#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303702.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_4303702
loop_
_publ_author_name
'Arnau Arbuse'
'Marc Font'
'Ma Angeles Martínez'
'Xavier Fontrodona'
'Ma José Prieto'
'Virtudes Moreno'
'Xavier Sala'
'Antoni Llobet'
_publ_contact_author_address
;Institute of Chemical Research of Catalonia (ICIQ)
Av. Països Catalans 16, E-43007 Tarragona, Spain
Departament de Química
Universitat Autònoma de Barcelona
Ceranyola del Vallès
E-0194, Barcelona, Spain.
;
_publ_contact_author_email       allobet@iciq.es
_publ_contact_author_fax         34977920231
_publ_contact_author_name        'Dr Antoni Llobet'
_publ_contact_author_phone       34977920202
_publ_section_title
;
DNA-Cleavage Induced by New Macrocyclic Schiff base Dinuclear Cu(I)
Complexes Containing Pyridyl Pendant Arms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11098
_journal_page_last               11107
_journal_paper_doi               10.1021/ic901488j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H40 Cu2 N8, 2(C F3 O3 S), C2 H3 N '
_chemical_formula_sum            'C40 H43 Cu2 F6 N9 O6 S2'
_chemical_formula_weight         1051.03
_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_creation_method           SHELXL-97
_cell_angle_alpha                110.323(2)
_cell_angle_beta                 94.852(2)
_cell_angle_gamma                98.578(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7658(11)
_cell_length_b                   13.4453(14)
_cell_length_c                   16.5660(17)
_cell_measurement_temperature    100(2)
_cell_volume                     2199.3(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35011
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0568
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                6597
_reflns_number_total             10688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901488j_si_002_2.cif
_cod_data_source_block           pr1141g
_cod_database_code               4303702
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 0.61031(4) 0.31312(3) 0.21847(3) 0.01633(12) Uani 1 1 d . . .
N1 N 0.7489(3) 0.3454(2) 0.31779(19) 0.0177(7) Uani 1 1 d . . .
C1 C 0.8659(3) 0.3239(3) 0.3119(2) 0.0198(8) Uani 1 1 d . . .
H1A H 0.8909 0.3005 0.2571 0.024 Uiso 1 1 calc R . .
Cu2 Cu 0.88763(4) 0.11770(3) -0.15568(3) 0.01879(12) Uani 1 1 d . . .
N2 N 0.4966(3) 0.3538(2) 0.32616(18) 0.0170(7) Uani 1 1 d . . .
C2 C 0.9509(4) 0.3344(3) 0.3820(3) 0.0256(9) Uani 1 1 d . . .
H2A H 1.0315 0.3192 0.3745 0.031 Uiso 1 1 calc R . .
N3 N 0.5276(3) 0.4133(2) 0.17820(19) 0.0169(7) Uani 1 1 d . . .
C3 C 0.9153(4) 0.3680(3) 0.4640(3) 0.0286(9) Uani 1 1 d . . .
H3A H 0.9709 0.3753 0.5127 0.034 Uiso 1 1 calc R . .
N4 N 0.7346(3) 0.1271(2) -0.23009(18) 0.0199(7) Uani 1 1 d . . .
C4 C 0.7933(4) 0.3908(3) 0.4715(3) 0.0279(9) Uani 1 1 d . . .
H4A H 0.7657 0.4123 0.5256 0.034 Uiso 1 1 calc R . .
N5 N 0.9645(3) 0.0555(2) -0.27865(19) 0.0211(7) Uani 1 1 d . . .
C5 C 0.7143(3) 0.3808(3) 0.3979(2) 0.0188(8) Uani 1 1 d . . .
N6 N 1.0323(3) 0.2448(2) -0.1333(2) 0.0224(7) Uani 1 1 d . . .
C6 C 0.5857(3) 0.4132(3) 0.4056(2) 0.0211(8) Uani 1 1 d . . .
H6A H 0.5523 0.3993 0.4540 0.025 Uiso 1 1 calc R . .
H6B H 0.5952 0.4901 0.4175 0.025 Uiso 1 1 calc R . .
N7 N 0.9226(3) -0.0148(2) -0.13816(19) 0.0181(7) Uani 1 1 d . . .
