# Supplementary Information (SI) for Dalton Transactions.
# 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 2346925'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H40 B2 Cu F8 N10 O2'
_chemical_formula_weight         773.85

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4491(4)
_cell_length_b                   13.8403(3)
_cell_length_c                   19.8972(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.153(3)
_cell_angle_gamma                90
_cell_volume                     3401.59(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    5479
_cell_measurement_theta_min      3.0980
_cell_measurement_theta_max      27.0060

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.98827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1544
_diffrn_reflns_number            19089
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.524
_diffrn_reflns_theta_max         28.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6945
_reflns_number_gt                4856
_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 1.171.42.56a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_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)+(0.0682P)²+10.9700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6945
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.43654(4) 0.25586(4) 0.72586(3) 0.02188(16) Uani 1 1 d . . . . .
N1A N 0.5964(3) 0.2656(2) 0.75756(19) 0.0226(8) Uani 1 1 d . . . . .
C2A C 0.6673(4) 0.3124(3) 0.7998(2) 0.0272(10) Uani 1 1 d . . . . .
H2A H 0.649304 0.358394 0.832045 0.033 Uiso 1 1 calc R U . . .
N3A N 0.7683(3) 0.2868(3) 0.7914(2) 0.0298(9) Uani 1 1 d . . . . .
H3A H 0.827696 0.309158 0.814836 0.036 Uiso 1 1 calc R U . . .
C4A C 0.7641(4) 0.2200(3) 0.7401(2) 0.0280(11) Uani 1 1 d . . . . .
H4A H 0.823621 0.189687 0.723025 0.034 Uiso 1 1 calc R U . . .
C5A C 0.6570(4) 0.2063(3) 0.7188(2) 0.0250(10) Uani 1 1 d . . . . .
C6A C 0.5957(4) 0.1528(3) 0.6656(2) 0.0241(10) Uani 1 1 d . . . . .
H6A H 0.628288 0.109147 0.637320 0.029 Uiso 1 1 calc R U . . .
N7A N 0.4943(3) 0.1681(3) 0.65909(19) 0.0231(8) Uani 1 1 d . . . . .
N8A N 0.4199(3) 0.1314(3) 0.61050(19) 0.0246(8) Uani 1 1 d . . . . .
C9A C 0.4565(4) 0.0697(3) 0.5583(3) 0.0300(11) Uani 1 1 d . . . . .
H9AA H 0.507502 0.105612 0.533978 0.045 Uiso 1 1 calc R U . . .
H9AB H 0.394063 0.049782 0.526348 0.045 Uiso 1 1 calc R U . . .
H9AC H 0.492401 0.012401 0.579463 0.045 Uiso 1 1 calc R U . . .
C10A C 0.3141(4) 0.1553(3) 0.6163(2) 0.0227(10) Uani 1 1 d . . . . .
N11A N 0.2995(3) 0.2170(3) 0.66698(19) 0.0228(8) Uani 1 1 d . . . . .
C12A C 0.1995(4) 0.2412(3) 0.6758(2) 0.0254(10) Uani 1 1 d . . . . .
H12A H 0.189785 0.283746 0.711982 0.030 Uiso 1 1 calc R U . . .
C13A C 0.1083(4) 0.2087(3) 0.6357(3) 0.0298(11) Uani 1 1 d . . . . .
H13A H 0.037732 0.227965 0.643604 0.036 Uiso 1 1 calc R U . . .
C14A C 0.1248(4) 0.1466(3) 0.5835(2) 0.0247(10) Uani 1 1 d . . . . .
H14A H 0.064201 0.122440 0.554673 0.030 Uiso 1 1 calc R U . . .
C15A C 0.2265(4) 0.1197(3) 0.5729(2) 0.0268(10) Uani 1 1 d . . . . .
H15A H 0.237501 0.077579 0.536639 0.032 Uiso 1 1 calc R U . . .
N1B N 0.4337(3) 0.4142(3) 0.6762(2) 0.0249(8) Uani 1 1 d . . . . .
C2B C 0.4467(4) 0.4715(3) 0.6252(2) 0.0265(10) Uani 1 1 d . . . . .
H2B H 0.465314 0.450120 0.582815 0.032 Uiso 1 1 calc R U . . .
N3B N 0.4300(3) 0.5649(3) 0.6410(2) 0.0282(9) Uani 1 1 d . . . . .
H3B H 0.434758 0.614957 0.614272 0.034 Uiso 1 1 calc R U . . .
