#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:33:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180044 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/38/7033850.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7033850
loop_
_publ_author_name
'Kauf, Thomas'
'Rosa, Vitor'
'Fliedel, Christophe'
'Pattacini, Roberto'
'Deibel, Naina'
'Avilés, Teresa'
'Sarkar, Biprajit'
'Braunstein, Pierre'
_publ_section_title
;
 Reactivity of TCNE and TCNQ derivatives of quinonoid zwitterions with
 Cu(i).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5441
_journal_page_last               5450
_journal_paper_doi               10.1039/c4dt03956d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C120 H130 Cu2 N16 O4, 4(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C124 H138 B2 Cl8 Cu2 F8 N16 O4'
_chemical_formula_weight         2500.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-22 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                104.264(3)
_cell_angle_beta                 92.349(3)
_cell_angle_gamma                105.810(2)
_cell_formula_units_Z            1
_cell_length_a                   12.9140(8)
_cell_length_b                   14.2234(7)
_cell_length_c                   18.4642(8)
_cell_measurement_reflns_used    7131
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     3141.3(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18166
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.15
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0967P)²+1.8801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.2020
_reflns_number_gt                7503
_reflns_number_total             12262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03956d2.cif
_cod_data_source_block           tk_Cu2_Zw_Bipy
_cod_depositor_comments
'Adding full bibliography for 7033850--7033852.cif.'
_cod_database_code               7033850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.76054(5) 0.31539(4) 0.21886(3) 0.02886(17) Uani 1 1 d .
Cl3 Cl 0.49574(13) 0.37331(11) 0.41890(8) 0.0579(4) Uani 1 1 d .
Cl2 Cl 0.85486(17) 0.14278(14) 0.32262(9) 0.0823(5) Uani 1 1 d .
Cl4 Cl 0.26291(16) 0.31746(14) 0.38453(11) 0.0908(6) Uani 1 1 d .
Cl1 Cl 0.8427(2) -0.06730(17) 0.31012(14) 0.1206(9) Uani 1 1 d .
F1 F 0.2818(3) 0.5846(2) 0.40539(16) 0.0607(9) Uani 1 1 d .
F2 F 0.1924(3) 0.5359(2) 0.28650(16) 0.0606(9) Uani 1 1 d .
O1 O 0.6557(3) 0.2381(2) 0.42540(17) 0.0393(8) Uani 1 1 d .
F3 F 0.2731(3) 0.7010(2) 0.34471(16) 0.0620(9) Uani 1 1 d .
F4 F 0.3735(3) 0.5999(3) 0.30589(18) 0.0718(10) Uani 1 1 d .
O2 O 0.3910(3) -0.0762(2) 0.32827(17) 0.0405(8) Uani 1 1 d .
N7 N 0.7352(3) 0.3829(2) 0.13510(17) 0.0227(8) Uani 1 1 d .
N8 N 0.7962(3) 0.2107(2) 0.12455(17) 0.0226(8) Uani 1 1 d .
N6 N 0.8528(3) 0.3914(3) 0.31658(17) 0.0276(8) Uani 1 1 d .
N2 N 0.4927(4) -0.1609(3) 0.4065(2) 0.0317(9) Uani 1 1 d .
N3 N 0.6270(3) 0.2370(3) 0.25098(18) 0.0293(9) Uani 1 1 d .
N1 N 0.7574(3) 0.1609(3) 0.5087(2) 0.0352(10) Uani 1 1 d .
C31 C 0.7539(3) 0.2419(3) -0.1328(2) 0.0276(10) Uani 1 1 d .
C35 C 0.7843(3) 0.1914(3) -0.0169(2) 0.0242(9) Uani 1 1 d .
C26 C 0.7420(3) 0.3286(3) 0.0692(2) 0.0214(9) Uani 1 1 d .
C36 C 0.7544(3) 0.2570(3) -0.0547(2) 0.0242(9) Uani 1 1 d .
C1 C 0.5207(4) 0.0851(3) 0.3690(2) 0.0283(10) Uani 1 1 d .
C6 C 0.4738(4) -0.0188(3) 0.3675(2) 0.0301(10) Uani 1 1 d .
C37 C 0.8382(4) 0.1250(3) 0.1168(2) 0.0247(10) Uani 1 1 d .
C22 C 0.9690(4) 0.4779(3) 0.4617(2) 0.0261(10) Uani 1 1 d .
