#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:33:07 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301779 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/40/1544054.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_1544054
loop_
_publ_author_name
'Rakesh Kumar Gupta'
'Rampal Pandey'
'Amit Kumar'
'K.V. Ramanujachary'
'Samuel E. Lofland'
'Daya Shankar Pandey'
_publ_section_title
;
 Structural diversity in heteroleptic dipyrrinato copper(II) complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              518
_journal_page_last               527
_journal_paper_doi               10.1016/j.ica.2013.09.044
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C52 H34 Cu2 F12 N6 O6'
_chemical_formula_sum            'C52 H34 Cu2 F12 N6 O6'
_chemical_formula_weight         1193.93
_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
_cell_angle_alpha                92.411(3)
_cell_angle_beta                 96.553(4)
_cell_angle_gamma                98.142(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4308(4)
_cell_length_b                   12.4220(5)
_cell_length_c                   21.3888(9)
_cell_measurement_reflns_used    8655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.832
_cell_measurement_theta_min      0.766
_cell_volume                     2459.90(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  none
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.092
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         8634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0776P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                5966
_reflns_number_total             8634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-518-527-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.044' was changed to
'10.1016/j.ica.2013.09.044'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_Hall     '-p -1'
_cod_database_code               1544054
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.98542(5) 0.10986(4) 0.227787(19) 0.02536(14) Uani 1 1 d . . .
Cu2 Cu 0.61889(5) 0.57048(4) 0.240779(19) 0.02414(14) Uani 1 1 d . . .
F1 F 1.2150(5) 0.3991(3) 0.13988(14) 0.128(2) Uani 1 1 d . . .
F2 F 1.2572(5) 0.2968(3) 0.0669(2) 0.1322(19) Uani 1 1 d . . .
F3 F 1.0881(5) 0.3802(3) 0.05362(19) 0.1293(19) Uani 1 1 d . . .
F4 F 0.8067(13) -0.0962(6) 0.0414(5) 0.090(4) Uani 0.560(16) 1 d P A 1
F5 F 0.7996(14) 0.0332(10) -0.0161(3) 0.101(6) Uani 0.560(16) 1 d P A 1
F6 F 0.6516(9) 0.0063(13) 0.0500(6) 0.101(6) Uani 0.560(16) 1 d P A 1
F5A F 0.6872(15) 0.0743(8) 0.0089(6) 0.081(5) Uani 0.440(16) 1 d P A 2
F4A F 0.8246(9) -0.0412(15) 0.0019(7) 0.093(7) Uani 0.440(16) 1 d P A 2
F6A F 0.6744(19) -0.0619(13) 0.0642(5) 0.095(7) Uani 0.440(16) 1 d P A 2
F7 F 1.0337(3) 0.7533(3) 0.17725(14) 0.0763(10) Uani 1 1 d . . .
F8 F 1.0373(4) 0.6031(3) 0.1341(2) 0.1081(14) Uani 1 1 d . . .
F9 F 0.9730(3) 0.7307(4) 0.08023(14) 0.1275(19) Uani 1 1 d . . .
F10 F 0.3604(5) 0.5509(3) 0.03672(19) 0.1284(18) Uani 1 1 d . . .
F11 F 0.4771(4) 0.6874(5) 0.01107(18) 0.165(3) Uani 1 1 d . . .
F12 F 0.3406(5) 0.6932(5) 0.07782(16) 0.145(2) Uani 1 1 d . . .
O2 O 1.0879(3) 0.2189(2) 0.17690(12) 0.0366(7) Uani 1 1 d . . .
O1 O 0.8815(3) 0.0390(2) 0.14540(11) 0.0300(6) Uani 1 1 d . . .
O3 O 0.7328(3) 0.0749(2) 0.62114(10) 0.0264(6) Uani 1 1 d . . .
O4 O 0.7997(3) 0.6082(2) 0.19805(11) 0.0316(6) Uani 1 1 d . . .
O5 O 0.5082(3) 0.5858(2) 0.15735(11) 0.0307(6) Uani 1 1 d . . .
O6 O 0.4962(3) 0.73837(19) 0.64475(11) 0.0277(6) Uani 1 1 d . . .
N1 N 1.0377(3) 0.2111(2) 0.30166(13) 0.0249(7) Uani 1 1 d . . .
N2 N 0.8543(3) 0.0146(2) 0.27130(13) 0.0232(7) Uani 1 1 d . . .
N3 N 1.1683(3) 0.0033(2) 0.22254(13) 0.0268(7) Uani 1 1 d . . .
N4 N 0.7392(3) 0.5878(2) 0.32181(13) 0.0234(7) Uani 1 1 d . . .
N5 N 0.4509(3) 0.5993(2) 0.28095(13) 0.0239(7) Uani 1 1 d . . .
N6 N 0.6106(3) 0.3877(2) 0.21788(13) 0.0289(7) Uani 1 1 d . . .
C1 C 1.1574(7) 0.3299(4) 0.0978(2) 0.0594(15) Uani 1 1 d . . .
C2 C 1.0606(5) 0.2332(3) 0.11932(17) 0.0330(10) Uani 1 1 d . . .
C3 C 0.9636(5) 0.1700(3) 0.07526(17) 0.0350(10) Uani 1 1 d . . .