C4B C 0.4046(4) 0.5678(3) 0.7053(3) 0.0283(11) Uani 1 1 d . . . . .
H4B H 0.388745 0.623607 0.730115 0.034 Uiso 1 1 calc R U . . .
C5B C 0.4063(3) 0.4741(3) 0.7272(2) 0.0206(9) Uani 1 1 d . . . . .
C6B C 0.3848(4) 0.4365(3) 0.7910(2) 0.0218(9) Uani 1 1 d . . . . .
H6B H 0.369386 0.478236 0.826451 0.026 Uiso 1 1 calc R U . . .
N7B N 0.3871(3) 0.3439(2) 0.79888(18) 0.0198(8) Uani 1 1 d . . . . .
N8B N 0.3698(3) 0.3042(3) 0.85974(19) 0.0227(8) Uani 1 1 d . . . . .
C9B C 0.3562(4) 0.3658(3) 0.9169(2) 0.0287(11) Uani 1 1 d . . . . .
H9BA H 0.416552 0.411642 0.924051 0.043 Uiso 1 1 calc R U . . .
H9BB H 0.355046 0.326041 0.957542 0.043 Uiso 1 1 calc R U . . .
H9BC H 0.287910 0.401336 0.907716 0.043 Uiso 1 1 calc R U . . .
C10B C 0.3646(3) 0.2037(3) 0.8619(2) 0.0212(9) Uani 1 1 d . . . . .
N11B N 0.3915(3) 0.1574(2) 0.80760(19) 0.0227(8) Uani 1 1 d . . . . .
C12B C 0.3886(4) 0.0598(3) 0.8078(3) 0.0297(11) Uani 1 1 d . . . . .
H12B H 0.406443 0.026298 0.768965 0.036 Uiso 1 1 calc R U . . .
C13B C 0.3613(4) 0.0069(3) 0.8612(3) 0.0343(12) Uani 1 1 d . . . . .
H13B H 0.361112 -0.061693 0.859798 0.041 Uiso 1 1 calc R U . . .
C14B C 0.3340(4) 0.0554(3) 0.9169(3) 0.0336(12) Uani 1 1 d . . . . .
H14B H 0.314734 0.020320 0.954650 0.040 Uiso 1 1 calc R U . . .
C15B C 0.3348(4) 0.1548(3) 0.9180(2) 0.0277(10) Uani 1 1 d . . . . .
H15B H 0.315428 0.189216 0.956045 0.033 Uiso 1 1 calc R U . . .
C1F C 0.7353(4) 0.1314(3) 0.9309(3) 0.0302(11) Uani 1 1 d . . . . .
H1F H 0.744991 0.155138 0.884569 0.036 Uiso 1 1 calc R U . . .
O1F O 0.7306(3) 0.0271(2) 0.92946(17) 0.0320(8) Uani 1 1 d . . . . .
C2F C 0.6766(4) -0.0099(4) 0.8648(3) 0.0364(12) Uani 1 1 d . . . . .
H2F H 0.620641 0.037905 0.845786 0.044 Uiso 1 1 calc R U . . .
C11F C 0.6309(4) 0.1712(4) 0.9501(3) 0.0404(13) Uani 1 1 d . . . . .
H11A H 0.569876 0.143871 0.920256 0.061 Uiso 1 1 calc R U . . .
H11B H 0.630610 0.241721 0.945355 0.061 Uiso 1 1 calc R U . . .
H11C H 0.624138 0.154094 0.997173 0.061 Uiso 1 1 calc R U . . .
C12F C 0.8314(4) 0.1613(4) 0.9789(3) 0.0464(15) Uani 1 1 d . . . . .
H12C H 0.817765 0.147926 1.025488 0.070 Uiso 1 1 calc R U . . .
H12D H 0.844354 0.230567 0.973781 0.070 Uiso 1 1 calc R U . . .
H12E H 0.895173 0.124944 0.969035 0.070 Uiso 1 1 calc R U . . .
C21F C 0.7572(5) -0.0219(4) 0.8162(3) 0.0449(14) Uani 1 1 d . . . . .
H21A H 0.800240 0.037256 0.815309 0.067 Uiso 1 1 calc R U . . .
H21B H 0.719379 -0.034524 0.770850 0.067 Uiso 1 1 calc R U . . .
H21C H 0.805010 -0.076338 0.830408 0.067 Uiso 1 1 calc R U . . .
