# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ok
_audit_block_doi                 10.5517/ccdc.csd.cc25t258
_database_code_depnum_ccdc_archive 'CCDC 2020089'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1DT01821C 2021
loop_
_audit_author_name
_audit_author_address
Py
;Changshu Institute of Technology
China
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H25 B2 Cu F8 N5 O0'
_chemical_formula_weight         584.62

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   14.002(4)
_cell_length_b                   11.085(3)
_cell_length_c                   15.701(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.935(5)
_cell_angle_gamma                90.00
_cell_volume                     2428.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5001
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.64

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8165
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.71
_reflns_number_total             2817
_reflns_number_gt                2518
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2817
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.09511(3) 0.2500 0.02097(17) Uani 1 2 d S . .
N1 N 0.5000 -0.0801(2) 0.2500 0.0271(6) Uani 1 2 d S . .
N2 N 0.38459(13) 0.06557(17) 0.16102(11) 0.0236(4) Uani 1 1 d . . .
N3 N 0.53385(13) 0.21841(16) 0.15609(11) 0.0261(4) Uani 1 1 d . . .
C1 C 0.30489(16) 0.1549(2) 0.15986(16) 0.0343(5) Uani 1 1 d . . .
H1A H 0.2586 0.1379 0.1127 0.051 Uiso 1 1 calc R . .
H1B H 0.3300 0.2348 0.1538 0.051 Uiso 1 1 calc R . .
H1C H 0.2747 0.1497 0.2124 0.051 Uiso 1 1 calc R . .
C2 C 0.58553(17) 0.3204(2) 0.16084(16) 0.0328(5) Uani 1 1 d . . .
H2A H 0.6153 0.3438 0.2135 0.039 Uiso 1 1 calc R . .
C4 C 0.55275(18) 0.3575(2) 0.01179(16) 0.0367(5) Uani 1 1 d . . .
H4A H 0.5612 0.4030 -0.0367 0.044 Uiso 1 1 calc R . .
C6 C 0.42618(16) -0.1394(2) 0.20928(13) 0.0281(5) Uani 1 1 d . . .
C8 C 0.5961(2) 0.3915(2) 0.0909(2) 0.0387(6) Uani 1 1 d . . .
H8A H 0.6320 0.4621 0.0964 0.046 Uiso 1 1 calc R . .
C9 C 0.49683(17) 0.2547(2) 0.00640(14) 0.0323(5) Uani 1 1 d . . .
H9A H 0.4645 0.2315 -0.0452 0.039 Uiso 1 1 calc R . .
C10 C 0.49000(15) 0.18698(19) 0.07986(13) 0.0259(4) Uani 1 1 d . . .
C14 C 0.43233(17) 0.0727(2) 0.08045(14) 0.0282(5) Uani 1 1 d . . .
H14A H 0.3845 0.0718 0.0319 0.034 Uiso 1 1 calc R . .
H14B H 0.4740 0.0035 0.0759 0.034 Uiso 1 1 calc R . .
C21 C 0.5000 -0.3255(3) 0.2500 0.0462(9) Uani 1 2 d S . .
H21A H 0.5000 -0.4091 0.2500 0.055 Uiso 1 2 d SR . .
C22 C 0.4239(2) -0.2641(2) 0.20779(16) 0.0410(6) Uani 1 1 d . . .
H22A H 0.3729 -0.3054 0.1793 0.049 Uiso 1 1 calc R . .
C23 C 0.34694(16) -0.0585(2) 0.17193(14) 0.0299(5) Uani 1 1 d . . .
H23A H 0.3212 -0.0899 0.1170 0.036 Uiso 1 1 calc R . .
H23B H 0.2955 -0.0564 0.2096 0.036 Uiso 1 1 calc R . .
F1 F 0.31667(14) 0.47730(18) 0.17735(11) 0.0562(5) Uani 1 1 d . . .
F2 F 0.16780(17) 0.4251(3) 0.12465(12) 0.0802(8) Uani 1 1 d . . .
F3 F 0.28616(16) 0.4370(3) 0.03749(13) 0.0766(7) Uani 1 1 d . . .
F4 F 0.2323(2) 0.6046(2) 0.0908(3) 0.0998(10) Uani 1 1 d . . .
B1 B 0.2494(2) 0.4862(3) 0.10830(17) 0.0364(6) Uani 1 1 d . . .


_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 N1 1.942(3) . ?
Cu1 N2 2.0693(17) . ?
Cu1 N2 2.0693(17) 2_655 ?
Cu1 N3 2.0945(18) . ?
Cu1 N3 2.0946(18) 2_655 ?
N1 C6 1.340(2) 2_655 ?
N1 C6 1.340(2) . ?
N2 C1 1.491(3) . ?
N2 C23 1.488(3) . ?
N2 C14 1.483(3) . ?
N3 C2 1.341(3) . ?
N3 C10 1.343(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C8 1.370(4) . ?
C2 H2A 0.9300 . ?
C4 C9 1.381(4) . ?
C4 C8 1.387(4) . ?
C4 H4A 0.9300 . ?
C6 C22 1.382(4) . ?
C6 C23 1.506(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(3) . ?
C9 H9A 0.9300 . ?
C10 C14 1.503(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C21 C22 1.384(3) . ?
C21 C22 1.384(3) 2_655 ?
C21 H21A 0.9273 . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
F1 B1 1.377(3) . ?
F2 B1 1.371(4) . ?
F3 B1 1.377(4) . ?
F4 B1 1.358(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 80.89(5) . . ?
N1 Cu1 N2 80.89(5) . 2_655 ?
N2 Cu1 N2 161.79(11) . 2_655 ?
N1 Cu1 N3 130.73(5) . . ?
N2 Cu1 N3 80.73(7) . . ?
N2 Cu1 N3 111.57(7) 2_655 . ?
N1 Cu1 N3 130.73(5) . 2_655 ?
N2 Cu1 N3 111.58(7) . 2_655 ?
N2 Cu1 N3 80.72(7) 2_655 2_655 ?
N3 Cu1 N3 98.54(11) . 2_655 ?
C6 N1 C6 121.3(3) 2_655 . ?
C6 N1 Cu1 119.37(14) 2_655 . ?
C6 N1 Cu1 119.37(14) . . ?
C1 N2 C23 110.07(18) . . ?
C1 N2 C14 110.24(18) . . ?
C23 N2 C14 109.73(17) . . ?
C1 N2 Cu1 116.31(14) . . ?
C23 N2 Cu1 109.41(13) . . ?
