# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1533862'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           expo

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   17.90529
_cell_length_b                   17.90529
_cell_length_c                   13.89904
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'
_symmetry_space_group_name_hall  'P -4 2n'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-y+1/2, -x+1/2, z+1/2'
7 '-x+1/2, y+1/2, -z+1/2'
8 'y+1/2, x+1/2, z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
F F1 0.6808 0.1397 1.3940 0.0538 1.0000 Uiso
F F2 0.7051 0.1277 1.2342 0.0641 1.0000 Uiso
F F3 0.7875 0.1906 1.3324 0.0696 1.0000 Uiso
F F4 0.6774 0.2465 1.2997 0.0683 1.0000 Uiso
N N5 0.9119 -0.0373 1.3220 0.0275 1.0000 Uiso
N N6 0.9565 0.0864 1.1513 0.0296 1.0000 Uiso
N N7 0.7987 0.3030 1.0553 0.0264 1.0000 Uiso
N N8 0.8842 0.2985 0.9175 0.0260 1.0000 Uiso
N N9 0.7940 0.3946 0.9254 0.0252 1.0000 Uiso
N N10 0.9371 0.4433 0.5983 0.0292 1.0000 Uiso
O O11 1.1088 0.4682 0.4947 0.0393 1.0000 Uiso
C C12 0.8712 -0.0951 1.2879 0.0345 1.0000 Uiso
H H13 0.8844 -0.1171 1.2245 0.0410 1.0000 Uiso
C C14 0.8113 -0.1241 1.3402 0.0331 1.0000 Uiso
H H15 0.7834 -0.1638 1.3121 0.0400 1.0000 Uiso
C C16 0.7924 -0.0939 1.4345 0.0252 1.0000 Uiso
C C17 0.8322 -0.0331 1.4687 0.0310 1.0000 Uiso
H H18 0.8197 -0.0099 1.5317 0.0370 1.0000 Uiso
C C19 0.8902 -0.0066 1.4108 0.0310 1.0000 Uiso
H H20 0.9163 0.0358 1.4348 0.0370 1.0000 Uiso
C C21 0.9894 0.1209 1.0723 0.0288 1.0000 Uiso
H H22 1.0365 0.1033 1.0504 0.0350 1.0000 Uiso
C C23 0.9591 0.1803 1.0213 0.0296 1.0000 Uiso
H H24 0.9847 0.2024 0.9655 0.0350 1.0000 Uiso
C C25 0.8905 0.2075 1.0528 0.0275 1.0000 Uiso
C C26 0.8559 0.1723 1.1334 0.0458 1.0000 Uiso
H H27 0.8090 0.1890 1.1568 0.0550 1.0000 Uiso
C C28 0.8559 0.2733 1.0048 0.0257 1.0000 Uiso
C C29 0.8508 0.3594 0.8809 0.0251 1.0000 Uiso
C C30 0.9707 0.3880 0.6495 0.0318 1.0000 Uiso
H H31 1.0146 0.3672 0.6213 0.0380 1.0000 Uiso
C C32 0.9448 0.3596 0.7412 0.0292 1.0000 Uiso
H H33 0.9709 0.3211 0.7752 0.0350 1.0000 Uiso
C C34 0.8797 0.3884 0.7825 0.0257 1.0000 Uiso
C C35 0.8440 0.4451 0.7301 0.0307 1.0000 Uiso
H H36 0.7993 0.4658 0.7561 0.0370 1.0000 Uiso
C C37 0.8743 0.4711 0.6393 0.0320 1.0000 Uiso
H H38 0.8497 0.5102 0.6046 0.0380 1.0000 Uiso
C C39 0.7703 0.3640 1.0122 0.0253 1.0000 Uiso
C C40 0.8895 0.1131 1.1797 0.0439 1.0000 Uiso
H H41 0.8644 0.0897 1.2349 0.0530 1.0000 Uiso
C C42 1.1630 0.4102 0.4781 0.0440 1.0000 Uiso
C C43 1.1199 0.3423 0.4395 0.0571 1.0000 Uiso
B B44 0.7128 0.1764 1.3153 0.0452 1.0000 Uiso
H H45 1.0566 0.3458 0.4567 0.0000 1.0000 Uiso
H H46 1.1430 0.2896 0.4727 0.0000 1.0000 Uiso
H H47 1.1264 0.3405 0.3577 0.0000 1.0000 Uiso
H H48 1.1904 0.3952 0.5478 0.0000 1.0000 Uiso
H H49 1.2044 0.4306 0.4226 0.0000 1.0000 Uiso
Cu Cu50 1.0000 0.0000 1.2340 0.0261 1.0000 Uiso
Cu Cu51 1.0000 0.5000 0.4875 0.0314 1.0000 Uiso