C22F C 0.6209(5) -0.1030(4) 0.8792(3) 0.0502(16) Uani 1 1 d . . . . .
H22A H 0.675172 -0.150912 0.896805 0.075 Uiso 1 1 calc R U . . .
H22B H 0.580104 -0.127275 0.837288 0.075 Uiso 1 1 calc R U . . .
H22C H 0.571166 -0.091330 0.912835 0.075 Uiso 1 1 calc R U . . .
B1C B 0.0485(4) 0.3360(4) 0.8362(3) 0.0295(12) Uani 1 1 d . . . . .
F1C F 0.1109(3) 0.4164(2) 0.82893(18) 0.0468(8) Uani 1 1 d . . . . .
F2C F 0.1086(3) 0.2701(2) 0.87720(19) 0.0527(9) Uani 1 1 d . . . . .
F3C F -0.0423(2) 0.3607(3) 0.86653(19) 0.0550(10) Uani 1 1 d . . . . .
F4C F 0.0146(3) 0.2936(2) 0.77395(16) 0.0467(8) Uani 1 1 d . . . . .
B1D B 0.6709(5) 0.5502(4) 0.9112(3) 0.0321(13) Uani 1 1 d . . . . .
F1D F 0.6785(4) 0.5311(3) 0.84451(19) 0.0809(14) Uani 1 1 d . . . . .
F2D F 0.7723(3) 0.5388(3) 0.9480(2) 0.0647(11) Uani 1 1 d . . . . .
F3D F 0.6425(3) 0.6453(2) 0.91700(18) 0.0513(9) Uani 1 1 d . . . . .
F4D F 0.5977(3) 0.4912(3) 0.9372(2) 0.0611(11) Uani 1 1 d . . . . .
C1E C 0.6099(5) 0.3050(4) 0.5364(3) 0.0437(14) Uani 1 1 d . . . . .
H1EA H 0.557394 0.262588 0.510093 0.066 Uiso 1 1 calc R U . . .
H1EB H 0.590719 0.311939 0.582421 0.066 Uiso 1 1 calc R U . . .
H1EC H 0.682475 0.276936 0.538271 0.066 Uiso 1 1 calc R U . . .
O1E O 0.6086(3) 0.3980(2) 0.50467(18) 0.0374(9) Uani 1 1 d . . . . .
H1E H 0.657497 0.432729 0.525108 0.056 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 N7A 1.999(4) . ?
Cu1 N1A 2.016(4) . ?
Cu1 N11A 2.019(4) . ?
Cu1 N7B 2.049(4) . ?
Cu1 N11B 2.246(4) . ?
Cu1 N1B 2.401(4) . ?
N1A C2A 1.311(6) . ?
N1A C5A 1.409(6) . ?
C2A N3A 1.336(6) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.373(6) . ?
N3A H3A 0.8800 . ?
C4A C5A 1.362(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.432(7) . ?
C6A N7A 1.271(6) . ?
C6A H6A 0.9500 . ?
N7A N8A 1.352(5) . ?
N8A C10A 1.377(6) . ?
N8A C9A 1.461(6) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A N11A 1.351(6) . ?
C10A C15A 1.394(6) . ?
N11A C12A 1.322(6) . ?
C12A C13A 1.378(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.382(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.362(7) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
N1B C2B 1.314(6) . ?
N1B C5B 1.386(6) . ?
C2B N3B 1.353(6) . ?
C2B H2B 0.9500 . ?
N3B C4B 1.357(6) . ?
N3B H3B 0.8800 . ?
C4B C5B 1.367(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.426(6) . ?
C6B N7B 1.291(5) . ?
C6B H6B 0.9500 . ?
N7B N8B 1.371(5) . ?
N8B C10B 1.393(6) . ?
N8B C9B 1.447(6) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B N11B 1.334(6) . ?
C10B C15B 1.396(6) . ?
N11B C12B 1.351(6) . ?
C12B C13B 1.368(7) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.374(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.375(7) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C1F O1F 1.444(5) . ?
C1F C12F 1.494(7) . ?
C1F C11F 1.505(7) . ?
C1F H1F 1.0000 . ?
O1F C2F 1.467(6) . ?
C2F C21F 1.487(8) . ?
C2F C22F 1.508(8) . ?
C2F H2F 1.0000 . ?
C11F H11A 0.9800 . ?
C11F H11B 0.9800 . ?
C11F H11C 0.9800 . ?
