 0.8617(2) 0.3592(4) 0.79897(17) 0.0280(9) Uani 1 1 d . . . . .
H2A H 0.830541 0.375860 0.765050 0.034 Uiso 1 1 calc R U . . .
C2B C 1.1346(2) 0.1587(4) 0.69489(16) 0.0247(8) Uani 1 1 d . . . . .
H2B H 1.164434 0.163570 0.730014 0.030 Uiso 1 1 calc R U . . .
C2C C 0.9404(2) -0.0208(4) 0.71263(15) 0.0239(8) Uani 1 1 d . . . . .
H2C H 0.991463 -0.052869 0.719990 0.029 Uiso 1 1 calc R U . . .
C2D C 1.0601(2) 0.5308(4) 0.75730(16) 0.0244(8) Uani 1 1 d . . . . .
H2D H 1.015443 0.566914 0.736906 0.029 Uiso 1 1 calc R U . . .
C4A C 0.9563(2) 0.3041(4) 0.85876(16) 0.0281(9) Uani 1 1 d . . . . .
H4A H 1.005332 0.273771 0.874180 0.034 Uiso 1 1 calc R U . . .
C4B C 1.0418(2) 0.1740(4) 0.62954(15) 0.0251(8) Uani 1 1 d . . . . .
H4B H 0.992725 0.192456 0.610443 0.030 Uiso 1 1 calc R U . . .
C4C C 0.8412(2) 0.1086(4) 0.70207(15) 0.0243(8) Uani 1 1 d . . . . .
H4C H 0.809800 0.187086 0.700574 0.029 Uiso 1 1 calc R U . . .
C4D C 1.1427(2) 0.3928(4) 0.79910(14) 0.0222(8) Uani 1 1 d . . . . .
H4D H 1.166114 0.311797 0.813610 0.027 Uiso 1 1 calc R U . . .
C5A C 0.8991(2) 0.3460(4) 0.88866(16) 0.0288(9) Uani 1 1 d . . . . .
C5B C 1.1023(2) 0.1226(4) 0.60578(15) 0.0247(8) Uani 1 1 d . . . . .
C5C C 0.8155(2) -0.0193(4) 0.69077(15) 0.0234(8) Uani 1 1 d . . . . .
C5D C 1.1745(2) 0.5185(3) 0.80462(14) 0.0191(7) Uani 1 1 d . . . . .
C6A C 0.8950(3) 0.3550(5) 0.94895(19) 0.0446(12) Uani 1 1 d . . . . .
C6B C 1.1112(2) 0.0781(4) 0.54878(16) 0.0277(9) Uani 1 1 d . . . . .
C6C C 0.7384(2) -0.0743(4) 0.67590(17) 0.0295(9) Uani 1 1 d . . . . .
C6D C 1.2496(2) 0.5647(4) 0.83024(14) 0.0217(8) Uani 1 1 d . . . . .
C7A C 0.8295(3) 0.3796(6) 0.9720(2) 0.0574(15) Uani 1 1 d . . . . .
H7A H 0.783179 0.389768 0.948240 0.069 Uiso 1 1 calc R U . . .
C7B C 1.1648(3) -0.0202(4) 0.53926(18) 0.0369(10) Uani 1 1 d . . . . .
H7B H 1.196751 -0.057263 0.569718 0.044 Uiso 1 1 calc R U . . .
C7C C 0.7229(3) -0.2119(5) 0.6839(2) 0.0427(11) Uani 1 1 d . . . . .
H7C H 0.763273 -0.271800 0.696647 0.051 Uiso 1 1 calc R U . . .
C7D C 1.2737(2) 0.6987(4) 0.82547(16) 0.0253(8) Uani 1 1 d . . . . .
H7D H 1.240256 0.762976 0.806410 0.030 Uiso 1 1 calc R U . . .
C8A C 0.8275(4) 0.3905(6) 1.0284(2) 0.0695(19) Uani 1 1 d . . . . .
H8A H 0.779863 0.402871 1.042907 0.083 Uiso 1 1 calc R U . . .
C8B C 1.1722(3) -0.0649(5) 0.48549(19) 0.0448(12) Uani 1 1 d . . . . .
H8B H 1.209072 -0.131887 0.479197 0.054 Uiso 1 1 calc R U . . .
C8C C 0.6485(3) -0.2605(5) 0.6731(3) 0.0537(14) Uani 1 1 d . . . . .
H8C H 0.638884 -0.354101 0.677782 0.064 Uiso 1 1 calc R U . . .
C8D C 1.3463(2) 0.7383(4) 0.84847(17) 0.0300(9) Uani 1 1 d . . . . .
H8D H 1.362223 0.829443 0.845093 0.036 Uiso 1 1 calc R U . . .
C9A C 0.8922(6) 0.3838(8) 1.0632(3) 0.100(3) Uani 1 1 d . . . . .
H9A H 0.890192 0.390327 1.102177 0.120 Uiso 1 1 calc R U . . .
C9B C 1.1251(3) -0.0106(5) 0.44121(18) 0.0429(11) Uani 1 1 d . . . . .
H9B H 1.129674 -0.040668 0.404446 0.051 Uiso 1 1 calc R U . . .
C9C C 0.5889(3) -0.1759(5) 0.6558(2) 0.0521(14) Uani 1 1 d . . . . .
H9C H 0.538168 -0.209843 0.648923 0.063 Uiso 1 1 calc R U . . .
C9D C 1.3953(2) 0.6453(4) 0.87625(18) 0.0352(10) Uani 1 1 d . . . . .
H9D H 1.444928 0.672421 0.891805 0.042 Uiso 1 1 calc R U . . .
C10A C 0.9613(6) 0.3674(11) 1.0425(3) 0.115(3) Uani 1 1 d . . . . .
H10A H 1.007663 0.367960 1.066738 0.138 Uiso 1 1 calc R U . . .
C10B C 1.0719(3) 0.0865(5) 0.45035(18) 0.0448(12) Uani 1 1 d . . . . .
H10B H 1.039873 0.123144 0.419851 0.054 Uiso 1 1 calc R U . . .
C10C C 0.6039(3) -0.0408(5) 0.6487(2) 0.0427(12) Uani 1 1 d . . . . .
H10C H 0.563126 0.019068 0.636594 0.051 Uiso 1 1 calc R U . . .
C10D C 1.3719(3) 0.5132(4) 0.8813(2) 0.0411(11) Uani 1 1 d . . . . .
H10D H 1.405667 0.449402 0.900348 0.049 Uiso 1 1 calc R U . . .
C11A C 0.9627(5) 0.3498(10) 0.9853(2) 0.099(3) Uani 1 1 d . . . . .
H11A H 1.010085 0.334167 0.970846 0.119 Uiso 1 1 calc R U . . .
C11B C 1.0647(3) 0.1314(4) 0.50408(17) 0.0357(10) Uani 1 1 d . . . . .
H11B H 1.027829 0.198591 0.510106 0.043 Uiso 1 1 calc R U . . .
C11C C 0.6774(2) 0.0086(4) 0.65910(19) 0.0362(10) Uani 1 1 d . . . . .
H11C H 0.686261 0.102521 0.654500 0.043 Uiso 1 1 calc R U . . .
C11D C 1.2998(2) 0.4727(4) 0.85893(17) 0.0314(9) Uani 1 1 d . . . . .
H11D H 1.284148 0.381593 0.863085 0.038 Uiso 1 1 calc R U . . .
Si1 Si 1.11652(6) -0.01416(11) 0.81805(5) 0.0280(3) Uani 1 1 d . . . . .
O1 O 1.06215(16) 0.0926(3) 0.81091(11) 0.0288(6) Uani 1 1 d . . . . .
F1 F 1.10738(17) -0.1106(3) 0.77353(12) 0.0527(7) Uani 1 1 d . . . . .
F2 F 1.19279(18) 0.0357(3) 0.82753(16) 0.0685(9) Uani 1 1 d . . . . .
O2 O 1.1003(2) -0.0996(3) 0.86863(14) 0.0458(8) Uani 1 1 d . . . . .
C12 C 1.1067(4) -0.0332(6) 0.9230(2) 0.0650(16) Uani 1 1 d . . . . .
H12A H 1.158890 0.001051 0.932003 0.098 Uiso 1 1 calc R U . . .
H12B H 1.095038 -0.098483 0.951364 0.098 Uiso 1 1 calc R U . . .
H12C H 1.070360 0.042195 0.921996 0.098 Uiso 1 1 calc R U . . .
Si2 Si 0.87743(6) 0.50191(10) 0.65188(4) 0.0238(2) Uani 1 1 d D U . . .
O3 O 0.9300(2) 0.3989(3) 0.66986(14) 0.0465(8) Uani 1 1 d . U . . .
F3A F 0.9058(2) 0.6356(3) 0.6593(2) 0.0539(10) Uani 0.8 1 d D U P A 1
F4A F 0.8046(2) 0.4799(4) 0.6750(2) 0.0683(12) Uani 0.8 1 d D U P A 1
O4A O 0.8483(3) 0.4765(5) 0.58890(19) 0.0642(14) Uani 0.8 1 d D . P A 1
C13A C 0.9075(11) 0.490(2) 0.5509(6) 0.057(3) Uani 0.8 1 d D U P A 1
H13A H 0.923116 0.584607 0.549210 0.086 Uiso 0.8 1 calc R U P A 1
H13B H 0.886963 0.459107 0.513755 0.086 Uiso 0.8 1 calc R U P A 1
H13C H 0.951861 0.434238 0.564444 0.086 Uiso 0.8 1 calc R U P A 1
F3B F 0.8964(11) 0.6080(16) 0.6929(7) 0.073(4) Uani 0.2 1 d D U P A 2
F4B F 0.8012(6) 0.4943(15) 0.6294(6) 0.050(3) Uani 0.2 1 d D U P A 2
O4B O 0.9086(10) 0.557(2) 0.5968(5) 0.059(5) Uani 0.2 1 d D U P A 2
C13B C 0.892(6) 0.480(10) 0.545(2) 0.055(6) Uani 0.2 1 d D U P A 2
H13D H 0.913006 0.388759 0.549824 0.083 Uiso 0.2 1 calc R U P A 2
H13E H 0.915251 0.525880 0.514916 0.083 Uiso 0.2 1 calc R U P A 2
H13F H 0.836355 0.474873 0.535078 0.083 Uiso 0.2 1 calc R U P A 2
N2 N 0.7086(6) 0.7265(7) 0.4850(3) 0.077(2) Uani 0.8 1 d . U P . .
O5 O 0.7652(6) 0.6897(9) 0.4675(4) 0.165(4) Uani 0.8 1 d . U P . .
O6 O 0.6590(7) 0.7421(8) 0.4551(5) 0.173(5) Uani 0.8 1 d . U P . .
C14 C 0.7164(7) 0.7413(9) 0.5429(4) 0.097(3) Uani 0.8 1 d . . P . .
H14A H 0.684576 0.816752 0.553067 0.145 Uiso 0.8 1 calc R U P . .
H14B H 0.770140 0.759483 0.556216 0.145 Uiso 0.8 1 calc R U P . .
H14C H 0.700014 0.657833 0.560012 0.145 Uiso 0.8 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.996(3) . ?
Cu N3A 2.003(3) . ?
Cu N3D 2.015(3) . ?
Cu N3C 2.023(3) . ?
N1A C2A 1.346(5) . ?
N1A C5A 1.375(5) . ?
N1A H1A 0.860(19) . ?
N1B C2B 1.338(5) . ?
N1B C5B 1.378(5) . ?
N1B H1B 0.864(19) . ?
N1C C2C 1.335(5) . ?
N1C C5C 1.380(5) . ?
N1C H1C 0.856(19) . ?
N1D C2D 1.336(5) . ?
N1D C5D 1.382(5) . ?
N1D H1D 0.857(19) . ?
N3A C2A 1.308(5) . ?
N3A C4A 1.389(5) . ?
N3B C2B 1.314(5) . ?
N3B C4B 1.388(5) . ?
N3C C2C 1.326(5) . ?
N3C C4C 1.393(5) . ?
N3D C2D 1.322(5) . ?