H3 H 0.9527 0.1906 0.0329 0.042 Uiso 1 1 calc R . .
C4 C 0.8810(4) 0.0763(3) 0.09175(17) 0.0310(9) Uani 1 1 d . A .
C5 C 0.7747(6) 0.0081(4) 0.04103(19) 0.0482(13) Uani 1 1 d . . .
C6 C 1.1259(4) 0.3048(3) 0.30523(17) 0.0300(9) Uani 1 1 d . . .
H6 H 1.1830 0.3282 0.2731 0.036 Uiso 1 1 calc R . .
C7 C 1.1250(4) 0.3655(3) 0.36221(17) 0.0319(9) Uani 1 1 d . . .
H7 H 1.1789 0.4350 0.3750 0.038 Uiso 1 1 calc R . .
C8 C 1.0305(4) 0.3040(3) 0.39541(16) 0.0271(9) Uani 1 1 d . . .
H8 H 1.0056 0.3235 0.4357 0.033 Uiso 1 1 calc R . .
C9 C 0.9768(4) 0.2061(3) 0.35880(15) 0.0216(8) Uani 1 1 d . . .
C10 C 0.8806(4) 0.1183(3) 0.37399(15) 0.0206(8) Uani 1 1 d . . .
C11 C 0.8234(4) 0.0268(3) 0.33331(15) 0.0212(8) Uani 1 1 d . . .
C12 C 0.7385(4) -0.0700(3) 0.34742(16) 0.0243(8) Uani 1 1 d . . .
H12 H 0.7013 -0.0842 0.3862 0.029 Uiso 1 1 calc R . .
C13 C 0.7196(4) -0.1397(3) 0.29489(16) 0.0304(9) Uani 1 1 d . . .
H13 H 0.6673 -0.2114 0.2903 0.036 Uiso 1 1 calc R . .
C14 C 0.7920(4) -0.0852(3) 0.24926(16) 0.0267(9) Uani 1 1 d . . .
H14 H 0.7963 -0.1151 0.2080 0.032 Uiso 1 1 calc R . .
C15 C 0.8424(4) 0.1166(3) 0.43993(15) 0.0220(8) Uani 1 1 d . . .
C16 C 0.7003(4) 0.1009(3) 0.45315(16) 0.0243(8) Uani 1 1 d . . .
H16 H 0.6242 0.0976 0.4196 0.029 Uiso 1 1 calc R . .
C17 C 0.6674(4) 0.0900(3) 0.51404(16) 0.0233(8) Uani 1 1 d . . .
H17 H 0.5697 0.0812 0.5223 0.028 Uiso 1 1 calc R . .
C18 C 0.7784(4) 0.0921(3) 0.56334(15) 0.0228(8) Uani 1 1 d . . .
C19 C 0.9208(4) 0.1106(3) 0.55169(16) 0.0250(8) Uani 1 1 d . . .
H19 H 0.9967 0.1144 0.5853 0.030 Uiso 1 1 calc R . .
C20 C 0.9514(4) 0.1234(3) 0.49054(16) 0.0255(8) Uani 1 1 d . . .
H20 H 1.0493 0.1372 0.4827 0.031 Uiso 1 1 calc R . .
C21 C 0.8375(4) 0.0537(3) 0.67106(15) 0.0278(9) Uani 1 1 d . . .
H21A H 0.9214 0.1124 0.6759 0.033 Uiso 1 1 calc R . .
H21B H 0.8717 -0.0163 0.6616 0.033 Uiso 1 1 calc R . .
C22 C 1.2335(4) -0.0485(3) 0.26899(15) 0.0231(8) Uani 1 1 d . . .
C23 C 1.3507(4) -0.1000(3) 0.26158(17) 0.0295(9) Uani 1 1 d . . .
H23 H 1.3966 -0.1331 0.2960 0.035 Uiso 1 1 calc R . .
C24 C 1.4008(5) -0.1031(3) 0.20355(18) 0.0355(10) Uani 1 1 d . . .
H24 H 1.4809 -0.1390 0.1972 0.043 Uiso 1 1 calc R . .
C25 C 1.3321(4) -0.0531(3) 0.15488(18) 0.0360(10) Uani 1 1 d . . .
H25 H 1.3629 -0.0548 0.1141 0.043 Uiso 1 1 calc R . .
C26 C 1.2188(4) -0.0010(3) 0.16652(17) 0.0331(9) Uani 1 1 d . . .
H26 H 1.1732 0.0343 0.1329 0.040 Uiso 1 1 calc R . .
C27 C 0.9619(5) 0.6840(4) 0.1323(2) 0.0472(12) Uani 1 1 d . . .
C28 C 0.8076(4) 0.6473(3) 0.14593(17) 0.0318(9) Uani 1 1 d . . .
C29 C 0.6952(5) 0.6605(3) 0.10042(17) 0.0360(10) Uani 1 1 d . . .
H29 H 0.7159 0.6930 0.0624 0.043 Uiso 1 1 calc R . .
C30 C 0.5545(4) 0.6272(3) 0.10965(16) 0.0300(9) Uani 1 1 d . . .