_chemical_name_systematic        1-EtOH
_exptl_crystal_colour            brown
_diffrn_ambient_temperature      303
####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1533863'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           expo

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   17.87428
_cell_length_b                   17.87428
_cell_length_c                   13.74111
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'
_symmetry_space_group_name_hall  'P -4 2n'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-y+1/2, -x+1/2, z+1/2'
7 '-x+1/2, y+1/2, -z+1/2'
8 'y+1/2, x+1/2, z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
F F1 0.7699 0.1523 1.4071 0.0538 1.0000 Uiso
F F2 0.7318 0.2511 1.3152 0.0641 1.0000 Uiso
F F3 0.6493 0.1904 1.4088 0.0696 1.0000 Uiso
F F4 0.6970 0.1336 1.2744 0.0683 1.0000 Uiso
N N5 0.9110 -0.0399 1.3046 0.0275 1.0000 Uiso
N N6 0.9568 0.0872 1.1452 0.0296 1.0000 Uiso
N N7 0.7978 0.3059 1.0540 0.0264 1.0000 Uiso
N N8 0.8840 0.3014 0.9230 0.0260 1.0000 Uiso
N N9 0.7931 0.3985 0.9306 0.0252 1.0000 Uiso
N N10 0.9373 0.4476 0.6197 0.0292 1.0000 Uiso
O O11 1.0902 0.4342 0.4751 0.0393 1.0000 Uiso
C C12 0.8716 -0.0986 1.2702 0.0345 1.0000 Uiso
H H13 0.8865 -0.1200 1.2100 0.0410 1.0000 Uiso
C C14 0.8107 -0.1294 1.3178 0.0331 1.0000 Uiso
H H15 0.7839 -0.1698 1.2898 0.0400 1.0000 Uiso
C C16 0.7896 -0.1001 1.4073 0.0252 1.0000 Uiso
C C17 0.8280 -0.0384 1.4418 0.0310 1.0000 Uiso
H H18 0.8139 -0.0157 1.5016 0.0370 1.0000 Uiso
C C19 0.8870 -0.0101 1.3887 0.0310 1.0000 Uiso
H H20 0.9121 0.0329 1.4128 0.0370 1.0000 Uiso
C C21 0.9899 0.1221 1.0702 0.0288 1.0000 Uiso
H H22 1.0373 0.1043 1.0493 0.0350 1.0000 Uiso
C C23 0.9594 0.1821 1.0218 0.0296 1.0000 Uiso
H H24 0.9851 0.2044 0.9686 0.0350 1.0000 Uiso
C C25 0.8904 0.2096 1.0516 0.0275 1.0000 Uiso
C C26 0.8555 0.1740 1.1283 0.0458 1.0000 Uiso
H H27 0.8082 0.1909 1.1505 0.0550 1.0000 Uiso
C C28 0.8554 0.2759 1.0060 0.0257 1.0000 Uiso
C C29 0.8502 0.3629 0.8884 0.0251 1.0000 Uiso
C C30 0.9710 0.3918 0.6684 0.0318 1.0000 Uiso
H H31 1.0153 0.3708 0.6415 0.0380 1.0000 Uiso
C C32 0.9449 0.3631 0.7554 0.0292 1.0000 Uiso
H H33 0.9712 0.3242 0.7878 0.0350 1.0000 Uiso
C C34 0.8795 0.3922 0.7948 0.0257 1.0000 Uiso
C C35 0.8434 0.4494 0.7450 0.0307 1.0000 Uiso
H H36 0.7984 0.4703 0.7697 0.0370 1.0000 Uiso
C C37 0.8740 0.4756 0.6587 0.0320 1.0000 Uiso
H H38 0.8491 0.5151 0.6256 0.0380 1.0000 Uiso
C C39 0.7692 0.3676 1.0130 0.0253 1.0000 Uiso
C C40 0.8894 0.1142 1.1723 0.0439 1.0000 Uiso
H H41 0.8641 0.0905 1.2247 0.0530 1.0000 Uiso
C C42 1.1453 0.3788 0.4526 0.0440 1.0000 Uiso
B B43 0.7118 0.1816 1.3515 0.0452 1.0000 Uiso
H H44 1.1376 0.3592 0.3743 0.0000 1.0000 Uiso
H H45 1.2038 0.4043 0.4610 0.0000 1.0000 Uiso
H H46 1.1392 0.3296 0.5042 0.0000 1.0000 Uiso
Cu Cu47 1.0000 0.0000 1.2238 0.0261 1.0000 Uiso
Cu Cu48 1.0000 0.5000 0.5144 0.0314 1.0000 Uiso