C14 N2 Cu1 100.63(13) . . ?
C2 N3 C10 118.12(19) . . ?
C2 N3 Cu1 131.66(16) . . ?
C10 N3 Cu1 110.14(14) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 C8 122.4(2) . . ?
N3 C2 H2A 118.8 . . ?
C8 C2 H2A 118.8 . . ?
C9 C4 C8 118.8(2) . . ?
C9 C4 H4A 120.6 . . ?
C8 C4 H4A 120.6 . . ?
C22 C6 N1 120.9(2) . . ?
C22 C6 C23 125.0(2) . . ?
N1 C6 C23 114.0(2) . . ?
C4 C8 C2 119.5(2) . . ?
C4 C8 H8A 120.3 . . ?
C2 C8 H8A 120.3 . . ?
C4 C9 C10 118.4(2) . . ?
C4 C9 H9A 120.8 . . ?
C10 C9 H9A 120.8 . . ?
N3 C10 C9 122.8(2) . . ?
N3 C10 C14 114.69(18) . . ?
C9 C10 C14 122.49(19) . . ?
N2 C14 C10 109.40(18) . . ?
N2 C14 H14A 109.8 . . ?
C10 C14 H14A 109.8 . . ?
N2 C14 H14B 109.8 . . ?
C10 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C22 C21 C22 121.1(3) . 2_655 ?
C22 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 2_655 . ?
C6 C22 C21 117.9(3) . . ?
C6 C22 H22A 121.0 . . ?
C21 C22 H22A 121.0 . . ?
N2 C23 C6 109.80(18) . . ?
N2 C23 H23A 109.7 . . ?
C6 C23 H23A 109.7 . . ?
N2 C23 H23B 109.7 . . ?
C6 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
F4 B1 F1 109.0(3) . . ?
F4 B1 F3 107.0(3) . . ?
F1 B1 F3 109.2(3) . . ?
F4 B1 F2 112.3(3) . . ?
F1 B1 F2 110.0(2) . . ?
F3 B1 F2 109.3(2) . . ?

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
N2 Cu1 N1 C6 170.12(11) . . . 2_655 ?
N2 Cu1 N1 C6 -9.88(11) 2_655 . . 2_655 ?
N3 Cu1 N1 C6 100.82(12) . . . 2_655 ?
N3 Cu1 N1 C6 -79.18(12) 2_655 . . 2_655 ?
N2 Cu1 N1 C6 -9.88(11) . . . . ?
N2 Cu1 N1 C6 170.12(11) 2_655 . . . ?
N3 Cu1 N1 C6 -79.18(12) . . . . ?
N3 Cu1 N1 C6 100.82(12) 2_655 . . . ?
N1 Cu1 N2 C1 146.09(16) . . . . ?
N2 Cu1 N2 C1 146.09(16) 2_655 . . . ?
N3 Cu1 N2 C1 -79.82(16) . . . . ?
N3 Cu1 N2 C1 15.75(18) 2_655 . . . ?
N1 Cu1 N2 C23 20.62(13) . . . . ?
N2 Cu1 N2 C23 20.62(13) 2_655 . . . ?
N3 Cu1 N2 C23 154.71(15) . . . . ?
N3 Cu1 N2 C23 -109.71(15) 2_655 . . . ?
N1 Cu1 N2 C14 -94.87(13) . . . . ?
N2 Cu1 N2 C14 -94.88(13) 2_655 . . . ?
N3 Cu1 N2 C14 39.22(14) . . . . ?
N3 Cu1 N2 C14 134.79(13) 2_655 . . . ?
N1 Cu1 N3 C2 -136.32(19) . . . . ?
N2 Cu1 N3 C2 154.3(2) . . . . ?
N2 Cu1 N3 C2 -39.7(2) 2_655 . . . ?
N3 Cu1 N3 C2 43.68(19) 2_655 . . . ?
N1 Cu1 N3 C10 47.13(17) . . . . ?
N2 Cu1 N3 C10 -22.24(15) . . . . ?
N2 Cu1 N3 C10 143.79(14) 2_655 . . . ?
N3 Cu1 N3 C10 -132.87(17) 2_655 . . . ?
C10 N3 C2 C8 -1.1(4) . . . . ?
Cu1 N3 C2 C8 -177.4(2) . . . . ?
C6 N1 C6 C22 -0.18(16) 2_655 . . . ?
Cu1 N1 C6 C22 179.83(16) . . . . ?
C6 N1 C6 C23 176.32(19) 2_655 . . . ?
Cu1 N1 C6 C23 -3.67(19) . . . . ?
C9 C4 C8 C2 2.5(4) . . . . ?
N3 C2 C8 C4 -0.5(4) . . . . ?
C8 C4 C9 C10 -2.9(4) . . . . ?
C2 N3 C10 C9 0.7(3) . . . . ?
Cu1 N3 C10 C9 177.73(18) . . . . ?
C2 N3 C10 C14 -179.0(2) . . . . ?
Cu1 N3 C10 C14 -2.0(2) . . . . ?
C4 C9 C10 N3 1.3(4) . . . . ?
C4 C9 C10 C14 -179.0(2) . . . . ?
C1 N2 C14 C10 72.0(2) . . . . ?
C23 N2 C14 C10 -166.58(18) . . . . ?
Cu1 N2 C14 C10 -51.33(19) . . . . ?
N3 C10 C14 N2 37.5(3) . . . . ?
C9 C10 C14 N2 -142.2(2) . . . . ?
N1 C6 C22 C21 0.3(3) . . . . ?
C23 C6 C22 C21 -175.76(18) . . . . ?
C22 C21 C22 C6 -0.16(15) 2_655 . . . ?
C1 N2 C23 C6 -156.40(18) . . . . ?
C14 N2 C23 C6 82.1(2) . . . . ?
Cu1 N2 C23 C6 -27.4(2) . . . . ?
C22 C6 C23 N2 -162.6(2) . . . . ?