C12F H12C 0.9800 . ?
C12F H12D 0.9800 . ?
C12F H12E 0.9800 . ?
C21F H21A 0.9800 . ?
C21F H21B 0.9800 . ?
C21F H21C 0.9800 . ?
C22F H22A 0.9800 . ?
C22F H22B 0.9800 . ?
C22F H22C 0.9800 . ?
B1C F1C 1.374(6) . ?
B1C F2C 1.381(6) . ?
B1C F4C 1.388(6) . ?
B1C F3C 1.389(6) . ?
B1D F1D 1.367(7) . ?
B1D F3D 1.372(7) . ?
B1D F4D 1.372(7) . ?
B1D F2D 1.388(7) . ?
C1E O1E 1.432(6) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
O1E H1E 0.8400 . ?

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
N7A Cu1 N1A 79.99(15) . . ?
N7A Cu1 N11A 78.47(15) . . ?
N1A Cu1 N11A 158.36(15) . . ?
N7A Cu1 N7B 175.95(15) . . ?
N1A Cu1 N7B 96.32(14) . . ?
N11A Cu1 N7B 105.27(15) . . ?
N7A Cu1 N11B 104.78(14) . . ?
N1A Cu1 N11B 98.04(14) . . ?
N11A Cu1 N11B 89.38(14) . . ?
N7B Cu1 N11B 73.95(13) . . ?
N7A Cu1 N1B 105.63(14) . . ?
N1A Cu1 N1B 91.77(14) . . ?
N11A Cu1 N1B 92.09(14) . . ?
N7B Cu1 N1B 76.01(13) . . ?
N11B Cu1 N1B 149.22(13) . . ?
C2A N1A C5A 106.0(4) . . ?
C2A N1A Cu1 142.5(3) . . ?
C5A N1A Cu1 111.4(3) . . ?
N1A C2A N3A 110.9(4) . . ?
N1A C2A H2A 124.5 . . ?
N3A C2A H2A 124.5 . . ?
C2A N3A C4A 108.8(4) . . ?
C2A N3A H3A 125.6 . . ?
C4A N3A H3A 125.6 . . ?
C5A C4A N3A 105.7(4) . . ?
C5A C4A H4A 127.2 . . ?
N3A C4A H4A 127.2 . . ?
C4A C5A N1A 108.6(4) . . ?
C4A C5A C6A 135.5(4) . . ?
N1A C5A C6A 115.7(4) . . ?
N7A C6A C5A 114.9(4) . . ?
N7A C6A H6A 122.6 . . ?
C5A C6A H6A 122.6 . . ?
C6A N7A N8A 126.4(4) . . ?
C6A N7A Cu1 117.9(3) . . ?
N8A N7A Cu1 115.6(3) . . ?
N7A N8A C10A 115.3(4) . . ?
N7A N8A C9A 118.8(4) . . ?
C10A N8A C9A 125.9(4) . . ?
N8A C9A H9AA 109.5 . . ?
N8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
N8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N11A C10A N8A 115.7(4) . . ?
N11A C10A C15A 121.2(4) . . ?
N8A C10A C15A 123.1(4) . . ?
C12A N11A C10A 118.4(4) . . ?
C12A N11A Cu1 126.7(3) . . ?
C10A N11A Cu1 114.8(3) . . ?
N11A C12A C13A 124.2(4) . . ?
N11A C12A H12A 117.9 . . ?
C13A C12A H12A 117.9 . . ?
C12A C13A C14A 116.7(4) . . ?
C12A C13A H13A 121.7 . . ?
C14A C13A H13A 121.7 . . ?
C15A C14A C13A 121.0(4) . . ?
C15A C14A H14A 119.5 . . ?
C13A C14A H14A 119.5 . . ?
C14A C15A C10A 118.5(4) . . ?
C14A C15A H15A 120.7 . . ?
C10A C15A H15A 120.7 . . ?
C2B N1B C5B 105.6(4) . . ?
C2B N1B Cu1 150.6(3) . . ?
C5B N1B Cu1 103.8(3) . . ?
N1B C2B N3B 111.1(4) . . ?
N1B C2B H2B 124.4 . . ?
N3B C2B H2B 124.4 . . ?
C2B N3B C4B 107.9(4) . . ?
C2B N3B H3B 126.0 . . ?
C4B N3B H3B 126.0 . . ?
N3B C4B C5B 106.0(4) . . ?