N3D C4D 1.391(5) . ?
C2A H2A 0.9500 . ?
C2B H2B 0.9500 . ?
C2C H2C 0.9500 . ?
C2D H2D 0.9500 . ?
C4A C5A 1.365(6) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.362(5) . ?
C4B H4B 0.9500 . ?
C4C C5C 1.361(5) . ?
C4C H4C 0.9500 . ?
C4D C5D 1.363(5) . ?
C4D H4D 0.9500 . ?
C5A C6A 1.471(6) . ?
C5B C6B 1.472(5) . ?
C5C C6C 1.468(5) . ?
C5D C6D 1.469(5) . ?
C6A C7A 1.354(7) . ?
C6A C11A 1.400(9) . ?
C6B C11B 1.387(6) . ?
C6B C7B 1.390(6) . ?
C6C C11C 1.374(6) . ?
C6C C7C 1.405(6) . ?
C6D C11D 1.398(5) . ?
C6D C7D 1.399(5) . ?
C7A C8A 1.374(8) . ?
C7A H7A 0.9500 . ?
C7B C8B 1.394(6) . ?
C7B H7B 0.9500 . ?
C7C C8C 1.389(7) . ?
C7C H7C 0.9500 . ?
C7D C8D 1.391(6) . ?
C7D H7D 0.9500 . ?
C8A C9A 1.340(10) . ?
C8A H8A 0.9500 . ?
C8B C9B 1.389(7) . ?
C8B H8B 0.9500 . ?
C8C C9C 1.370(7) . ?
C8C H8C 0.9500 . ?
C8D C9D 1.383(6) . ?
C8D H8D 0.9500 . ?
C9A C10A 1.373(11) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.374(7) . ?
C9B H9B 0.9500 . ?
C9C C10C 1.376(7) . ?
C9C H9C 0.9500 . ?
C9D C10D 1.379(6) . ?
C9D H9D 0.9500 . ?
C10A C11A 1.399(9) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.393(6) . ?
C10B H10B 0.9500 . ?
C10C C11C 1.379(6) . ?
C10C H10C 0.9500 . ?
C10D C11D 1.382(6) . ?
C10D H10D 0.9500 . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
C11C H11C 0.9500 . ?
C11D H11D 0.9500 . ?
Si1 O1 1.421(3) . ?
Si1 F2 1.423(3) . ?
Si1 F1 1.435(3) . ?
Si1 O2 1.540(3) . ?
O2 C12 1.464(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Si2 F4B 1.391(11) . ?
Si2 O3 1.412(3) . ?
Si2 F3A 1.417(4) . ?
Si2 F3B 1.457(14) . ?
Si2 F4A 1.468(4) . ?
Si2 O4A 1.574(5) . ?
Si2 O4B 1.591(10) . ?
O4A C13A 1.466(18) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
O4B C13B 1.47(2) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
N2 O6 1.082(11) . ?
N2 O5 1.179(11) . ?
N2 C14 1.401(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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 N3A 176.92(13) . . ?
N3B Cu N3D 90.74(13) . . ?
N3A Cu N3D 88.15(12) . . ?
N3B Cu N3C 88.97(13) . . ?
N3A Cu N3C 92.10(12) . . ?
N3D Cu N3C 179.20(13) . . ?
C2A N1A C5A 108.1(3) . . ?
C2A N1A H1A 123(3) . . ?
C5A N1A H1A 128(3) . . ?
C2B N1B C5B 108.1(3) . . ?
C2B N1B H1B 124(3) . . ?
C5B N1B H1B 128(3) . . ?
C2C N1C C5C 108.2(3) . . ?
C2C N1C H1C 120(3) . . ?
C5C N1C H1C 132(3) . . ?
C2D N1D C5D 108.5(3) . . ?
C2D N1D H1D 125(3) . . ?
C5D N1D H1D 126(3) . . ?
C2A N3A C4A 105.8(3) . . ?
C2A N3A Cu 130.3(3) . . ?
C4A N3A Cu 123.9(3) . . ?
C2B N3B C4B 105.5(3) . . ?
C2B N3B Cu 127.0(3) . . ?
C4B N3B Cu 127.4(3) . . ?
C2C N3C C4C 104.8(3) . . ?
C2C N3C Cu 123.0(3) . . ?
C4C N3C Cu 132.0(2) . . ?
C2D N3D C4D 105.6(3) . . ?
C2D N3D Cu 123.4(3) . . ?
C4D N3D Cu 130.9(2) . . ?
N3A C2A N1A 111.3(4) . . ?
N3A C2A H2A 124.4 . . ?
N1A C2A H2A 124.4 . . ?
N3B C2B N1B 111.5(3) . . ?
N3B C2B H2B 124.3 . . ?
N1B C2B H2B 124.3 . . ?
N3C C2C N1C 111.6(3) . . ?
N3C C2C H2C 124.2 . . ?
N1C C2C H2C 124.2 . . ?
N3D C2D N1D 111.1(3) . . ?
N3D C2D H2D 124.4 . . ?
N1D C2D H2D 124.4 . . ?
C5A C4A N3A 109.6(4) . . ?
C5A C4A H4A 125.2 . . ?
N3A C4A H4A 125.2 . . ?
C5B C4B N3B 109.8(3) . . ?
C5B C4B H4B 125.1 . . ?
N3B C4B H4B 125.1 . . ?
C5C C4C N3C 110.1(3) . . ?
C5C C4C H4C 125.0 . . ?
N3C C4C H4C 125.0 . . ?
C5D C4D N3D 109.7(3) . . ?
C5D C4D H4D 125.2 . . ?
N3D C4D H4D 125.2 . . ?
C4A C5A N1A 105.2(3) . . ?
C4A C5A C6A 131.5(4) . . ?
N1A C5A C6A 123.3(4) . . ?
C4B C5B N1B 105.2(3) . . ?
C4B C5B C6B 132.4(4) . . ?
N1B C5B C6B 122.4(4) . . ?
C4C C5C N1C 105.2(3) . . ?
C4C C5C C6C 132.1(4) . . ?
N1C C5C C6C 122.7(3) . . ?
C4D C5D N1D 105.1(3) . . ?
C4D C5D C6D 131.6(3) . . ?
N1D C5D C6D 123.2(3) . . ?
C7A C6A C11A 116.7(5) . . ?
C7A C6A C5A 123.7(5) . . ?
C11A C6A C5A 119.4(4) . . ?
C11B C6B C7B 119.2(4) . . ?
C11B C6B C5B 120.3(4) . . ?
C7B C6B C5B 120.5(4) . . ?
C11C C6C C7C 117.5(4) . . ?
C11C C6C C5C 121.3(4) . . ?
C7C C6C C5C 120.9(4) . . ?
C11D C6D C7D 118.5(4) . . ?
C11D C6D C5D 119.8(3) . . ?
C7D C6D C5D 121.7(3) . . ?
C6A C7A C8A 122.6(6) . . ?
C6A C7A H7A 118.7 . . ?
C8A C7A H7A 118.7 . . ?
C6B C7B C8B 120.7(4) . . ?
C6B C7B H7B 119.7 . . ?
C8B C7B H7B 119.7 . . ?
C8C C7C C6C 120.1(4) . . ?
C8C C7C H7C 119.9 . . ?
C6C C7C H7C 119.9 . . ?
C8D C7D C6D 120.4(4) . . ?
C8D C7D H7D 119.8 . . ?
C6D C7D H7D 119.8 . . ?
C9A C8A C7A 120.6(6) . . ?
C9A C8A H8A 119.7 . . ?
C7A C8A H8A 119.7 . . ?
C9B C8B C7B 119.3(5) . . ?
C9B C8B H8B 120.3 . . ?
C7B C8B H8B 120.3 . . ?
C9C C8C C7C 121.2(5) . . ?
C9C C8C H8C 119.4 . . ?
C7C C8C H8C 119.4 . . ?
C9D C8D C7D 120.2(4) . . ?
C9D C8D H8D 119.9 . . ?
C7D C8D H8D 119.9 . . ?
C8A C9A C10A 120.0(6) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C10B C9B C8B 120.3(4) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C8C C9C C10C 118.7(4) . . ?
C8C C9C H9C 120.6 . . ?
C10C C9C H9C 120.6 . . ?
C10D C9D C8D 119.8(4) . . ?
C10D C9D H9D 120.1 . . ?
C8D C9D H9D 120.1 . . ?
C9A C10A C11A 119.1(8) . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A H10A 120.4 . . ?
C9B C10B C11B 120.4(4) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B H10B 119.8 . . ?
C9C C10C C11C 120.6(4) . . ?
C9C C10C H10C 119.7 . . ?
C11C C10C H10C 119.7 . . ?
C9D C10D C11D 120.6(4) . . ?
C9D C10D H10D 119.7 . . ?
C11D C10D H10D 119.7 . . ?
C10A C11A C6A 120.8(7) . . ?
C10A C11A H11A 119.6 . . ?
C6A C11A H11A 119.6 . . ?
C6B C11B C10B 120.1(4) . . ?
C6B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C6C C11C C10C 121.8(4) . . ?
C6C C11C H11C 119.1 . . ?
C10C C11C H11C 119.1 . . ?
C10D C11D C6D 120.5(4) . . ?
C10D C11D H11D 119.7 . . ?
C6D C11D H11D 119.7 . . ?
O1 Si1 F2 111.78(19) . . ?
O1 Si1 F1 112.55(17) . . ?
F2 Si1 F1 112.2(2) . . ?
O1 Si1 O2 108.91(18) . . ?
F2 Si1 O2 108.3(2) . . ?
F1 Si1 O2 102.55(19) . . ?
C12 O2 Si1 117.8(3) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F4B Si2 O3 130.6(6) . . ?
O3 Si2 F3A 115.1(2) . . ?
F4B Si2 F3B 116.3(10) . . ?
O3 Si2 F3B 102.5(8) . . ?
O3 Si2 F4A 110.1(2) . . ?
F3A Si2 F4A 113.5(2) . . ?
O3 Si2 O4A 108.4(2) . . ?
F3A Si2 O4A 110.2(3) . . ?
F4A Si2 O4A 98.1(3) . . ?
F4B Si2 O4B 95.5(9) . . ?
O3 Si2 O4B 103.5(8) . . ?
F3B Si2 O4B 104.4(11) . . ?
C13A O4A Si2 114.5(6) . . ?
O4A C13A H13A 109.5 . . ?
O4A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
O4A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C13B O4B Si2 119(4) . . ?
O4B C13B H13D 109.5 . . ?
O4B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
O4B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
O6 N2 O5 116.9(11) . . ?
O6 N2 C14 129.7(12) . . ?
O5 N2 C14 113.4(11) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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 F4A^a 0.860(19) 1.94(3) 2.719(5) 150(4) 2_656 yes
N1A H1A F4B^b 0.860(19) 1.95(2) 2.810(13) 175(5) 2_656 yes
N1B H1B F2 0.864(19) 1.87(2) 2.686(5) 158(4) 2_756 yes
N1C H1C F3A^a 0.856(19) 1.98(2) 2.828(5) 168(4) 1_545 yes
N1C H1C F3B^b 0.856(19) 2.07(3) 2.907(16) 167(4) 1_545 yes
N1D H1D F1 0.857(19) 1.98(2) 2.828(4) 169(4) 1_565 yes