C7 C 0.4134(3) 0.4194(3) 0.3025(2) 0.0205(8) Uani 1 1 d . . .
H7A H 0.3898 0.4684 0.3548 0.025 Uiso 1 1 calc R . .
H7B H 0.3364 0.3726 0.2663 0.025 Uiso 1 1 calc R . .
N8 N 0.5099(3) 0.1604(2) 0.18374(18) 0.0167(7) Uani 1 1 d . . .
C8 C 0.4787(3) 0.4838(3) 0.2538(2) 0.0188(8) Uani 1 1 d . . .
H8A H 0.4189 0.5208 0.2340 0.023 Uiso 1 1 calc R . .
H8B H 0.5484 0.5381 0.2928 0.023 Uiso 1 1 calc R . .
C9 C 0.4906(3) 0.4167(3) 0.1040(2) 0.0180(8) Uani 1 1 d . . .
H9A H 0.4308 0.4592 0.1013 0.022 Uiso 1 1 calc R . .
C10 C 0.5353(3) 0.3588(3) 0.0232(2) 0.0153(7) Uani 1 1 d . . .
C11 C 0.4608(3) 0.3400(3) -0.0563(2) 0.0196(8) Uani 1 1 d . . .
H11A H 0.3855 0.3661 -0.0565 0.024 Uiso 1 1 calc R . .
C12 C 0.4979(3) 0.2835(3) -0.1341(2) 0.0197(8) Uani 1 1 d . . .
H12A H 0.4471 0.2709 -0.1862 0.024 Uiso 1 1 calc R . .
C13 C 0.6128(3) 0.2446(3) -0.1352(2) 0.0160(8) Uani 1 1 d . . .
C14 C 0.4315(3) 0.2476(3) 0.3218(2) 0.0202(8) Uani 1 1 d . . .
H14A H 0.3551 0.2552 0.3486 0.024 Uiso 1 1 calc R . .
H14B H 0.4865 0.2185 0.3536 0.024 Uiso 1 1 calc R . .
C15 C 0.6501(3) 0.3221(3) 0.0213(2) 0.0162(8) Uani 1 1 d . . .
H15A H 0.7016 0.3353 0.0733 0.019 Uiso 1 1 calc R . .
C16 C 0.6881(3) 0.2664(3) -0.0567(2) 0.0170(8) Uani 1 1 d . . .
H16A H 0.7653 0.2432 -0.0566 0.020 Uiso 1 1 calc R . .
C17 C 0.6426(4) 0.1786(3) -0.2194(2) 0.0242(9) Uani 1 1 d . . .
H17A H 0.5908 0.1736 -0.2690 0.029 Uiso 1 1 calc R . .
C18 C 0.7403(4) 0.0584(3) -0.3214(2) 0.0251(9) Uani 1 1 d . . .
H18A H 0.6850 0.0775 -0.3607 0.030 Uiso 1 1 calc R . .
H18B H 0.7105 -0.0168 -0.3302 0.030 Uiso 1 1 calc R . .
C19 C 0.8761(4) 0.0736(3) -0.3419(2) 0.0249(9) Uani 1 1 d . . .
H19A H 0.8793 0.0233 -0.3998 0.030 Uiso 1 1 calc R . .
H19B H 0.9015 0.1463 -0.3411 0.030 Uiso 1 1 calc R . .
C20 C 1.0922(4) 0.1192(3) -0.2653(2) 0.0274(9) Uani 1 1 d . . .
H20A H 1.1127 0.1223 -0.3204 0.033 Uiso 1 1 calc R . .
H20B H 1.1533 0.0844 -0.2441 0.033 Uiso 1 1 calc R . .
C21 C 1.1016(3) 0.2334(3) -0.2002(2) 0.0207(8) Uani 1 1 d . . .
C22 C 1.1805(3) 0.3198(3) -0.2078(2) 0.0222(9) Uani 1 1 d . . .
H22A H 1.2252 0.3101 -0.2548 0.027 Uiso 1 1 calc R . .
C23 C 1.1915(4) 0.4212(3) -0.1439(3) 0.0256(9) Uani 1 1 d . . .
H23A H 1.2414 0.4810 -0.1488 0.031 Uiso 1 1 calc R . .