N1 C6 C23 N2 21.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.71
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_ok_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2305144'
loop_
_audit_author_name
_audit_author_address
'Junyu Shen'
;University
China
;
_audit_update_record             
;
2023-11-01 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H29 Cu N5, 2(B F4)'
_chemical_formula_sum            'C19 H29 B2 Cu F8 N5'
_chemical_formula_weight         564.63
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.2265(18)
_cell_length_b                   25.288(3)
_cell_length_c                   14.4222(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.422(3)
_cell_angle_gamma                90
_cell_volume                     4922.7(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0856 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8117.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            83272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.708
_diffrn_reflns_theta_min         1.611
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7451
_reflns_number_total             11442
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         11442
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+9.1913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F2-F17
 2.2 with sigma of 0.01
 F5-B2 \\sim F20-B2
 with sigma of 0.02
 F8-B2 \\sim F22-B2
 with sigma of 0.02
 B2-F6 \\sim B2-F19
 with sigma of 0.02
 B2-F7 \\sim B2-F21
 with sigma of 0.02
 F6-B2 \\sim F19-B2
 with sigma of 0.02
 F7-B2 \\sim F21-B2
 with sigma of 0.02
 F20-B2 \\sim F5-B2
 with sigma of 0.02
 F22-B2 \\sim F8-B2
 with sigma of 0.02
 F11-B3 \\sim F24-B3
 with sigma of 0.02
 F10-B3 \\sim F25-B3
 with sigma of 0.02
 B3-F9 \\sim B3-F1A
 with sigma of 0.02
 F25-B3 \\sim F10-B3
 with sigma of 0.02
 F24-B3 \\sim F11-B3
 with sigma of 0.02
 F12-B3 \\sim F23-B3
 with sigma of 0.02
 F9-B3 \\sim F1A-B3
 with sigma of 0.02
 F15-B4 \\sim F28-B4
 with sigma of 0.02
 F14-B4 \\sim F27-B4
 with sigma of 0.02
 F16-B4 \\sim F26-B4
 with sigma of 0.02
 F28-B4 \\sim F15-B4
 with sigma of 0.02
 F13-B4 \\sim F29-B4
 with sigma of 0.02
 F3-B1 \\sim F17-B1
 with sigma of 0.02
 F17-B1 \\sim F3-B1
 with sigma of 0.02
 F4-B1 \\sim F18-B1
 with sigma of 0.02
3. Rigid bond restraints
 F25, B3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
F7 \\sim F6 \\sim F8 \\sim B2 \\sim F5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F5 \\sim F7 \\sim F8 \\sim F6: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F21 \\sim F22 \\sim F19 \\sim B2 \\sim F20: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
F11 \\sim F12 \\sim F9 \\sim F10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F25 \\sim F1A \\sim F23 \\sim F24: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
F14 \\sim B4 \\sim F13 \\sim F15 \\sim F16: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
F29 \\sim F27 \\sim F26 \\sim F28 \\sim B4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
F3 \\sim F4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
F18 \\sim F17: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(F7) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F8) \\sim
Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F7) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(B2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(B2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F25) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F1A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F13) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(B4) \\sim Ueq, Uanis(F14)
\\sim Ueq, Uanis(F16) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F27) \\sim Ueq, Uanis(B4) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F29)
\\sim Ueq, Uanis(F28) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F18) \\sim Ueq, Uanis(F17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(F21)=Sof(F22)=Sof(F19)=Sof(F20)=1-FVAR(1)
 Sof(F5)=Sof(F8)=Sof(F6)=Sof(F7)=FVAR(1)
 Sof(F24)=Sof(F23)=Sof(F25)=Sof(F1A)=1-FVAR(2)
 Sof(F12)=Sof(F11)=Sof(F10)=Sof(F9)=FVAR(2)
 Sof(F28)=Sof(F26)=Sof(F29)=Sof(F27)=1-FVAR(3)
 Sof(F15)=Sof(F13)=Sof(F16)=Sof(F14)=FVAR(3)
 Sof(F17)=Sof(F18)=1-FVAR(4)
 Sof(F3)=Sof(F4)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C33(H33A,H33B), C25(H25A,H25B), C13(H13A,H13B),
 C31(H31A,H31B), C28(H28A,H28B), C8(H8A,H8B), C11(H11A,H11B), C30(H30A,H30B),
 C27(H27A,H27B), C10(H10A,H10B)
6.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C9(H9A,H9B,
 H9C), C29(H29A,H29B,H29C), C12(H12A,H12B,H12C)
6.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C38(H38), C23(H23), C37(H37), C20(H20), C21(H21), C2(H2), C4(H4),
 C3(H3), C22(H22), C1(H1), C17(H17), C15(H15), C35(H35), C36(H36), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.84770(4) 0.44815(2) 0.68606(4) 0.03106(16) Uani 1 1 d . . . . .
Cu2 Cu 0.96401(4) 0.20784(2) 0.41100(4) 0.03564(17) Uani 1 1 d . . . . .
N10 N 0.7778(3) 0.45246(16) 0.5412(3) 0.0342(9) Uani 1 1 d . . . . .
N3 N 1.1106(3) 0.21070(17) 0.4408(3) 0.0391(10) Uani 1 1 d . . . . .
N6 N 0.8218(3) 0.37136(16) 0.6960(3) 0.0349(9) Uani 1 1 d . . . . .
C26 C 0.8977(4) 0.4405(3) 0.8984(4) 0.0558(15) Uani 1 1 d . . . . .
H26A H 0.845779 0.414796 0.887958 0.084 Uiso 1 1 calc R U . . .
H26B H 0.946503 0.434553 0.960942 0.084 Uiso 1 1 calc R U . . .
H26C H 0.870459 0.475368 0.896879 0.084 Uiso 1 1 calc R U . . .
N2 N 0.9712(3) 0.17461(17) 0.5402(3) 0.0391(10) Uani 1 1 d . . . . .
N7 N 0.9445(3) 0.43571(17) 0.8208(3) 0.0393(10) Uani 1 1 d . . . . .
C18 C 1.0011(4) 0.2009(2) 0.6248(4) 0.0462(13) Uani 1 1 d . . . . .
H18 H 1.020140 0.236126 0.624677 0.055 Uiso 1 1 calc R U . . .
N4 N 0.8172(3) 0.2274(2) 0.3746(3) 0.0534(12) Uani 1 1 d . . . . .
C6 C 1.0616(5) 0.2900(2) 0.3472(4) 0.0525(15) Uani 1 1 d . . . . .
H6A H 1.050343 0.317685 0.389036 0.063 Uiso 1 1 calc R U . . .
H6B H 1.080917 0.306473 0.295234 0.063 Uiso 1 1 calc R U . . .
N1 N 0.9077(4) 0.12596(19) 0.3588(3) 0.0540(12) Uani 1 1 d . . . . .
N9 N 0.7114(3) 0.49551(16) 0.6874(3) 0.0396(10) Uani 1 1 d . . . . .
N8 N 0.9137(3) 0.52124(18) 0.6933(4) 0.0502(12) Uani 1 1 d . . . . .