_refine_diff_density_max         1.057
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.089


# start Validation Reply Form
_vrf_PLAT077_19                  
;
RESPONSE: Due to a partially occupied (80%) solvent site (nitromethane 
molecule).
;
_vrf_PLAT910_19                  
;
RESPONSE: This issue has been acknowledged. However, the structure was 
solved and refined straightforwardly without any structural implications.
;
_vrf_PLAT911_19                  
;
RESPONSE: Those discordant reflections with a high error/esd value 
have been removed from the least-squares refinement. 
;
_vrf_PLAT933_19                  
;
RESPONSE: See relevant comment above for the PLAT911 Alert.
;
# end Validation Reply Form





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Nitromethane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_17
_database_code_depnum_ccdc_archive 'CCDC 2342323'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, C6 H14'
_chemical_formula_sum            'C42 H46 B2 Cu F8 N8'
_chemical_formula_weight         900.03

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7411(10)
_cell_length_b                   9.7698(14)
_cell_length_c                   12.811(2)
_cell_angle_alpha                97.513(13)
_cell_angle_beta                 93.679(12)
_cell_angle_gamma                107.576(12)
_cell_volume                     1027.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2594
_cell_measurement_theta_min      4.1510
_cell_measurement_theta_max      28.9940

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             465
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            7520
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.227
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4022
_reflns_number_gt                3365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+1.3676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4022
_refine_ls_number_parameters     284
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.01265(16) Uani 1 2 d S . P . .
C2A C 0.8146(3) 0.5674(3) 0.6325(2) 0.0160(6) Uani 1 1 d . . . . .
H2A H 0.873664 0.586673 0.573455 0.019 Uiso 1 1 calc R U . . .
C2B C 0.3668(3) 0.1966(3) 0.5383(2) 0.0154(6) Uani 1 1 d . . . . .
H2B H 0.454843 0.171668 0.510743 0.018 Uiso 1 1 calc R U . . .
C4A C 0.6211(3) 0.5059(3) 0.7298(2) 0.0159(6) Uani 1 1 d . . . . .
H4A H 0.515525 0.472849 0.750655 0.019 Uiso 1 1 calc R U . . .
C4B C 0.2068(3) 0.3150(3) 0.5885(2) 0.0141(6) Uani 1 1 d . . . . .
H4B H 0.163088 0.392551 0.603584 0.017 Uiso 1 1 calc R U . . .
C5A C 0.7598(3) 0.5464(3) 0.7963(2) 0.0160(6) Uani 1 1 d . . . . .
C5B C 0.1369(3) 0.1768(3) 0.6059(2) 0.0135(6) Uani 1 1 d . . . . .
C6A C 0.7928(3) 0.5587(3) 0.9109(2) 0.0179(6) Uani 1 1 d . . . . .
C6B C -0.0157(3) 0.1103(3) 0.6478(2) 0.0143(6) Uani 1 1 d . . . . .
C7A C 0.9321(4) 0.6606(4) 0.9657(2) 0.0235(7) Uani 1 1 d . . . . .
H7A H 1.006520 0.723135 0.928248 0.028 Uiso 1 1 calc R U . . .
C7B C -0.0483(3) -0.0201(3) 0.6864(2) 0.0193(7) Uani 1 1 d . . . . .
H7B H 0.029454 -0.070278 0.685471 0.023 Uiso 1 1 calc R U . . .
C8A C 0.9626(4) 0.6713(4) 1.0739(3) 0.0269(8) Uani 1 1 d . . . . .
H8A H 1.057656 0.741224 1.110670 0.032 Uiso 1 1 calc R U . . .
C8B C -0.1938(4) -0.0784(4) 0.7264(3) 0.0238(7) Uani 1 1 d . . . . .
H8B H -0.215313 -0.168107 0.752591 0.029 Uiso 1 1 calc R U . . .
C9A C 0.8558(4) 0.5810(4) 1.1287(2) 0.0266(8) Uani 1 1 d . . . . .
H9A H 0.877314 0.588624 1.203255 0.032 Uiso 1 1 calc R U . . .
C9B C -0.3067(4) -0.0066(4) 0.7282(2) 0.0220(7) Uani 1 1 d . . . . .
H9B H -0.405990 -0.046402 0.755868 0.026 Uiso 1 1 calc R U . . .
C10A C 0.7171(4) 0.4794(4) 1.0755(3) 0.0262(8) Uani 1 1 d . . . . .
H10A H 0.643498 0.416732 1.113303 0.031 Uiso 1 1 calc R U . . .
C10B C -0.2758(4) 0.1236(4) 0.6896(2) 0.0217(7) Uani 1 1 d . . . . .
H10B H -0.353700 0.173504 0.691358 0.026 Uiso 1 1 calc R U . . .
C11A C 0.6859(4) 0.4691(4) 0.9669(2) 0.0217(7) Uani 1 1 d . . . . .
H11A H 0.590007 0.399735 0.930563 0.026 Uiso 1 1 calc R U . . .
C11B C -0.1313(3) 0.1817(3) 0.6483(2) 0.0174(6) Uani 1 1 d . . . . .
H11B H -0.111423 0.270220 0.620501 0.021 Uiso 1 1 calc R U . . .
N1A N 0.8811(3) 0.5850(3) 0.73168(19) 0.0169(6) Uani 1 1 d D . . . .
H1A H 0.981(2) 0.612(4) 0.754(3) 0.025 Uiso 1 1 d D U . . .
N1B N 0.2424(3) 0.1040(3) 0.57471(19) 0.0155(5) Uani 1 1 d D . . . .
H1B H 0.236(4) 0.017(2) 0.576(3) 0.023 Uiso 1 1 d D U . . .
N3A N 0.6558(3) 0.5197(3) 0.62719(19) 0.0152(5) Uani 1 1 d . . . . .
N3B N 0.3500(3) 0.3267(3) 0.54600(18) 0.0133(5) Uani 1 1 d . . . . .
B B 0.7311(4) 0.2835(4) 0.3692(3) 0.0176(7) Uani 1 1 d . . . . .
F1 F 0.60407(19) 0.33981(19) 0.37424(14) 0.0231(4) Uani 1 1 d . . . . .
F2 F 0.7778(2) 0.2775(2) 0.26751(14) 0.0307(5) Uani 1 1 d . . . . .
F3 F 0.6824(2) 0.1450(2) 0.39544(17) 0.0309(5) Uani 1 1 d . . . . .
F4 F 0.86074(19) 0.3713(2) 0.43964(14) 0.0235(4) Uani 1 1 d . . . . .
C12 C 0.3287(7) 0.1057(6) 0.8597(4) 0.0693(16) Uani 1 1 d D U . . .
H12A H 0.243718 0.148676 0.843697 0.104 Uiso 1 1 calc R U . . .
H12B H 0.295858 0.004633 0.823998 0.104 Uiso 1 1 calc R U . . .
H12C H 0.429020 0.161107 0.834596 0.104 Uiso 1 1 calc R U . . .
C13 C 0.3555(6) 0.1099(7) 0.9779(4) 0.0672(15) Uani 1 1 d D U . . .
H13A H 0.264250 0.035605 1.000370 0.101 Uiso 1 1 calc R U . . .
H13B H 0.358326 0.206387 1.014854 0.101 Uiso 1 1 calc R U . . .
C14 C 0.5190(7) 0.0804(4) 1.0108(4) 0.0798(19) Uani 1 1 d D U . . .
H14A H 0.604518 0.128085 0.968342 0.120 Uiso 1 1 calc R U . . .
H14B H 0.555726 0.117782 1.086782 0.120 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.988(2) . ?
Cu N3B 1.988(2) 2_666 ?
Cu N3A 2.006(2) 2_666 ?
Cu N3A 2.006(2) . ?
C2A N3A 1.318(4) . ?
C2A N1A 1.330(4) . ?
C2A H2A 0.9500 . ?
C2B N3B 1.314(4) . ?
C2B N1B 1.342(4) . ?
C2B H2B 0.9500 . ?
C4A C5A 1.357(4) . ?
C4A N3A 1.382(4) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.358(4) . ?
C4B N3B 1.377(4) . ?
C4B H4B 0.9500 . ?
C5A N1A 1.380(4) . ?
C5A C6A 1.460(4) . ?
C5B N1B 1.373(4) . ?
C5B C6B 1.466(4) . ?
C6A C11A 1.382(4) . ?
C6A C7A 1.394(4) . ?
C6B C7B 1.384(4) . ?
C6B C11B 1.390(4) . ?
C7A C8A 1.379(4) . ?
C7A H7A 0.9500 . ?
C7B C8B 1.388(4) . ?
C7B H7B 0.9500 . ?
C8A C9A 1.375(5) . ?
C8A H8A 0.9500 . ?
C8B C9B 1.371(5) . ?
C8B H8B 0.9500 . ?
C9A C10A 1.382(5) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.381(5) . ?
C9B H9B 0.9500 . ?
C10A C11A 1.385(4) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.389(4) . ?
C10B H10B 0.9500 . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
N1A H1A 0.849(18) . ?
N1B H1B 0.842(18) . ?
B F1 1.381(4) . ?
B F4 1.384(4) . ?
B F3 1.384(4) . ?
B F2 1.389(4) . ?
C12 C13 1.512(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.583(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C14 1.489(7) 2_657 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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 180.00(12) . 2_666 ?
N3B Cu N3A 90.76(10) . 2_666 ?
N3B Cu N3A 89.24(10) 2_666 2_666 ?
N3B Cu N3A 89.24(10) . . ?
N3B Cu N3A 90.76(10) 2_666 . ?
N3A Cu N3A 180.0 2_666 . ?
N3A C2A N1A 110.9(3) . . ?
N3A C2A H2A 124.6 . . ?
N1A C2A H2A 124.6 . . ?
N3B C2B N1B 110.7(3) . . ?
N3B C2B H2B 124.7 . . ?
N1B C2B H2B 124.7 . . ?
C5A C4A N3A 110.2(2) . . ?
C5A C4A H4A 124.9 . . ?
N3A C4A H4A 124.9 . . ?
C5B C4B N3B 110.3(3) . . ?
C5B C4B H4B 124.9 . . ?
N3B C4B H4B 124.9 . . ?
C4A C5A N1A 104.5(2) . . ?
C4A C5A C6A 133.0(3) . . ?
N1A C5A C6A 122.4(3) . . ?
C4B C5B N1B 104.7(2) . . ?
C4B C5B C6B 130.8(3) . . ?
N1B C5B C6B 124.5(3) . . ?
C11A C6A C7A 118.9(3) . . ?
C11A C6A C5A 120.4(3) . . ?
C7A C6A C5A 120.7(3) . . ?
C7B C6B C11B 119.2(3) . . ?
C7B C6B C5B 122.4(3) . . ?
C11B C6B C5B 118.4(3) . . ?
C8A C7A C6A 120.4(3) . . ?
C8A C7A H7A 119.8 . . ?
C6A C7A H7A 119.8 . . ?
C6B C7B C8B 120.5(3) . . ?
C6B C7B H7B 119.8 . . ?
C8B C7B H7B 119.8 . . ?
C9A C8A C7A 120.3(3) . . ?
C9A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C9B C8B C7B 120.2(3) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C8A C9A C10A 120.0(3) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8B C9B C10B 119.9(3) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9A C10A C11A 119.8(3) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C9B C10B C11B 120.3(3) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B H10B 119.9 . . ?
C6A C11A C10A 120.6(3) . . ?
C6A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C10B C11B C6B 119.9(3) . . ?
C10B C11B H11B 120.0 . . ?
C6B C11B H11B 120.0 . . ?
C2A N1A C5A 108.8(2) . . ?
C2A N1A H1A 127(2) . . ?
C5A N1A H1A 124(2) . . ?
C2B N1B C5B 108.6(3) . . ?
C2B N1B H1B 122(2) . . ?
C5B N1B H1B 129(2) . . ?
C2A N3A C4A 105.6(2) . . ?
C2A N3A Cu 126.3(2) . . ?
C4A N3A Cu 127.51(19) . . ?
C2B N3B C4B 105.8(2) . . ?
C2B N3B Cu 125.98(19) . . ?
C4B N3B Cu 128.2(2) . . ?
F1 B F4 109.6(3) . . ?
F1 B F3 108.9(2) . . ?
F4 B F3 109.6(3) . . ?
F1 B F2 110.1(3) . . ?
F4 B F2 109.0(2) . . ?
F3 B F2 109.6(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12 C13 C14 111.4(4) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C14 C14 C13 105.3(5) 2_657 . ?
C14 C14 H14A 110.7 2_657 . ?
C13 C14 H14A 110.7 . . ?
C14 C14 H14B 110.7 2_657 . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?

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 0.849(18) 2.11(2) 2.876(3) 149(3) 2_766 yes
N1B H1B F3 0.842(18) 1.98(2) 2.770(3) 155(3) 2_656 yes

_refine_diff_density_max         1.473
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.086


# start Validation Reply Form
_vrf_PLAT191_17                  
;
RESPONSE: Geometrical and ADP restraints have been used to handle 
the disorder of the hexane solvent molecule of the structure.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tert-butanol/n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2342313'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2904(12)
_cell_length_b                   9.9448(16)
_cell_length_c                   14.0725(19)
_cell_angle_alpha                110.200(13)
_cell_angle_beta                 94.866(11)
_cell_angle_gamma                105.768(12)
_cell_volume                     1151.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2349
_cell_measurement_theta_min      4.2450
_cell_measurement_theta_max      27.8880

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             499
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.553
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59984
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            8798
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.899
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4261
_reflns_number_gt                3222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+0.5994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4261
_refine_ls_number_parameters     413
_refine_ls_number_restraints     415
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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

_refine_diff_density_max         0.394
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.080

# start Validation Reply Form
_vrf_PLAT215_7                   
;
RESPONSE: Atom F2A belongs to a disordered tetrafluoroborate ion.
The tetrafluoroborate ion, the phenyl ring of one of the ligands, and 
the isobutanol solvent molecule are positionally disordered and have 
been modeled over two orientations with a domain ratio of 50:50.
;
_vrf_PLAT417_7                   
;
RESPONSE: This short non-bonding D-H..H-D contact involves the highly 
disordered isobutanol solvent molecule.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: iso-butanol/n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 2342316'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H46 B2 Cu F8 N10 O2'
_chemical_formula_weight         960.05

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0724(7)
_cell_length_b                   9.8173(7)
_cell_length_c                   14.3397(9)
_cell_angle_alpha                75.963(6)
_cell_angle_beta                 71.693(6)
_cell_angle_gamma                71.238(7)
_cell_volume                     1133.80(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4041
_cell_measurement_theta_min      3.8660
_cell_measurement_theta_max      28.6620