C31 C 0.4358(5) 0.6425(4) 0.05806(19) 0.0381(10) Uani 1 1 d . . .
C32 C 0.8730(4) 0.5638(3) 0.33148(17) 0.0295(9) Uani 1 1 d . . .
H32 H 0.9240 0.5384 0.2994 0.035 Uiso 1 1 calc R . .
C33 C 0.9289(4) 0.5810(3) 0.39573(17) 0.0330(9) Uani 1 1 d . . .
H33 H 1.0218 0.5700 0.4143 0.040 Uiso 1 1 calc R . .
C34 C 0.8226(4) 0.6164(3) 0.42592(17) 0.0265(8) Uani 1 1 d . . .
H34 H 0.8279 0.6349 0.4698 0.032 Uiso 1 1 calc R . .
C35 C 0.7030(4) 0.6208(3) 0.37996(16) 0.0216(8) Uani 1 1 d . . .
C36 C 0.5660(4) 0.6443(3) 0.39005(15) 0.0201(8) Uani 1 1 d . . .
C37 C 0.4483(4) 0.6356(3) 0.34367(15) 0.0210(8) Uani 1 1 d . . .
C38 C 0.3087(4) 0.6620(3) 0.35015(17) 0.0246(8) Uani 1 1 d . . .
H38 H 0.2775 0.6895 0.3875 0.029 Uiso 1 1 calc R . .
C39 C 0.2275(4) 0.6405(3) 0.29229(17) 0.0296(9) Uani 1 1 d . . .
H39 H 0.1293 0.6492 0.2819 0.036 Uiso 1 1 calc R . .
C40 C 0.3198(4) 0.6027(3) 0.25135(17) 0.0292(9) Uani 1 1 d . . .
H40 H 0.2916 0.5823 0.2079 0.035 Uiso 1 1 calc R . .
C41 C 0.5440(4) 0.6739(3) 0.45607(15) 0.0204(8) Uani 1 1 d . . .
C42 C 0.6310(4) 0.7582(3) 0.49332(15) 0.0221(8) Uani 1 1 d . . .
H42 H 0.7046 0.8026 0.4754 0.027 Uiso 1 1 calc R . .
C43 C 0.6130(4) 0.7786(3) 0.55540(16) 0.0243(8) Uani 1 1 d . . .
H43 H 0.6731 0.8370 0.5797 0.029 Uiso 1 1 calc R . .
C44 C 0.5067(4) 0.7138(3) 0.58260(16) 0.0217(8) Uani 1 1 d . . .
C45 C 0.4177(4) 0.6310(3) 0.54634(16) 0.0246(8) Uani 1 1 d . . .
H45 H 0.3436 0.5872 0.5643 0.029 Uiso 1 1 calc R . .
C46 C 0.4362(4) 0.6116(3) 0.48383(16) 0.0231(8) Uani 1 1 d . . .
H46 H 0.3740 0.5545 0.4593 0.028 Uiso 1 1 calc R . .
C48 C 0.5916(4) 0.3073(3) 0.25811(16) 0.0261(8) Uani 1 1 d . . .
C49 C 0.5886(5) 0.1996(3) 0.23946(18) 0.0339(10) Uani 1 1 d . . .
H49 H 0.5745 0.1449 0.2688 0.041 Uiso 1 1 calc R . .
C50 C 0.6063(5) 0.1714(3) 0.17824(18) 0.0355(10) Uani 1 1 d . . .
H50 H 0.6054 0.0974 0.1648 0.043 Uiso 1 1 calc R . .
C51 C 0.6252(5) 0.2525(3) 0.13682(19) 0.0390(10) Uani 1 1 d . . .
H51 H 0.6370 0.2358 0.0941 0.047 Uiso 1 1 calc R . .
C52 C 0.6266(5) 0.3582(3) 0.15867(17) 0.0367(10) Uani 1 1 d . . .
H52 H 0.6397 0.4138 0.1298 0.044 Uiso 1 1 calc R . .
C47 C 0.4134(5) 0.6549(3) 0.67506(16) 0.0319(9) Uani 1 1 d . . .
H47A H 0.4580 0.5874 0.6738 0.038 Uiso 1 1 calc R . .
H47B H 0.3143 0.6386 0.6527 0.038 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Cu1 N1 91.89(12) . .
N2 Cu1 O2 169.44(13) . .
N1 Cu1 O2 89.30(11) . .
N2 Cu1 O1 88.55(11) . .
N1 Cu1 O1 160.62(12) . .
O2 Cu1 O1 86.87(10) . .
N2 Cu1 N3 99.80(11) . .
N1 Cu1 N3 108.20(12) . .
O2 Cu1 N3 89.78(11) . .
O1 Cu1 N3 90.78(11) . .
N4 Cu2 N5 91.10(12) . .
N4 Cu2 O5 168.13(11) . .
N5 Cu2 O5 88.75(11) . .
N4 Cu2 O4 88.84(11) . .
N5 Cu2 O4 156.27(11) . .
O5 Cu2 O4 86.55(10) . .
N4 Cu2 N6 100.47(12) . .
N5 Cu2 N6 111.01(11) . .
O5 Cu2 N6 90.65(11) . .
O4 Cu2 N6 92.31(11) . .
C2 O2 Cu1 128.2(3) . .