C7 C 0.8795(5) 0.2922(2) 0.2856(4) 0.0649(18) Uani 1 1 d . . . . .
H7A H 0.866998 0.310569 0.223826 0.078 Uiso 1 1 calc R U . . .
H7B H 0.888958 0.318501 0.336827 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6455(4) 0.4956(2) 0.5855(4) 0.0449(13) Uani 1 1 d . . . . .
H33A H 0.617857 0.530824 0.569820 0.054 Uiso 1 1 calc R U . . .
H33B H 0.590875 0.471613 0.580260 0.054 Uiso 1 1 calc R U . . .
N5 N 0.9697(3) 0.25912(17) 0.3050(3) 0.0440(11) Uani 1 1 d . . . . .
C38 C 0.8158(4) 0.4325(2) 0.4741(4) 0.0480(13) Uani 1 1 d . . . . .
H38 H 0.873686 0.412709 0.495393 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8887(5) 0.2928(2) 0.7810(4) 0.0535(15) Uani 1 1 d . . . . .
H23 H 0.939304 0.275892 0.828922 0.064 Uiso 1 1 calc R U . . .
C25 C 0.9794(4) 0.3807(2) 0.8194(4) 0.0464(13) Uani 1 1 d . . . . .
H25A H 1.007902 0.367843 0.885774 0.056 Uiso 1 1 calc R U . . .
H25B H 1.030129 0.379484 0.787677 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8941(4) 0.3465(2) 0.7654(3) 0.0401(12) Uani 1 1 d . . . . .
C37 C 0.7726(5) 0.4403(3) 0.3761(4) 0.0582(16) Uani 1 1 d . . . . .
H37 H 0.800184 0.425711 0.331445 0.070 Uiso 1 1 calc R U . . .
C14 C 0.9441(4) 0.1242(2) 0.5396(4) 0.0469(13) Uani 1 1 d . . . . .
C20 C 0.7431(4) 0.3437(2) 0.6423(4) 0.0428(12) Uani 1 1 d . . . . .
H20 H 0.693135 0.361173 0.594538 0.051 Uiso 1 1 calc R U . . .
C13 C 0.9196(5) 0.0940(2) 0.4461(5) 0.0613(17) Uani 1 1 d . . . . .
H13A H 0.971706 0.068348 0.451409 0.074 Uiso 1 1 calc R U . . .
H13B H 0.858705 0.074616 0.437629 0.074 Uiso 1 1 calc R U . . .
C31 C 0.7543(4) 0.5481(2) 0.7171(5) 0.0533(15) Uani 1 1 d . . . . .
H31A H 0.783733 0.548994 0.787601 0.064 Uiso 1 1 calc R U . . .
H31B H 0.702026 0.574371 0.698884 0.064 Uiso 1 1 calc R U . . .
C28 C 0.9796(4) 0.5265(2) 0.7961(5) 0.0640(18) Uani 1 1 d . . . . .
H28A H 0.941521 0.539002 0.836892 0.077 Uiso 1 1 calc R U . . .
H28B H 1.031131 0.552253 0.799285 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7338(5) 0.2902(2) 0.6556(4) 0.0538(15) Uani 1 1 d . . . . .
H21 H 0.678239 0.271806 0.618151 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7937(5) 0.2579(3) 0.2823(5) 0.0681(18) Uani 1 1 d . . . . .
H8A H 0.735229 0.279372 0.274334 0.082 Uiso 1 1 calc R U . . .
H8B H 0.780259 0.233824 0.227271 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8040(5) 0.1358(3) 0.3058(5) 0.0685(18) Uani 1 1 d . . . . .
H11A H 0.767073 0.103041 0.298893 0.082 Uiso 1 1 calc R U . . .
H11B H 0.797774 0.148858 0.240845 0.082 Uiso 1 1 calc R U . . .
C5 C 1.1418(4) 0.2541(2) 0.4050(3) 0.0440(13) Uani 1 1 d . . . . .
C2 C 1.2769(4) 0.1830(3) 0.5097(4) 0.0564(15) Uani 1 1 d . . . . .
H2 H 1.322073 0.157742 0.543954 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9756(5) 0.2314(2) 0.2160(4) 0.0592(16) Uani 1 1 d . . . . .
H19A H 0.916287 0.211157 0.187916 0.089 Uiso 1 1 calc R U . . .
H19B H 0.982457 0.256940 0.169350 0.089 Uiso 1 1 calc R U . . .
H19C H 1.031861 0.208160 0.233347 0.089 Uiso 1 1 calc R U . . .
C4 C 1.2406(5) 0.2638(3) 0.4239(4) 0.0595(17) Uani 1 1 d . . . . .
H4 H 1.261375 0.294604 0.400991 0.071 Uiso 1 1 calc R U . . .
C3 C 1.3089(5) 0.2279(3) 0.4768(4) 0.0638(18) Uani 1 1 d . . . . .
H3 H 1.376338 0.234085 0.489992 0.077 Uiso 1 1 calc R U . . .
C30 C 0.8320(5) 0.5619(2) 0.6704(5) 0.0603(17) Uani 1 1 d . . . . .
H30A H 0.859962 0.596195 0.693722 0.072 Uiso 1 1 calc R U . . .
H30B H 0.801403 0.564149 0.600132 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8085(5) 0.2649(2) 0.7255(5) 0.0568(16) Uani 1 1 d . . . . .
H22 H 0.804550 0.228668 0.735074 0.068 Uiso 1 1 calc R U . . .
C32 C 0.6542(4) 0.4781(3) 0.7507(4) 0.0554(15) Uani 1 1 d . . . . .
H32A H 0.626694 0.443719 0.730311 0.083 Uiso 1 1 calc R U . . .
H32B H 0.696878 0.476391 0.817144 0.083 Uiso 1 1 calc R U . . .
H32C H 0.601555 0.502744 0.745937 0.083 Uiso 1 1 calc R U . . .
C1 C 1.1768(4) 0.1756(2) 0.4917(4) 0.0481(13) Uani 1 1 d . . . . .
H1 H 1.154958 0.145480 0.515659 0.058 Uiso 1 1 calc R U . . .
C17 C 1.0048(5) 0.1779(3) 0.7116(4) 0.0606(17) Uani 1 1 d . . . . .
H17 H 1.026964 0.196804 0.769817 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6942(4) 0.4800(2) 0.5107(4) 0.0391(11) Uani 1 1 d . . . . .