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             495
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.563
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            9021
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.836
_diffrn_reflns_theta_max         26.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4665
_reflns_number_gt                4111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+1.1460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4665
_refine_ls_number_parameters     330
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.01411(11) Uani 1 2 d S . P . .
C2A C 0.3759(3) 0.8206(2) 0.45510(15) 0.0169(4) Uani 1 1 d . . . . .
H2A H 0.464281 0.834926 0.469985 0.020 Uiso 1 1 calc R U . . .
C4A C 0.2094(2) 0.7207(2) 0.43693(14) 0.0161(4) Uani 1 1 d . . . . .
H4A H 0.159926 0.648755 0.437019 0.019 Uiso 1 1 calc R U . . .
C5A C 0.1516(3) 0.8670(2) 0.40934(14) 0.0154(4) Uani 1 1 d . . . . .
C6A C 0.0102(3) 0.9508(2) 0.37184(15) 0.0174(4) Uani 1 1 d . . . . .
C7A C -0.0233(3) 1.1022(2) 0.34321(15) 0.0205(5) Uani 1 1 d . . . . .
H7A H 0.045771 1.153373 0.348593 0.025 Uiso 1 1 calc R U . . .
C8A C -0.1573(3) 1.1776(3) 0.30699(17) 0.0261(5) Uani 1 1 d . . . . .
H8A H -0.179675 1.280383 0.288214 0.031 Uiso 1 1 calc R U . . .
C9A C -0.2588(3) 1.1047(3) 0.29787(18) 0.0304(6) Uani 1 1 d . . . . .
H9A H -0.349900 1.156929 0.272654 0.037 Uiso 1 1 calc R U . . .
C10A C -0.2258(3) 0.9542(3) 0.32605(19) 0.0314(6) Uani 1 1 d . . . . .
H10A H -0.294441 0.903122 0.319958 0.038 Uiso 1 1 calc R U . . .
C11A C -0.0927(3) 0.8788(3) 0.36302(18) 0.0248(5) Uani 1 1 d . . . . .
H11A H -0.071490 0.776169 0.382629 0.030 Uiso 1 1 calc R U . . .
C2B C 0.2001(3) 0.4470(2) 0.65249(15) 0.0185(4) Uani 1 1 d . . . . .
H2B H 0.144890 0.454792 0.604268 0.022 Uiso 1 1 calc R U . . .
C4B C 0.3811(3) 0.4448(2) 0.72156(15) 0.0170(4) Uani 1 1 d . . . . .
H4B H 0.478523 0.450803 0.729906 0.020 Uiso 1 1 calc R U . . .
C5B C 0.2530(3) 0.4162(2) 0.79712(15) 0.0166(4) Uani 1 1 d . . . . .
C6B C 0.2315(3) 0.3888(2) 0.90545(15) 0.0195(5) Uani 1 1 d . . . . .
C7B C 0.1230(3) 0.3134(3) 0.96985(17) 0.0260(5) Uani 1 1 d . . . . .
H7B H 0.057989 0.280440 0.944362 0.031 Uiso 1 1 calc R U . . .
C8B C 0.1098(3) 0.2863(3) 1.07189(17) 0.0315(6) Uani 1 1 d . . . . .
H8B H 0.035036 0.235188 1.115489 0.038 Uiso 1 1 calc R U . . .
C9B C 0.2031(3) 0.3323(3) 1.11005(17) 0.0328(6) Uani 1 1 d . . . . .
H9B H 0.194552 0.311771 1.179492 0.039 Uiso 1 1 calc R U . . .
C10B C 0.3102(3) 0.4093(3) 1.04651(18) 0.0332(6) Uani 1 1 d . . . . .
H10B H 0.373976 0.442881 1.072650 0.040 Uiso 1 1 calc R U . . .
C11B C 0.3244(3) 0.4373(3) 0.94459(17) 0.0271(5) Uani 1 1 d . . . . .
H11B H 0.398020 0.489964 0.901456 0.033 Uiso 1 1 calc R U . . .
N1A N 0.2604(2) 0.92791(19) 0.42146(13) 0.0175(4) Uani 1 1 d D . . . .
H1A H 0.258(3) 1.0168(19) 0.4099(19) 0.026 Uiso 1 1 d D U . . .
N1B N 0.1395(2) 0.4176(2) 0.75134(13) 0.0181(4) Uani 1 1 d D . . . .
H1B H 0.050(2) 0.398(3) 0.7781(18) 0.027 Uiso 1 1 d D U . . .
N3A N 0.3502(2) 0.69253(19) 0.46467(12) 0.0164(4) Uani 1 1 d . . . . .
N3B N 0.3466(2) 0.46351(18) 0.63122(12) 0.0160(4) Uani 1 1 d . . . . .
B B 0.7170(3) 0.6486(3) 0.6266(2) 0.0244(5) Uani 1 1 d D U . . .
F1 F 0.63118(17) 0.63114(15) 0.56716(10) 0.0293(3) Uani 1 1 d D U . . .
F2A F 0.7050(8) 0.7895(7) 0.6331(5) 0.0319(11) Uani 0.57 1 d D U P A 1
F3A F 0.8803(5) 0.5981(5) 0.5701(3) 0.0408(9) Uani 0.57 1 d D U P A 1
F4A F 0.6900(5) 0.5625(4) 0.7161(3) 0.0366(9) Uani 0.57 1 d D U P A 1
F2B F 0.6751(11) 0.8019(9) 0.6157(7) 0.0371(16) Uani 0.43 1 d D U P A 2
F3B F 0.8721(7) 0.5741(7) 0.6125(4) 0.0493(13) Uani 0.43 1 d D U P A 2
F4B F 0.6282(6) 0.6099(6) 0.7271(4) 0.0364(11) Uani 0.43 1 d D U P A 2
O1 O 0.8815(2) 0.2997(2) 0.85143(13) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.7052(3) 0.1618(2) 0.89878(16) 0.0316(5) Uani 1 1 d . . . . .
C12 C 0.7875(3) 0.2497(3) 0.83364(17) 0.0236(5) Uani 1 1 d . . . . .
H12 H 0.772356 0.275787 0.768360 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7176(4) 0.1217(4) 1.0019(2) 0.0480(8) Uani 1 1 d . . . . .
H13A H 0.790282 0.170017 1.010826 0.072 Uiso 1 1 calc R U . . .
H13B H 0.760045 0.015836 1.016999 0.072 Uiso 1 1 calc R U . . .
H13C H 0.610703 0.152327 1.046908 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6033(4) 0.1006(3) 0.8693(3) 0.0449(7) Uani 1 1 d . . . . .
H14A H 0.603184 0.139647 0.799603 0.067 Uiso 1 1 calc R U . . .
H14B H 0.493090 0.126649 0.911407 0.067 Uiso 1 1 calc R U . . .
H14C H 0.644927 -0.005695 0.877066 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9887(17) . ?
Cu N3B 1.9887(17) 2_666 ?
Cu N3A 1.9978(17) 2_666 ?
Cu N3A 1.9978(17) . ?
C2A N3A 1.318(3) . ?
C2A N1A 1.343(3) . ?
C2A H2A 0.9500 . ?
C4A C5A 1.366(3) . ?
C4A N3A 1.381(3) . ?
C4A H4A 0.9500 . ?
C5A N1A 1.379(3) . ?
C5A C6A 1.467(3) . ?
C6A C11A 1.389(3) . ?
C6A C7A 1.401(3) . ?
C7A C8A 1.388(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.387(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.392(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.388(3) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C2B N3B 1.321(3) . ?
C2B N1B 1.345(3) . ?
C2B H2B 0.9500 . ?
C4B C5B 1.369(3) . ?
C4B N3B 1.383(3) . ?
C4B H4B 0.9500 . ?
C5B N1B 1.379(3) . ?
C5B C6B 1.471(3) . ?
C6B C7B 1.391(3) . ?
C6B C11B 1.392(3) . ?
C7B C8B 1.396(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.371(4) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.388(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.392(3) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
N1A H1A 0.843(16) . ?
N1B H1B 0.841(17) . ?
B F3B 1.336(6) . ?
B F4A 1.354(5) . ?
B F2A 1.376(7) . ?
B F1 1.391(3) . ?
B F2B 1.411(9) . ?
B F3A 1.437(5) . ?
B F4B 1.440(6) . ?
O1 C12 1.225(3) . ?
N2 C12 1.327(3) . ?
N2 C14 1.456(3) . ?
N2 C13 1.466(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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 88.50(7) . 2_666 ?
N3B Cu N3A 91.50(7) 2_666 2_666 ?
N3B Cu N3A 91.50(7) . . ?
N3B Cu N3A 88.50(7) 2_666 . ?
N3A Cu N3A 180.0 2_666 . ?
N3A C2A N1A 110.83(19) . . ?
N3A C2A H2A 124.6 . . ?
N1A C2A H2A 124.6 . . ?
C5A C4A N3A 110.05(19) . . ?
C5A C4A H4A 125.0 . . ?
N3A C4A H4A 125.0 . . ?
C4A C5A N1A 104.75(18) . . ?
C4A C5A C6A 131.1(2) . . ?
N1A C5A C6A 124.11(18) . . ?
C11A C6A C7A 118.7(2) . . ?
C11A C6A C5A 119.52(19) . . ?
C7A C6A C5A 121.7(2) . . ?
C8A C7A C6A 120.1(2) . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C9A C8A C7A 120.8(2) . . ?
C9A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
C8A C9A C10A 119.3(2) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C11A C10A C9A 120.0(2) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C6A 121.1(2) . . ?
C10A C11A H11A 119.5 . . ?
C6A C11A H11A 119.5 . . ?
N3B C2B N1B 111.14(19) . . ?
N3B C2B H2B 124.4 . . ?
N1B C2B H2B 124.4 . . ?
C5B C4B N3B 109.39(19) . . ?
C5B C4B H4B 125.3 . . ?
N3B C4B H4B 125.3 . . ?
C4B C5B N1B 105.58(18) . . ?
C4B C5B C6B 129.9(2) . . ?
N1B C5B C6B 124.50(19) . . ?
C7B C6B C11B 119.0(2) . . ?
C7B C6B C5B 121.9(2) . . ?
C11B C6B C5B 119.1(2) . . ?
C6B C7B C8B 120.0(2) . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C9B C8B C7B 120.9(2) . . ?
C9B C8B H8B 119.6 . . ?
C7B C8B H8B 119.6 . . ?
C8B C9B C10B 119.5(2) . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B H9B 120.2 . . ?
C9B C10B C11B 120.1(2) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B H10B 119.9 . . ?
C10B C11B C6B 120.4(2) . . ?
C10B C11B H11B 119.8 . . ?
C6B C11B H11B 119.8 . . ?
C2A N1A C5A 108.53(18) . . ?
C2A N1A H1A 124.0(18) . . ?
C5A N1A H1A 127.5(18) . . ?
C2B N1B C5B 107.87(18) . . ?
C2B N1B H1B 124.1(18) . . ?
C5B N1B H1B 127.9(18) . . ?
C2A N3A C4A 105.84(17) . . ?
C2A N3A Cu 125.38(15) . . ?
C4A N3A Cu 128.55(14) . . ?
C2B N3B C4B 106.02(17) . . ?
C2B N3B Cu 129.98(14) . . ?
C4B N3B Cu 123.96(14) . . ?
F4A B F2A 113.5(4) . . ?
F3B B F1 117.6(3) . . ?
F4A B F1 110.5(3) . . ?
F2A B F1 116.5(3) . . ?
F3B B F2B 119.3(5) . . ?
F1 B F2B 100.3(4) . . ?
F4A B F3A 110.4(3) . . ?
F2A B F3A 103.4(4) . . ?
F1 B F3A 101.5(3) . . ?
F3B B F4B 110.6(4) . . ?
F1 B F4B 104.9(3) . . ?
F2B B F4B 102.1(5) . . ?
C12 N2 C14 121.0(2) . . ?
C12 N2 C13 120.5(2) . . ?
C14 N2 C13 118.5(2) . . ?
O1 C12 N2 124.9(2) . . ?
O1 C12 H12 117.6 . . ?
N2 C12 H12 117.6 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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 0.843(16) 1.954(19) 2.786(7) 169(3) 2_676 yes
N1A H1A F2B^b 0.843(16) 1.98(2) 2.789(9) 162(3) 2_676 yes
N1B H1B O1 0.841(17) 1.958(18) 2.776(3) 164(2) 1_455 yes

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.068

# start Validation Reply Form
_vrf_PLAT911_10                  
;
RESPONSE: Most of those discordant reflections with error/esd > 10 have 
been removed from the least-squares refinement.
;
_vrf_PLAT301_10                  
;
RESPONSE: The tetrafluoroborate ion is disordered involving a rotation 
about the axis of the B-F1(Cu) bond. This operation leads to three of 
the four fluorine atoms (F2, F3, F4) having two site occupancies 
(57:43) as calculated after detailed refinement.
;
_vrf_PLAT380_10                  
;
RESPONSE: The correct AFIX 137 has been used for the CH3 moieties of 
the DMF solvent molecule.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/dimethylformamide/diethyl ether/n-hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13
_database_code_depnum_ccdc_archive 'CCDC 2342319'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 1.85(C4 H8 O2)'
_chemical_formula_sum            'C43.40 H46.80 B2 Cu F8 N8 O3.70'
_chemical_formula_weight         976.85

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2398(7)
_cell_length_b                   9.9904(9)
_cell_length_c                   12.6976(12)
_cell_angle_alpha                78.043(8)
_cell_angle_beta                 85.634(7)
_cell_angle_gamma                73.908(7)
_cell_volume                     1101.53(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1730
_cell_measurement_theta_min      3.3910
_cell_measurement_theta_max      22.8790

