#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:46:19 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567286.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_1567286
loop_
_publ_author_name
'Heck, Joshua'
'Metz, Fabian'
'Buchenau, Sören'
'Teubner, Melissa'
'Grimm-Lebsanft, Benjamin'
'Spaniol, Thomas P.'
'Hoffmann, Alexander'
'Rübhausen, Michael A.'
'Herres-Pawlis, Sonja'
_publ_section_title
;
 Manipulating electron transfer -- the influence of substituents on novel
 copper guanidine quinolinyl complexes
;
_journal_issue                   28
_journal_name_full               'Chemical Science'
_journal_page_first              8274
_journal_page_last               8288
_journal_paper_doi               10.1039/D2SC02910C
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C31 H40 Cu F3 N8 O3 S, C F3 O3 S'
_chemical_formula_sum            'C32 H40 Cu F6 N8 O6 S2'
_chemical_formula_weight         874.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.43(3)
_cell_angle_beta                 95.28(3)
_cell_angle_gamma                113.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.318(2)
_cell_length_b                   12.507(3)
_cell_length_c                   16.034(3)
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.35
_cell_volume                     1855.7(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18374
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.006
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.360
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.2260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4144
_reflns_number_total             6766
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02910c2.cif
_cod_data_source_block           C4b
_cod_original_cell_volume        1855.7(8)
_cod_database_code               1567286
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.918
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.72221(6) 0.36452(5) 0.20972(4) 0.0213(2) Uani 1 1 d . . . . .
S1 S 0.87833(15) 0.26647(12) -0.00510(9) 0.0275(4) Uani 1 1 d . . . . .
F1 F 0.9906(4) 0.1120(3) -0.0186(3) 0.0460(10) Uani 1 1 d . . . . .
O1 O 0.7782(4) 0.1950(4) -0.0813(3) 0.0385(11) Uani 1 1 d . . . . .
N1 N 0.7315(4) 0.5286(3) 0.2473(3) 0.0224(11) Uani 1 1 d . . . . .
C1 C 0.8402(5) 0.6198(4) 0.3000(4) 0.0232(13) Uani 1 1 d . . . . .
S2 S 0.35954(14) 0.18105(12) 0.53172(10) 0.0313(4) Uani 1 1 d . . . . .
F2 F 0.8201(4) 0.0708(3) 0.0551(3) 0.0503(11) Uani 1 1 d . . . . .
O2 O 1.0123(4) 0.3520(3) -0.0189(3) 0.0337(11) Uani 1 1 d . . . . .
N2 N 0.9020(5) 0.7318(4) 0.2843(3) 0.0242(11) Uani 1 1 d . . . . .
C2 C 0.8978(6) 0.7542(5) 0.1971(4) 0.0283(14) Uani 1 1 d . . . . .
H2A H 0.862299 0.678616 0.156064 0.042 Uiso 1 1 calc R U . . .
H2B H 0.994240 0.805065 0.189103 0.042 Uiso 1 1 calc R U . . .
H2C H 0.834055 0.793767 0.187822 0.042 Uiso 1 1 calc R U . . .
F3 F 1.0262(4) 0.2104(3) 0.1094(2) 0.0435(10) Uani 1 1 d . . . . .
O3 O 0.8156(4) 0.3073(4) 0.0624(3) 0.0337(10) Uani 1 1 d . . . . .
N3 N 0.8958(4) 0.5987(4) 0.3720(3) 0.0252(12) Uani 1 1 d . . . . .
C3 C 0.9667(6) 0.8374(5) 0.3536(4) 0.0308(15) Uani 1 1 d . . . . .
H3A H 1.070025 0.875346 0.354109 0.046 Uiso 1 1 calc R U . . .
H3B H 0.948545 0.813793 0.408456 0.046 Uiso 1 1 calc R U . . .
H3C H 0.924632 0.893449 0.344247 0.046 Uiso 1 1 calc R U . . .
F4 F 0.5951(4) 0.2742(4) 0.4667(3) 0.0651(14) Uani 1 1 d . . . . .
O4 O 0.3460(5) 0.2917(4) 0.5347(4) 0.0558(16) Uani 1 1 d . . . . .