C29 C 0.7013(4) 0.3962(4) -0.1171(2) 0.0362(11) Uani 1 1 d .
H29 H 0.6832 0.4443 -0.1391 0.043 Uiso 1 1 calc R
C33 C 0.8185(4) 0.0969(3) -0.1352(2) 0.0295(10) Uani 1 1 d .
H33 H 0.8423 0.0427 -0.1632 0.035 Uiso 1 1 calc R
C27 C 0.7298(3) 0.3405(3) -0.0075(2) 0.0249(9) Uani 1 1 d .
C23 C 0.8569(4) 0.4459(3) 0.4508(2) 0.0329(11) Uani 1 1 d .
H23 H 0.8170 0.4526 0.4930 0.039 Uiso 1 1 calc R
N4 N 0.3308(4) 0.1473(3) 0.1580(2) 0.0475(11) Uani 1 1 d .
C8 C 0.3772(4) 0.1031(3) 0.2807(2) 0.0289(10) Uani 1 1 d .
C21 C 1.0200(4) 0.4658(4) 0.3973(2) 0.0378(12) Uani 1 1 d .
H21 H 1.0969 0.4869 0.4014 0.045 Uiso 1 1 calc R
C42 C 0.9511(4) 0.1439(3) 0.1218(2) 0.0285(10) Uani 1 1 d .
C49 C 0.7132(4) 0.4781(3) 0.1402(2) 0.0244(9) Uani 1 1 d .
C10 C 0.3527(4) 0.1302(3) 0.2134(3) 0.0343(11) Uani 1 1 d .
C30 C 0.7243(4) 0.3145(3) -0.1627(2) 0.0336(11) Uani 1 1 d .
H30 H 0.7202 0.3064 -0.2155 0.040 Uiso 1 1 calc R
C34 C 0.8164(4) 0.1110(3) -0.0565(2) 0.0267(10) Uani 1 1 d .
H34 H 0.8366 0.0661 -0.0321 0.032 Uiso 1 1 calc R
C25 C 0.7760(3) 0.2348(3) 0.0638(2) 0.0226(9) Uani 1 1 d .
C54 C 0.8014(4) 0.5644(3) 0.1466(2) 0.0311(10) Uani 1 1 d .
C7 C 0.4816(4) 0.1254(3) 0.3123(2) 0.0274(10) Uani 1 1 d .
C28 C 0.7036(4) 0.4113(3) -0.0384(2) 0.0306(10) Uani 1 1 d .
H28 H 0.6876 0.4686 -0.0077 0.037 Uiso 1 1 calc R
N5 N 0.2067(4) 0.0335(3) 0.3409(2) 0.0491(11) Uani 1 1 d .
C11 C 0.5630(4) 0.1904(3) 0.2800(2) 0.0267(10) Uani 1 1 d .
C39 C 0.8124(4) -0.0535(3) 0.0910(2) 0.0369(12) Uani 1 1 d .
H39 H 0.7665 -0.1209 0.0820 0.044 Uiso 1 1 calc R
C5 C 0.5380(4) -0.0631(3) 0.4149(2) 0.0303(10) Uani 1 1 d .
C32 C 0.7869(4) 0.1594(3) -0.1724(2) 0.0332(11) Uani 1 1 d .
H32 H 0.7875 0.1464 -0.2254 0.040 Uiso 1 1 calc R
C24 C 0.8028(4) 0.4044(3) 0.3792(2) 0.0336(11) Uani 1 1 d .
H24 H 0.7259 0.3837 0.3738 0.040 Uiso 1 1 calc R
C50 C 0.6066(4) 0.4819(3) 0.1401(2) 0.0298(10) Uani 1 1 d .
C38 C 0.7667(4) 0.0260(3) 0.1033(2) 0.0285(10) Uani 1 1 d .
C3 C 0.6707(4) 0.0973(3) 0.4660(2) 0.0295(10) Uani 1 1 d .
C41 C 0.9916(4) 0.0607(4) 0.1076(2) 0.0374(12) Uani 1 1 d .
H41 H 1.0676 0.0711 0.1088 0.045 Uiso 1 1 calc R
C4 C 0.6321(4) -0.0049(3) 0.4615(2) 0.0319(11) Uani 1 1 d .