C4 O1 Cu1 127.6(2) . .
C18 O3 C21 117.4(3) . .
C28 O4 Cu2 127.0(3) . .
C30 O5 Cu2 128.0(2) . .
C44 O6 C47 114.6(3) . .
C6 N1 C9 106.3(3) . .
C6 N1 Cu1 126.3(2) . .
C9 N1 Cu1 127.0(2) . .
C14 N2 C11 106.7(3) . .
C14 N2 Cu1 124.4(2) . .
C11 N2 Cu1 128.2(2) . .
C26 N3 C22 116.9(3) . .
C26 N3 Cu1 114.7(2) . .
C22 N3 Cu1 128.3(2) . .
C32 N4 C35 107.1(3) . .
C32 N4 Cu2 124.8(2) . .
C35 N4 Cu2 128.1(2) . .
C40 N5 C37 106.3(3) . .
C40 N5 Cu2 125.7(2) . .
C37 N5 Cu2 127.4(2) . .
C52 N6 C48 117.0(3) . .
C52 N6 Cu2 116.3(2) . .
C48 N6 Cu2 126.7(2) . .
F1 C1 F2 109.3(5) . .
F1 C1 F3 107.9(5) . .
F2 C1 F3 100.5(4) . .
F1 C1 C2 115.7(4) . .
F2 C1 C2 110.7(4) . .
F3 C1 C2 111.7(5) . .
O2 C2 C3 128.1(4) . .
O2 C2 C1 113.0(4) . .
C3 C2 C1 118.8(3) . .
C2 C3 C4 120.8(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
O1 C4 C3 127.3(4) . .
O1 C4 C5 113.7(3) . .
C3 C4 C5 119.0(3) . .
F4A C5 F6 129.6(7) . .
F4A C5 F5 49.9(8) . .
F6 C5 F5 113.8(9) . .
F4A C5 F6A 107.6(10) . .
F6 C5 F6A 43.7(7) . .
F5 C5 F6A 133.9(7) . .
F4A C5 F4 51.3(9) . .
F6 C5 F4 108.8(8) . .
F5 C5 F4 100.8(8) . .
F6A C5 F4 67.0(8) . .
F4A C5 F5A 106.5(9) . .
F6 C5 F5A 58.9(8) . .
F5 C5 F5A 61.7(6) . .
F6A C5 F5A 100.3(10) . .
F4 C5 F5A 142.7(6) . .
F4A C5 C4 117.1(6) . .
F6 C5 C4 113.0(5) . .
F5 C5 C4 112.2(5) . .
F6A C5 C4 113.8(6) . .
F4 C5 C4 107.2(5) . .
F5A C5 C4 110.0(5) . .
N1 C6 C7 112.0(3) . .
N1 C6 H6 124.0 . .
C7 C6 H6 124.0 . .
C8 C7 C6 106.0(3) . .
C8 C7 H7 127.0 . .
C6 C7 H7 127.0 . .
C7 C8 C9 107.7(3) . .
C7 C8 H8 126.2 . .
C9 C8 H8 126.2 . .
C10 C9 N1 123.9(3) . .
C10 C9 C8 128.1(3) . .
N1 C9 C8 107.9(3) . .
C9 C10 C11 125.0(3) . .
C9 C10 C15 117.9(3) . .
C11 C10 C15 116.9(3) . .
N2 C11 C10 123.5(3) . .
N2 C11 C12 108.2(3) . .
C10 C11 C12 128.1(3) . .
C13 C12 C11 107.3(3) . .
C13 C12 H12 126.4 . .
C11 C12 H12 126.4 . .
C12 C13 C14 106.8(3) . .
C12 C13 H13 126.6 . .
C14 C13 H13 126.6 . .
N2 C14 C13 111.0(3) . .
N2 C14 H14 124.5 . .
C13 C14 H14 124.5 . .
C16 C15 C20 117.8(3) . .
C16 C15 C10 122.3(3) . .
C20 C15 C10 119.8(3) . .
C17 C16 C15 121.3(3) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 119.6(3) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
O3 C18 C19 125.4(3) . .
O3 C18 C17 114.5(3) . .
C19 C18 C17 120.1(3) . .
C20 C19 C18 119.2(3) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C19 C20 C15 121.8(3) . .
C19 C20 H20 119.1 . .
C15 C20 H20 119.1 . .
O3 C21 C22 107.9(3) . 2_756
O3 C21 H21A 110.1 . .
C22 C21 H21A 110.1 2_756 .
O3 C21 H21B 110.1 . .
C22 C21 H21B 110.1 2_756 .
H21A C21 H21B 108.4 . .
N3 C22 C23 122.7(3) . .
N3 C22 C21 115.4(3) . 2_756
C23 C22 C21 121.7(3) . 2_756
C22 C23 C24 119.2(4) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C23 C24 C25 118.6(4) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
C26 C25 C24 118.6(4) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
N3 C26 C25 123.9(4) . .
N3 C26 H26 118.1 . .
C25 C26 H26 118.1 . .
F9 C27 F8 109.2(5) . .
F9 C27 F7 106.3(4) . .
F8 C27 F7 102.6(4) . .
F9 C27 C28 115.1(4) . .