_exptl_crystal_description       prism
_exptl_crystal_colour            violet-pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.582
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7525
_exptl_absorpt_correction_T_max  1.0000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            8689
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3848
_reflns_number_gt                2464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1466P)²+2.1284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3848
_refine_ls_number_parameters     367
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2690
_refine_ls_wR_factor_gt          0.2293
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.000000 0.500000 0.000000 0.0455(4) Uani 1 2 d S . P . .
N1A N 0.2440(5) 0.1247(5) -0.0856(4) 0.0423(13) Uani 1 1 d D . . . .
H1A H 0.257(8) 0.036(3) -0.082(6) 0.063 Uiso 1 1 d D U . . .
C2A C 0.1202(7) 0.2122(6) -0.0500(6) 0.0453(16) Uani 1 1 d . . . . .
H2A H 0.027102 0.189622 -0.030973 0.054 Uiso 1 1 calc R U . . .
N3A N 0.1464(5) 0.3334(5) -0.0455(4) 0.0442(13) Uani 1 1 d . . . . .
C4A C 0.2944(6) 0.3221(6) -0.0781(5) 0.0396(15) Uani 1 1 d . . . . .
H4A H 0.345142 0.393795 -0.082493 0.048 Uiso 1 1 calc R U . . .
C5A C 0.3564(6) 0.1914(5) -0.1031(5) 0.0358(13) Uani 1 1 d . . . . .
C6A C 0.5094(6) 0.1259(5) -0.1386(4) 0.0310(12) Uani 1 1 d . . . . .
C7A C 0.5539(7) -0.0127(6) -0.1514(6) 0.0508(17) Uani 1 1 d . . . . .
H7A H 0.483529 -0.068077 -0.139028 0.061 Uiso 1 1 calc R U . . .
C8A C 0.7005(8) -0.0723(8) -0.1820(7) 0.068(2) Uani 1 1 d . . . . .
H8A H 0.728895 -0.167944 -0.191847 0.082 Uiso 1 1 calc R U . . .
C9A C 0.8061(7) 0.0040(7) -0.1986(5) 0.0496(17) Uani 1 1 d . . . . .
H9A H 0.906947 -0.037890 -0.219118 0.060 Uiso 1 1 calc R U . . .
C10A C 0.7627(7) 0.1397(7) -0.1850(6) 0.0565(19) Uani 1 1 d . . . . .
H10A H 0.833933 0.194189 -0.196217 0.068 Uiso 1 1 calc R U . . .
C11A C 0.6166(8) 0.2011(7) -0.1550(7) 0.062(2) Uani 1 1 d . . . . .
H11A H 0.589254 0.296789 -0.145367 0.074 Uiso 1 1 calc R U . . .
N1B N 0.2420(9) 0.4278(8) 0.2753(7) 0.082(2) Uani 1 1 d D . . . .
H1B H 0.324(5) 0.434(7) 0.299(9) 0.122 Uiso 1 1 d D U . . .
C2B C 0.2224(10) 0.4712(8) 0.1682(8) 0.068(2) Uani 1 1 d . . . . .
H2B H 0.290422 0.508958 0.118956 0.082 Uiso 1 1 calc R U . . .
N3B N 0.0964(6) 0.4537(5) 0.1425(5) 0.0472(14) Uani 1 1 d . . . . .
C4B C 0.0338(8) 0.3956(7) 0.2360(6) 0.0552(19) Uani 1 1 d . . . . .
H4B H -0.059587 0.372042 0.241117 0.066 Uiso 1 1 calc R U . . .
C5B C 0.1233(9) 0.3767(7) 0.3192(7) 0.064(2) Uani 1 1 d D . . . .
C6B C 0.0995(12) 0.3189(12) 0.4349(9) 0.072(3) Uani 0.74 1 d DG U P A 1
C7B C 0.1790(15) 0.3387(13) 0.5163(13) 0.092(5) Uani 0.74 1 d G U P A 1
H7B H 0.242221 0.401170 0.500208 0.110 Uiso 0.74 1 calc R U P A 1
C8B C 0.1661(17) 0.2673(16) 0.6214(11) 0.092(5) Uani 0.74 1 d G U P A 1
H8B H 0.220521 0.280871 0.677090 0.110 Uiso 0.74 1 calc R U P A 1
C9B C 0.0737(15) 0.1759(16) 0.6450(7) 0.113(5) Uani 0.74 1 d G U P A 1
H9B H 0.064892 0.127094 0.716808 0.136 Uiso 0.74 1 calc R U P A 1
C10B C -0.0059(11) 0.1560(13) 0.5635(8) 0.109(6) Uani 0.74 1 d G U P A 1
H10B H -0.069039 0.093615 0.579644 0.130 Uiso 0.74 1 calc R U P A 1
C11B C 0.0070(10) 0.2275(12) 0.4584(7) 0.084(4) Uani 0.74 1 d G U P A 1
H11B H -0.047341 0.213913 0.402762 0.101 Uiso 0.74 1 calc R U P A 1
C6C C 0.116(4) 0.284(4) 0.433(2) 0.080(7) Uani 0.26 1 d DG U P A 2
C7C C 0.141(6) 0.358(4) 0.509(4) 0.085(7) Uani 0.26 1 d G U P A 2
H7C H 0.162900 0.447140 0.485284 0.102 Uiso 0.26 1 calc R U P A 2
C8C C 0.135(6) 0.301(5) 0.618(3) 0.103(7) Uani 0.26 1 d G U P A 2
H8C H 0.152657 0.351409 0.669333 0.124 Uiso 0.26 1 calc R U P A 2
C9C C 0.104(5) 0.170(5) 0.6520(19) 0.115(7) Uani 0.26 1 d G U P A 2
H9C H 0.099761 0.131472 0.726735 0.139 Uiso 0.26 1 calc R U P A 2
C10C C 0.079(4) 0.097(4) 0.577(2) 0.108(8) Uani 0.26 1 d G U P A 2
H10C H 0.057107 0.007265 0.600088 0.129 Uiso 0.26 1 calc R U P A 2
C11C C 0.085(3) 0.153(4) 0.467(2) 0.082(6) Uani 0.26 1 d G U P A 2
H11C H 0.067349 0.102995 0.416037 0.098 Uiso 0.26 1 calc R U P A 2
B B 0.2699(7) 0.7259(6) -0.1220(6) 0.0470(19) Uani 1 1 d D . . . .
F1 F 0.1784(4) 0.6465(4) -0.0656(4) 0.0625(12) Uani 1 1 d . U . . .
F2A F 0.1992(19) 0.8591(13) -0.0948(18) 0.057(3) Uani 0.5 1 d D U P B 1
F3A F 0.4201(12) 0.675(2) -0.1082(11) 0.082(4) Uani 0.5 1 d D U P B 1
F4A F 0.2268(12) 0.7606(12) -0.2322(8) 0.075(3) Uani 0.5 1 d D U P B 1
F2B F 0.232(2) 0.8668(13) -0.1141(19) 0.065(4) Uani 0.5 1 d D U P B 2
F3B F 0.4059(12) 0.669(2) -0.0667(10) 0.077(3) Uani 0.5 1 d D U P B 2
F4B F 0.2896(13) 0.6991(13) -0.2227(8) 0.078(3) Uani 0.5 1 d D U P B 2
O1 O 0.4429(12) 0.4984(14) 0.3995(9) 0.142(4) Uani 0.85 1 d . U P . .
C12 C 0.590(2) 0.422(2) 0.4294(13) 0.143(6) Uani 0.85 1 d . U P . .
H12A H 0.660113 0.480873 0.400291 0.171 Uiso 0.85 1 calc R U P . .
H12B H 0.620240 0.335410 0.397833 0.171 Uiso 0.85 1 calc R U P . .
C13 C 0.6038(19) 0.379(2) 0.5537(14) 0.146(6) Uani 0.85 1 d . U P . .
H13A H 0.540392 0.314359 0.582513 0.175 Uiso 0.85 1 calc R U P . .
H13B H 0.709625 0.328905 0.572640 0.175 Uiso 0.85 1 calc R U P . .
O2 O 0.5332(11) 0.1332(10) 0.4777(7) 0.135(3) Uani 1 1 d . . . . .
C14 C 0.5110(18) 0.0666(17) 0.3931(12) 0.145(6) Uani 1 1 d . . . . .
H14A H 0.610016 0.012952 0.368005 0.174 Uiso 1 1 calc R U . . .
H14B H 0.463474 0.140471 0.331718 0.174 Uiso 1 1 calc R U . . .
C15 C 0.5871(19) 0.0331(16) 0.5702(12) 0.138(5) Uani 1 1 d . . . . .
H15A H 0.592277 0.083224 0.628832 0.166 Uiso 1 1 calc R U . . .
H15B H 0.690527 -0.022773 0.555433 0.166 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.988(6) . ?
Cu N3B 1.988(6) 2_565 ?
Cu N3A 1.991(4) 2_565 ?
Cu N3A 1.991(4) . ?
N1A C2A 1.344(7) . ?
N1A C5A 1.364(7) . ?
N1A H1A 0.85(2) . ?
C2A N3A 1.312(7) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.379(7) . ?
C4A C5A 1.364(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.464(7) . ?
C6A C7A 1.371(8) . ?
C6A C11A 1.380(8) . ?
C7A C8A 1.382(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.376(10) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.347(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.379(9) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
N1B C2B 1.349(12) . ?
N1B C5B 1.369(10) . ?
N1B H1B 0.85(2) . ?
C2B N3B 1.298(9) . ?
C2B H2B 0.9500 . ?
N3B C4B 1.369(9) . ?
C4B C5B 1.341(11) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.487(13) . ?
C5B C6C 1.56(2) . ?
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 1.349(10) . ?
B F3B 1.403(12) . ?
B F3A 1.351(12) . ?
B F4A 1.430(11) . ?
B F2B 1.376(12) . ?
B F1 1.379(8) . ?
B F2A 1.411(12) . ?
O1 C12 1.40(2) . ?
O1 C13 1.414(17) 2_666 ?
C12 C13 1.55(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O2 C15 1.397(14) . ?
O2 C14 1.429(14) . ?
C14 C15 1.509(18) 2_656 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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_565 ?
N3B Cu N3A 88.9(2) . 2_565 ?
N3B Cu N3A 91.1(2) 2_565 2_565 ?
N3B Cu N3A 91.1(2) . . ?
N3B Cu N3A 88.9(2) 2_565 . ?
N3A Cu N3A 180.0 2_565 . ?
C2A N1A C5A 108.7(5) . . ?
C2A N1A H1A 125(5) . . ?
C5A N1A H1A 124(5) . . ?
N3A C2A N1A 110.2(5) . . ?
N3A C2A H2A 124.9 . . ?
N1A C2A H2A 124.9 . . ?
C2A N3A C4A 106.5(4) . . ?
C2A N3A Cu 126.4(4) . . ?
C4A N3A Cu 127.1(4) . . ?
C5A C4A N3A 109.2(5) . . ?
C5A C4A H4A 125.4 . . ?
N3A C4A H4A 125.4 . . ?
N1A C5A C4A 105.4(5) . . ?
N1A C5A C6A 123.9(5) . . ?
C4A C5A C6A 130.7(5) . . ?
C7A C6A C11A 117.6(5) . . ?
C7A C6A C5A 122.0(5) . . ?
C11A C6A C5A 120.3(5) . . ?
C6A C7A C8A 120.5(6) . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A H7A 119.8 . . ?
C9A C8A C7A 121.3(6) . . ?
C9A C8A H8A 119.3 . . ?
C7A C8A H8A 119.3 . . ?
C10A C9A C8A 118.1(6) . . ?
C10A C9A H9A 120.9 . . ?
C8A C9A H9A 120.9 . . ?
C9A C10A C11A 121.2(6) . . ?
C9A C10A H10A 119.4 . . ?
C11A C10A H10A 119.4 . . ?
C10A C11A C6A 121.2(6) . . ?
C10A C11A H11A 119.4 . . ?
C6A C11A H11A 119.4 . . ?
C2B N1B C5B 108.5(7) . . ?
C2B N1B H1B 116(8) . . ?
C5B N1B H1B 136(8) . . ?
N3B C2B N1B 109.8(7) . . ?
N3B C2B H2B 125.1 . . ?
N1B C2B H2B 125.1 . . ?
C2B N3B C4B 106.6(7) . . ?
C2B N3B Cu 129.9(5) . . ?
C4B N3B Cu 123.5(5) . . ?
C5B C4B N3B 110.3(7) . . ?
C5B C4B H4B 124.9 . . ?
N3B C4B H4B 124.9 . . ?
C4B C5B N1B 104.8(7) . . ?
C4B C5B C6B 128.8(8) . . ?
N1B C5B C6B 126.4(9) . . ?
C4B C5B C6C 127.4(15) . . ?
N1B C5B C6C 126.2(15) . . ?
C7B C6B C11B 120.0 . . ?
C7B C6B C5B 122.7(8) . . ?
C11B C6B C5B 116.9(8) . . ?
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 108(3) . . ?
C11C C6C C5B 132(3) . . ?
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 . . ?
F4B B F3B 109.7(9) . . ?
F3A B F4A 113.7(9) . . ?
F4B B F2B 116.0(12) . . ?
F3B B F2B 103.1(14) . . ?
F4B B F1 107.9(7) . . ?
F3B B F1 102.8(9) . . ?
F3A B F1 117.8(9) . . ?
F4A B F1 107.2(7) . . ?
F2B B F1 116.2(8) . . ?
F3A B F2A 117.5(13) . . ?
F4A B F2A 97.8(11) . . ?
F1 B F2A 100.1(7) . . ?
C12 O1 C13 110.4(11) . 2_666 ?
O1 C12 C13 111.3(12) . . ?
O1 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
O1 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
O1 C13 C12 110.2(17) 2_666 . ?
O1 C13 H13A 109.6 2_666 . ?
C12 C13 H13A 109.6 . . ?
O1 C13 H13B 109.6 2_666 . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 O2 C14 111.5(12) . . ?
O2 C14 C15 111.7(12) . 2_656 ?
O2 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 2_656 . ?
O2 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 2_656 . ?
H14A C14 H14B 107.9 . . ?
O2 C15 C14 112.4(13) . 2_656 ?
O2 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 2_656 . ?
O2 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 2_656 . ?
H15A C15 H15B 107.9 . . ?