_chemical_name_systematic        1-MeOH
_exptl_crystal_colour            brown
_diffrn_ambient_temperature      303
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1533864'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H30 B2 Cu2 F8 N14'
_chemical_formula_weight         1007.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 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'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   18.0002(3)
_cell_length_b                   18.0002(3)
_cell_length_c                   13.0699(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4234.74(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.988
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            74619
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.473
_diffrn_reflns_theta_max         68.225
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3882
_reflns_number_gt                3704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1580 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   1.01(4)
_refine_ls_number_reflns         3882
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.0000 0.0000 0.23568(4) 0.02610(16) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.5000 -0.51094(4) 0.03141(18) Uani 1 2 d S . .
F3 F -0.27143(12) 0.24740(12) -0.17951(17) 0.0538(5) Uani 1 1 d . . .
F1 F -0.39378(11) 0.22981(13) -0.21696(18) 0.0641(6) Uani 1 1 d . . .
F2 F -0.33960(15) 0.16173(13) -0.0946(2) 0.0696(7) Uani 1 1 d . . .
F4 F -0.36058(13) 0.28482(13) -0.06819(19) 0.0683(6) Uani 1 1 d . . .
N6 N -0.08825(12) -0.03968(12) 0.32065(17) 0.0275(5) Uani 1 1 d . . .
N1 N -0.04274(13) 0.08663(12) 0.15296(18) 0.0296(5) Uani 1 1 d . . .
N2 N -0.20058(12) 0.30404(12) 0.0569(2) 0.0264(5) Uani 1 1 d . . .
N3 N -0.11508(12) 0.29950(12) -0.08089(16) 0.0260(5) Uani 1 1 d . . .
N4 N -0.20531(12) 0.39597(12) -0.07299(16) 0.0252(5) Uani 1 1 d . . .
N5 N -0.06213(13) 0.44476(13) -0.40016(19) 0.0292(5) Uani 1 1 d . . .
N7 N -0.05940(15) 0.57469(16) -0.5790(2) 0.0393(6) Uani 1 1 d . . .
C14 C -0.12735(16) -0.09802(16) 0.2845(2) 0.0345(6) Uani 1 1 d . . .
H9 H -0.1126 -0.1193 0.2211 0.041 Uiso 1 1 calc R . .
C15 C -0.18775(15) -0.12855(16) 0.3346(2) 0.0331(6) Uani 1 1 d . . .
H10 H -0.2144 -0.1687 0.3051 0.040 Uiso 1 1 calc R . .
C16 C -0.20879(14) -0.09950(14) 0.4288(2) 0.0252(5) Uani 1 1 d . . .
C17 C -0.17057(15) -0.03812(15) 0.4651(2) 0.0310(6) Uani 1 1 d . . .
H11 H -0.1846 -0.0156 0.5280 0.037 Uiso 1 1 calc R . .
C18 C -0.11204(15) -0.01005(15) 0.4092(2) 0.0310(6) Uani 1 1 d . . .
H12 H -0.0871 0.0327 0.4346 0.037 Uiso 1 1 calc R . .
C1 C -0.00981(14) 0.12134(15) 0.07395(19) 0.0288(5) Uani 1 1 d . . .
H1 H 0.0373 0.1036 0.0520 0.035 Uiso 1 1 calc R . .
C2 C -0.04016(15) 0.18098(15) 0.0230(2) 0.0296(6) Uani 1 1 d . . .
H2 H -0.0146 0.2031 -0.0329 0.035 Uiso 1 1 calc R . .
C3 C -0.10874(14) 0.20830(14) 0.0544(2) 0.0275(5) Uani 1 1 d . . .