F8 C27 C28 111.4(4) . .
F7 C27 C28 111.3(4) . .
O4 C28 C29 127.9(4) . .
O4 C28 C27 113.8(4) . .
C29 C28 C27 118.3(3) . .
C30 C29 C28 120.8(3) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
O5 C30 C29 127.9(4) . .
O5 C30 C31 113.5(3) . .
C29 C30 C31 118.6(3) . .
F11 C31 F12 108.2(5) . .
F11 C31 F10 105.7(5) . .
F12 C31 F10 101.8(5) . .
F11 C31 C30 115.4(4) . .
F12 C31 C30 112.9(4) . .
F10 C31 C30 111.8(4) . .
N4 C32 C33 111.0(3) . .
N4 C32 H32 124.5 . .
C33 C32 H32 124.5 . .
C34 C33 C32 106.2(4) . .
C34 C33 H33 126.9 . .
C32 C33 H33 126.9 . .
C33 C34 C35 107.6(3) . .
C33 C34 H34 126.2 . .
C35 C34 H34 126.2 . .
N4 C35 C36 124.1(3) . .
N4 C35 C34 108.1(3) . .
C36 C35 C34 127.6(3) . .
C37 C36 C35 124.7(3) . .
C37 C36 C41 118.2(3) . .
C35 C36 C41 117.0(3) . .
C36 C37 N5 124.0(3) . .
C36 C37 C38 127.5(3) . .
N5 C37 C38 108.5(3) . .
C39 C38 C37 107.3(3) . .
C39 C38 H38 126.4 . .
C37 C38 H38 126.4 . .
C38 C39 C40 106.0(3) . .
C38 C39 H39 127.0 . .
C40 C39 H39 127.0 . .
N5 C40 C39 111.9(3) . .
N5 C40 H40 124.1 . .
C39 C40 H40 124.1 . .
C46 C41 C42 117.4(3) . .
C46 C41 C36 119.2(3) . .
C42 C41 C36 123.3(3) . .
C43 C42 C41 121.6(3) . .
C43 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
C42 C43 C44 120.0(3) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
O6 C44 C45 123.9(3) . .
O6 C44 C43 116.7(3) . .
C45 C44 C43 119.4(3) . .
C44 C45 C46 120.1(3) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C41 121.5(3) . .
C45 C46 H46 119.3 . .
C41 C46 H46 119.3 . .
N6 C48 C49 122.0(3) . .
N6 C48 C47 114.9(3) . 2_666
C49 C48 C47 122.8(3) . 2_666
C48 C49 C50 119.8(3) . .
C48 C49 H49 120.1 . .
C50 C49 H49 120.1 . .
C51 C50 C49 118.7(4) . .
C51 C50 H50 120.7 . .
C49 C50 H50 120.7 . .
C52 C51 C50 118.4(4) . .
C52 C51 H51 120.8 . .
C50 C51 H51 120.8 . .
N6 C52 C51 124.1(4) . .
N6 C52 H52 117.9 . .
C51 C52 H52 117.9 . .
O6 C47 C48 109.1(3) . 2_666
O6 C47 H47A 109.9 . .
C48 C47 H47A 109.9 2_666 .
O6 C47 H47B 109.9 . .
C48 C47 H47B 109.9 2_666 .
H47A C47 H47B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.933(3) .
Cu1 N1 1.949(3) .
Cu1 O2 1.987(2) .
Cu1 O1 2.018(2) .
Cu1 N3 2.328(3) .
Cu2 N4 1.947(3) .
Cu2 N5 1.955(3) .
Cu2 O5 1.993(2) .
Cu2 O4 2.032(2) .
Cu2 N6 2.291(3) .
F1 C1 1.239(5) .
F2 C1 1.312(7) .
F3 C1 1.318(6) .
F4 C5 1.371(9) .
F5 C5 1.313(8) .
F6 C5 1.195(9) .
F5A C5 1.393(9) .
F4A C5 1.195(9) .
F6A C5 1.344(13) .
F7 C27 1.319(5) .
F8 C27 1.309(6) .
F9 C27 1.286(5) .
F10 C31 1.289(5) .
F11 C31 1.244(5) .
F12 C31 1.267(5) .
O2 C2 1.254(4) .
O1 C4 1.255(4) .
O3 C18 1.370(4) .
O3 C21 1.429(4) .
O4 C28 1.240(4) .
O5 C30 1.256(4) .
O6 C44 1.369(4) .
O6 C47 1.432(4) .
N1 C6 1.325(4) .
N1 C9 1.408(4) .
N2 C14 1.336(4) .
N2 C11 1.397(4) .
N3 C26 1.341(5) .
N3 C22 1.344(4) .
N4 C32 1.332(5) .
N4 C35 1.387(4) .
N5 C40 1.331(5) .
N5 C37 1.401(4) .
N6 C52 1.335(5) .
N6 C48 1.352(4) .
C1 C2 1.522(6) .
C2 C3 1.371(5) .
C3 C4 1.388(5) .
C3 H3 0.9500 .
C4 C5 1.527(6) .
C6 C7 1.407(5) .
C6 H6 0.9500 .
C7 C8 1.370(5) .
C7 H7 0.9500 .
C8 C9 1.416(5) .
