#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/20/7022050.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_7022050
loop_
_publ_author_name
'Gomila, Antoine'
'Le Poul, Nicolas'
'Kerbaol, Jean-Michel'
'Cosquer, Nathalie'
'Triki, Smaïl'
'Douziech, Bénédicte'
'Conan, Françoise'
'Le Mest, Yves'
_publ_section_title
;
 Electrochemical behavior and dioxygen reactivity of tripodal dinuclear
 copper complexes linked by unsaturated rigid spacers.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2238
_journal_page_last               2253
_journal_paper_doi               10.1039/c2dt31456h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C66 H64 Cu2 F12 N10 O16 S4'
_chemical_formula_weight         1736.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-09-23T16:34:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                111.206(4)
_cell_angle_beta                 100.117(4)
_cell_angle_gamma                99.357(4)
_cell_formula_units_Z            1
_cell_length_a                   11.3960(5)
_cell_length_b                   12.4261(5)
_cell_length_c                   14.3449(6)
_cell_measurement_reflns_used    5184
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.6803
_cell_measurement_theta_min      2.8337
_cell_volume                     1806.88(15)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'oxford xcalibur ccd'
_diffrn_measurement_method       'π scan'
_diffrn_orient_matrix_UB_11      -0.0477536758
_diffrn_orient_matrix_UB_12      -0.0025238417
_diffrn_orient_matrix_UB_13      0.0253574816
_diffrn_orient_matrix_UB_21      -0.0349638766
_diffrn_orient_matrix_UB_22      0.0208852041
_diffrn_orient_matrix_UB_23      -0.0326859342
_diffrn_orient_matrix_UB_31      -0.0272309893
_diffrn_orient_matrix_UB_32      -0.059515804
_diffrn_orient_matrix_UB_33      -0.0358669234
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13683
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7090
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0985P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                4905
_reflns_number_total             7090
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt31456h.txt
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1806.88(13)
_cod_database_code               7022050
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
C1 C 0.5649(4) 0.5072(4) 0.8549(4) 0.0391(10) Uani 1 1 d . . .
H1 H 0.5148 0.475 0.7861 0.047 Uiso 1 1 calc R . .
C2 C 0.5733(4) 0.6236(4) 0.9190(4) 0.0467(12) Uani 1 1 d . . .
H2 H 0.5293 0.6709 0.8947 0.056 Uiso 1 1 calc R . .
C3 C 0.6466(4) 0.6701(4) 1.0187(4) 0.0481(12) Uani 1 1 d . . .
H3 H 0.6532 0.7497 1.0642 0.058 Uiso 1 1 calc R . .
C4 C 0.7102(4) 0.5994(4) 1.0514(3) 0.0393(10) Uani 1 1 d . . .
H4 H 0.7625 0.6304 1.1193 0.047 Uiso 1 1 calc R . .
C5 C 0.6972(4) 0.4834(4) 0.9848(3) 0.0305(9) Uani 1 1 d . . .
C6 C 0.7579(4) 0.3975(4) 1.0119(3) 0.0333(9) Uani 1 1 d . . .
H6A H 0.838 0.4407 1.0631 0.04 Uiso 1 1 calc R . .
H6B H 0.7058 0.3561 1.0431 0.04 Uiso 1 1 calc R . .
C7 C 0.7953(4) 0.1997(3) 0.9307(3) 0.0315(9) Uani 1 1 d . . .
H7A H 0.8406 0.221 1.0029 0.038 Uiso 1 1 calc R . .
H7B H 0.8457 0.162 0.8848 0.038 Uiso 1 1 calc R . .
C8 C 0.6754(4) 0.1130(3) 0.9060(3) 0.0300(9) Uani 1 1 d . . .
C9 C 0.6634(5) 0.0213(4) 0.9388(3) 0.0427(11) Uani 1 1 d . . .
H9 H 0.7309 0.0157 0.9848 0.051 Uiso 1 1 calc R . .
C10 C 0.5529(5) -0.0618(4) 0.9044(4) 0.0488(12) Uani 1 1 d . . .
H10 H 0.544 -0.1271 0.9243 0.059 Uiso 1 1 calc R . .
C11 C 0.4548(5) -0.0495(4) 0.8402(4) 0.0441(11) Uani 1 1 d . . .