N4 N 0.5576(4) 0.3462(3) 0.1263(3) 0.0218(11) Uani 1 1 d . . . . .
C4 C 1.0502(5) 0.6531(5) 0.4050(4) 0.0296(15) Uani 1 1 d . . . . .
H4A H 1.083433 0.590604 0.410205 0.044 Uiso 1 1 calc R U . . .
H4B H 1.068550 0.704075 0.461228 0.044 Uiso 1 1 calc R U . . .
H4C H 1.101383 0.700798 0.365490 0.044 Uiso 1 1 calc R U . . .
F5 F 0.5819(4) 0.1279(3) 0.5251(2) 0.0435(10) Uani 1 1 d . . . . .
O5 O 0.3381(4) 0.1340(4) 0.6089(3) 0.0370(11) Uani 1 1 d . . . . .
N5 N 0.6599(4) 0.2201(4) 0.2619(3) 0.0206(11) Uani 1 1 d . . . . .
C5 C 0.8071(6) 0.5112(5) 0.4168(4) 0.0298(15) Uani 1 1 d . . . . .
H5A H 0.707012 0.498018 0.401893 0.045 Uiso 1 1 calc R U . . .
H5B H 0.837988 0.540158 0.478640 0.045 Uiso 1 1 calc R U . . .
H5C H 0.816606 0.436336 0.400192 0.045 Uiso 1 1 calc R U . . .
F6 F 0.6270(4) 0.2966(3) 0.6031(3) 0.0501(11) Uani 1 1 d . . . . .
O6 O 0.2918(5) 0.0980(4) 0.4531(3) 0.0533(15) Uani 1 1 d . . . . .
N6 N 0.5005(5) 0.0161(4) 0.2404(3) 0.0259(12) Uani 1 1 d . . . . .
C6 C 0.4754(5) 0.2508(4) 0.0652(3) 0.0218(13) Uani 1 1 d . . . . .
N7 N 0.4145(5) 0.1608(4) 0.2514(3) 0.0254(12) Uani 1 1 d . . . . .
C7 C 0.3580(5) 0.2509(5) 0.0122(4) 0.0266(14) Uani 1 1 d . . . . .
H7 H 0.301621 0.183451 -0.031234 0.032 Uiso 1 1 calc R U . . .
N8 N 0.9146(4) 0.3786(4) 0.2511(3) 0.0222(11) Uani 1 1 d . . . . .
C8 C 0.3254(5) 0.3453(5) 0.0227(4) 0.0271(15) Uani 1 1 d . . . . .
H8 H 0.244890 0.343673 -0.012195 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4111(5) 0.4471(5) 0.0859(4) 0.0227(13) Uani 1 1 d . . . . .
C10 C 0.3813(5) 0.5497(5) 0.1030(4) 0.0277(15) Uani 1 1 d . . . . .
H10 H 0.304835 0.555035 0.068699 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4630(5) 0.6384(5) 0.1685(4) 0.0267(14) Uani 1 1 d . . . . .
H11 H 0.439950 0.704760 0.181347 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5814(6) 0.6373(4) 0.2188(4) 0.0247(13) Uani 1 1 d . . . . .
H12 H 0.635680 0.702112 0.264672 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6196(5) 0.5429(4) 0.2023(4) 0.0212(13) Uani 1 1 d . . . . .
C14 C 0.5277(5) 0.4449(4) 0.1361(3) 0.0220(13) Uani 1 1 d . . . . .
C15 C 0.5084(6) 0.1425(4) 0.0520(4) 0.0226(13) Uani 1 1 d . . . . .
H15A H 0.537776 0.132501 -0.004028 0.034 Uiso 1 1 calc R U . . .
H15B H 0.422886 0.072123 0.054423 0.034 Uiso 1 1 calc R U . . .
H15C H 0.585864 0.152821 0.096884 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5262(5) 0.1321(4) 0.2522(3) 0.0207(13) Uani 1 1 d . . . . .
C17 C 0.5921(6) -0.0305(4) 0.1982(4) 0.0259(14) Uani 1 1 d . . . . .
H17A H 0.533440 -0.097769 0.151810 0.039 Uiso 1 1 calc R U . . .
H17B H 0.642633 -0.056860 0.239745 0.039 Uiso 1 1 calc R U . . .