C24 C 1.1279(3) 0.4333(3) -0.0725(2) 0.0223(9) Uani 1 1 d . . .
H24A H 1.1379 0.4998 -0.0272 0.027 Uiso 1 1 calc R . .
C25 C 1.0495(3) 0.3432(3) -0.0716(2) 0.0191(8) Uani 1 1 d . . .
H25A H 1.0052 0.3514 -0.0246 0.023 Uiso 1 1 calc R . .
C26 C 0.9642(4) -0.0582(3) -0.2895(2) 0.0243(9) Uani 1 1 d . . .
H26A H 1.0226 -0.0867 -0.3292 0.029 Uiso 1 1 calc R . .
H26B H 0.8799 -0.1010 -0.3142 0.029 Uiso 1 1 calc R . .
C27 C 1.0037(4) -0.0659(3) -0.2023(2) 0.0224(9) Uani 1 1 d . . .
H27A H 0.9969 -0.1413 -0.2092 0.027 Uiso 1 1 calc R . .
H27B H 1.0917 -0.0303 -0.1810 0.027 Uiso 1 1 calc R . .
C29 C 0.8040(3) -0.0278(3) -0.0229(2) 0.0167(8) Uani 1 1 d . . .
C30 C 0.7208(3) -0.1048(3) -0.0044(2) 0.0198(8) Uani 1 1 d . . .
H30A H 0.7250 -0.1776 -0.0290 0.024 Uiso 1 1 calc R . .
C31 C 0.6326(3) -0.0728(3) 0.0504(2) 0.0198(8) Uani 1 1 d . . .
H31A H 0.5752 -0.1245 0.0605 0.024 Uiso 1 1 calc R . .
C32 C 0.6288(3) 0.0364(3) 0.0906(2) 0.0175(8) Uani 1 1 d . . .
C33 C 0.7196(3) 0.1137(3) 0.0775(2) 0.0163(8) Uani 1 1 d . . .
H33A H 0.7222 0.1869 0.1074 0.020 Uiso 1 1 calc R . .
C34 C 0.8047(3) 0.0814(3) 0.0206(2) 0.0178(8) Uani 1 1 d . . .
H34A H 0.8632 0.1330 0.0111 0.021 Uiso 1 1 calc R . .
C35 C 0.5264(3) 0.0642(3) 0.1421(2) 0.0202(8) Uani 1 1 d . . .
H35A H 0.4683 0.0073 0.1449 0.024 Uiso 1 1 calc R . .
C36 C 0.3971(3) 0.1708(3) 0.2280(2) 0.0215(8) Uani 1 1 d . . .
H36A H 0.3571 0.1003 0.2263 0.026 Uiso 1 1 calc R . .
H36B H 0.3364 0.1970 0.1976 0.026 Uiso 1 1 calc R . .
C38 C 0.8853(3) -0.0664(3) -0.0897(2) 0.0172(8) Uani 1 1 d . . .
H38A H 0.9112 -0.1316 -0.0971 0.021 Uiso 1 1 calc R . .
S1 S 0.37499(9) 0.22880(8) 0.56066(6) 0.0223(2) Uani 1 1 d . . .
O1 O 0.3628(3) 0.1280(2) 0.48867(18) 0.0375(8) Uani 1 1 d . . .
F1 F 0.2076(3) 0.2835(2) 0.46749(16) 0.0539(8) Uani 1 1 d . . .
O2 O 0.4647(3) 0.3165(2) 0.55669(17) 0.0311(7) Uani 1 1 d . . .
F2 F 0.1251(2) 0.1952(2) 0.54188(18) 0.0542(8) Uani 1 1 d . . .
F3 F 0.2148(2) 0.3620(2) 0.60561(16) 0.0398(6) Uani 1 1 d . . .
O3 O 0.3774(3) 0.2209(2) 0.64485(17) 0.0338(7) Uani 1 1 d . . .
C37 C 0.2232(4) 0.2685(3) 0.5432(3) 0.0303(10) Uani 1 1 d . . .
S2 S 0.90908(9) 0.61523(8) 0.83238(6) 0.0236(2) Uani 1 1 d . . .
F4 F 0.8901(2) 0.40621(19) 0.79618(17) 0.0433(7) Uani 1 1 d . . .