C4 C -0.14329(18) 0.17289(18) 0.1351(3) 0.0458(8) Uani 1 1 d . . .
H3 H -0.1903 0.1897 0.1585 0.055 Uiso 1 1 calc R . .
C6 C -0.14337(14) 0.27421(14) 0.0064(2) 0.0257(5) Uani 1 1 d . . .
C7 C -0.14853(14) 0.36063(15) -0.1174(2) 0.0251(6) Uani 1 1 d . . .
C13 C -0.02856(15) 0.38931(15) -0.3489(2) 0.0318(6) Uani 1 1 d . . .
H8 H 0.0154 0.3685 -0.3772 0.038 Uiso 1 1 calc R . .
C12 C -0.05451(15) 0.36085(15) -0.2573(2) 0.0292(6) Uani 1 1 d . . .
H7 H -0.0284 0.3222 -0.2232 0.035 Uiso 1 1 calc R . .
C11 C -0.11951(14) 0.38972(14) -0.2159(2) 0.0257(5) Uani 1 1 d . . .
C10 C -0.15529(15) 0.44662(15) -0.2683(2) 0.0307(6) Uani 1 1 d . . .
H6 H -0.2000 0.4674 -0.2423 0.037 Uiso 1 1 calc R . .
C9 C -0.12498(16) 0.47264(15) -0.3591(2) 0.0320(6) Uani 1 1 d . . .
H5 H -0.1496 0.5119 -0.3939 0.038 Uiso 1 1 calc R . .
C8 C -0.22900(14) 0.36530(14) 0.0138(2) 0.0253(5) Uani 1 1 d . . .
C5 C -0.10970(17) 0.11346(18) 0.1815(3) 0.0439(8) Uani 1 1 d . . .
H4 H -0.1348 0.0899 0.2366 0.053 Uiso 1 1 calc R . .
C19 C -0.08663(18) 0.6276(2) -0.6063(2) 0.0440(7) Uani 1 1 d . . .
C20 C -0.1204(2) 0.6974(2) -0.6401(3) 0.0571(9) Uani 1 1 d . . .
H13A H -0.1265 0.6966 -0.7146 0.069 Uiso 1 1 calc R . .
H13B H -0.0882 0.7390 -0.6208 0.069 Uiso 1 1 calc R . .
H13C H -0.1691 0.7033 -0.6075 0.069 Uiso 1 1 calc R . .
B1 B -0.3412(2) 0.2309(2) -0.1394(3) 0.0452(8) 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 2.048(2) 3 ?
Cu1 N1 2.048(2) . ?
Cu1 N6 2.066(2) 3 ?
Cu1 N6 2.066(2) . ?
Cu2 N7 1.935(3) . ?
Cu2 N7 1.935(3) 3_565 ?
Cu2 N5 2.082(3) 3_565 ?
Cu2 N5 2.082(3) . ?
F3 B1 1.393(4) . ?
F1 B1 1.388(4) . ?
F2 B1 1.375(5) . ?
F4 B1 1.389(5) . ?
N6 C18 1.344(3) . ?
N6 C14 1.350(4) . ?
N1 C1 1.345(3) . ?
N1 C5 1.351(4) . ?
N2 C6 1.336(3) . ?
N2 C8 1.340(3) . ?
N3 C6 1.329(3) . ?
N3 C7 1.342(3) . ?
N4 C8 1.332(3) . ?
N4 C7 1.336(3) . ?
N5 C13 1.345(4) . ?
N5 C9 1.349(4) . ?
N7 C19 1.128(4) . ?
C14 C15 1.383(4) . ?
C14 H9 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H10 0.9500 . ?
C16 C17 1.386(4) . ?
C16 C8 1.489(3) 5_445 ?
C17 C18 1.379(4) . ?
C17 H11 0.9500 . ?
C18 H12 0.9500 . ?
C1 C2 1.377(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 C6 1.480(4) . ?
C4 C5 1.370(4) . ?
C4 H3 0.9500 . ?
C7 C11 1.486(4) . ?
C13 C12 1.384(4) . ?
C13 H8 0.9500 . ?
C12 C11 1.389(4) . ?
C12 H7 0.9500 . ?
C11 C10 1.390(4) . ?
C10 C9 1.387(4) . ?
C10 H6 0.9500 . ?
C9 H5 0.9500 . ?
C8 C16 1.489(3) 5_455 ?
C5 H4 0.9500 . ?