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 0.85(2) 2.02(4) 2.823(13) 156(7) 1_545 yes
N1A H1A F2B^b 0.85(2) 1.89(4) 2.707(13) 159(7) 1_545 yes
N1B H1B O1 0.85(2) 2.06(4) 2.840(11) 153(8) . yes

_refine_diff_density_max         0.895
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.110


# start Validation Reply Form
_vrf_PLAT084_13                  
;
RESPONSE: Several crystals of the title compound were carefully tested on 
the X-rays at 100K. The diffraction quality of the crystals has proven to 
be moderate and structure determination was eventually carried out by means 
of the best data set collected.
;
_vrf_PLAT215_13                  
;
RESPONSE: The structure exhibits disorder. In particular, the tetrafluoroborate 
ion is disordered involving a rotation about the axis of the B-F1(Cu) bond. 
This operation leads to three of the four F-atoms (F2, F3, F4) having two site 
occupancies (50:50). In addition, the phenyl ring of one ligand is positionally 
disordered with a 74:26 domain ratio.
;
_vrf_PLAT077_13                  
;
RESPONSE: One of the two crystallization 1,4-dioxane molecules is  
disordered and has been modelled with partial occupancy (85/100) after detailed 
refinement.
;
_vrf_PLAT911_13                  
;
RESPONSE: Most of those discordant reflections with a high error/esd value 
have been removed from the least-squares refinement.
;
_vrf_PLAT933_13                  
;
RESPONSE: See comment above for PLAT911 Alert.
;
# end Validation Reply Form




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,4-dioxane/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16
_database_code_depnum_ccdc_archive 'CCDC 2342322'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 0.70(C6 H14 O)'
_chemical_formula_sum            'C40.20 H41.80 B2 Cu F8 N8 O0.70'
_chemical_formula_weight         885.37

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7016(6)
_cell_length_b                   9.8158(8)
_cell_length_c                   12.9608(14)
_cell_angle_alpha                96.464(8)
_cell_angle_beta                 96.268(8)
_cell_angle_gamma                106.150(7)
_cell_volume                     1045.07(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2212
_cell_measurement_theta_min      3.5970
_cell_measurement_theta_max      26.7740

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.600
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_T_max  1.0000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            3674
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3674
_reflns_number_gt                3069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+4.7851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3674
_refine_ls_number_parameters     294
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2269
_refine_ls_wR_factor_gt          0.2155
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 1.000000 0.0168(3) Uani 1 2 d S . P . .
N1A N 0.1168(6) -0.0733(6) 0.7614(4) 0.0235(12) Uani 1 1 d D . . . .
H1A H 0.014(3) -0.110(8) 0.744(6) 0.035 Uiso 1 1 d D U . . .
C2A C 0.1831(7) -0.0573(7) 0.8619(5) 0.0215(13) Uani 1 1 d . . . . .
H2A H 0.123236 -0.075678 0.918525 0.026 Uiso 1 1 calc R U . . .
N3A N 0.3418(6) -0.0130(5) 0.8720(4) 0.0187(11) Uani 1 1 d . . . . .
C4A C 0.3781(8) 0.0010(7) 0.7715(5) 0.0263(15) Uani 1 1 d . . . . .
H4A H 0.484259 0.031956 0.754057 0.032 Uiso 1 1 calc R U . . .
C5A C 0.2389(8) -0.0363(8) 0.7012(5) 0.0262(15) Uani 1 1 d . . . . .
C6A C 0.2089(6) -0.0495(6) 0.5860(4) 0.0361(16) Uani 1 1 d G . . . .
C7A C 0.0752(7) -0.1514(6) 0.5292(4) 0.058(2) Uani 1 1 d G . . . .
H7A H -0.000300 -0.211979 0.564407 0.070 Uiso 1 1 calc R U . . .
C8A C 0.0508(8) -0.1655(7) 0.4212(4) 0.065(3) Uani 1 1 d G . . . .
H8A H -0.041440 -0.235797 0.382004 0.078 Uiso 1 1 calc R U . . .
C9A C 0.1602(8) -0.0777(8) 0.3701(4) 0.061(2) Uani 1 1 d G . . . .
H9A H 0.143406 -0.087461 0.295676 0.074 Uiso 1 1 calc R U . . .
C10A C 0.2939(7) 0.0241(8) 0.4270(4) 0.074(3) Uani 1 1 d G U . . .
H10A H 0.369392 0.084695 0.391752 0.088 Uiso 1 1 calc R U . . .
C11A C 0.3183(7) 0.0382(8) 0.5349(4) 0.064(3) Uani 1 1 d G U . . .
H11A H 0.410533 0.108515 0.574156 0.076 Uiso 1 1 calc R U . . .
N1B N 0.7450(6) 0.3924(5) 0.9277(4) 0.0192(11) Uani 1 1 d D . . . .
H1B H 0.762(9) 0.483(3) 0.928(6) 0.029 Uiso 1 1 d D U . . .
C2B C 0.6242(7) 0.3001(7) 0.9631(5) 0.0201(13) Uani 1 1 d . . . . .
H2B H 0.534241 0.322991 0.987881 0.024 Uiso 1 1 calc R U . . .
N3B N 0.6489(6) 0.1732(5) 0.9585(4) 0.0175(11) Uani 1 1 d . . . . .
C4B C 0.7893(7) 0.1844(6) 0.9177(5) 0.0195(13) Uani 1 1 d . . . . .
H4B H 0.836133 0.108608 0.905029 0.023 Uiso 1 1 calc R U . . .
C5B C 0.8522(7) 0.3213(7) 0.8980(5) 0.0198(13) Uani 1 1 d . . . . .
C6B C 1.0018(7) 0.3883(7) 0.8572(5) 0.0197(13) Uani 1 1 d . . . . .
C7B C 1.0280(8) 0.5198(7) 0.8189(5) 0.0262(15) Uani 1 1 d . . . . .
H7B H 0.947353 0.568130 0.819283 0.031 Uiso 1 1 calc R U . . .
C8B C 1.1692(8) 0.5795(8) 0.7808(6) 0.0315(16) Uani 1 1 d . . . . .
H8B H 1.186449 0.669287 0.756080 0.038 Uiso 1 1 calc R U . . .
C9B C 1.2861(8) 0.5085(8) 0.7786(6) 0.0326(17) Uani 1 1 d . . . . .
H9B H 1.383468 0.549704 0.752128 0.039 Uiso 1 1 calc R U . . .
C10B C 1.2621(8) 0.3787(8) 0.8144(6) 0.0286(15) Uani 1 1 d . . . . .
H10B H 1.341792 0.329644 0.811452 0.034 Uiso 1 1 calc R U . . .
C11B C 1.1213(8) 0.3192(7) 0.8550(5) 0.0235(14) Uani 1 1 d . . . . .
H11B H 1.106495 0.230777 0.881437 0.028 Uiso 1 1 calc R U . . .
B B 0.7328(9) -0.2122(8) 0.8699(6) 0.0231(15) Uani 1 1 d . . . . .
F1 F 0.6041(5) -0.1571(4) 0.8751(4) 0.0362(10) Uani 1 1 d . . . . .
F2 F 0.7837(6) -0.2103(7) 0.7722(4) 0.0631(16) Uani 1 1 d . . . . .
F3 F 0.6843(5) -0.3522(4) 0.8910(4) 0.0409(11) Uani 1 1 d . . . . .
F4 F 0.8617(4) -0.1321(4) 0.9453(3) 0.0326(9) Uani 1 1 d . . . . .
O O 0.527(2) 0.557(2) 0.5325(16) 0.083(5) Uani 0.35 1 d D U P C .
C12 C 0.606(2) 0.3915(18) 0.6471(12) 0.081(5) Uani 0.7 1 d D U P C .
H12A H 0.684246 0.337452 0.655557 0.122 Uiso 0.7 1 calc R U P . .
H12B H 0.496329 0.327395 0.645338 0.122 Uiso 0.7 1 calc R U P . .
H12C H 0.629264 0.469434 0.706274 0.122 Uiso 0.7 1 calc R U P . .
C13 C 0.6166(17) 0.4540(18) 0.5454(13) 0.086(4) Uani 0.7 1 d D U P . .
H13A H 0.569219 0.372128 0.486960 0.129 Uiso 0.35 1 calc R U P A 1
H13B H 0.719642 0.530473 0.574928 0.129 Uiso 0.35 1 calc R U P B 2
C14A C 0.789(3) 0.509(3) 0.538(3) 0.065(6) Uani 0.35 1 d D U P C 1
H14A H 0.832757 0.428005 0.523283 0.097 Uiso 0.35 1 calc R U P C 1
H14B H 0.846052 0.567281 0.604902 0.097 Uiso 0.35 1 calc R U P C 1
H14C H 0.803179 0.567394 0.481661 0.097 Uiso 0.35 1 calc R U P C 1
C14B C 0.697(4) 0.377(3) 0.476(3) 0.079(7) Uani 0.35 1 d D U P C 2
H14D H 0.742736 0.314117 0.515142 0.118 Uiso 0.35 1 calc R U P C 2
H14E H 0.783149 0.446067 0.450399 0.118 Uiso 0.35 1 calc R U P C 2
H14F H 0.617588 0.319109 0.416550 0.118 Uiso 0.35 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.998(5) 2_657 ?
Cu N3B 1.998(5) . ?
Cu N3A 2.005(5) . ?
Cu N3A 2.005(5) 2_657 ?
N1A C2A 1.340(8) . ?
N1A C5A 1.378(9) . ?
N1A H1A 0.86(2) . ?
C2A N3A 1.315(8) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.385(8) . ?
C4A C5A 1.367(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.472(8) . ?
C6A C7A 1.377(4) . ?
C6A C11A 1.377(4) . ?
C7A C8A 1.377(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.377(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.377(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.377(4) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
N1B C2B 1.343(8) . ?
N1B C5B 1.373(8) . ?
N1B H1B 0.86(2) . ?
C2B N3B 1.318(8) . ?
C2B H2B 0.9500 . ?
N3B C4B 1.364(8) . ?
C4B C5B 1.368(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.469(9) . ?
C6B C11B 1.391(9) . ?
C6B C7B 1.403(9) . ?
C7B C8B 1.376(9) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.385(10) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.374(10) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.389(9) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
B F1 1.377(8) . ?
B F2 1.386(9) . ?
B F4 1.388(9) . ?
B F3 1.389(9) . ?
O O 1.26(4) 2_666 ?
O C13 1.454(10) . ?
O C13 1.487(10) 2_666 ?
C12 C13 1.516(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14A 1.46(2) . ?
C13 C14B 1.46(2) . ?
C13 H13A 1.0000 . ?
C13 H13B 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?

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_657 . ?
N3B Cu N3A 90.8(2) 2_657 . ?
N3B Cu N3A 89.2(2) . . ?
N3B Cu N3A 89.2(2) 2_657 2_657 ?
N3B Cu N3A 90.8(2) . 2_657 ?
N3A Cu N3A 180.0 . 2_657 ?
C2A N1A C5A 108.7(5) . . ?
C2A N1A H1A 119(5) . . ?
C5A N1A H1A 132(5) . . ?
N3A C2A N1A 111.1(5) . . ?
N3A C2A H2A 124.5 . . ?
N1A C2A H2A 124.5 . . ?
C2A N3A C4A 105.6(5) . . ?
C2A N3A Cu 127.5(4) . . ?
C4A N3A Cu 126.2(4) . . ?
C5A C4A N3A 110.2(6) . . ?
C5A C4A H4A 124.9 . . ?
N3A C4A H4A 124.9 . . ?
C4A C5A N1A 104.5(6) . . ?
C4A C5A C6A 132.4(6) . . ?
N1A C5A C6A 123.0(6) . . ?
C7A C6A C11A 120.0 . . ?
C7A C6A C5A 120.5(4) . . ?
C11A C6A C5A 119.4(4) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C6A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C6A C11A H11A 120.0 . . ?
C2B N1B C5B 108.6(5) . . ?
C2B N1B H1B 128(5) . . ?
C5B N1B H1B 123(5) . . ?
N3B C2B N1B 110.0(5) . . ?
N3B C2B H2B 125.0 . . ?
N1B C2B H2B 125.0 . . ?
C2B N3B C4B 106.9(5) . . ?
C2B N3B Cu 124.8(4) . . ?
C4B N3B Cu 128.3(4) . . ?
N3B C4B C5B 109.6(5) . . ?
N3B C4B H4B 125.2 . . ?
C5B C4B H4B 125.2 . . ?
C4B C5B N1B 104.9(5) . . ?
C4B C5B C6B 130.8(6) . . ?
N1B C5B C6B 124.3(6) . . ?
C11B C6B C7B 118.5(6) . . ?
C11B C6B C5B 119.4(6) . . ?
C7B C6B C5B 122.1(6) . . ?
C8B C7B C6B 120.7(6) . . ?
C8B C7B H7B 119.6 . . ?
C6B C7B H7B 119.6 . . ?
C7B C8B C9B 119.9(7) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B C8B 120.3(7) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C9B C10B C11B 120.1(6) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C6B 120.5(6) . . ?
C10B C11B H11B 119.8 . . ?
C6B C11B H11B 119.8 . . ?
F1 B F2 111.9(6) . . ?
F1 B F4 109.6(6) . . ?
F2 B F4 108.5(5) . . ?
F1 B F3 107.8(5) . . ?
F2 B F3 109.9(6) . . ?
F4 B F3 109.0(6) . . ?
O O C13 65.9(10) 2_666 . ?
O O C13 63.3(10) 2_666 2_666 ?
C13 O C13 129.2(16) . 2_666 ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O C13 C14A 114.4(18) . . ?
O C13 C14B 135(2) . . ?
O C13 C12 114.8(15) . . ?
C14A C13 C12 106.5(16) . . ?
C14B C13 C12 109.7(17) . . ?
O C13 H13A 106.9 . . ?
C14A C13 H13A 106.9 . . ?
C12 C13 H13A 106.9 . . ?
O C13 H13B 93.0 . . ?
C14B C13 H13B 93.0 . . ?
C12 C13 H13B 93.0 . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?