H17C H 0.661702 0.031862 0.174751 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3906(6) -0.0685(5) 0.2796(4) 0.0299(15) Uani 1 1 d . . . . .
H18A H 0.309771 -0.121712 0.235167 0.045 Uiso 1 1 calc R U . . .
H18B H 0.357577 -0.024704 0.322015 0.045 Uiso 1 1 calc R U . . .
H18C H 0.431698 -0.115316 0.307559 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2706(5) 0.0791(5) 0.2068(4) 0.0315(15) Uani 1 1 d . . . . .
H19A H 0.231295 0.120728 0.171784 0.047 Uiso 1 1 calc R U . . .
H19B H 0.208634 0.050392 0.248749 0.047 Uiso 1 1 calc R U . . .
H19C H 0.275838 0.011559 0.169912 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4254(6) 0.2732(5) 0.2978(4) 0.0298(14) Uani 1 1 d . . . . .
H20A H 0.392330 0.313605 0.258341 0.045 Uiso 1 1 calc R U . . .
H20B H 0.525151 0.322991 0.323634 0.045 Uiso 1 1 calc R U . . .
H20C H 0.365957 0.259242 0.342770 0.045 Uiso 1 1 calc R U . . .
C21 C 1.0394(5) 0.4564(4) 0.2366(4) 0.0229(13) Uani 1 1 d . . . . .
C22 C 1.1702(6) 0.4601(5) 0.2770(4) 0.0275(14) Uani 1 1 d . . . . .
H22 H 1.258338 0.514678 0.265732 0.033 Uiso 1 1 calc R U . . .
C23 C 1.1707(6) 0.3878(5) 0.3305(4) 0.0285(14) Uani 1 1 d . . . . .
H23 H 1.258776 0.396677 0.361123 0.034 Uiso 1 1 calc R U . . .
C24 C 1.0392(5) 0.2967(5) 0.3422(4) 0.0241(13) Uani 1 1 d . . . . .
C25 C 1.0302(6) 0.2142(5) 0.3935(4) 0.0275(14) Uani 1 1 d . . . . .
H25 H 1.114979 0.214273 0.422235 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8995(6) 0.1331(5) 0.4027(4) 0.0270(14) Uani 1 1 d . . . . .
H26 H 0.893878 0.076209 0.437107 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7718(5) 0.1335(4) 0.3610(3) 0.0226(13) Uani 1 1 d . . . . .
H27 H 0.681922 0.079563 0.370598 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7758(5) 0.2099(4) 0.3072(3) 0.0204(13) Uani 1 1 d . . . . .
C29 C 0.9126(5) 0.2972(4) 0.3000(3) 0.0212(13) Uani 1 1 d . . . . .
C30 C 1.0424(6) 0.5380(5) 0.1772(4) 0.0270(14) Uani 1 1 d . . . . .
H30A H 1.073248 0.513264 0.124559 0.041 Uiso 1 1 calc R U . . .
H30B H 1.109321 0.619173 0.204475 0.041 Uiso 1 1 calc R U . . .
H30C H 0.946492 0.535414 0.163457 0.041 Uiso 1 1 calc R U . . .
C31 C 0.9311(6) 0.1609(5) 0.0383(4) 0.0336(16) Uani 1 1 d . . . . .
C32 C 0.5496(6) 0.2223(5) 0.5315(4) 0.0353(17) 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 0.0000 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'
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
_geom_angle_publ_flag
N8 Cu01 N4 157.8(2) . . ?
N8 Cu01 N5 83.31(17) . . ?
N4 Cu01 N5 106.95(16) . . ?
N8 Cu01 N1 104.50(17) . . ?
N4 Cu01 N1 83.19(18) . . ?
N5 Cu01 N1 132.9(2) . . ?
O2 S1 O3 115.7(3) . . ?
O2 S1 O1 115.6(3) . . ?
O3 S1 O1 114.7(3) . . ?
O2 S1 C31 102.3(3) . . ?
O3 S1 C31 102.7(3) . . ?
O1 S1 C31 103.1(3) . . ?
C1 N1 C13 122.3(5) . . ?
C1 N1 Cu01 125.7(4) . . ?