C8 H8 0.9500 .
C9 C10 1.391(5) .
C10 C11 1.405(5) .
C10 C15 1.495(5) .
C11 C12 1.412(5) .
C12 C13 1.368(5) .
C12 H12 0.9500 .
C13 C14 1.398(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.390(5) .
C15 C20 1.396(5) .
C16 C17 1.380(5) .
C16 H16 0.9500 .
C17 C18 1.395(5) .
C17 H17 0.9500 .
C18 C19 1.383(5) .
C19 C20 1.382(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.512(5) 2_756
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.374(5) .
C22 C21 1.512(5) 2_756
C23 C24 1.378(5) .
C23 H23 0.9500 .
C24 C25 1.380(6) .
C24 H24 0.9500 .
C25 C26 1.365(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.526(6) .
C28 C29 1.388(6) .
C29 C30 1.372(5) .
C29 H29 0.9500 .
C30 C31 1.517(6) .
C32 C33 1.411(5) .
C32 H32 0.9500 .
C33 C34 1.365(5) .
C33 H33 0.9500 .
C34 C35 1.418(5) .
C34 H34 0.9500 .
C35 C36 1.402(5) .
C36 C37 1.391(5) .
C36 C41 1.489(5) .
C37 C38 1.421(5) .
C38 C39 1.374(5) .
C38 H38 0.9500 .
C39 C40 1.414(5) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C46 1.392(5) .
C41 C42 1.393(5) .
C42 C43 1.375(5) .
C42 H42 0.9500 .
C43 C44 1.391(5) .
C43 H43 0.9500 .
C44 C45 1.380(5) .
C45 C46 1.384(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C48 C49 1.375(5) .
C48 C47 1.494(5) 2_666
C49 C50 1.376(5) .
C49 H49 0.9500 .
C50 C51 1.376(5) .
C50 H50 0.9500 .
C51 C52 1.372(6) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C47 C48 1.494(5) 2_666
C47 H47A 0.9900 .
C47 H47B 0.9900 .
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
N2 Cu1 O2 C2 -53.5(8) . . . .
N1 Cu1 O2 C2 -150.0(4) . . . .
O1 Cu1 O2 C2 11.0(3) . . . .
N3 Cu1 O2 C2 101.8(4) . . . .
N2 Cu1 O1 C4 159.8(3) . . . .
N1 Cu1 O1 C4 68.2(5) . . . .
O2 Cu1 O1 C4 -10.7(3) . . . .
N3 Cu1 O1 C4 -100.4(3) . . . .
N4 Cu2 O4 C28 -155.1(3) . . . .
N5 Cu2 O4 C28 -65.0(4) . . . .
O5 Cu2 O4 C28 13.9(3) . . . .
N6 Cu2 O4 C28 104.5(3) . . . .
N4 Cu2 O5 C30 54.1(7) . . . .
N5 Cu2 O5 C30 143.5(3) . . . .
O4 Cu2 O5 C30 -13.2(3) . . . .
N6 Cu2 O5 C30 -105.5(3) . . . .
N2 Cu1 N1 C6 -177.1(3) . . . .
O2 Cu1 N1 C6 -7.6(3) . . . .
O1 Cu1 N1 C6 -86.1(5) . . . .
N3 Cu1 N1 C6 81.9(3) . . . .
N2 Cu1 N1 C9 -5.4(3) . . . .
O2 Cu1 N1 C9 164.1(3) . . . .
O1 Cu1 N1 C9 85.6(4) . . . .
N3 Cu1 N1 C9 -106.4(3) . . . .
N1 Cu1 N2 C14 -169.8(3) . . . .
O2 Cu1 N2 C14 93.9(7) . . . .
O1 Cu1 N2 C14 29.5(3) . . . .
N3 Cu1 N2 C14 -61.0(3) . . . .
N1 Cu1 N2 C11 -0.5(3) . . . .
O2 Cu1 N2 C11 -96.8(6) . . . .
O1 Cu1 N2 C11 -161.1(3) . . . .
N3 Cu1 N2 C11 108.3(3) . . . .
N2 Cu1 N3 C26 135.8(3) . . . .
N1 Cu1 N3 C26 -128.9(3) . . . .
O2 Cu1 N3 C26 -39.7(3) . . . .
O1 Cu1 N3 C26 47.1(3) . . . .
N2 Cu1 N3 C22 -48.2(3) . . . .
N1 Cu1 N3 C22 47.1(3) . . . .
O2 Cu1 N3 C22 136.3(3) . . . .
O1 Cu1 N3 C22 -136.9(3) . . . .
N5 Cu2 N4 C32 170.3(3) . . . .
O5 Cu2 N4 C32 -100.6(6) . . . .
O4 Cu2 N4 C32 -33.5(3) . . . .
N6 Cu2 N4 C32 58.7(3) . . . .
N5 Cu2 N4 C35 -6.1(3) . . . .
O5 Cu2 N4 C35 83.1(6) . . . .
O4 Cu2 N4 C35 150.2(3) . . . .
N6 Cu2 N4 C35 -117.7(3) . . . .
N4 Cu2 N5 C40 178.7(3) . . . .
O5 Cu2 N5 C40 10.6(3) . . . .