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 0.86(2) 2.06(4) 2.862(7) 155(7) 1_455 yes
N1B H1B F3 0.86(2) 2.00(4) 2.782(6) 150(7) 1_565 yes

_refine_diff_density_max         1.339
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.130


# start Validation Reply Form
_vrf_PLAT413_16                  
;
RESPONSE: This short contact comprises the H-atoms of a phenyl ring of 
the ligand and a disordered diisopropyl ether solvent molecule of the 
structure.
;
_vrf_PLAT077_16                  
;
RESPONSE: The structure contains a diisopropyl ether solvent molecule 
(s.o.f.=70%) disordered about an inversion center.
;
_vrf_PLAT341_16                  
;
RESPONSE: Several crystals of the title compound were carefully 
tested on the X-rays and structure determination was eventually carried 
out by means of the best data set collected. 
The structure was refined as a non-merohedral twin (32:68) and the 
quality of the final analysis is certainly not as good as from an 
equivalent single crystal.
;
_vrf_PLAT911_16                  
;
RESPONSE: Those discordant reflections with a high error/esd value have 
been removed from the refinement.
;
_vrf_PLAT933_16                  
;
RESPONSE: See relevant comment above for PLAT911 Alert.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Nitromethane/diisopropyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14
_database_code_depnum_ccdc_archive 'CCDC 2342320'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 B2 Cu F8 N8, 0.86(C4 H8 O2)'
_chemical_formula_sum            'C39.44 H38.88 B2 Cu F8 N8 O1.72'
_chemical_formula_weight         889.62

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6393(5)
_cell_length_b                   9.7696(6)
_cell_length_c                   12.8911(8)
_cell_angle_alpha                99.164(5)
_cell_angle_beta                 93.555(5)
_cell_angle_gamma                106.361(6)
_cell_volume                     1024.08(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2911
_cell_measurement_theta_min      4.1980
_cell_measurement_theta_max      28.9530

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_T_min  0.9479
_exptl_absorpt_correction_T_max  1.0000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            6976
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.284
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3594
_reflns_number_gt                3198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+2.3939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3594
_refine_ls_number_parameters     282
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1438
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.000000 0.500000 0.0148(2) Uani 1 2 d S . P . .
C2A C 0.6308(4) 0.3012(4) 0.4658(3) 0.0181(7) Uani 1 1 d . . . . .
H2A H 0.540647 0.326076 0.492940 0.022 Uiso 1 1 calc R U . . .
C2B C 0.8120(4) 0.0646(4) 0.6389(3) 0.0198(7) Uani 1 1 d . . . . .
H2B H 0.875007 0.089080 0.583011 0.024 Uiso 1 1 calc R U . . .
C4A C 0.7982(4) 0.1828(4) 0.4168(3) 0.0178(7) Uani 1 1 d . . . . .
H4A H 0.846227 0.106367 0.403045 0.021 Uiso 1 1 calc R U . . .
C4B C 0.6112(4) -0.0069(4) 0.7282(3) 0.0227(8) Uani 1 1 d . . . . .
H4B H 0.503850 -0.043094 0.745636 0.027 Uiso 1 1 calc R U . . .
C5A C 0.8617(4) 0.3197(3) 0.3966(3) 0.0160(7) Uani 1 1 d . . . . .
C5B C 0.7478(4) 0.0319(4) 0.7973(3) 0.0228(8) Uani 1 1 d . . . . .
C6A C 1.0115(4) 0.3846(3) 0.3521(3) 0.0167(7) Uani 1 1 d . . . . .
C6B C 0.7735(5) 0.0369(5) 0.9119(3) 0.0324(9) Uani 1 1 d . . . . .
C7A C 1.0355(5) 0.5135(4) 0.3120(3) 0.0235(8) Uani 1 1 d . . . . .
H7A H 0.953801 0.561334 0.313670 0.028 Uiso 1 1 calc R U . . .
C7B C 0.9033(6) 0.1448(5) 0.9734(4) 0.0453(11) Uani 1 1 d . . . . .
H7B H 0.975492 0.213390 0.940786 0.054 Uiso 1 1 calc R U . . .
C8A C 1.1777(5) 0.5708(4) 0.2700(3) 0.0283(9) Uani 1 1 d . . . . .
H8A H 1.193038 0.658198 0.243124 0.034 Uiso 1 1 calc R U . . .
C8B C 0.9272(8) 0.1524(7) 1.0818(4) 0.0600(15) Uani 1 1 d . . . . .
H8B H 1.016329 0.225316 1.123079 0.072 Uiso 1 1 calc R U . . .
C9A C 1.2979(5) 0.5027(4) 0.2667(3) 0.0256(8) Uani 1 1 d . . . . .
H9A H 1.395310 0.542964 0.237665 0.031 Uiso 1 1 calc R U . . .
C9B C 0.8217(7) 0.0542(8) 1.1293(4) 0.0643(16) Uani 1 1 d . . . . .
H9B H 0.837722 0.059231 1.203575 0.077 Uiso 1 1 calc R U . . .
C10A C 1.2755(4) 0.3748(4) 0.3063(3) 0.0245(8) Uani 1 1 d . . . . .
H10A H 1.357284 0.327013 0.303590 0.029 Uiso 1 1 calc R U . . .
C10B C 0.6937(7) -0.0509(9) 1.0696(4) 0.0693(18) Uani 1 1 d . . . . .
H10B H 0.620986 -0.118518 1.102679 0.083 Uiso 1 1 calc R U . . .
C11A C 1.1344(4) 0.3174(4) 0.3494(3) 0.0202(7) Uani 1 1 d . . . . .
H11A H 1.120767 0.231114 0.377579 0.024 Uiso 1 1 calc R U . . .
C11B C 0.6692(6) -0.0594(7) 0.9600(4) 0.0557(15) Uani 1 1 d . . . . .
H11B H 0.579716 -0.132433 0.919129 0.067 Uiso 1 1 calc R U . . .
N1A N 0.7519(3) 0.3918(3) 0.4279(2) 0.0178(6) Uani 1 1 d D . . . .
H1A H 0.755(5) 0.479(2) 0.427(3) 0.027 Uiso 1 1 d D U . . .
N1B N 0.8735(3) 0.0767(3) 0.7386(2) 0.0203(6) Uani 1 1 d D . . . .
H1B H 0.973(3) 0.106(4) 0.760(3) 0.030 Uiso 1 1 d D U . . .
N3A N 0.6543(3) 0.1722(3) 0.4601(2) 0.0173(6) Uani 1 1 d . . . . .
N3B N 0.6519(3) 0.0140(3) 0.6282(2) 0.0172(6) Uani 1 1 d . . . . .
B B 0.2653(5) 0.2220(4) 0.6323(3) 0.0183(8) Uani 1 1 d . . . . .
F1 F 0.3927(2) 0.1617(2) 0.63012(18) 0.0275(5) Uani 1 1 d . . . . .
F2 F 0.3201(3) 0.3602(2) 0.6087(2) 0.0379(6) Uani 1 1 d . . . . .
F3 F 0.2080(3) 0.2287(3) 0.73085(18) 0.0408(6) Uani 1 1 d . . . . .
F4 F 0.1393(2) 0.1376(2) 0.55605(17) 0.0283(5) Uani 1 1 d . . . . .
O1 O 0.496(2) 0.487(3) 0.9809(18) 0.116(3) Uani 0.43 1 d D . P A -1
O2 O 0.4042(15) 0.6725(15) 1.0421(12) 0.116(3) Uani 0.43 1 d D . P A -1
C12 C 0.2140(18) 0.491(2) 0.959(2) 0.116(3) Uani 0.43 1 d D . P A -1
H12A H 0.162101 0.567393 0.976926 0.174 Uiso 0.43 1 calc R U P A -1
H12B H 0.167570 0.410541 0.995261 0.174 Uiso 0.43 1 calc R U P A -1
H12C H 0.195425 0.455587 0.882273 0.174 Uiso 0.43 1 calc R U P A -1
C13 C 0.3878(17) 0.5490(17) 0.9918(11) 0.116(3) Uani 0.43 1 d D . P A -1
C14 C 0.644(2) 0.547(2) 1.041(2) 0.116(3) Uani 0.43 1 d D . P A -1
H14A H 0.629589 0.603629 1.108678 0.140 Uiso 0.43 1 calc R U P A -1
H14B H 0.717510 0.614760 1.003322 0.140 Uiso 0.43 1 calc R U P A -1
C15 C 0.719(3) 0.438(2) 1.063(2) 0.116(3) Uani 0.43 1 d D . P A -1
H15A H 0.821931 0.485057 1.108943 0.174 Uiso 0.43 1 calc R U P A -1
H15B H 0.740673 0.385781 0.996995 0.174 Uiso 0.43 1 calc R U P A -1
H15C H 0.646339 0.369331 1.099432 0.174 Uiso 0.43 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.993(3) . ?
Cu N3A 1.993(3) 2_656 ?
Cu N3B 2.007(3) . ?
Cu N3B 2.007(3) 2_656 ?
C2A N3A 1.323(4) . ?
C2A N1A 1.340(4) . ?
C2A H2A 0.9500 . ?
C2B N3B 1.322(4) . ?
C2B N1B 1.334(5) . ?
C2B H2B 0.9500 . ?
C4A C5A 1.369(5) . ?
C4A N3A 1.378(4) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.356(5) . ?
C4B N3B 1.389(4) . ?
C4B H4B 0.9500 . ?
C5A N1A 1.376(4) . ?
C5A C6A 1.466(5) . ?
C5B N1B 1.373(5) . ?
C5B C6B 1.470(5) . ?
C6A C11A 1.397(5) . ?
C6A C7A 1.403(5) . ?
C6B C11B 1.364(7) . ?
C6B C7B 1.399(7) . ?
C7A C8A 1.381(5) . ?
C7A H7A 0.9500 . ?
C7B C8B 1.386(7) . ?
C7B H7B 0.9500 . ?
C8A C9A 1.382(5) . ?
C8A H8A 0.9500 . ?
C8B C9B 1.375(9) . ?
C8B H8B 0.9500 . ?
C9A C10A 1.392(5) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.368(9) . ?
C9B H9B 0.9500 . ?
C10A C11A 1.382(5) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.401(6) . ?
C10B H10B 0.9500 . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
N1A H1A 0.843(19) . ?
N1B H1B 0.839(19) . ?
B F1 1.387(4) . ?
B F2 1.388(4) . ?
B F3 1.390(5) . ?
B F4 1.391(5) . ?
O1 C13 1.255(10) . ?
O1 C14 1.375(10) . ?
O2 C13 1.240(9) . ?
C12 C13 1.456(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.450(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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_656 ?
N3A Cu N3B 90.99(11) . . ?
N3A Cu N3B 89.01(11) 2_656 . ?
N3A Cu N3B 89.01(11) . 2_656 ?
N3A Cu N3B 91.00(11) 2_656 2_656 ?
N3B Cu N3B 180.0 . 2_656 ?
N3A C2A N1A 110.6(3) . . ?
N3A C2A H2A 124.7 . . ?
N1A C2A H2A 124.7 . . ?
N3B C2B N1B 111.0(3) . . ?
N3B C2B H2B 124.5 . . ?
N1B C2B H2B 124.5 . . ?
C5A C4A N3A 109.9(3) . . ?
C5A C4A H4A 125.0 . . ?
N3A C4A H4A 125.0 . . ?
C5B C4B N3B 109.8(3) . . ?
C5B C4B H4B 125.1 . . ?
N3B C4B H4B 125.1 . . ?
C4A C5A N1A 104.7(3) . . ?
C4A C5A C6A 130.8(3) . . ?
N1A C5A C6A 124.5(3) . . ?
C4B C5B N1B 105.3(3) . . ?
C4B C5B C6B 132.2(3) . . ?
N1B C5B C6B 122.5(3) . . ?
C11A C6A C7A 118.6(3) . . ?
C11A C6A C5A 119.6(3) . . ?
C7A C6A C5A 121.8(3) . . ?
C11B C6B C7B 119.2(4) . . ?
C11B C6B C5B 121.0(4) . . ?
C7B C6B C5B 119.8(4) . . ?
C8A C7A C6A 120.2(3) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C8B C7B C6B 120.5(5) . . ?
C8B C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
C7A C8A C9A 120.8(3) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A H8A 119.6 . . ?
C9B C8B C7B 119.8(6) . . ?
C9B C8B H8B 120.1 . . ?
C7B C8B H8B 120.1 . . ?
C8A C9A C10A 119.6(3) . . ?
C8A C9A H9A 120.2 . . ?
C10A C9A H9A 120.2 . . ?
C10B C9B C8B 120.0(5) . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C11A C10A C9A 120.0(3) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C9B C10B C11B 120.5(6) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B H10B 119.8 . . ?
C10A C11A C6A 120.8(3) . . ?
C10A C11A H11A 119.6 . . ?
C6A C11A H11A 119.6 . . ?
C6B C11B C10B 120.1(5) . . ?
C6B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C2A N1A C5A 108.8(3) . . ?
C2A N1A H1A 122(3) . . ?
C5A N1A H1A 130(3) . . ?
C2B N1B C5B 108.6(3) . . ?
C2B N1B H1B 125(3) . . ?
C5B N1B H1B 127(3) . . ?
C2A N3A C4A 105.9(3) . . ?
C2A N3A Cu 124.8(2) . . ?
C4A N3A Cu 129.2(2) . . ?
C2B N3B C4B 105.3(3) . . ?
C2B N3B Cu 126.8(2) . . ?
C4B N3B Cu 127.3(2) . . ?
F1 B F2 108.4(3) . . ?
F1 B F3 110.9(3) . . ?
F2 B F3 110.3(3) . . ?
F1 B F4 109.4(3) . . ?
F2 B F4 108.9(3) . . ?
F3 B F4 108.9(3) . . ?
C13 O1 C14 119.6(15) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O1 126.7(16) . . ?
O2 C13 C12 104.0(14) . . ?
O1 C13 C12 129.1(18) . . ?
O1 C14 C15 112.2(18) . . ?
O1 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
O1 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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 0.843(19) 1.97(2) 2.768(4) 157(4) 2_666 yes
N1B H1B F3 0.839(19) 2.14(3) 2.869(4) 146(4) 1_655 yes

_refine_diff_density_max         1.144
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.092


# start Validation Reply Form
_vrf_PLAT911_14                  
;
RESPONSE: Those discordant reflections with a high error/esd value 
have been removed from the refinement.
;
_vrf_PLAT077_14                  
;
RESPONSE: The structure contains an ethyl acetate solvent molecule 
disordered over an inversion center with a 43:43 site occupancy for the 
two orientations as deduced after detailed refinement.
;

_vrf_PLAT002_14                  
;
RESPONSE: Appropriate geometrical and displacement parameter restraints/
constraints have been applied to achieve chemically reasonable and 
computationally stable refinement for the highly disordered ethyl acetate 
solvent molecule. 
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15
_database_code_depnum_ccdc_archive 'CCDC 2342321'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5831(9)
_cell_length_b                   9.7612(11)
_cell_length_c                   12.8928(11)
_cell_angle_alpha                98.221(8)
_cell_angle_beta                 93.854(8)
_cell_angle_gamma                107.301(10)
_cell_volume                     1013.80(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2067
_cell_measurement_theta_min      3.5660
_cell_measurement_theta_max      28.4120