C13 N1 Cu01 111.4(3) . . ?
N1 C1 N3 118.1(5) . . ?
N1 C1 N2 124.5(5) . . ?
N3 C1 N2 117.4(4) . . ?
O6 S2 O4 113.7(3) . . ?
O6 S2 O5 116.2(3) . . ?
O4 S2 O5 114.6(3) . . ?
O6 S2 C32 104.2(3) . . ?
O4 S2 C32 103.5(3) . . ?
O5 S2 C32 102.3(3) . . ?
C1 N2 C2 121.6(4) . . ?
C1 N2 C3 122.1(5) . . ?
C2 N2 C3 116.1(4) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N3 C5 121.3(4) . . ?
C1 N3 C4 122.4(5) . . ?
C5 N3 C4 116.0(4) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 N4 C14 119.4(4) . . ?
C6 N4 Cu01 127.6(4) . . ?
C14 N4 Cu01 113.0(3) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 N5 C28 119.9(4) . . ?
C16 N5 Cu01 127.9(4) . . ?
C28 N5 Cu01 111.9(3) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 N6 C17 122.0(4) . . ?
C16 N6 C18 122.1(5) . . ?
C17 N6 C18 115.3(5) . . ?
N4 C6 C7 120.5(5) . . ?
N4 C6 C15 120.3(5) . . ?
C7 C6 C15 119.2(4) . . ?
C16 N7 C20 122.2(4) . . ?
C16 N7 C19 122.7(5) . . ?
C20 N7 C19 115.1(5) . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C21 N8 C29 120.0(5) . . ?
C21 N8 Cu01 127.4(4) . . ?
C29 N8 Cu01 112.6(3) . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C14 C9 C8 117.9(5) . . ?
C14 C9 C10 118.6(5) . . ?
C8 C9 C10 123.5(5) . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 122.8(6) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 N1 127.1(5) . . ?
C12 C13 C14 116.7(5) . . ?
N1 C13 C14 116.0(5) . . ?
N4 C14 C9 121.6(4) . . ?
N4 C14 C13 116.3(5) . . ?
C9 C14 C13 122.1(5) . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 N6 118.0(4) . . ?
N7 C16 N5 119.0(5) . . ?
N6 C16 N5 122.9(5) . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 C22 120.0(5) . . ?
N8 C21 C30 120.4(5) . . ?
C22 C21 C30 119.6(5) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C29 119.9(5) . . ?
C25 C24 C23 124.5(5) . . ?
C29 C24 C23 115.6(5) . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 121.4(5) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 N5 127.7(5) . . ?
C27 C28 C29 117.9(5) . . ?
N5 C28 C29 114.2(4) . . ?
N8 C29 C24 122.5(4) . . ?
N8 C29 C28 117.3(5) . . ?
C24 C29 C28 120.1(5) . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F3 C31 F2 107.8(5) . . ?
F3 C31 F1 107.1(5) . . ?
F2 C31 F1 106.2(5) . . ?
F3 C31 S1 112.7(4) . . ?
F2 C31 S1 112.4(4) . . ?
F1 C31 S1 110.3(4) . . ?
F6 C32 F4 107.5(5) . . ?
F6 C32 F5 107.0(5) . . ?
F4 C32 F5 106.4(6) . . ?
F6 C32 S2 111.1(5) . . ?
F4 C32 S2 112.5(4) . . ?
F5 C32 S2 112.0(4) . . ?
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
Cu01 N8 1.965(5) . ?
Cu01 N4 1.978(4) . ?
Cu01 N5 2.002(4) . ?
Cu01 N1 2.014(5) . ?
S1 O2 1.437(4) . ?
S1 O3 1.441(5) . ?
S1 O1 1.442(4) . ?
S1 C31 1.814(7) . ?
F1 C31 1.348(8) . ?
N1 C1 1.344(6) . ?
N1 C13 1.390(7) . ?
C1 N3 1.349(7) . ?
C1 N2 1.364(6) . ?
S2 O6 1.428(5) . ?
S2 O4 1.439(5) . ?
S2 O5 1.445(4) . ?
S2 C32 1.821(6) . ?
F2 C31 1.335(7) . ?
N2 C2 1.465(7) . ?