O4 Cu2 N5 C40 89.1(4) . . . .
N6 Cu2 N5 C40 -79.6(3) . . . .
N4 Cu2 N5 C37 8.9(3) . . . .
O5 Cu2 N5 C37 -159.3(3) . . . .
O4 Cu2 N5 C37 -80.8(4) . . . .
N6 Cu2 N5 C37 110.5(3) . . . .
N4 Cu2 N6 C52 -136.7(3) . . . .
N5 Cu2 N6 C52 128.0(3) . . . .
O5 Cu2 N6 C52 39.1(3) . . . .
O4 Cu2 N6 C52 -47.4(3) . . . .
N4 Cu2 N6 C48 43.1(3) . . . .
N5 Cu2 N6 C48 -52.1(3) . . . .
O5 Cu2 N6 C48 -141.1(3) . . . .
O4 Cu2 N6 C48 132.4(3) . . . .
Cu1 O2 C2 C3 -7.9(7) . . . .
Cu1 O2 C2 C1 176.3(3) . . . .
F1 C1 C2 O2 -21.5(7) . . . .
F2 C1 C2 O2 103.5(5) . . . .
F3 C1 C2 O2 -145.4(5) . . . .
F1 C1 C2 C3 162.3(5) . . . .
F2 C1 C2 C3 -72.8(6) . . . .
F3 C1 C2 C3 38.4(7) . . . .
O2 C2 C3 C4 -0.6(7) . . . .
C1 C2 C3 C4 175.0(4) . . . .
Cu1 O1 C4 C3 7.2(6) . . . .
Cu1 O1 C4 C5 -172.2(3) . . . .
C2 C3 C4 O1 0.9(7) . . . .
C2 C3 C4 C5 -179.7(4) . . . .
O1 C4 C5 F4A -110.0(13) . . . .
C3 C4 C5 F4A 70.5(14) . . . .
O1 C4 C5 F6 64.6(12) . . . .
C3 C4 C5 F6 -114.9(11) . . . .
O1 C4 C5 F5 -165.0(9) . . . .
C3 C4 C5 F5 15.5(11) . . . .
O1 C4 C5 F6A 16.7(13) . . . .
C3 C4 C5 F6A -162.8(11) . . . .
O1 C4 C5 F4 -55.2(8) . . . .
C3 C4 C5 F4 125.3(8) . . . .
O1 C4 C5 F5A 128.3(9) . . . .
C3 C4 C5 F5A -51.2(10) . . . .
C9 N1 C6 C7 -1.5(4) . . . .
Cu1 N1 C6 C7 171.6(3) . . . .
N1 C6 C7 C8 0.4(5) . . . .
C6 C7 C8 C9 0.9(4) . . . .
C6 N1 C9 C10 -178.3(3) . . . .
Cu1 N1 C9 C10 8.6(5) . . . .
C6 N1 C9 C8 2.0(4) . . . .
Cu1 N1 C9 C8 -171.1(2) . . . .
C7 C8 C9 C10 178.5(4) . . . .
C7 C8 C9 N1 -1.7(4) . . . .
N1 C9 C10 C11 -4.7(6) . . . .
C8 C9 C10 C11 175.0(4) . . . .
N1 C9 C10 C15 170.8(3) . . . .
C8 C9 C10 C15 -9.6(5) . . . .
C14 N2 C11 C10 174.7(3) . . . .
Cu1 N2 C11 C10 3.9(5) . . . .
C14 N2 C11 C12 -0.5(4) . . . .
Cu1 N2 C11 C12 -171.3(2) . . . .
C9 C10 C11 N2 -1.7(6) . . . .
C15 C10 C11 N2 -177.2(3) . . . .
C9 C10 C11 C12 172.4(4) . . . .
C15 C10 C11 C12 -3.0(5) . . . .
N2 C11 C12 C13 0.5(4) . . . .
C10 C11 C12 C13 -174.4(4) . . . .
C11 C12 C13 C14 -0.3(4) . . . .
C11 N2 C14 C13 0.3(4) . . . .
Cu1 N2 C14 C13 171.6(3) . . . .
C12 C13 C14 N2 0.0(5) . . . .
C9 C10 C15 C16 128.5(4) . . . .
C11 C10 C15 C16 -55.7(5) . . . .
C9 C10 C15 C20 -56.0(5) . . . .
C11 C10 C15 C20 119.8(4) . . . .
C20 C15 C16 C17 -1.4(5) . . . .
C10 C15 C16 C17 174.2(3) . . . .
C15 C16 C17 C18 -1.6(5) . . . .
C21 O3 C18 C19 -12.7(5) . . . .
C21 O3 C18 C17 167.5(3) . . . .
C16 C17 C18 O3 -176.8(3) . . . .
C16 C17 C18 C19 3.3(5) . . . .
O3 C18 C19 C20 178.0(3) . . . .
C17 C18 C19 C20 -2.1(5) . . . .
C18 C19 C20 C15 -1.0(5) . . . .
C16 C15 C20 C19 2.7(5) . . . .
C10 C15 C20 C19 -173.0(3) . . . .
C18 O3 C21 C22 174.6(3) . . . 2_756
C26 N3 C22 C23 2.8(5) . . . .