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             457
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_T_max  1.0000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            7573
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.954
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4186
_reflns_number_gt                3229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+0.4475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4186
_refine_ls_number_parameters     332
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.072

# start Validation Reply Form
_vrf_PLAT178_15                  
;
RESPONSE: The structure exhibits disorder affecting i) one phenyl ring 
of a ligand and ii) the diethyl ether solvent molecule; both are modeled 
over two orientations with a 50:50 and 45:55 domain ratio, respectively.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: iso-pentanol/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_18
_database_code_depnum_ccdc_archive 'CCDC 2342324'
loop_
_audit_author_name
_audit_author_address
'Vassilios Nastopoulos'
;University of Patras
Greece
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H35.80 Cu N9 O0.40, 2(B F4)'
_chemical_formula_sum            'C38 H35.80 B2 Cu F8 N9 O0.40'
_chemical_formula_weight         862.11

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'
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'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.1724(4)
_cell_length_b                   12.3470(6)
_cell_length_c                   13.8235(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1906.89(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3778
_cell_measurement_theta_min      3.7370
_cell_measurement_theta_max      28.1200

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            10413
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.867
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4140
_reflns_number_gt                3657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.905
_reflns_Friedel_fraction_full    0.970

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
'SIR92 (Altomare et al., 1994); SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+1.0827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1461 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4140
_refine_ls_number_parameters     287
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 1.000000 0.72989(7) 0.0160(2) Uani 1 2 d S T P A .
N1A N 0.3396(3) 1.1348(3) 0.7193(3) 0.0254(9) Uani 1 1 d D . . . .
H1A H 0.395(4) 1.172(4) 0.690(4) 0.038 Uiso 1 1 d D U . . .
N1B N 0.2067(3) 0.7246(3) 0.6951(3) 0.0213(8) Uani 1 1 d D . . . .
H1B H 0.264(4) 0.687(4) 0.671(4) 0.032 Uiso 1 1 d D U . . .
N3A N 0.1602(3) 1.0711(3) 0.7483(3) 0.0179(8) Uani 1 1 d . . . . .
N3B N 0.0811(3) 0.8554(3) 0.7306(3) 0.0196(7) Uani 1 1 d . . . . .
C2A C 0.2325(4) 1.1077(4) 0.6800(4) 0.0241(10) Uani 1 1 d . . . . .
H2A H 0.212500 1.114126 0.613454 0.029 Uiso 1 1 calc R U . . .
C2B C 0.1690(4) 0.8243(4) 0.6729(4) 0.0225(10) Uani 1 1 d . . . . .
H2B H 0.201265 0.867285 0.622191 0.027 Uiso 1 1 calc R U . . .
C4A C 0.2233(4) 1.0753(4) 0.8334(4) 0.0222(10) Uani 1 1 d . . . . .
H4A H 0.193594 1.053193 0.894643 0.027 Uiso 1 1 calc R U . . .
C4B C 0.0619(4) 0.7689(4) 0.7928(3) 0.0177(9) Uani 1 1 d . . . . .
H4B H 0.003679 0.766883 0.842846 0.021 Uiso 1 1 calc R U . . .
C5A C 0.3358(4) 1.1161(4) 0.8169(4) 0.0235(10) Uani 1 1 d . . . . .
C5B C 0.1395(4) 0.6873(4) 0.7710(3) 0.0183(9) Uani 1 1 d . . . . .
C6A C 0.4365(4) 1.1358(4) 0.8824(4) 0.0257(11) Uani 1 1 d . . . . .
C6B C 0.1584(4) 0.5807(4) 0.8170(3) 0.0195(9) Uani 1 1 d . . . . .
C7A C 0.5516(5) 1.1556(5) 0.8476(5) 0.0353(13) Uani 1 1 d . . . . .
H7A H 0.565113 1.160000 0.779851 0.042 Uiso 1 1 calc R U . . .
C7B C 0.1957(5) 0.4920(4) 0.7626(4) 0.0239(11) Uani 1 1 d . . . . .
H7B H 0.210342 0.499833 0.695239 0.029 Uiso 1 1 calc R U . . .
C8A C 0.6470(5) 1.1689(5) 0.9116(5) 0.0367(14) Uani 1 1 d . . . . .
H8A H 0.725129 1.182013 0.887156 0.044 Uiso 1 1 calc R U . . .
C8B C 0.2117(5) 0.3915(4) 0.8071(4) 0.0282(11) Uani 1 1 d . . . . .
H8B H 0.237409 0.331004 0.770154 0.034 Uiso 1 1 calc R U . . .
C9A C 0.6291(5) 1.1633(5) 1.0086(5) 0.0360(13) Uani 1 1 d . . . . .
H9A H 0.694937 1.170599 1.051587 0.043 Uiso 1 1 calc R U . . .
C9B C 0.1902(4) 0.3803(4) 0.9047(4) 0.0267(11) Uani 1 1 d . . . . .
H9B H 0.200343 0.311707 0.934799 0.032 Uiso 1 1 calc R U . . .
C10A C 0.5150(5) 1.1468(7) 1.0450(5) 0.050(2) Uani 1 1 d . . . . .
H10A H 0.502020 1.146037 1.112965 0.061 Uiso 1 1 calc R U . . .
C10B C 0.1536(4) 0.4692(5) 0.9594(4) 0.0255(10) Uani 1 1 d . . . . .
H10B H 0.139757 0.461396 1.026814 0.031 Uiso 1 1 calc R U . . .
C11A C 0.4188(5) 1.1313(6) 0.9816(4) 0.0405(15) Uani 1 1 d . . . . .
H11A H 0.341058 1.117633 1.006696 0.049 Uiso 1 1 calc R U . . .
C11B C 0.1373(4) 0.5689(4) 0.9152(4) 0.0246(10) Uani 1 1 d . . . . .
H11B H 0.111615 0.629269 0.952418 0.029 Uiso 1 1 calc R U . . .
O1 O 0.000000 1.000000 0.9104(14) 0.036(5) Uani 0.4 2 d DS T P . .
H1 H 0.022(17) 0.947(11) 0.945(13) 0.054 Uiso 0.4 1 d D U P . .
N2 N 0.000000 1.000000 0.5598(7) 0.0290(19) Uani 1 2 d S T P . .
C12 C 0.001(6) 1.012(3) 0.4777(7) 0.021(5) Uani 0.5 1 d . U P A -1
C13 C 0.006(3) 1.0261(13) 0.3724(7) 0.041(6) Uani 0.5 1 d . U P A -1
H13A H 0.016453 1.103006 0.357019 0.061 Uiso 0.5 1 calc R U P A -1
H13B H -0.069323 1.000260 0.343811 0.061 Uiso 0.5 1 calc R U P A -1
H13C H 0.072832 0.984510 0.345878 0.061 Uiso 0.5 1 calc R U P A -1
B B -0.0088(5) 0.8268(7) 1.0879(5) 0.0364(17) Uani 1 1 d . . . . .
F1 F -0.0237(3) 0.7126(4) 1.0977(3) 0.0535(11) Uani 1 1 d . U . . .
F2 F -0.1203(3) 0.8731(3) 1.0784(3) 0.0603(12) Uani 1 1 d . U . . .
F3 F 0.0599(5) 0.8484(5) 1.0095(4) 0.0956(18) Uani 1 1 d D U . . .
F4 F 0.0484(6) 0.8650(4) 1.1671(4) 0.0955(18) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.002(3) 2_575 ?
Cu N3B 2.002(3) . ?
Cu N3A 2.009(3) 2_575 ?
Cu N3A 2.009(3) . ?
Cu N2 2.351(9) . ?
N1A C2A 1.355(6) . ?
N1A C5A 1.370(7) . ?
N1A H1A 0.87(3) . ?
N1B C2B 1.337(6) . ?
N1B C5B 1.370(6) . ?
N1B H1B 0.86(3) . ?
N3A C2A 1.322(6) . ?
N3A C4A 1.373(6) . ?
N3B C2B 1.322(6) . ?
N3B C4B 1.388(6) . ?
C2A H2A 0.9500 . ?
C2B H2B 0.9500 . ?
C4A C5A 1.372(7) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.362(7) . ?
C4B H4B 0.9500 . ?
C5A C6A 1.464(7) . ?
C5B C6B 1.478(7) . ?
C6A C11A 1.388(8) . ?
C6A C7A 1.394(8) . ?
C6B C11B 1.386(7) . ?
C6B C7B 1.392(7) . ?
C7A C8A 1.396(8) . ?
C7A H7A 0.9500 . ?
C7B C8B 1.396(7) . ?
C7B H7B 0.9500 . ?
C8A C9A 1.357(9) . ?
C8A H8A 0.9500 . ?
C8B C9B 1.377(8) . ?
C8B H8B 0.9500 . ?
C9A C10A 1.386(8) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.394(8) . ?
C9B H9B 0.9500 . ?
C10A C11A 1.400(8) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.386(7) . ?
C10B H10B 0.9500 . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
O1 H1 0.847(13) . ?
O1 H1 0.847(13) 2_575 ?
N2 C12 1.146(14) . ?
C12 C13 1.467(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B F4 1.352(8) . ?
B F3 1.355(9) . ?
B F2 1.377(7) . ?
B F1 1.426(10) . ?

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 179.4(3) 2_575 . ?
N3B Cu N3A 89.20(14) 2_575 2_575 ?
N3B Cu N3A 90.73(14) . 2_575 ?
N3B Cu N3A 90.73(14) 2_575 . ?
N3B Cu N3A 89.20(14) . . ?
N3A Cu N3A 165.5(2) 2_575 . ?
N3B Cu N2 90.28(13) 2_575 . ?
N3B Cu N2 90.28(13) . . ?
N3A Cu N2 97.27(11) 2_575 . ?
N3A Cu N2 97.27(11) . . ?
C2A N1A C5A 109.0(4) . . ?
C2A N1A H1A 125(4) . . ?
C5A N1A H1A 125(4) . . ?
C2B N1B C5B 108.2(4) . . ?
C2B N1B H1B 130(4) . . ?
C5B N1B H1B 122(4) . . ?
C2A N3A C4A 106.5(4) . . ?
C2A N3A Cu 127.1(3) . . ?
C4A N3A Cu 125.6(3) . . ?
C2B N3B C4B 105.3(4) . . ?
C2B N3B Cu 126.3(3) . . ?
C4B N3B Cu 128.3(3) . . ?
N3A C2A N1A 109.7(4) . . ?
N3A C2A H2A 125.1 . . ?
N1A C2A H2A 125.1 . . ?
N3B C2B N1B 111.3(4) . . ?
N3B C2B H2B 124.3 . . ?
N1B C2B H2B 124.3 . . ?
C5A C4A N3A 110.0(4) . . ?
C5A C4A H4A 125.0 . . ?
N3A C4A H4A 125.0 . . ?
C5B C4B N3B 109.5(4) . . ?
C5B C4B H4B 125.3 . . ?
N3B C4B H4B 125.3 . . ?
N1A C5A C4A 104.7(4) . . ?
N1A C5A C6A 123.9(4) . . ?
C4A C5A C6A 131.5(5) . . ?
C4B C5B N1B 105.7(4) . . ?
C4B C5B C6B 130.9(4) . . ?
N1B C5B C6B 123.4(4) . . ?
C11A C6A C7A 118.7(5) . . ?
C11A C6A C5A 119.7(5) . . ?
C7A C6A C5A 121.6(5) . . ?
C11B C6B C7B 119.9(5) . . ?
C11B C6B C5B 119.4(4) . . ?
C7B C6B C5B 120.8(4) . . ?
C6A C7A C8A 120.4(6) . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A H7A 119.8 . . ?
C6B C7B C8B 119.9(5) . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C9A C8A C7A 120.5(6) . . ?
C9A C8A H8A 119.7 . . ?
C7A C8A H8A 119.7 . . ?
C9B C8B C7B 120.0(5) . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C8A C9A C10A 120.1(5) . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A H9A 119.9 . . ?
C8B C9B C10B 120.2(5) . . ?
C8B C9B H9B 119.9 . . ?
C10B C9B H9B 119.9 . . ?
C9A C10A C11A 119.9(6) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C11B C10B C9B 120.0(5) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C6A C11A C10A 120.3(5) . . ?
C6A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C10B C11B C6B 120.1(5) . . ?
C10B C11B H11B 119.9 . . ?
C6B C11B H11B 119.9 . . ?
H1 O1 H1 112(10) . 2_575 ?
C12 N2 Cu 172(2) . . ?
N2 C12 C13 179(6) . . ?
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 . . ?
F4 B F3 108.1(6) . . ?
F4 B F2 111.1(6) . . ?
F3 B F2 110.7(7) . . ?
F4 B F1 108.9(6) . . ?
F3 B F1 109.7(5) . . ?
F2 B F1 108.3(5) . . ?

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 F1 0.87(3) 1.99(3) 2.825(6) 161(6) 3_554 yes
N1A H1A F4 0.87(3) 2.48(5) 3.189(7) 139(5) 3_554 yes
N1B H1B F2 0.86(3) 1.96(3) 2.792(5) 161(5) 4_564 yes
O1 H1 F3 0.847(13) 1.567(16) 2.414(12) 179(23) . yes

_refine_diff_density_max         0.636
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070

# start Validation Reply Form
_vrf_PLAT077_18                  
;
RESPONSE: The structure includes a partially occupied site (40%) by a 
water molecule.  
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/acetonitrile/diethyl ether/n-hexane'