C27 C 1.0254(4) 0.4744(2) 0.8328(5) 0.0574(16) Uani 1 1 d . . . . .
H27A H 1.068394 0.463189 0.796028 0.069 Uiso 1 1 calc R U . . .
H27B H 1.064742 0.477175 0.901178 0.069 Uiso 1 1 calc R U . . .
C15 C 0.9440(5) 0.0991(3) 0.6250(5) 0.0684(19) Uani 1 1 d . . . . .
H15 H 0.922895 0.064238 0.623416 0.082 Uiso 1 1 calc R U . . .
C35 C 0.6485(4) 0.4906(3) 0.4127(4) 0.0555(15) Uani 1 1 d . . . . .
H35 H 0.591833 0.511413 0.393022 0.067 Uiso 1 1 calc R U . . .
C36 C 0.6876(5) 0.4700(3) 0.3449(4) 0.0655(18) Uani 1 1 d . . . . .
H36 H 0.656882 0.476168 0.278627 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7910(5) 0.2578(3) 0.4509(5) 0.0667(18) Uani 1 1 d . . . . .
H9A H 0.806866 0.237281 0.509839 0.100 Uiso 1 1 calc R U . . .
H9B H 0.827750 0.290286 0.463479 0.100 Uiso 1 1 calc R U . . .
H9C H 0.721319 0.265483 0.428765 0.100 Uiso 1 1 calc R U . . .
C10 C 0.7614(4) 0.1756(3) 0.3584(5) 0.0666(18) Uani 1 1 d . . . . .
H10A H 0.762867 0.161163 0.421145 0.080 Uiso 1 1 calc R U . . .
H10B H 0.692711 0.182073 0.320770 0.080 Uiso 1 1 calc R U . . .
C16 C 0.9748(6) 0.1259(3) 0.7108(5) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.975653 0.109386 0.768653 0.087 Uiso 1 1 calc R U . . .
F1 F 1.6241(3) 0.10001(14) 0.5593(3) 0.0763(11) Uani 1 1 d . . . . .
F2 F 1.6730(4) 0.16084(16) 0.6804(3) 0.0905(13) Uani 1 1 d D . . . .
F15 F 0.7582(10) 0.5038(4) 1.1481(9) 0.092(4) Uani 0.730(10) 1 d D U P A 1
F12 F 0.5534(12) 0.1000(5) 0.1340(9) 0.142(6) Uani 0.771(14) 1 d D U P B 1
F3 F 1.5981(14) 0.1889(4) 0.5226(7) 0.077(4) Uani 0.54(3) 1 d D U P C 1
F11 F 0.4850(4) 0.1647(4) 0.0188(5) 0.082(2) Uani 0.771(14) 1 d D U P B 1
F13 F 0.7779(6) 0.4176(2) 1.1497(5) 0.103(3) Uani 0.730(10) 1 d D U P A 1
F10 F 0.6018(8) 0.1790(3) 0.1549(8) 0.142(5) Uani 0.771(14) 1 d D U P B 1
F16 F 0.6304(5) 0.4529(4) 1.0797(8) 0.116(3) Uani 0.730(10) 1 d D U P A 1
F14 F 0.7509(10) 0.4641(4) 1.0157(6) 0.139(4) Uani 0.730(10) 1 d D U P A 1
F4 F 1.5289(12) 0.1468(7) 0.6138(16) 0.113(6) Uani 0.54(3) 1 d D U P C 1
B3 B 0.5676(6) 0.1428(3) 0.0857(5) 0.0559(18) Uani 1 1 d D U . . .
C29 C 0.9710(5) 0.5264(3) 0.6252(6) 0.074(2) Uani 1 1 d . . . . .
H29A H 0.927426 0.522899 0.559330 0.111 Uiso 1 1 calc R U . . .
H29B H 1.002344 0.560463 0.633290 0.111 Uiso 1 1 calc R U . . .
H29C H 1.020585 0.499242 0.638304 0.111 Uiso 1 1 calc R U . . .
B1 B 1.6162(6) 0.1502(3) 0.5881(5) 0.0548(18) Uani 1 1 d D . . . .
C12 C 0.9551(7) 0.0983(3) 0.2949(6) 0.090(2) Uani 1 1 d . . . . .
H12A H 1.023556 0.091919 0.330360 0.134 Uiso 1 1 calc R U . . .
H12B H 0.922093 0.065234 0.274054 0.134 Uiso 1 1 calc R U . . .
H12C H 0.950390 0.119848 0.238789 0.134 Uiso 1 1 calc R U . . .
B4 B 0.7274(6) 0.4592(3) 1.0935(6) 0.0651(18) Uani 1 1 d D U . . .
F9 F 0.6366(7) 0.1297(4) 0.0439(7) 0.131(4) Uani 0.771(14) 1 d D U P B 1
F5 F 1.5506(10) 0.3783(8) 0.4545(10) 0.113(5) Uani 0.499(15) 1 d D U P D 1
F8 F 1.3974(8) 0.3508(6) 0.4027(7) 0.092(4) Uani 0.499(15) 1 d D U P D 1
B2 B 1.4777(7) 0.3570(4) 0.4841(7) 0.077(2) Uani 1 1 d D U . . .
F6 F 1.5003(8) 0.3105(5) 0.5223(13) 0.103(4) Uani 0.499(15) 1 d D U P D 1
F7 F 1.4784(16) 0.3877(7) 0.5616(13) 0.160(6) Uani 0.499(15) 1 d D U P D 1
F21 F 1.5052(11) 0.3595(8) 0.5819(7) 0.129(5) Uani 0.501(15) 1 d D U P D 2
F22 F 1.3781(7) 0.3706(5) 0.4605(15) 0.127(5) Uani 0.501(15) 1 d D U P D 2
F19 F 1.5047(13) 0.3113(5) 0.4578(14) 0.141(5) Uani 0.501(15) 1 d D U P D 2
F20 F 1.5144(11) 0.3993(4) 0.4526(11) 0.084(4) Uani 0.501(15) 1 d D U P D 2
F24 F 0.5090(19) 0.1367(10) -0.0077(10) 0.072(6) Uani 0.229(14) 1 d D U P B 2
F23 F 0.535(2) 0.0959(7) 0.114(2) 0.051(6) Uani 0.229(14) 1 d D U P B 2
F25 F 0.548(2) 0.1742(10) 0.1527(16) 0.097(7) Uani 0.229(14) 1 d D U P B 2
F1A F 0.6482(12) 0.1712(12) 0.0875(15) 0.081(7) Uani 0.229(14) 1 d D U P B 2
F28 F 0.740(3) 0.5017(8) 1.1548(14) 0.054(6) Uani 0.270(10) 1 d D U P A 2
F26 F 0.6575(19) 0.4639(9) 1.0004(13) 0.114(6) Uani 0.270(10) 1 d D U P A 2
F29 F 0.6693(19) 0.4246(8) 1.1216(14) 0.093(5) Uani 0.270(10) 1 d D U P A 2
F27 F 0.8009(10) 0.4355(8) 1.0756(18) 0.086(6) Uani 0.270(10) 1 d D U P A 2
F17 F 1.652(2) 0.1803(8) 0.5279(9) 0.113(7) Uani 0.46(3) 1 d D U P C 2
F18 F 1.5172(9) 0.1603(11) 0.576(2) 0.120(8) Uani 0.46(3) 1 d D 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
Cu1 N10 2.013(4) . ?