O4 O 1.0362(2) 0.6411(2) 0.88012(17) 0.0288(7) Uani 1 1 d . . .
O5 O 0.8069(2) 0.6056(2) 0.88115(17) 0.0350(7) Uani 1 1 d . . .
F6 F 0.7936(2) 0.44550(18) 0.69627(15) 0.0358(6) Uani 1 1 d . . .
O6 O 0.8908(2) 0.67437(19) 0.77572(17) 0.0252(6) Uani 1 1 d . . .
F7 F 0.9967(2) 0.46611(18) 0.71308(16) 0.0393(6) Uani 1 1 d . . .
C39 C 0.8974(4) 0.4765(3) 0.7563(3) 0.0280(9) Uani 1 1 d . . .
C41 C 0.3319(5) 0.9065(4) 0.5451(3) 0.0536(14) Uani 1 1 d . . .
H41A H 0.4101 0.8824 0.5321 0.080 Uiso 1 1 calc R . .
H41B H 0.3250 0.9650 0.5255 0.080 Uiso 1 1 calc R . .
H41C H 0.2617 0.8479 0.5159 0.080 Uiso 1 1 calc R . .
C40 C 0.3305(5) 0.9426(5) 0.6375(4) 0.0573(16) Uani 1 1 d . . .
N10 N 0.3271(7) 0.9679(6) 0.7082(4) 0.129(3) 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
N3 Cu1 N1 129.81(12) . . ?
N3 Cu1 N8 116.30(12) . . ?
N1 Cu1 N8 110.72(11) . . ?
N3 Cu1 N2 85.90(11) . . ?
N1 Cu1 N2 81.32(11) . . ?
N8 Cu1 N2 85.25(11) . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Cu1 126.5(2) . . ?
C5 N1 Cu1 115.5(2) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
N7 Cu2 N4 125.76(12) . . ?
N7 Cu2 N6 120.05(12) . . ?
N4 Cu2 N6 111.21(12) . . ?
N7 Cu2 N5 85.46(11) . . ?
N4 Cu2 N5 85.41(11) . . ?
N6 Cu2 N5 81.70(12) . . ?
C6 N2 C7 113.6(3) . . ?
C6 N2 C14 113.9(3) . . ?
C7 N2 C14 114.8(3) . . ?
C6 N2 Cu1 106.7(2) . . ?
C7 N2 Cu1 103.1(2) . . ?
C14 N2 Cu1 103.2(2) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C9 N3 C8 116.9(3) . . ?
C9 N3 Cu1 135.0(2) . . ?
C8 N3 Cu1 106.7(2) . . ?
C2 C3 C4 118.0(4) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C17 N4 C18 115.4(3) . . ?
C17 N4 Cu2 137.3(3) . . ?
C18 N4 Cu2 107.2(2) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C20 N5 C19 112.8(3) . . ?
C20 N5 C26 113.1(3) . . ?
C19 N5 C26 116.2(3) . . ?
C20 N5 Cu2 106.8(2) . . ?
C19 N5 Cu2 103.9(2) . . ?
C26 N5 Cu2 102.6(2) . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 117.8(3) . . ?
C4 C5 C6 120.1(3) . . ?
C25 N6 C21 116.9(3) . . ?
C25 N6 Cu2 127.4(3) . . ?
C21 N6 Cu2 114.1(2) . . ?
N2 C6 C5 111.3(3) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C38 N7 C27 116.2(3) . . ?
C38 N7 Cu2 135.0(3) . . ?
C27 N7 Cu2 108.6(2) . . ?
N2 C7 C8 111.2(3) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C35 N8 C36 117.1(3) . . ?
C35 N8 Cu1 136.8(3) . . ?
C36 N8 Cu1 105.8(2) . . ?
N3 C8 C7 111.3(3) . . ?
N3 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 C10 124.7(3) . . ?
N3 C9 H9A 117.6 . . ?
C10 C9 H9A 117.6 . . ?
C15 C10 C11 118.3(3) . . ?
C15 C10 C9 122.9(3) . . ?
C11 C10 C9 118.8(3) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C16 C13 C12 118.7(3) . . ?
C16 C13 C17 123.5(3) . . ?
C12 C13 C17 117.8(3) . . ?
N2 C14 C36 110.3(3) . . ?