H4 H 0.6698 -0.0350 0.4901 0.038 Uiso 1 1 calc R
C46 C 0.6436(4) 0.0049(3) 0.1026(3) 0.0357(11) Uani 1 1 d .
H46 H 0.6262 0.0702 0.1065 0.043 Uiso 1 1 calc R
C2 C 0.6157(4) 0.1465(3) 0.4185(2) 0.0292(10) Uani 1 1 d .
C52 C 0.6741(5) 0.6610(4) 0.1483(3) 0.0493(14) Uani 1 1 d .
H52 H 0.6599 0.7236 0.1499 0.059 Uiso 1 1 calc R
C9 C 0.2845(4) 0.0604(3) 0.3150(3) 0.0333(11) Uani 1 1 d .
C40 C 0.9222(4) -0.0373(4) 0.0916(3) 0.0404(12) Uani 1 1 d .
H40 H 0.9509 -0.0934 0.0811 0.048 Uiso 1 1 calc R
C12 C 0.8297(4) 0.1363(4) 0.5600(3) 0.0505(14) Uani 1 1 d .
H12A H 0.8434 0.0714 0.5350 0.061 Uiso 1 1 calc R
H12B H 0.7945 0.1279 0.6056 0.061 Uiso 1 1 calc R
C43 C 1.0273(4) 0.2514(3) 0.1412(2) 0.0351(11) Uani 1 1 d .
H43 H 0.9831 0.2992 0.1570 0.042 Uiso 1 1 calc R
C51 C 0.5894(4) 0.5757(3) 0.1439(3) 0.0412(12) Uani 1 1 d .
H51 H 0.5176 0.5808 0.1434 0.049 Uiso 1 1 calc R
C53 C 0.7790(4) 0.6562(3) 0.1505(3) 0.0412(12) Uani 1 1 d .
H53 H 0.8369 0.7159 0.1547 0.049 Uiso 1 1 calc R
C16 C 0.5398(4) -0.2272(3) 0.4365(3) 0.0368(11) Uani 1 1 d .
H16A H 0.4819 -0.2866 0.4415 0.044 Uiso 1 1 calc R
H16B H 0.5798 -0.1904 0.4869 0.044 Uiso 1 1 calc R
C55 C 0.9173(4) 0.5612(4) 0.1505(3) 0.0448(13) Uani 1 1 d .
H55 H 0.9164 0.4900 0.1482 0.054 Uiso 1 1 calc R
C58 C 0.5117(4) 0.3901(3) 0.1372(3) 0.0348(11) Uani 1 1 d .
H58 H 0.5410 0.3312 0.1347 0.042 Uiso 1 1 calc R
C59 C 0.4301(4) 0.3627(4) 0.0679(3) 0.0531(14) Uani 1 1 d .
H59A H 0.3982 0.4183 0.0698 0.080 Uiso 1 1 calc R
H59B H 0.3727 0.3007 0.0669 0.080 Uiso 1 1 calc R
H59C H 0.4668 0.3515 0.0225 0.080 Uiso 1 1 calc R
C17 C 0.6181(5) -0.2627(4) 0.3818(3) 0.0507(14) Uani 1 1 d .
H17A H 0.5788 -0.2921 0.3305 0.061 Uiso 1 1 calc R
H17B H 0.6785 -0.2029 0.3806 0.061 Uiso 1 1 calc R
C20 C 0.9612(4) 0.4236(4) 0.3269(2) 0.0352(11) Uani 1 1 d .
H20 H 0.9995 0.4171 0.2840 0.042 Uiso 1 1 calc R
C48 C 0.6059(5) -0.0330(4) 0.1701(3) 0.0546(15) Uani 1 1 d .
H48A H 0.6238 -0.0963 0.1680 0.082 Uiso 1 1 calc R
H48B H 0.5274 -0.0454 0.1692 0.082 Uiso 1 1 calc R
H48C H 0.6424 0.0181 0.2166 0.082 Uiso 1 1 calc R
B1 B 0.2782(5) 0.6033(4) 0.3352(3) 0.0339(13) Uani 1 1 d .
C13 C 0.9359(5) 0.2194(5) 0.5822(3) 0.0592(16) Uani 1 1 d .
H13A H 0.9201 0.2845 0.6033 0.071 Uiso 1 1 calc R
H13B H 0.9776 0.2062 0.6228 0.071 Uiso 1 1 calc R
C45 C 1.0819(5) 0.2754(5) 0.0743(3) 0.0677(19) Uani 1 1 d .