H11 H 0.3776 -0.1061 0.816 0.053 Uiso 1 1 calc R . .
C12 C 0.4701(4) 0.0440(4) 0.8125(3) 0.0356(10) Uani 1 1 d . . .
H12 H 0.4023 0.0528 0.7692 0.043 Uiso 1 1 calc R . .
C13 C 0.8801(3) 0.3636(4) 0.8845(3) 0.0319(9) Uani 1 1 d . . .
H13A H 0.9592 0.3587 0.9224 0.038 Uiso 1 1 calc R . .
H13B H 0.8823 0.4487 0.9022 0.038 Uiso 1 1 calc R . .
C14 C 0.8652(3) 0.3013(3) 0.7703(3) 0.0278(8) Uani 1 1 d . . .
C15 C 0.9601(4) 0.3169(4) 0.7253(4) 0.0372(10) Uani 1 1 d . . .
H15 H 1.0378 0.3688 0.7664 0.045 Uiso 1 1 calc R . .
C16 C 0.9418(4) 0.2573(4) 0.6210(4) 0.0404(11) Uani 1 1 d . . .
H16 H 1.0054 0.269 0.5882 0.049 Uiso 1 1 calc R . .
C17 C 0.8283(4) 0.1793(4) 0.5638(3) 0.0363(10) Uani 1 1 d . . .
H17 H 0.8146 0.1339 0.4918 0.044 Uiso 1 1 calc R . .
C18 C 0.7367(3) 0.1683(3) 0.6119(3) 0.0262(8) Uani 1 1 d . . .
C19 C 0.6141(3) 0.0815(3) 0.5540(3) 0.0244(8) Uani 1 1 d . . .
C20 C 0.3771(4) 0.2246(4) 0.6532(3) 0.0330(9) Uani 1 1 d . . .
C21 C 0.2606(4) 0.2141(4) 0.5872(3) 0.0435(11) Uani 1 1 d . . .
H21A H 0.2211 0.2744 0.6251 0.065 Uiso 1 1 calc R . .
H21B H 0.2074 0.1345 0.566 0.065 Uiso 1 1 calc R . .
H21C H 0.2744 0.2263 0.5258 0.065 Uiso 1 1 calc R . .
C22 C 0.1582(4) 0.5623(5) 0.6255(4) 0.0526(13) Uani 1 1 d . . .
C24 C -0.0919(6) 0.8286(5) 0.9251(5) 0.086(2) Uani 1 1 d . . .
H24A H -0.1433 0.8643 0.8884 0.129 Uiso 1 1 calc R . .
H24B H -0.005 0.8668 0.9376 0.129 Uiso 1 1 calc R . .
H24C H -0.1117 0.8402 0.9912 0.129 Uiso 1 1 calc R . .
C25 C -0.1153(5) 0.7003(5) 0.8617(4) 0.0542(13) Uani 1 1 d . . .
C26 C -0.2265(5) 0.5495(4) 0.6957(4) 0.0541(13) Uani 1 1 d . . .
H26A H -0.2545 0.4921 0.725 0.065 Uiso 1 1 calc R . .
H26B H -0.1523 0.5328 0.6721 0.065 Uiso 1 1 calc R . .
C27 C -0.3240(6) 0.5396(5) 0.6092(5) 0.0796(19) Uani 1 1 d . . .
H27A H -0.3455 0.4586 0.5553 0.119 Uiso 1 1 calc R . .
H27B H -0.2949 0.5966 0.5807 0.119 Uiso 1 1 calc R . .
H27C H -0.3966 0.5568 0.6337 0.119 Uiso 1 1 calc R . .
C28 C 0.5832(3) -0.0187(3) 0.5757(3) 0.0235(8) Uani 1 1 d . . .
C29 C 0.6661(4) -0.0461(3) 0.6458(3) 0.0284(9) Uani 1 1 d . . .
H29 H 0.7454 0.0061 0.6805 0.034 Uiso 1 1 calc R . .
C30 C 0.6335(4) -0.1455(4) 0.6636(3) 0.0331(9) Uani 1 1 d . . .
H30 H 0.6903 -0.162 0.7105 0.04 Uiso 1 1 calc R . .
C31 C 0.5164(4) -0.2245(4) 0.6135(3) 0.0356(10) Uani 1 1 d . . .