N2 C14 H14A 109.6 . . ?
C36 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
C36 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C10 121.0(3) . . ?
C16 C15 H15A 119.5 . . ?
C10 C15 H15A 119.5 . . ?
C15 C16 C13 120.8(3) . . ?
C15 C16 H16A 119.6 . . ?
C13 C16 H16A 119.6 . . ?
N4 C17 C13 125.0(3) . . ?
N4 C17 H17A 117.5 . . ?
C13 C17 H17A 117.5 . . ?
N4 C18 C19 110.7(3) . . ?
N4 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N5 C19 C18 111.1(3) . . ?
N5 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
N5 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N5 C20 C21 111.1(3) . . ?
N5 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N5 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N6 C21 C22 122.5(3) . . ?
N6 C21 C20 116.7(3) . . ?
C22 C21 C20 120.8(3) . . ?
C21 C22 C23 118.5(4) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 117.3(4) . . ?
C25 C24 H24A 121.3 . . ?
C23 C24 H24A 121.3 . . ?
N6 C25 C24 124.7(3) . . ?
N6 C25 H25A 117.6 . . ?
C24 C25 H25A 117.6 . . ?
N5 C26 C27 109.9(3) . . ?
N5 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
N5 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N7 C27 C26 110.8(3) . . ?
N7 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C34 C29 C30 119.3(3) . . ?
C34 C29 C38 122.6(3) . . ?
C30 C29 C38 118.1(3) . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C31 C32 C33 119.0(3) . . ?
C31 C32 C35 117.7(3) . . ?
C33 C32 C35 123.2(3) . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C29 120.6(3) . . ?
C33 C34 H34A 119.7 . . ?
C29 C34 H34A 119.7 . . ?
N8 C35 C32 125.6(3) . . ?
N8 C35 H35A 117.2 . . ?
C32 C35 H35A 117.2 . . ?
N8 C36 C14 111.3(3) . . ?
N8 C36 H36A 109.4 . . ?
C14 C36 H36A 109.4 . . ?
N8 C36 H36B 109.4 . . ?
C14 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
N7 C38 C29 123.4(3) . . ?
N7 C38 H38A 118.3 . . ?
C29 C38 H38A 118.3 . . ?
O2 S1 O3 115.02(17) . . ?
O2 S1 O1 115.08(17) . . ?
O3 S1 O1 115.51(17) . . ?
O2 S1 C37 102.66(18) . . ?
O3 S1 C37 103.43(18) . . ?
O1 S1 C37 102.45(19) . . ?
F2 C37 F1 107.3(3) . . ?
F2 C37 F3 107.1(3) . . ?
F1 C37 F3 106.6(3) . . ?
F2 C37 S1 112.5(3) . . ?
F1 C37 S1 111.2(3) . . ?
F3 C37 S1 111.8(3) . . ?
O5 S2 O6 114.42(16) . . ?
O5 S2 O4 115.94(16) . . ?
O6 S2 O4 114.56(16) . . ?
O5 S2 C39 102.93(18) . . ?
O6 S2 C39 103.26(17) . . ?
O4 S2 C39 103.30(16) . . ?
F4 C39 F7 107.9(3) . . ?
F4 C39 F6 106.8(3) . . ?
F7 C39 F6 106.6(3) . . ?
F4 C39 S2 112.1(3) . . ?
F7 C39 S2 111.7(3) . . ?
F6 C39 S2 111.4(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N10 C40 C41 178.1(8) . . ?
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 N3 1.983(3) . ?
Cu1 N1 2.004(3) . ?
Cu1 N8 2.032(3) . ?
Cu1 N2 2.207(3) . ?
N1 C1 1.338(4) . ?
N1 C5 1.350(4) . ?
C1 C2 1.368(5) . ?
C1 H1A 0.9300 . ?
Cu2 N7 1.985(3) . ?
Cu2 N4 2.018(3) . ?
Cu2 N6 2.038(3) . ?
Cu2 N5 2.200(3) . ?
N2 C6 1.455(4) . ?
N2 C7 1.466(4) . ?
N2 C14 1.468(4) . ?
C2 C3 1.382(5) . ?
C2 H2A 0.9300 . ?
N3 C9 1.279(4) . ?