Cu1 N6 1.990(4) . ?
Cu1 N7 2.020(4) . ?
Cu1 N9 2.285(4) . ?
Cu1 N8 2.061(4) . ?
Cu2 N3 1.993(4) . ?
Cu2 N2 2.016(4) . ?
Cu2 N4 2.047(5) . ?
Cu2 N1 2.262(5) . ?
Cu2 N5 2.025(4) . ?
N10 C38 1.346(7) . ?
N10 C34 1.327(6) . ?
N3 C5 1.347(6) . ?
N3 C1 1.333(7) . ?
N6 C24 1.344(6) . ?
N6 C20 1.339(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 N7 1.477(7) . ?
N2 C18 1.337(6) . ?
N2 C14 1.331(7) . ?
N7 C25 1.480(6) . ?
N7 C27 1.479(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.366(8) . ?
N4 C8 1.480(8) . ?
N4 C9 1.483(7) . ?
N4 C10 1.512(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N5 1.478(7) . ?
C6 C5 1.490(8) . ?
N1 C13 1.459(7) . ?
N1 C11 1.454(8) . ?
N1 C12 1.478(8) . ?
N9 C33 1.473(6) . ?
N9 C31 1.469(6) . ?
N9 C32 1.469(7) . ?
N8 C28 1.488(8) . ?
N8 C30 1.508(7) . ?
N8 C29 1.467(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N5 1.483(7) . ?
C7 C8 1.487(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.508(7) . ?
N5 C19 1.489(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.366(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(7) . ?
C23 C22 1.366(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.493(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.374(8) . ?
C14 C13 1.493(8) . ?
C14 C15 1.385(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.506(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.492(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.498(9) . ?
C5 C4 1.366(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(9) . ?
C2 C1 1.377(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.373(9) . ?
C3 H3 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C22 H22 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C1 H1 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.382(9) . ?
C34 C35 1.382(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.356(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(8) . ?
C36 H36 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
F1 B1 1.352(8) . ?
F2 B1 1.347(7) . ?
F15 B4 1.367(10) . ?
F12 B3 1.336(10) . ?
F3 B1 1.328(10) . ?
F11 B3 1.380(8) . ?
F13 B4 1.382(10) . ?
F10 B3 1.329(10) . ?
F16 B4 1.340(10) . ?
F14 B4 1.274(10) . ?
F4 B1 1.407(14) . ?
B3 F9 1.346(9) . ?
B3 F24 1.351(14) . ?
B3 F23 1.379(16) . ?
B3 F25 1.342(17) . ?
B3 F1A 1.347(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
B1 F17 1.365(12) . ?
B1 F18 1.387(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
B4 F28 1.368(16) . ?
B4 F26 1.402(16) . ?
B4 F29 1.352(15) . ?
B4 F27 1.298(14) . ?
F5 B2 1.352(13) . ?
F8 B2 1.364(11) . ?
B2 F6 1.296(12) . ?
B2 F7 1.358(15) . ?
B2 F21 1.342(14) . ?
B2 F22 1.391(13) . ?
B2 F19 1.311(14) . ?
B2 F20 1.332(12) . ?

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
N10 Cu1 N7 165.90(16) . . ?
N10 Cu1 N9 80.69(15) . . ?
N10 Cu1 N8 94.14(18) . . ?
N6 Cu1 N10 94.90(16) . . ?
N6 Cu1 N7 82.20(16) . . ?
N6 Cu1 N9 109.50(16) . . ?
N6 Cu1 N8 164.42(17) . . ?
N7 Cu1 N9 113.32(15) . . ?
N7 Cu1 N8 85.96(18) . . ?
N8 Cu1 N9 84.48(17) . . ?
N3 Cu2 N2 94.11(16) . . ?
N3 Cu2 N4 163.68(19) . . ?
N3 Cu2 N1 109.96(18) . . ?
N3 Cu2 N5 81.43(18) . . ?
N2 Cu2 N4 95.04(18) . . ?
N2 Cu2 N1 80.53(17) . . ?
N2 Cu2 N5 164.03(17) . . ?
N4 Cu2 N1 84.9(2) . . ?
N5 Cu2 N4 86.09(19) . . ?
N5 Cu2 N1 115.42(17) . . ?
C38 N10 Cu1 123.1(3) . . ?
C34 N10 Cu1 118.0(3) . . ?
C34 N10 C38 118.6(4) . . ?
C5 N3 Cu2 113.3(4) . . ?
C1 N3 Cu2 127.2(4) . . ?
C1 N3 C5 119.5(5) . . ?
C24 N6 Cu1 113.3(3) . . ?
C20 N6 Cu1 127.4(4) . . ?
C20 N6 C24 119.3(5) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
C18 N2 Cu2 123.0(4) . . ?
C14 N2 Cu2 117.6(3) . . ?
C14 N2 C18 119.3(4) . . ?
C26 N7 Cu1 112.5(3) . . ?
C26 N7 C25 108.7(4) . . ?
C26 N7 C27 112.2(4) . . ?
C25 N7 Cu1 105.2(3) . . ?
C27 N7 Cu1 106.2(3) . . ?
C27 N7 C25 111.8(4) . . ?
N2 C18 H18 118.9 . . ?
N2 C18 C17 122.2(6) . . ?
C17 C18 H18 118.9 . . ?
C8 N4 Cu2 106.2(4) . . ?
C8 N4 C9 111.1(5) . . ?
C8 N4 C10 110.7(5) . . ?
C9 N4 Cu2 114.2(4) . . ?
C9 N4 C10 108.7(5) . . ?
C10 N4 Cu2 105.8(4) . . ?