N3B C4B H4B 127.0 . . ?
C5B C4B H4B 127.0 . . ?
C4B C5B N1B 109.3(4) . . ?
C4B C5B C6B 129.2(4) . . ?
N1B C5B C6B 121.5(4) . . ?
N7B C6B C5B 117.8(4) . . ?
N7B C6B H6B 121.1 . . ?
C5B C6B H6B 121.1 . . ?
C6B N7B N8B 120.2(4) . . ?
C6B N7B Cu1 120.5(3) . . ?
N8B N7B Cu1 118.8(3) . . ?
N7B N8B C10B 116.1(4) . . ?
N7B N8B C9B 120.3(3) . . ?
C10B N8B C9B 123.6(4) . . ?
N8B C9B H9BA 109.5 . . ?
N8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
N8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N11B C10B N8B 116.0(4) . . ?
N11B C10B C15B 122.2(4) . . ?
N8B C10B C15B 121.8(4) . . ?
C10B N11B C12B 118.0(4) . . ?
C10B N11B Cu1 113.9(3) . . ?
C12B N11B Cu1 128.1(3) . . ?
N11B C12B C13B 123.1(5) . . ?
N11B C12B H12B 118.5 . . ?
C13B C12B H12B 118.5 . . ?
C12B C13B C14B 118.4(5) . . ?
C12B C13B H13B 120.8 . . ?
C14B C13B H13B 120.8 . . ?
C13B C14B C15B 120.0(5) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C10B 118.3(5) . . ?
C14B C15B H15B 120.9 . . ?
C10B C15B H15B 120.9 . . ?
O1F C1F C12F 108.5(4) . . ?
O1F C1F C11F 109.7(4) . . ?
C12F C1F C11F 112.6(4) . . ?
O1F C1F H1F 108.7 . . ?
C12F C1F H1F 108.7 . . ?
C11F C1F H1F 108.7 . . ?
C1F O1F C2F 112.3(4) . . ?
O1F C2F C21F 109.7(4) . . ?
O1F C2F C22F 107.6(5) . . ?
C21F C2F C22F 113.0(5) . . ?
O1F C2F H2F 108.8 . . ?
C21F C2F H2F 108.8 . . ?
C22F C2F H2F 108.8 . . ?
C1F C11F H11A 109.5 . . ?
C1F C11F H11B 109.5 . . ?
H11A C11F H11B 109.5 . . ?
C1F C11F H11C 109.5 . . ?
H11A C11F H11C 109.5 . . ?
H11B C11F H11C 109.5 . . ?
C1F C12F H12C 109.5 . . ?
C1F C12F H12D 109.5 . . ?
H12C C12F H12D 109.5 . . ?
C1F C12F H12E 109.5 . . ?
H12C C12F H12E 109.5 . . ?
H12D C12F H12E 109.5 . . ?
C2F C21F H21A 109.5 . . ?
C2F C21F H21B 109.5 . . ?
H21A C21F H21B 109.5 . . ?
C2F C21F H21C 109.5 . . ?
H21A C21F H21C 109.5 . . ?
H21B C21F H21C 109.5 . . ?
C2F C22F H22A 109.5 . . ?
C2F C22F H22B 109.5 . . ?
H22A C22F H22B 109.5 . . ?
C2F C22F H22C 109.5 . . ?
H22A C22F H22C 109.5 . . ?
H22B C22F H22C 109.5 . . ?
F1C B1C F2C 109.0(4) . . ?
F1C B1C F4C 111.1(5) . . ?
F2C B1C F4C 109.3(4) . . ?
F1C B1C F3C 110.4(4) . . ?
F2C B1C F3C 108.4(5) . . ?
F4C B1C F3C 108.6(4) . . ?
F1D B1D F3D 108.5(5) . . ?
F1D B1D F4D 112.4(5) . . ?
F3D B1D F4D 110.4(5) . . ?
F1D B1D F2D 108.8(5) . . ?
F3D B1D F2D 107.0(5) . . ?
F4D B1D F2D 109.6(5) . . ?
O1E C1E H1EA 109.5 . . ?
O1E C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
O1E C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1E O1E H1E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A N1A C2A N3A -0.6(5) . . . . ?
Cu1 N1A C2A N3A -175.1(4) . . . . ?
N1A C2A N3A C4A 0.7(5) . . . . ?
C2A N3A C4A C5A -0.5(5) . . . . ?
N3A C4A C5A N1A 0.1(5) . . . . ?