C19 C20 1.464(5) . ?
C20 H13A 0.9800 . ?
C20 H13B 0.9800 . ?
C20 H13C 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
N1 Cu1 N1 116.26(13) 3 . ?
N1 Cu1 N6 104.97(8) 3 3 ?
N1 Cu1 N6 108.03(8) . 3 ?
N1 Cu1 N6 108.03(8) 3 . ?
N1 Cu1 N6 104.97(8) . . ?
N6 Cu1 N6 114.95(13) 3 . ?
N7 Cu2 N7 125.22(17) . 3_565 ?
N7 Cu2 N5 106.55(9) . 3_565 ?
N7 Cu2 N5 110.79(10) 3_565 3_565 ?
N7 Cu2 N5 110.79(10) . . ?
N7 Cu2 N5 106.55(9) 3_565 . ?
N5 Cu2 N5 91.89(14) 3_565 . ?
C18 N6 C14 116.4(2) . . ?
C18 N6 Cu1 124.80(18) . . ?
C14 N6 Cu1 118.80(18) . . ?
C1 N1 C5 116.1(2) . . ?
C1 N1 Cu1 126.42(18) . . ?
C5 N1 Cu1 117.5(2) . . ?
C6 N2 C8 114.7(2) . . ?
C6 N3 C7 114.4(2) . . ?
C8 N4 C7 114.7(2) . . ?
C13 N5 C9 117.0(3) . . ?
C13 N5 Cu2 117.34(18) . . ?
C9 N5 Cu2 123.34(18) . . ?
C19 N7 Cu2 166.3(3) . . ?
N6 C14 C15 123.6(3) . . ?
N6 C14 H9 118.2 . . ?
C15 C14 H9 118.2 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H10 120.5 . . ?
C16 C15 H10 120.5 . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C8 122.7(2) . 5_445 ?
C15 C16 C8 119.4(2) . 5_445 ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H11 120.3 . . ?
C16 C17 H11 120.3 . . ?
N6 C18 C17 123.7(2) . . ?
N6 C18 H12 118.2 . . ?
C17 C18 H12 118.2 . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 117.5(3) . . ?
C4 C3 C6 120.3(2) . . ?
C2 C3 C6 122.1(2) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H3 120.0 . . ?
C3 C4 H3 120.0 . . ?
N3 C6 N2 125.6(2) . . ?
N3 C6 C3 118.5(2) . . ?
N2 C6 C3 115.9(2) . . ?
N4 C7 N3 125.4(3) . . ?
N4 C7 C11 118.5(2) . . ?
N3 C7 C11 116.1(2) . . ?
N5 C13 C12 123.6(3) . . ?
N5 C13 H8 118.2 . . ?
C12 C13 H8 118.2 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H7 120.6 . . ?
C11 C12 H7 120.6 . . ?
C12 C11 C10 118.3(3) . . ?
C12 C11 C7 120.1(2) . . ?
C10 C11 C7 121.6(2) . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H6 120.4 . . ?
C11 C10 H6 120.4 . . ?
N5 C9 C10 123.0(3) . . ?
N5 C9 H5 118.5 . . ?
C10 C9 H5 118.5 . . ?
N4 C8 N2 125.2(2) . . ?
N4 C8 C16 119.6(2) . 5_455 ?
N2 C8 C16 115.2(2) . 5_455 ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H4 118.3 . . ?
C4 C5 H4 118.3 . . ?
N7 C19 C20 178.4(4) . . ?
C19 C20 H13A 109.5 . . ?
C19 C20 H13B 109.5 . . ?
H13A C20 H13B 109.5 . . ?
C19 C20 H13C 109.5 . . ?
H13A C20 H13C 109.5 . . ?
H13B C20 H13C 109.5 . . ?
F2 B1 F1 108.2(3) . . ?
F2 B1 F4 110.7(3) . . ?
F1 B1 F4 109.1(3) . . ?
F2 B1 F3 109.6(3) . . ?
F1 B1 F3 110.0(3) . . ?
F4 B1 F3 109.2(3) . . ?

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
N1 Cu1 N6 C18 153.7(2) 3 . . . ?
N1 Cu1 N6 C18 -81.7(2) . . . . ?
N6 Cu1 N6 C18 36.86(19) 3 . . . ?
N1 Cu1 N6 C14 -28.7(2) 3 . . . ?