H31 H 0.4941 -0.2925 0.6283 0.043 Uiso 1 1 calc R . .
C32 C 0.4353(4) -0.2038(3) 0.5441(3) 0.0321(9) Uani 1 1 d . . .
H32 H 0.3572 -0.2586 0.5102 0.039 Uiso 1 1 calc R . .
C33 C 0.4651(3) -0.1019(3) 0.5216(3) 0.0254(8) Uani 1 1 d . . .
N1 N 0.6261(3) 0.4381(3) 0.8876(3) 0.0310(8) Uani 1 1 d . . .
N2 N 0.7774(3) 0.3092(3) 0.9175(2) 0.0271(7) Uani 1 1 d . . .
N3 N 0.5793(3) 0.1255(3) 0.8444(2) 0.0282(7) Uani 1 1 d . . .
N4 N 0.7530(3) 0.2314(3) 0.7140(2) 0.0237(7) Uani 1 1 d . . .
N5 N 0.4689(3) 0.2330(3) 0.7046(3) 0.0323(8) Uani 1 1 d . . .
O1 O 0.3200(3) 0.6797(3) 0.8000(3) 0.0620(10) Uani 1 1 d . . .
O2 O 0.3752(3) 0.5305(3) 0.6641(3) 0.0562(9) Uani 1 1 d . . .
O3 O 0.2320(3) 0.4705(3) 0.7516(2) 0.0416(7) Uani 1 1 d . . .
S2A S 0.89458(17) 0.94049(16) 1.21089(15) 0.0435(6) Uiso 0.689(4) 1 d PD A 1
O4A O 0.8317(5) 0.9726(5) 1.1336(4) 0.0603(15) Uiso 0.689(4) 1 d PD A 1
O5A O 0.9900(7) 0.8844(7) 1.1895(6) 0.082(2) Uiso 0.689(4) 1 d PD A 1
O6A O 0.8095(7) 0.8900(7) 1.2549(7) 0.081(3) Uiso 0.689(4) 1 d PD A 1
C23A C 0.9687(7) 1.0804(8) 1.3183(7) 0.064(2) Uiso 0.689(4) 1 d PD A 1
F4A F 1.0194(6) 1.0656(6) 1.4005(5) 0.0934(19) Uiso 0.689(4) 1 d PD A 1
F5A F 1.0573(7) 1.1436(7) 1.3004(6) 0.116(3) Uiso 0.689(4) 1 d PD A 1
F6A F 0.8934(7) 1.1471(6) 1.3469(6) 0.111(2) Uiso 0.689(4) 1 d PD A 1
S2B S 0.9414(4) 0.9575(4) 1.2785(4) 0.0540(15) Uiso 0.311(4) 1 d PD A 2
O4B O 0.9982(10) 1.0001(12) 1.3887(8) 0.054(3) Uiso 0.311(4) 1 d PD A 2
O5B O 1.0298(10) 0.9272(10) 1.2109(8) 0.038(3) Uiso 0.311(4) 1 d PD A 2
O6B O 0.8267(12) 0.8649(12) 1.2374(11) 0.055(4) Uiso 0.311(4) 1 d PD A 2
C23B C 0.9129(12) 1.0920(17) 1.2575(10) 0.072(6) Uiso 0.311(4) 1 d PD A 2
F4B F 0.8694(11) 1.0619(12) 1.1595(9) 0.087(4) Uiso 0.311(4) 1 d PD A 2
F5B F 1.0132(11) 1.1762(10) 1.2948(8) 0.066(3) Uiso 0.311(4) 1 d PD A 2
F6B F 0.8343(10) 1.1298(9) 1.3148(8) 0.057(3) Uiso 0.311(4) 1 d PD A 2
O7 O -0.1995(3) 0.6701(3) 0.7722(3) 0.0560(9) Uani 1 1 d . . .
O8 O -0.0681(3) 0.6302(3) 0.8828(3) 0.0639(10) Uani 1 1 d . . .
F1 F 0.1922(3) 0.6381(3) 0.5845(3) 0.0734(10) Uani 1 1 d . . .
F2 F 0.0674(3) 0.5914(4) 0.6668(3) 0.0939(13) Uani 1 1 d . . .
F3 F 0.1151(3) 0.4542(3) 0.5482(3) 0.0832(11) Uani 1 1 d . . .