H45A H 1.1263 0.2299 0.0579 0.102 Uiso 1 1 calc R
H45B H 1.1280 0.3458 0.0886 0.102 Uiso 1 1 calc R
H45C H 1.0266 0.2661 0.0331 0.102 Uiso 1 1 calc R
C44 C 1.1117(5) 0.2689(4) 0.2074(3) 0.0548(15) Uani 1 1 d .
H44A H 1.0749 0.2542 0.2505 0.082 Uiso 1 1 calc R
H44B H 1.1569 0.3397 0.2212 0.082 Uiso 1 1 calc R
H44C H 1.1573 0.2240 0.1930 0.082 Uiso 1 1 calc R
C14 C 1.0058(5) 0.2315(5) 0.5204(3) 0.0601(16) Uani 1 1 d .
H14A H 1.0652 0.2957 0.5385 0.072 Uiso 1 1 calc R
H14B H 0.9618 0.2373 0.4774 0.072 Uiso 1 1 calc R
C47 C 0.5837(5) -0.0703(5) 0.0296(3) 0.0674(17) Uani 1 1 d .
H47A H 0.6077 -0.0438 -0.0130 0.101 Uiso 1 1 calc R
H47B H 0.5056 -0.0804 0.0301 0.101 Uiso 1 1 calc R
H47C H 0.5992 -0.1352 0.0247 0.101 Uiso 1 1 calc R
C19 C 0.7394(5) -0.3706(5) 0.3468(3) 0.0651(17) Uani 1 1 d .
H19A H 0.6971 -0.4101 0.2983 0.098 Uiso 1 1 calc R
H19B H 0.7776 -0.4120 0.3657 0.098 Uiso 1 1 calc R
H19C H 0.7921 -0.3099 0.3403 0.098 Uiso 1 1 calc R
C18 C 0.6639(5) -0.3392(4) 0.4026(3) 0.0618(16) Uani 1 1 d .
H18A H 0.6041 -0.3996 0.4035 0.074 Uiso 1 1 calc R
H18B H 0.7042 -0.3103 0.4536 0.074 Uiso 1 1 calc R
C56 C 0.9723(5) 0.5891(5) 0.0836(3) 0.073(2) Uani 1 1 d .
H56A H 0.9257 0.5497 0.0367 0.109 Uiso 1 1 calc R
H56B H 1.0419 0.5740 0.0826 0.109 Uiso 1 1 calc R
H56C H 0.9845 0.6617 0.0886 0.109 Uiso 1 1 calc R
C57 C 0.9826(5) 0.6294(5) 0.2243(3) 0.0561(15) Uani 1 1 d .
H57A H 0.9917 0.7005 0.2256 0.084 Uiso 1 1 calc R
H57B H 1.0540 0.6181 0.2282 0.084 Uiso 1 1 calc R
H57C H 0.9443 0.6134 0.2664 0.084 Uiso 1 1 calc R
C62 C 0.3823(5) 0.4162(4) 0.4047(3) 0.0579(15) Uani 1 1 d .
H62A H 0.3783 0.4681 0.4506 0.069 Uiso 1 1 calc R
H62B H 0.3912 0.4484 0.3626 0.069 Uiso 1 1 calc R
C60 C 0.4577(5) 0.4075(4) 0.2095(3) 0.0531(15) Uani 1 1 d .
H60A H 0.5109 0.4204 0.2529 0.080 Uiso 1 1 calc R
H60B H 0.3976 0.3472 0.2077 0.080 Uiso 1 1 calc R
H60C H 0.4300 0.4662 0.2143 0.080 Uiso 1 1 calc R
C15 C 1.0548(6) 0.1455(5) 0.4929(4) 0.077(2) Uani 1 1 d .
H15A H 1.0916 0.1338 0.5359 0.116 Uiso 1 1 calc R
H15B H 1.1072 0.1633 0.4580 0.116 Uiso 1 1 calc R
H15C H 0.9973 0.0837 0.4670 0.116 Uiso 1 1 calc R
C61 C 0.9173(6) 0.0467(5) 0.2942(3) 0.0676(18) Uani 1 1 d .
H61A H 0.9254 0.0359 0.2400 0.081 Uiso 1 1 calc R
H61B H 0.9906 0.0685 0.3222 0.081 Uiso 1 1 calc R
H1N H 0.764(4) 0.221(4) 0.508(3) 0.047(16) Uiso 1 1 d .