N3 C8 1.477(4) . ?
C3 C4 1.398(5) . ?
C3 H3A 0.9300 . ?
N4 C17 1.281(4) . ?
N4 C18 1.486(4) . ?
C4 C5 1.381(5) . ?
C4 H4A 0.9300 . ?
N5 C20 1.462(5) . ?
N5 C19 1.463(4) . ?
N5 C26 1.476(4) . ?
C5 C6 1.514(5) . ?
N6 C25 1.337(4) . ?
N6 C21 1.365(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N7 C38 1.283(4) . ?
N7 C27 1.481(4) . ?
C7 C8 1.514(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N8 C35 1.285(4) . ?
N8 C36 1.471(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.458(5) . ?
C9 H9A 0.9300 . ?
C10 C15 1.396(5) . ?
C10 C11 1.405(5) . ?
C11 C12 1.376(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.412(5) . ?
C12 H12A 0.9300 . ?
C13 C16 1.385(5) . ?
C13 C17 1.462(5) . ?
C14 C36 1.513(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.381(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.529(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.522(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.384(5) . ?
C22 C23 1.386(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.389(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.375(5) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.514(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 C34 1.390(5) . ?
C29 C30 1.400(5) . ?
C29 C38 1.470(5) . ?
C30 C31 1.382(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.394(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.404(5) . ?
C32 C35 1.464(5) . ?
C33 C34 1.379(5) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 H38A 0.9300 . ?
S1 O2 1.433(3) . ?
S1 O3 1.433(3) . ?
S1 O1 1.440(3) . ?
S1 C37 1.824(4) . ?
F1 C37 1.338(4) . ?
F2 C37 1.327(5) . ?
F3 C37 1.343(4) . ?
S2 O5 1.436(3) . ?
S2 O6 1.444(3) . ?
S2 O4 1.450(3) . ?
S2 C39 1.831(4) . ?
F4 C39 1.325(4) . ?
F6 C39 1.341(4) . ?
F7 C39 1.334(4) . ?
C41 C40 1.439(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 N10 1.106(6) . ?
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
N3 Cu1 N1 C1 -114.7(3) . . . . ?
N8 Cu1 N1 C1 86.6(3) . . . . ?
N2 Cu1 N1 C1 168.1(3) . . . . ?
N3 Cu1 N1 C5 73.3(3) . . . . ?
N8 Cu1 N1 C5 -85.4(3) . . . . ?
N2 Cu1 N1 C5 -3.9(2) . . . . ?
C5 N1 C1 C2 0.9(5) . . . . ?
Cu1 N1 C1 C2 -170.9(3) . . . . ?
N3 Cu1 N2 C6 -113.0(2) . . . . ?
N1 Cu1 N2 C6 18.3(2) . . . . ?
N8 Cu1 N2 C6 130.1(2) . . . . ?
N3 Cu1 N2 C7 6.9(2) . . . . ?
N1 Cu1 N2 C7 138.2(2) . . . . ?
N8 Cu1 N2 C7 -110.0(2) . . . . ?
N3 Cu1 N2 C14 126.7(2) . . . . ?
N1 Cu1 N2 C14 -102.0(2) . . . . ?
N8 Cu1 N2 C14 9.8(2) . . . . ?
N1 C1 C2 C3 0.7(6) . . . . ?
N1 Cu1 N3 C9 139.1(3) . . . . ?
N8 Cu1 N3 C9 -63.1(4) . . . . ?
N2 Cu1 N3 C9 -145.8(4) . . . . ?
N1 Cu1 N3 C8 -55.4(3) . . . . ?
N8 Cu1 N3 C8 102.4(2) . . . . ?
N2 Cu1 N3 C8 19.8(2) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
N7 Cu2 N4 C17 120.3(4) . . . . ?
N6 Cu2 N4 C17 -79.4(4) . . . . ?
N5 Cu2 N4 C17 -158.6(4) . . . . ?
N7 Cu2 N4 C18 -63.8(3) . . . . ?
N6 Cu2 N4 C18 96.5(2) . . . . ?
N5 Cu2 N4 C18 17.2(2) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
N7 Cu2 N5 C20 -104.3(2) . . . . ?
N4 Cu2 N5 C20 129.2(2) . . . . ?