N1 Cu1 N6 C14 95.9(2) . . . . ?
N6 Cu1 N6 C14 -145.5(2) 3 . . . ?
N1 Cu1 N1 C1 -48.3(2) 3 . . . ?
N6 Cu1 N1 C1 69.3(2) 3 . . . ?
N6 Cu1 N1 C1 -167.6(2) . . . . ?
N1 Cu1 N1 C5 133.7(3) 3 . . . ?
N6 Cu1 N1 C5 -108.7(2) 3 . . . ?
N6 Cu1 N1 C5 14.4(3) . . . . ?
N7 Cu2 N5 C13 177.7(2) . . . . ?
N7 Cu2 N5 C13 38.6(2) 3_565 . . . ?
N5 Cu2 N5 C13 -73.8(2) 3_565 . . . ?
N7 Cu2 N5 C9 -20.0(3) . . . . ?
N7 Cu2 N5 C9 -159.2(2) 3_565 . . . ?
N5 Cu2 N5 C9 88.5(2) 3_565 . . . ?
N7 Cu2 N7 C19 -128.6(12) 3_565 . . . ?
N5 Cu2 N7 C19 2.9(12) 3_565 . . . ?
N5 Cu2 N7 C19 101.5(12) . . . . ?
C18 N6 C14 C15 -1.6(4) . . . . ?
Cu1 N6 C14 C15 -179.4(2) . . . . ?
N6 C14 C15 C16 -1.8(5) . . . . ?
C14 C15 C16 C17 3.7(4) . . . . ?
C14 C15 C16 C8 -176.5(3) . . . 5_445 ?
C15 C16 C17 C18 -2.3(4) . . . . ?
C8 C16 C17 C18 178.0(2) 5_445 . . . ?
C14 N6 C18 C17 3.2(4) . . . . ?
Cu1 N6 C18 C17 -179.2(2) . . . . ?
C16 C17 C18 N6 -1.2(4) . . . . ?
C5 N1 C1 C2 0.2(4) . . . . ?
Cu1 N1 C1 C2 -177.9(2) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 C6 177.3(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C6 C3 C4 C5 -177.8(3) . . . . ?
C7 N3 C6 N2 0.6(4) . . . . ?
C7 N3 C6 C3 -178.1(2) . . . . ?
C8 N2 C6 N3 -1.3(4) . . . . ?
C8 N2 C6 C3 177.5(2) . . . . ?
C4 C3 C6 N3 -169.3(3) . . . . ?
C2 C3 C6 N3 12.6(4) . . . . ?
C4 C3 C6 N2 11.9(4) . . . . ?
C2 C3 C6 N2 -166.3(3) . . . . ?
C8 N4 C7 N3 -0.7(4) . . . . ?
C8 N4 C7 C11 178.5(2) . . . . ?
C6 N3 C7 N4 0.5(4) . . . . ?
C6 N3 C7 C11 -178.8(2) . . . . ?
C9 N5 C13 C12 -0.8(4) . . . . ?
Cu2 N5 C13 C12 162.5(2) . . . . ?
N5 C13 C12 C11 1.2(4) . . . . ?
C13 C12 C11 C10 -0.6(4) . . . . ?
C13 C12 C11 C7 -179.6(2) . . . . ?
N4 C7 C11 C12 171.3(2) . . . . ?
N3 C7 C11 C12 -9.4(4) . . . . ?
N4 C7 C11 C10 -7.8(4) . . . . ?
N3 C7 C11 C10 171.5(2) . . . . ?
C12 C11 C10 C9 -0.3(4) . . . . ?
C7 C11 C10 C9 178.8(2) . . . . ?
C13 N5 C9 C10 -0.1(4) . . . . ?
Cu2 N5 C9 C10 -162.4(2) . . . . ?
C11 C10 C9 N5 0.7(4) . . . . ?
C7 N4 C8 N2 -0.1(4) . . . . ?
C7 N4 C8 C16 179.0(2) . . . 5_455 ?
C6 N2 C8 N4 1.0(4) . . . . ?
C6 N2 C8 C16 -178.1(2) . . . 5_455 ?
C1 N1 C5 C4 -0.7(5) . . . . ?
Cu1 N1 C5 C4 177.6(3) . . . . ?
C3 C4 C5 N1 0.4(6) . . . . ?
Cu2 N7 C19 C20 11(16) . . . . ?

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.058