H2N H 0.436(5) -0.182(4) 0.381(3) 0.051(18) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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_3
N3 Cu1 N6 102.87(14) .
N3 Cu1 N7 115.06(14) .
N6 Cu1 N7 123.27(13) .
N3 Cu1 N8 105.25(14) .
N6 Cu1 N8 128.50(14) .
N7 Cu1 N8 80.85(12) .
C26 N7 C49 117.8(3) .
C26 N7 Cu1 112.0(3) .
C49 N7 Cu1 130.2(2) .
C25 N8 C37 116.8(3) .
C25 N8 Cu1 109.2(3) .
C37 N8 Cu1 134.0(2) .
C20 N6 C24 116.0(4) .
C20 N6 Cu1 126.1(3) .
C24 N6 Cu1 117.7(3) .
C5 N2 C16 125.8(4) .
C11 N3 Cu1 167.0(3) .
C3 N1 C12 126.1(4) .
C32 C31 C36 117.0(4) .
C32 C31 C30 126.9(4) .
C36 C31 C30 116.1(4) .
C34 C35 C36 119.9(3) .
C34 C35 C25 135.0(4) .
C36 C35 C25 105.0(3) .
N7 C26 C27 133.9(4) .
N7 C26 C25 118.3(3) .
C27 C26 C25 107.6(3) .
C31 C36 C27 122.9(4) .
C31 C36 C35 122.2(4) .
C27 C36 C35 114.8(3) .
C2 C1 C6 121.3(4) .
C2 C1 C7 118.4(4) .
C6 C1 C7 119.7(4) .
O2 C6 C1 125.7(4) .
O2 C6 C5 117.8(4) .
C1 C6 C5 116.4(4) .
C42 C37 C38 122.1(4) .
C42 C37 N8 117.6(4) .
C38 C37 N8 120.3(4) .
C21 C22 C23 115.7(4) .
C21 C22 C22 122.0(5) 2_766
C23 C22 C22 122.2(5) 2_766
C30 C29 C28 122.1(4) .
C32 C33 C34 122.2(4) .
C28 C27 C36 119.4(4) .
C28 C27 C26 135.2(4) .
C36 C27 C26 105.4(3) .
C24 C23 C22 120.4(4) .
C7 C8 C9 123.4(4) .
C7 C8 C10 121.4(4) .
C9 C8 C10 114.9(4) .
C22 C21 C20 121.2(4) .
C41 C42 C37 117.7(4) .
C41 C42 C43 120.7(4) .
C37 C42 C43 121.5(4) .
C50 C49 C54 122.5(4) .
C50 C49 N7 119.4(4) .
C54 C49 N7 118.1(4) .
N4 C10 C8 176.8(5) .
C29 C30 C31 121.3(4) .
C35 C34 C33 118.0(4) .
N8 C25 C35 133.6(4) .
N8 C25 C26 119.1(3) .
C35 C25 C26 107.1(3) .
C53 C54 C49 117.7(4) .
C53 C54 C55 119.8(4) .
C49 C54 C55 122.5(4) .
C8 C7 C1 127.6(4) .
C8 C7 C11 115.5(4) .
C1 C7 C11 116.7(4) .
C27 C28 C29 118.2(4) .
N3 C11 C7 176.0(4) .
C40 C39 C38 121.8(4) .
N2 C5 C4 125.0(4) .
N2 C5 C6 112.4(4) .
C4 C5 C6 122.6(4) .
C33 C32 C31 120.6(4) .
N6 C24 C23 123.7(4) .
C49 C50 C51 117.1(4) .
C49 C50 C58 122.7(4) .
C51 C50 C58 120.2(4) .
C39 C38 C37 117.1(4) .
C39 C38 C46 120.3(4) .
C37 C38 C46 122.6(4) .
N1 C3 C4 125.5(4) .
N1 C3 C2 112.8(4) .
C4 C3 C2 121.7(4) .
C40 C41 C42 120.7(5) .
C3 C4 C5 119.4(4) .
C47 C46 C48 110.7(4) .
C47 C46 C38 111.4(4) .
C48 C46 C38 110.4(4) .
O1 C2 C1 123.9(4) .
O1 C2 C3 117.7(4) .
C1 C2 C3 118.4(4) .