N6 Cu2 N5 C20 17.0(2) . . . . ?
N7 Cu2 N5 C19 136.3(2) . . . . ?
N4 Cu2 N5 C19 9.9(2) . . . . ?
N6 Cu2 N5 C19 -102.4(2) . . . . ?
N7 Cu2 N5 C26 14.9(2) . . . . ?
N4 Cu2 N5 C26 -111.6(2) . . . . ?
N6 Cu2 N5 C26 136.2(2) . . . . ?
C1 N1 C5 C4 -2.7(5) . . . . ?
Cu1 N1 C5 C4 170.0(3) . . . . ?
C1 N1 C5 C6 175.5(3) . . . . ?
Cu1 N1 C5 C6 -11.8(4) . . . . ?
C3 C4 C5 N1 2.8(6) . . . . ?
C3 C4 C5 C6 -175.3(3) . . . . ?
N7 Cu2 N6 C25 -114.2(3) . . . . ?
N4 Cu2 N6 C25 84.2(3) . . . . ?
N5 Cu2 N6 C25 166.0(3) . . . . ?
N7 Cu2 N6 C21 80.9(3) . . . . ?
N4 Cu2 N6 C21 -80.7(3) . . . . ?
N5 Cu2 N6 C21 1.0(2) . . . . ?
C7 N2 C6 C5 -141.1(3) . . . . ?
C14 N2 C6 C5 85.0(4) . . . . ?
Cu1 N2 C6 C5 -28.1(3) . . . . ?
N1 C5 C6 N2 28.4(5) . . . . ?
C4 C5 C6 N2 -153.4(3) . . . . ?
N4 Cu2 N7 C38 -81.1(4) . . . . ?
N6 Cu2 N7 C38 120.1(3) . . . . ?
N5 Cu2 N7 C38 -162.2(4) . . . . ?
N4 Cu2 N7 C27 93.7(2) . . . . ?
N6 Cu2 N7 C27 -65.0(3) . . . . ?
N5 Cu2 N7 C27 12.7(2) . . . . ?
C6 N2 C7 C8 83.0(4) . . . . ?
C14 N2 C7 C8 -143.6(3) . . . . ?
Cu1 N2 C7 C8 -32.1(3) . . . . ?
N3 Cu1 N8 C35 122.6(3) . . . . ?
N1 Cu1 N8 C35 -75.5(4) . . . . ?
N2 Cu1 N8 C35 -154.3(4) . . . . ?
N3 Cu1 N8 C36 -64.8(2) . . . . ?
N1 Cu1 N8 C36 97.1(2) . . . . ?
N2 Cu1 N8 C36 18.2(2) . . . . ?
C9 N3 C8 C7 124.4(3) . . . . ?
Cu1 N3 C8 C7 -44.2(3) . . . . ?
N2 C7 C8 N3 53.5(4) . . . . ?
C8 N3 C9 C10 175.6(3) . . . . ?
Cu1 N3 C9 C10 -20.0(6) . . . . ?
N3 C9 C10 C15 -21.3(5) . . . . ?
N3 C9 C10 C11 159.4(3) . . . . ?
C15 C10 C11 C12 2.2(5) . . . . ?
C9 C10 C11 C12 -178.5(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C11 C12 C13 C16 -1.3(5) . . . . ?
C11 C12 C13 C17 175.7(3) . . . . ?
C6 N2 C14 C36 -151.1(3) . . . . ?
C7 N2 C14 C36 75.6(4) . . . . ?
Cu1 N2 C14 C36 -35.8(3) . . . . ?
C11 C10 C15 C16 -1.6(5) . . . . ?
C9 C10 C15 C16 179.2(3) . . . . ?
C10 C15 C16 C13 -0.6(5) . . . . ?
C12 C13 C16 C15 2.0(5) . . . . ?
C17 C13 C16 C15 -174.9(3) . . . . ?
C18 N4 C17 C13 175.4(3) . . . . ?
Cu2 N4 C17 C13 -9.0(6) . . . . ?
C16 C13 C17 N4 5.7(6) . . . . ?
C12 C13 C17 N4 -171.2(3) . . . . ?
C17 N4 C18 C19 135.1(3) . . . . ?
Cu2 N4 C18 C19 -41.8(3) . . . . ?