N2 C3 1.471(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
F3 C31 1.325(7) . ?
N3 C5 1.454(7) . ?
N3 C4 1.472(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
F4 C32 1.330(7) . ?
N4 C6 1.345(6) . ?
N4 C14 1.377(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
F5 C32 1.340(8) . ?
N5 C16 1.361(6) . ?
N5 C28 1.400(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
F6 C32 1.324(7) . ?
N6 C16 1.349(7) . ?
N6 C17 1.458(8) . ?
N6 C18 1.477(7) . ?
C6 C7 1.415(7) . ?
C6 C15 1.512(8) . ?
N7 C16 1.335(7) . ?
N7 C20 1.448(8) . ?
N7 C19 1.468(6) . ?
C7 C8 1.341(8) . ?
C7 H7 0.9500 . ?
N8 C21 1.339(7) . ?
N8 C29 1.369(7) . ?
C8 C9 1.414(7) . ?
C8 H8 0.9500 . ?
C9 C14 1.397(7) . ?
C9 C10 1.427(8) . ?
C10 C11 1.343(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.430(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.423(8) . ?
C21 C30 1.489(8) . ?
C22 C23 1.336(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.438(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(8) . ?
C24 C29 1.417(7) . ?
C25 C26 1.369(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.424(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.432(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 O5 0.95 2.57 3.448(7) 153.0 2_666 yes
C15 H15C N5 0.98 2.60 3.406(7) 139.5 . yes
C18 H18A O1 0.98 2.45 3.313(7) 146.3 2_655 yes
C19 H19C O1 0.98 2.58 3.532(8) 164.7 2_655 yes
C27 H27 N6 0.95 2.47 2.943(6) 110.5 . yes
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
C13 N1 C1 N3 143.8(6) . . . . ?
Cu01 N1 C1 N3 -45.8(7) . . . . ?
C13 N1 C1 N2 -38.6(9) . . . . ?
Cu01 N1 C1 N2 131.8(5) . . . . ?
N1 C1 N2 C2 -24.9(9) . . . . ?
N3 C1 N2 C2 152.7(5) . . . . ?
N1 C1 N2 C3 150.2(6) . . . . ?
N3 C1 N2 C3 -32.1(8) . . . . ?
N1 C1 N3 C5 -32.8(9) . . . . ?
N2 C1 N3 C5 149.4(6) . . . . ?
N1 C1 N3 C4 140.9(6) . . . . ?
N2 C1 N3 C4 -36.9(9) . . . . ?
C14 N4 C6 C7 -1.0(8) . . . . ?
Cu01 N4 C6 C7 177.9(4) . . . . ?
C14 N4 C6 C15 178.6(5) . . . . ?
Cu01 N4 C6 C15 -2.5(8) . . . . ?
N4 C6 C7 C8 -0.9(8) . . . . ?
C15 C6 C7 C8 179.5(5) . . . . ?
C6 C7 C8 C9 1.6(9) . . . . ?
C7 C8 C9 C14 -0.5(8) . . . . ?
C7 C8 C9 C10 -178.0(5) . . . . ?
C14 C9 C10 C11 -2.3(8) . . . . ?
C8 C9 C10 C11 175.2(5) . . . . ?
C9 C10 C11 C12 3.0(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C11 C12 C13 N1 -178.7(5) . . . . ?
C11 C12 C13 C14 -4.1(8) . . . . ?
C1 N1 C13 C12 -17.7(9) . . . . ?
Cu01 N1 C13 C12 170.7(5) . . . . ?
C1 N1 C13 C14 167.7(5) . . . . ?
Cu01 N1 C13 C14 -3.9(6) . . . . ?
C6 N4 C14 C9 2.1(8) . . . . ?
Cu01 N4 C14 C9 -176.9(4) . . . . ?
C6 N4 C14 C13 -179.9(5) . . . . ?
Cu01 N4 C14 C13 1.0(6) . . . . ?
C8 C9 C14 N4 -1.4(8) . . . . ?
C10 C9 C14 N4 176.2(5) . . . . ?
C8 C9 C14 C13 -179.3(5) . . . . ?
C10 C9 C14 C13 -1.6(8) . . . . ?