C53 C52 C51 120.4(4) .
N5 C9 C8 173.3(5) .
C39 C40 C41 120.4(4) .
N1 C12 C13 110.4(4) .
C45 C43 C42 112.0(4) .
C45 C43 C44 110.6(5) .
C42 C43 C44 110.7(4) .
C52 C51 C50 121.6(5) .
C52 C53 C54 120.7(4) .
N2 C16 C17 108.4(4) .
C54 C55 C57 111.5(4) .
C54 C55 C56 111.7(5) .
C57 C55 C56 110.4(4) .
C50 C58 C59 112.4(4) .
C50 C58 C60 110.0(4) .
C59 C58 C60 111.3(4) .
C18 C17 C16 113.6(4) .
N6 C20 C21 122.9(4) .
F2 B1 F4 109.9(4) .
F2 B1 F3 110.6(4) .
F4 B1 F3 106.3(4) .
F2 B1 F1 112.4(4) .
F4 B1 F1 109.1(4) .
F3 B1 F1 108.2(4) .
C14 C13 C12 115.7(5) .
C13 C14 C15 114.5(5) .
C17 C18 C19 110.7(5) .
Cl4 C62 Cl3 111.5(3) .
Cl1 C61 Cl2 111.9(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.983(4) .
Cu1 N6 2.001(3) .
Cu1 N7 2.069(3) .
Cu1 N8 2.151(3) .
Cl3 C62 1.766(6) .
Cl2 C61 1.753(7) .
Cl4 C62 1.733(6) .
Cl1 C61 1.746(6) .
F1 B1 1.387(6) .
F2 B1 1.368(6) .
O1 C2 1.237(5) .
F3 B1 1.376(6) .
F4 B1 1.374(6) .
O2 C6 1.227(5) .
N7 C26 1.292(5) .
N7 C49 1.439(5) .
N8 C25 1.289(5) .
N8 C37 1.441(5) .
N6 C20 1.339(6) .
N6 C24 1.345(5) .
N2 C5 1.320(6) .
N2 C16 1.454(6) .
N3 C11 1.149(5) .
N1 C3 1.310(6) .
N1 C12 1.470(6) .
C31 C32 1.404(6) .
C31 C36 1.405(5) .
C31 C30 1.412(6) .
C35 C34 1.374(6) .
C35 C36 1.415(6) .
C35 C25 1.486(5) .
C26 C27 1.473(5) .
C26 C25 1.496(6) .
C36 C27 1.411(6) .
C1 C2 1.426(6) .
C1 C6 1.429(6) .
C1 C7 1.446(6) .
C6 C5 1.533(6) .
C37 C42 1.404(6) .
C37 C38 1.414(6) .
C22 C21 1.379(6) .
C22 C23 1.384(6) .
C22 C22 1.493(8) 2_766
C29 C30 1.369(6) .
C29 C28 1.414(6) .
C33 C32 1.379(6) .
C33 C34 1.419(5) .
C27 C28 1.382(6) .
C23 C24 1.378(6) .
N4 C10 1.151(6) .
C8 C7 1.367(6) .
C8 C9 1.435(6) .
C8 C10 1.436(6) .
C21 C20 1.383(6) .
C42 C41 1.393(6) .
C42 C43 1.521(6) .
C49 C50 1.392(6) .
C49 C54 1.405(6) .
C54 C53 1.398(6) .
C54 C55 1.510(7) .
C7 C11 1.452(6) .
N5 C9 1.143(6) .
C39 C40 1.372(7) .
C39 C38 1.387(6) .
C5 C4 1.385(6) .
C50 C51 1.397(6) .
C50 C58 1.516(6) .
C38 C46 1.534(7) .
C3 C4 1.382(6) .
C3 C2 1.512(6) .
C41 C40 1.388(7) .
C46 C47 1.520(7) .
C46 C48 1.524(7) .
C52 C53 1.375(7) .
C52 C51 1.376(7) .
C12 C13 1.510(7) .
C43 C45 1.512(7) .
C43 C44 1.528(7) .
C16 C17 1.552(7) .
C55 C57 1.522(7) .
C55 C56 1.533(7) .
C58 C59 1.524(7) .
C58 C60 1.528(7) .
C17 C18 1.490(7) .
C13 C14 1.498(8) .
C14 C15 1.516(9) .
C19 C18 1.518(8) .