S1 S 0.28574(10) 0.56109(10) 0.72106(9) 0.0373(3) Uani 1 1 d . . .
Cu1 Cu 0.62328(4) 0.26506(4) 0.80570(4) 0.02652(16) Uani 1 1 d . . .
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 0 '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 0.006 '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'
S S 0.1246 0.1234 '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
N1 C1 C2 121.6(4) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.1(4) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 119.5(4) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 121.5(4) . .
N1 C5 C6 114.0(3) . .
C4 C5 C6 124.5(4) . .
N2 C6 C5 109.6(3) . .
N2 C6 H6A 109.7 . .
C5 C6 H6A 109.7 . .
N2 C6 H6B 109.7 . .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
N2 C7 C8 111.5(3) . .
N2 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N2 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 108 . .
N3 C8 C9 121.3(4) . .
N3 C8 C7 115.9(3) . .
C9 C8 C7 122.7(4) . .
C10 C9 C8 119.3(4) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 119.3(4) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C12 C11 C10 119.2(4) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 N3 122.0(4) . .
C11 C12 H12 119 . .
N3 C12 H12 119 . .
N2 C13 C14 111.2(3) . .
N2 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
N2 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108 . .
N4 C14 C15 121.7(4) . .
N4 C14 C13 116.3(3) . .
C15 C14 C13 121.9(3) . .
C16 C15 C14 119.5(4) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C17 118.7(4) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C18 C17 C16 119.5(4) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
N4 C18 C17 121.8(3) . .
N4 C18 C19 116.9(3) . .
C17 C18 C19 121.2(3) . .
C28 C19 C33 121.9(3) . 2_656
C28 C19 C18 118.6(3) . .
C33 C19 C18 119.5(3) 2_656 .
N5 C20 C21 179.6(5) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
F2 C22 F1 108.2(4) . .
F2 C22 F3 108.2(4) . .
F1 C22 F3 107.4(4) . .
F2 C22 S1 111.1(4) . .
F1 C22 S1 111.8(3) . .
F3 C22 S1 110.1(4) . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O8 C25 O7 122.9(5) . .
O8 C25 C24 127.1(5) . .
O7 C25 C24 110.0(4) . .
O7 C26 C27 106.8(4) . .
O7 C26 H26A 110.4 . .
C27 C26 H26A 110.4 . .
O7 C26 H26B 110.4 . .
C27 C26 H26B 110.4 . .
H26A C26 H26B 108.6 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C19 C28 C29 122.7(3) . .
C19 C28 C33 119.2(3) . .
C29 C28 C33 118.0(3) . .
C30 C29 C28 121.1(4) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 120.8(4) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C32 C31 C30 120.4(4) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C33 121.2(4) . .
C31 C32 H32 119.4 . .
C33 C32 H32 119.4 . .
C19 C33 C32 122.5(3) 2_656 .
C19 C33 C28 118.9(3) 2_656 .
C32 C33 C28 118.5(3) . .
C5 N1 C1 119.3(4) . .
C5 N1 Cu1 113.5(3) . .
C1 N1 Cu1 127.2(3) . .
C7 N2 C6 111.8(3) . .
C7 N2 C13 112.2(3) . .
C6 N2 C13 110.8(3) . .
C7 N2 Cu1 108.1(2) . .
C6 N2 Cu1 106.2(2) . .
C13 N2 Cu1 107.3(2) . .
C8 N3 C12 118.8(3) . .
C8 N3 Cu1 113.0(2) . .
C12 N3 Cu1 128.1(3) . .
C14 N4 C18 118.6(3) . .
C14 N4 Cu1 109.6(2) . .
C18 N4 Cu1 131.1(2) . .
C20 N5 Cu1 172.9(3) . .
O5A S2A O4A 117.7(4) . .
O5A S2A O6A 116.5(5) . .
O4A S2A O6A 110.6(4) . .
O5A S2A C23A 104.8(4) . .
O4A S2A C23A 104.4(4) . .
O6A S2A C23A 100.2(4) . .
F5A C23A F6A 107.2(8) . .
F5A C23A F4A 105.1(7) . .
F6A C23A F4A 105.6(8) . .
F5A C23A S2A 113.2(6) . .
F6A C23A S2A 113.3(6) . .
F4A C23A S2A 111.9(6) . .