C12 C13 C14 N4 -173.2(5) . . . . ?
N1 C13 C14 N4 2.0(7) . . . . ?
C12 C13 C14 C9 4.8(8) . . . . ?
N1 C13 C14 C9 179.9(5) . . . . ?
C20 N7 C16 N6 152.5(5) . . . . ?
C19 N7 C16 N6 -24.8(8) . . . . ?
C20 N7 C16 N5 -29.7(8) . . . . ?
C19 N7 C16 N5 153.0(5) . . . . ?
C17 N6 C16 N7 148.3(5) . . . . ?
C18 N6 C16 N7 -40.4(7) . . . . ?
C17 N6 C16 N5 -29.5(8) . . . . ?
C18 N6 C16 N5 141.8(5) . . . . ?
C28 N5 C16 N7 145.5(5) . . . . ?
Cu01 N5 C16 N7 -40.4(7) . . . . ?
C28 N5 C16 N6 -36.7(8) . . . . ?
Cu01 N5 C16 N6 137.3(5) . . . . ?
C29 N8 C21 C22 -4.6(8) . . . . ?
Cu01 N8 C21 C22 175.3(4) . . . . ?
C29 N8 C21 C30 174.4(5) . . . . ?
Cu01 N8 C21 C30 -5.7(8) . . . . ?
N8 C21 C22 C23 -0.9(9) . . . . ?
C30 C21 C22 C23 -179.9(6) . . . . ?
C21 C22 C23 C24 6.1(9) . . . . ?
C22 C23 C24 C25 176.9(6) . . . . ?
C22 C23 C24 C29 -5.6(9) . . . . ?
C29 C24 C25 C26 0.5(9) . . . . ?
C23 C24 C25 C26 177.9(6) . . . . ?
C24 C25 C26 C27 -0.9(9) . . . . ?
C25 C26 C27 C28 3.6(9) . . . . ?
C26 C27 C28 N5 179.8(5) . . . . ?
C26 C27 C28 C29 -5.6(9) . . . . ?
C16 N5 C28 C27 -15.7(9) . . . . ?
Cu01 N5 C28 C27 169.4(5) . . . . ?
C16 N5 C28 C29 169.5(5) . . . . ?
Cu01 N5 C28 C29 -5.4(6) . . . . ?
C21 N8 C29 C24 5.0(8) . . . . ?
Cu01 N8 C29 C24 -174.9(4) . . . . ?
C21 N8 C29 C28 -174.7(5) . . . . ?
Cu01 N8 C29 C28 5.4(6) . . . . ?
C25 C24 C29 N8 177.7(6) . . . . ?
C23 C24 C29 N8 0.1(8) . . . . ?
C25 C24 C29 C28 -2.6(9) . . . . ?
C23 C24 C29 C28 179.8(5) . . . . ?
C27 C28 C29 N8 -175.2(5) . . . . ?
N5 C28 C29 N8 0.1(8) . . . . ?
C27 C28 C29 C24 5.1(8) . . . . ?
N5 C28 C29 C24 -179.6(5) . . . . ?
O2 S1 C31 F3 58.8(5) . . . . ?
O3 S1 C31 F3 -61.4(5) . . . . ?
O1 S1 C31 F3 179.2(5) . . . . ?
O2 S1 C31 F2 -179.2(5) . . . . ?
O3 S1 C31 F2 60.6(5) . . . . ?
O1 S1 C31 F2 -58.8(5) . . . . ?
O2 S1 C31 F1 -60.8(4) . . . . ?
O3 S1 C31 F1 179.0(3) . . . . ?
O1 S1 C31 F1 59.5(4) . . . . ?
O6 S2 C32 F6 -177.6(4) . . . . ?
O4 S2 C32 F6 63.2(5) . . . . ?
O5 S2 C32 F6 -56.2(5) . . . . ?
O6 S2 C32 F4 61.7(5) . . . . ?
O4 S2 C32 F4 -57.4(6) . . . . ?
O5 S2 C32 F4 -176.8(5) . . . . ?
O6 S2 C32 F5 -58.1(5) . . . . ?
O4 S2 C32 F5 -177.2(5) . . . . ?
O5 S2 C32 F5 63.4(5) . . . . ?