N3A C4A C5A C6A 175.2(5) . . . . ?
C2A N1A C5A C4A 0.3(5) . . . . ?
Cu1 N1A C5A C4A 176.7(3) . . . . ?
C2A N1A C5A C6A -175.9(4) . . . . ?
Cu1 N1A C5A C6A 0.5(5) . . . . ?
C4A C5A C6A N7A -172.9(5) . . . . ?
N1A C5A C6A N7A 1.9(6) . . . . ?
C5A C6A N7A N8A 175.7(4) . . . . ?
C5A C6A N7A Cu1 -3.6(5) . . . . ?
C6A N7A N8A C10A 177.1(4) . . . . ?
Cu1 N7A N8A C10A -3.7(5) . . . . ?
C6A N7A N8A C9A -1.7(6) . . . . ?
Cu1 N7A N8A C9A 177.6(3) . . . . ?
N7A N8A C10A N11A 4.1(5) . . . . ?
C9A N8A C10A N11A -177.3(4) . . . . ?
N7A N8A C10A C15A -176.4(4) . . . . ?
C9A N8A C10A C15A 2.2(7) . . . . ?
N8A C10A N11A C12A -178.8(4) . . . . ?
C15A C10A N11A C12A 1.7(6) . . . . ?
N8A C10A N11A Cu1 -2.6(5) . . . . ?
C15A C10A N11A Cu1 177.9(3) . . . . ?
C10A N11A C12A C13A -1.0(7) . . . . ?
Cu1 N11A C12A C13A -176.7(3) . . . . ?
N11A C12A C13A C14A 0.2(7) . . . . ?
C12A C13A C14A C15A 0.0(7) . . . . ?
C13A C14A C15A C10A 0.7(7) . . . . ?
N11A C10A C15A C14A -1.5(7) . . . . ?
N8A C10A C15A C14A 179.0(4) . . . . ?
C5B N1B C2B N3B 0.5(5) . . . . ?
Cu1 N1B C2B N3B -177.8(5) . . . . ?
N1B C2B N3B C4B -0.2(6) . . . . ?
C2B N3B C4B C5B -0.1(5) . . . . ?
N3B C4B C5B N1B 0.4(5) . . . . ?
N3B C4B C5B C6B -179.6(4) . . . . ?
C2B N1B C5B C4B -0.6(5) . . . . ?
Cu1 N1B C5B C4B 178.6(3) . . . . ?
C2B N1B C5B C6B 179.4(4) . . . . ?
Cu1 N1B C5B C6B -1.4(5) . . . . ?
C4B C5B C6B N7B 177.1(5) . . . . ?
N1B C5B C6B N7B -2.9(7) . . . . ?
C5B C6B N7B N8B 178.3(4) . . . . ?
C5B C6B N7B Cu1 6.7(6) . . . . ?
C6B N7B N8B C10B 174.7(4) . . . . ?
Cu1 N7B N8B C10B -13.5(5) . . . . ?
C6B N7B N8B C9B -4.2(6) . . . . ?
Cu1 N7B N8B C9B 167.6(3) . . . . ?
N7B N8B C10B N11B 8.8(6) . . . . ?
C9B N8B C10B N11B -172.4(4) . . . . ?
N7B N8B C10B C15B -172.3(4) . . . . ?
C9B N8B C10B C15B 6.6(7) . . . . ?
N8B C10B N11B C12B 179.3(4) . . . . ?
C15B C10B N11B C12B 0.4(7) . . . . ?
N8B C10B N11B Cu1 -0.7(5) . . . . ?
C15B C10B N11B Cu1 -179.7(3) . . . . ?
C10B N11B C12B C13B -1.1(7) . . . . ?
Cu1 N11B C12B C13B 179.0(4) . . . . ?
N11B C12B C13B C14B 0.9(8) . . . . ?
C12B C13B C14B C15B 0.0(8) . . . . ?
C13B C14B C15B C10B -0.6(8) . . . . ?
N11B C10B C15B C14B 0.4(7) . . . . ?
N8B C10B C15B C14B -178.4(4) . . . . ?
C12F C1F O1F C2F -152.8(4) . . . . ?
C11F C1F O1F C2F 83.9(5) . . . . ?
C1F O1F C2F C21F 87.8(5) . . . . ?
C1F O1F C2F C22F -148.8(4) . . . . ?

_refine_diff_density_max         1.907
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.096