Cu1 N3 C22 C23 -173.1(3) . . . .
C26 N3 C22 C21 -172.9(3) . . . 2_756
Cu1 N3 C22 C21 11.2(4) . . . 2_756
N3 C22 C23 C24 -2.7(6) . . . .
C21 C22 C23 C24 172.6(3) 2_756 . . .
C22 C23 C24 C25 0.7(6) . . . .
C23 C24 C25 C26 1.1(6) . . . .
C22 N3 C26 C25 -0.9(6) . . . .
Cu1 N3 C26 C25 175.6(3) . . . .
C24 C25 C26 N3 -1.0(6) . . . .
Cu2 O4 C28 C29 -9.9(6) . . . .
Cu2 O4 C28 C27 170.1(3) . . . .
F9 C27 C28 O4 -176.1(4) . . . .
F8 C27 C28 O4 59.0(5) . . . .
F7 C27 C28 O4 -55.0(5) . . . .
F9 C27 C28 C29 4.0(7) . . . .
F8 C27 C28 C29 -121.0(5) . . . .
F7 C27 C28 C29 125.1(4) . . . .
O4 C28 C29 C30 -1.1(7) . . . .
C27 C28 C29 C30 178.8(4) . . . .
Cu2 O5 C30 C29 8.4(6) . . . .
Cu2 O5 C30 C31 -170.2(3) . . . .
C28 C29 C30 O5 2.1(7) . . . .
C28 C29 C30 C31 -179.4(4) . . . .
O5 C30 C31 F11 177.1(5) . . . .
C29 C30 C31 F11 -1.6(7) . . . .
O5 C30 C31 F12 51.9(6) . . . .
C29 C30 C31 F12 -126.8(5) . . . .
O5 C30 C31 F10 -62.1(5) . . . .
C29 C30 C31 F10 119.2(5) . . . .
C35 N4 C32 C33 -0.5(4) . . . .
Cu2 N4 C32 C33 -177.5(2) . . . .
N4 C32 C33 C34 0.4(4) . . . .
C32 C33 C34 C35 -0.1(4) . . . .
C32 N4 C35 C36 -174.5(3) . . . .
Cu2 N4 C35 C36 2.4(5) . . . .
C32 N4 C35 C34 0.4(4) . . . .
Cu2 N4 C35 C34 177.3(2) . . . .
C33 C34 C35 N4 -0.2(4) . . . .
C33 C34 C35 C36 174.5(3) . . . .
N4 C35 C36 C37 1.3(5) . . . .
C34 C35 C36 C37 -172.5(3) . . . .
N4 C35 C36 C41 177.3(3) . . . .
C34 C35 C36 C41 3.5(5) . . . .
C35 C36 C37 N5 1.7(5) . . . .
C41 C36 C37 N5 -174.2(3) . . . .
C35 C36 C37 C38 -177.3(3) . . . .
C41 C36 C37 C38 6.7(5) . . . .
C40 N5 C37 C36 -179.7(3) . . . .
Cu2 N5 C37 C36 -8.3(5) . . . .
C40 N5 C37 C38 -0.5(4) . . . .
Cu2 N5 C37 C38 170.9(2) . . . .
C36 C37 C38 C39 -180.0(3) . . . .
N5 C37 C38 C39 0.8(4) . . . .
C37 C38 C39 C40 -0.8(4) . . . .
C37 N5 C40 C39 0.0(4) . . . .
Cu2 N5 C40 C39 -171.6(2) . . . .
C38 C39 C40 N5 0.5(4) . . . .
C37 C36 C41 C46 54.7(4) . . . .
C35 C36 C41 C46 -121.6(4) . . . .
C37 C36 C41 C42 -128.8(4) . . . .
C35 C36 C41 C42 54.9(5) . . . .
C46 C41 C42 C43 0.8(5) . . . .
C36 C41 C42 C43 -175.8(3) . . . .
C41 C42 C43 C44 0.6(5) . . . .
C47 O6 C44 C45 16.4(5) . . . .
C47 O6 C44 C43 -164.6(3) . . . .
C42 C43 C44 O6 179.3(3) . . . .
C42 C43 C44 C45 -1.6(5) . . . .
O6 C44 C45 C46 -179.8(3) . . . .
C43 C44 C45 C46 1.2(6) . . . .
C44 C45 C46 C41 0.2(6) . . . .
C42 C41 C46 C45 -1.3(5) . . . .
C36 C41 C46 C45 175.5(3) . . . .
C52 N6 C48 C49 0.0(6) . . . .
Cu2 N6 C48 C49 -179.8(3) . . . .
C52 N6 C48 C47 175.1(4) . . . 2_666
Cu2 N6 C48 C47 -4.7(5) . . . 2_666
N6 C48 C49 C50 0.4(6) . . . .
C47 C48 C49 C50 -174.3(4) 2_666 . . .
C48 C49 C50 C51 -0.6(7) . . . .
C49 C50 C51 C52 0.4(7) . . . .
C48 N6 C52 C51 -0.2(6) . . . .
Cu2 N6 C52 C51 179.7(4) . . . .
C50 C51 C52 N6 0.0(7) . . . .
C44 O6 C47 C48 -179.0(3) . . . 2_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139049072