O4B S2B O6B 116.7(8) . .
O4B S2B O5B 113.9(7) . .
O6B S2B O5B 111.4(8) . .
O4B S2B C23B 105.4(7) . .
O6B S2B C23B 109.2(7) . .
O5B S2B C23B 98.4(6) . .
F5B C23B F4B 111.8(14) . .
F5B C23B F6B 107.0(13) . .
F4B C23B F6B 113.8(14) . .
F5B C23B S2B 110.3(12) . .
F4B C23B S2B 108.8(12) . .
F6B C23B S2B 105.0(11) . .
C25 O7 C26 118.1(4) . .
O2 S1 O1 114.9(2) . .
O2 S1 O3 114.3(2) . .
O1 S1 O3 114.8(2) . .
O2 S1 C22 103.5(2) . .
O1 S1 C22 104.3(3) . .
O3 S1 C22 103.0(2) . .
N5 Cu1 N2 175.23(14) . .
N5 Cu1 N3 97.96(14) . .
N2 Cu1 N3 83.42(13) . .
N5 Cu1 N1 94.79(14) . .
N2 Cu1 N1 80.81(13) . .
N3 Cu1 N1 127.50(13) . .
N5 Cu1 N4 103.71(13) . .
N2 Cu1 N4 80.07(12) . .
N3 Cu1 N4 108.42(12) . .
N1 Cu1 N4 117.47(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.347(5) .
C1 C2 1.382(6) .
C1 H1 0.95 .
C2 C3 1.379(7) .
C2 H2 0.95 .
C3 C4 1.379(6) .
C3 H3 0.95 .
C4 C5 1.377(6) .
C4 H4 0.95 .
C5 N1 1.343(5) .
C5 C6 1.489(6) .
C6 N2 1.482(5) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C7 N2 1.481(5) .
C7 C8 1.493(6) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 N3 1.348(5) .
C8 C9 1.377(6) .
C9 C10 1.374(6) .
C9 H9 0.95 .
C10 C11 1.384(7) .
C10 H10 0.95 .
C11 C12 1.354(6) .
C11 H11 0.95 .
C12 N3 1.356(5) .
C12 H12 0.95 .
C13 N2 1.489(5) .
C13 C14 1.501(6) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 N4 1.345(5) .
C14 C15 1.376(6) .
C15 C16 1.368(6) .
C15 H15 0.95 .
C16 C17 1.389(6) .
C16 H16 0.95 .
C17 C18 1.363(5) .
C17 H17 0.95 .
C18 N4 1.349(5) .
C18 C19 1.503(5) .
C19 C28 1.395(5) .
C19 C33 1.409(5) 2_656
C20 N5 1.135(5) .
C20 C21 1.445(6) .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C22 F2 1.317(6) .
C22 F1 1.321(5) .
C22 F3 1.338(6) .
C22 S1 1.820(5) .
C24 C25 1.472(8) .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 O8 1.194(6) .
C25 O7 1.346(6) .
C26 O7 1.444(6) .
C26 C27 1.466(8) .
C26 H26A 0.99 .
C26 H26B 0.99 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 C29 1.428(5) .
C28 C33 1.443(5) .
C29 C30 1.357(5) .
C29 H29 0.95 .
C30 C31 1.410(6) .
C30 H30 0.95 .
C31 C32 1.360(6) .
C31 H31 0.95 .
C32 C33 1.421(5) .
C32 H32 0.95 .
C33 C19 1.409(5) 2_656
N1 Cu1 2.035(3) .
N2 Cu1 2.004(3) .
N3 Cu1 2.020(3) .
N4 Cu1 2.140(3) .
N5 Cu1 1.953(3) .
O1 S1 1.434(3) .
O2 S1 1.431(3) .
O3 S1 1.435(3) .
S2A O5A 1.404(7) .
S2A O4A 1.427(5) .
S2A O6A 1.426(8) .
S2A C23A 1.800(9) .
C23A F5A 1.296(9) .
C23A F6A 1.305(9) .
C23A F4A 1.307(8) .
S2B O4B 1.456(10) .
S2B O6B 1.459(12) .
S2B O5B 1.517(10) .
S2B C23B 1.87(2) .
C23B F5B 1.295(13) .
C23B F4B 1.296(13) .
C23B F6B 1.348(14) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159824