H6A C6 H6B 108.3 . . ?
N5 C6 H6A 109.8 . . ?
N5 C6 H6B 109.8 . . ?
N5 C6 C5 109.2(4) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C13 N1 Cu2 106.7(3) . . ?
C13 N1 C12 109.0(5) . . ?
C11 N1 Cu2 102.2(4) . . ?
C11 N1 C13 111.7(5) . . ?
C11 N1 C12 109.9(5) . . ?
C12 N1 Cu2 117.2(4) . . ?
C33 N9 Cu1 105.5(3) . . ?
C31 N9 Cu1 101.6(3) . . ?
C31 N9 C33 111.3(4) . . ?
C32 N9 Cu1 119.1(3) . . ?
C32 N9 C33 108.5(4) . . ?
C32 N9 C31 110.6(4) . . ?
C28 N8 Cu1 105.4(4) . . ?
C28 N8 C30 110.9(5) . . ?
C30 N8 Cu1 107.0(3) . . ?
C29 N8 Cu1 112.7(4) . . ?
C29 N8 C28 110.5(5) . . ?
C29 N8 C30 110.2(5) . . ?
H7A C7 H7B 108.3 . . ?
N5 C7 H7A 109.9 . . ?
N5 C7 H7B 109.9 . . ?
N5 C7 C8 109.1(5) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
N9 C33 H33A 108.5 . . ?
N9 C33 H33B 108.5 . . ?
N9 C33 C34 114.9(4) . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C6 N5 Cu2 105.6(3) . . ?
C6 N5 C7 112.3(5) . . ?
C6 N5 C19 108.7(4) . . ?
C7 N5 Cu2 105.4(3) . . ?
C7 N5 C19 112.6(4) . . ?
C19 N5 Cu2 112.1(3) . . ?
N10 C38 H38 118.7 . . ?
N10 C38 C37 122.6(5) . . ?
C37 C38 H38 118.7 . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(5) . . ?
N7 C25 H25A 109.8 . . ?
N7 C25 H25B 109.8 . . ?
N7 C25 C24 109.4(4) . . ?
H25A C25 H25B 108.2 . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
N6 C24 C23 120.8(5) . . ?
N6 C24 C25 114.9(4) . . ?
C23 C24 C25 124.2(5) . . ?
C38 C37 H37 120.7 . . ?
C38 C37 C36 118.6(5) . . ?
C36 C37 H37 120.7 . . ?
N2 C14 C13 118.6(5) . . ?
N2 C14 C15 121.0(6) . . ?
C15 C14 C13 120.2(6) . . ?
N6 C20 H20 119.0 . . ?
N6 C20 C21 122.1(5) . . ?
C21 C20 H20 119.0 . . ?
N1 C13 C14 115.3(5) . . ?
N1 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N9 C31 H31A 109.2 . . ?
N9 C31 H31B 109.2 . . ?
N9 C31 C30 112.1(4) . . ?
H31A C31 H31B 107.9 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
N8 C28 H28A 109.7 . . ?
N8 C28 H28B 109.7 . . ?
N8 C28 C27 110.0(5) . . ?
H28A C28 H28B 108.2 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(6) . . ?
C22 C21 H21 120.8 . . ?
N4 C8 C7 109.0(5) . . ?
N4 C8 H8A 109.9 . . ?
N4 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 C10 110.8(5) . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
N3 C5 C6 115.1(5) . . ?
N3 C5 C4 120.8(6) . . ?
C4 C5 C6 124.1(5) . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.2(6) . . ?
C1 C2 H2 120.4 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.7(6) . . ?
C3 C4 H4 120.1 . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
N8 C30 H30A 109.3 . . ?
N8 C30 H30B 109.3 . . ?
C31 C30 N8 111.6(5) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N9 C32 H32A 109.5 . . ?
N9 C32 H32B 109.5 . . ?
N9 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C1 C2 121.5(5) . . ?
N3 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C18 C17 H17 120.8 . . ?
C18 C17 C16 118.4(6) . . ?
C16 C17 H17 120.8 . . ?
N10 C34 C33 117.8(4) . . ?
N10 C34 C35 121.5(5) . . ?
C35 C34 C33 120.4(5) . . ?
N7 C27 C28 107.9(4) . . ?
N7 C27 H27A 110.1 . . ?
N7 C27 H27B 110.1 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(5) . . ?
C36 C35 H35 120.3 . . ?
C37 C36 H36 120.4 . . ?
C35 C36 C37 119.1(5) . . ?
C35 C36 H36 120.4 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.1 . . ?
N4 C10 H10B 109.1 . . ?
C11 C10 N4 112.5(5) . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.5(6) . . ?
C15 C16 H16 120.2 . . ?
F12 B3 F11 117.1(9) . . ?
F12 B3 F9 106.6(10) . . ?
F10 B3 F12 104.3(9) . . ?
F10 B3 F11 106.1(8) . . ?
F10 B3 F9 111.1(9) . . ?
F9 B3 F11 111.5(7) . . ?
F24 B3 F23 92.3(15) . . ?
F25 B3 F24 125.7(18) . . ?
F25 B3 F23 97.7(17) . . ?
F25 B3 F1A 92.1(15) . . ?
F1A B3 F24 109.4(12) . . ?
F1A B3 F23 144.5(17) . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F1 B1 F4 100.9(9) . . ?
F1 B1 F17 104.2(11) . . ?
F1 B1 F18 108.2(11) . . ?
F2 B1 F1 114.1(6) . . ?
F2 B1 F4 93.2(11) . . ?
F2 B1 F17 107.0(9) . . ?
F2 B1 F18 111.1(11) . . ?
F3 B1 F1 119.4(7) . . ?
F3 B1 F2 118.5(7) . . ?
F3 B1 F4 104.1(9) . . ?
F17 B1 F18 112.2(12) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F15 B4 F13 106.1(9) . . ?
F16 B4 F15 108.1(9) . . ?
F16 B4 F13 108.5(8) . . ?
F14 B4 F15 107.5(9) . . ?
F14 B4 F13 111.1(9) . . ?
F14 B4 F16 115.2(9) . . ?
F28 B4 F26 117.3(16) . . ?
F29 B4 F28 106.3(15) . . ?
F29 B4 F26 91.5(14) . . ?
F27 B4 F28 122.9(17) . . ?
F27 B4 F26 102.8(15) . . ?
F27 B4 F29 111.7(16) . . ?
F5 B2 F8 107.0(9) . . ?