C20 N5 C19 C18 -150.1(3) . . . . ?
C26 N5 C19 C18 77.0(4) . . . . ?
Cu2 N5 C19 C18 -34.9(3) . . . . ?
N4 C18 C19 N5 53.7(4) . . . . ?
C19 N5 C20 C21 83.0(4) . . . . ?
C26 N5 C20 C21 -142.6(3) . . . . ?
Cu2 N5 C20 C21 -30.4(3) . . . . ?
C25 N6 C21 C22 -3.9(5) . . . . ?
Cu2 N6 C21 C22 162.7(3) . . . . ?
C25 N6 C21 C20 173.9(3) . . . . ?
Cu2 N6 C21 C20 -19.4(4) . . . . ?
N5 C20 C21 N6 34.9(5) . . . . ?
N5 C20 C21 C22 -147.2(3) . . . . ?
N6 C21 C22 C23 1.6(5) . . . . ?
C20 C21 C22 C23 -176.2(3) . . . . ?
C21 C22 C23 C24 2.5(5) . . . . ?
C22 C23 C24 C25 -3.9(5) . . . . ?
C21 N6 C25 C24 2.4(5) . . . . ?
Cu2 N6 C25 C24 -162.2(3) . . . . ?
C23 C24 C25 N6 1.5(5) . . . . ?
C20 N5 C26 C27 75.5(4) . . . . ?
C19 N5 C26 C27 -151.8(3) . . . . ?
Cu2 N5 C26 C27 -39.2(3) . . . . ?
C38 N7 C27 C26 137.0(3) . . . . ?
Cu2 N7 C27 C26 -38.9(3) . . . . ?
N5 C26 C27 N7 54.7(4) . . . . ?
C34 C29 C30 C31 5.9(5) . . . . ?
C38 C29 C30 C31 -172.6(3) . . . . ?
C29 C30 C31 C32 -2.7(5) . . . . ?
C30 C31 C32 C33 -2.7(5) . . . . ?
C30 C31 C32 C35 175.1(3) . . . . ?
C31 C32 C33 C34 4.9(5) . . . . ?
C35 C32 C33 C34 -172.8(3) . . . . ?
C32 C33 C34 C29 -1.6(5) . . . . ?
C30 C29 C34 C33 -3.8(5) . . . . ?
C38 C29 C34 C33 174.7(3) . . . . ?
C36 N8 C35 C32 177.0(3) . . . . ?
Cu1 N8 C35 C32 -11.1(6) . . . . ?
C31 C32 C35 N8 179.4(3) . . . . ?
C33 C32 C35 N8 -3.0(6) . . . . ?
C35 N8 C36 C14 129.8(3) . . . . ?
Cu1 N8 C36 C14 -44.4(3) . . . . ?
N2 C14 C36 N8 56.9(4) . . . . ?
C27 N7 C38 C29 -179.7(3) . . . . ?
Cu2 N7 C38 C29 -5.2(6) . . . . ?
C34 C29 C38 N7 -29.2(5) . . . . ?
C30 C29 C38 N7 149.4(3) . . . . ?
O2 S1 C37 F2 178.2(3) . . . . ?
O3 S1 C37 F2 -61.9(3) . . . . ?
O1 S1 C37 F2 58.5(3) . . . . ?
O2 S1 C37 F1 57.7(3) . . . . ?
O3 S1 C37 F1 177.7(3) . . . . ?
O1 S1 C37 F1 -61.9(3) . . . . ?
O2 S1 C37 F3 -61.3(3) . . . . ?
O3 S1 C37 F3 58.7(3) . . . . ?
O1 S1 C37 F3 179.1(3) . . . . ?
O5 S2 C39 F4 -49.8(3) . . . . ?
O6 S2 C39 F4 -169.1(3) . . . . ?
O4 S2 C39 F4 71.2(3) . . . . ?
O5 S2 C39 F7 -171.1(3) . . . . ?
O6 S2 C39 F7 69.6(3) . . . . ?
O4 S2 C39 F7 -50.1(3) . . . . ?
O5 S2 C39 F6 69.8(3) . . . . ?
O6 S2 C39 F6 -49.5(3) . . . . ?
O4 S2 C39 F6 -169.2(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336822