F5 B2 F7 103.0(13) . . ?
F6 B2 F5 112.6(12) . . ?
F6 B2 F8 106.8(10) . . ?
F6 B2 F7 103.4(12) . . ?
F7 B2 F8 124.1(13) . . ?
F21 B2 F22 100.4(12) . . ?
F19 B2 F21 109.3(11) . . ?
F19 B2 F22 121.0(12) . . ?
F19 B2 F20 115.4(13) . . ?
F20 B2 F21 107.8(13) . . ?
F20 B2 F22 101.4(10) . . ?

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
Cu1 N10 C38 C37 -173.2(5) . . . . ?
Cu1 N10 C34 C33 -13.5(6) . . . . ?
Cu1 N10 C34 C35 171.6(4) . . . . ?
Cu1 N6 C24 C23 -179.0(4) . . . . ?
Cu1 N6 C24 C25 -1.0(5) . . . . ?
Cu1 N6 C20 C21 179.5(4) . . . . ?
Cu1 N7 C25 C24 -40.4(5) . . . . ?
Cu1 N7 C27 C28 44.4(5) . . . . ?
Cu1 N9 C33 C34 -16.0(5) . . . . ?
Cu1 N9 C31 C30 39.2(5) . . . . ?
Cu1 N8 C28 C27 37.0(6) . . . . ?
Cu1 N8 C30 C31 40.2(6) . . . . ?
Cu2 N3 C5 C6 -2.4(5) . . . . ?
Cu2 N3 C5 C4 176.0(4) . . . . ?
Cu2 N3 C1 C2 -178.0(4) . . . . ?
Cu2 N2 C18 C17 179.5(4) . . . . ?
Cu2 N2 C14 C13 5.8(7) . . . . ?
Cu2 N2 C14 C15 -177.9(4) . . . . ?
Cu2 N4 C8 C7 -37.8(6) . . . . ?
Cu2 N4 C10 C11 -40.0(6) . . . . ?
Cu2 N1 C13 C14 11.5(6) . . . . ?
Cu2 N1 C11 C10 -39.9(6) . . . . ?
N10 C38 C37 C36 0.7(10) . . . . ?
N10 C34 C35 C36 3.2(9) . . . . ?
N3 C5 C4 C3 2.6(8) . . . . ?
N6 C20 C21 C22 -0.8(8) . . . . ?
C26 N7 C25 C24 80.4(5) . . . . ?
C26 N7 C27 C28 -78.9(6) . . . . ?
N2 C18 C17 C16 -1.1(9) . . . . ?
N2 C14 C13 N1 -12.3(8) . . . . ?
N2 C14 C15 C16 -2.0(10) . . . . ?
N7 C25 C24 N6 28.5(6) . . . . ?
N7 C25 C24 C23 -153.6(5) . . . . ?
C18 N2 C14 C13 -174.6(5) . . . . ?
C18 N2 C14 C15 1.8(8) . . . . ?
C18 C17 C16 C15 0.8(10) . . . . ?
C6 C5 C4 C3 -179.1(5) . . . . ?
N1 C11 C10 N4 57.5(7) . . . . ?
N9 C33 C34 N10 20.7(7) . . . . ?
N9 C33 C34 C35 -164.3(5) . . . . ?
N9 C31 C30 N8 -56.9(7) . . . . ?
N8 C28 C27 N7 -55.8(6) . . . . ?
C33 N9 C31 C30 -72.6(6) . . . . ?
C33 C34 C35 C36 -171.6(6) . . . . ?
N5 C6 C5 N3 -26.1(6) . . . . ?
N5 C6 C5 C4 155.6(5) . . . . ?
N5 C7 C8 N4 55.5(7) . . . . ?
C38 N10 C34 C33 171.9(5) . . . . ?
C38 N10 C34 C35 -3.1(8) . . . . ?
C38 C37 C36 C35 -0.5(10) . . . . ?
C25 N7 C27 C28 158.6(5) . . . . ?
C24 N6 C20 C21 -0.2(7) . . . . ?
C24 C23 C22 C21 -0.6(9) . . . . ?
C14 N2 C18 C17 -0.2(8) . . . . ?
C14 C15 C16 C17 0.7(10) . . . . ?
C20 N6 C24 C23 0.8(7) . . . . ?
C20 N6 C24 C25 178.7(4) . . . . ?
C20 C21 C22 C23 1.2(9) . . . . ?
C13 N1 C11 C10 73.8(7) . . . . ?
C13 C14 C15 C16 174.3(6) . . . . ?
C31 N9 C33 C34 93.4(5) . . . . ?
C28 N8 C30 C31 -74.3(6) . . . . ?
C8 N4 C10 C11 74.6(7) . . . . ?
C8 C7 N5 Cu2 -43.1(5) . . . . ?
C8 C7 N5 C6 -157.5(5) . . . . ?
C8 C7 N5 C19 79.4(6) . . . . ?
C11 N1 C13 C14 -99.4(6) . . . . ?
C5 N3 C1 C2 0.8(8) . . . . ?
C5 C6 N5 Cu2 40.2(5) . . . . ?
C5 C6 N5 C7 154.5(4) . . . . ?
C5 C6 N5 C19 -80.2(5) . . . . ?
C5 C4 C3 C2 -0.1(9) . . . . ?
C3 C2 C1 N3 1.7(9) . . . . ?
C30 N8 C28 C27 152.4(5) . . . . ?
C22 C23 C24 N6 -0.4(8) . . . . ?
C22 C23 C24 C25 -178.1(5) . . . . ?
C32 N9 C33 C34 -144.7(5) . . . . ?
C32 N9 C31 C30 166.7(5) . . . . ?
C1 N3 C5 C6 178.6(5) . . . . ?
C1 N3 C5 C4 -3.0(7) . . . . ?
C1 C2 C3 C4 -2.0(9) . . . . ?
C34 N10 C38 C37 1.1(8) . . . . ?
C34 C35 C36 C37 -1.4(10) . . . . ?
C27 N7 C25 C24 -155.2(4) . . . . ?
C15 C14 C13 N1 171.3(6) . . . . ?
C9 N4 C8 C7 87.0(6) . . . . ?
C9 N4 C10 C11 -163.1(5) . . . . ?
C10 N4 C8 C7 -152.2(5) . . . . ?
C29 N8 C28 C27 -85.1(6) . . . . ?
C29 N8 C30 C31 163.0(5) . . . . ?
C12 N1 C13 C14 138.9(6) . . . . ?
C12 N1 C11 C10 -165.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
