#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180022 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/16/7031665.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_7031665
loop_
_publ_author_name
'Koike, Shiori'
'Hirakawa, Takeshi'
'Yamanishi, Katsunori'
'Kondo, Mitsuru'
_publ_section_title
;
 Two new coordination polymers, a trinuclear metal complex and their
 interconversion depending on the solvent.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12832
_journal_paper_doi               10.1039/c4dt01644k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H32 Cu N6 O2 S2'
_chemical_formula_sum            'C24 H32 Cu N6 O2 S2'
_chemical_formula_weight         564.22
_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                98.566(8)
_cell_angle_beta                 102.233(14)
_cell_angle_gamma                93.892(14)
_cell_formula_units_Z            1
_cell_length_a                   8.933(7)
_cell_length_b                   9.721(8)
_cell_length_c                   9.751(9)
_cell_measurement_reflns_used    1771
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.28
_cell_volume                     814.0(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5176
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            lightGreen
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             295.00
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     174
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?²(Fo²)+(0.0136P)²+1.9913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                1687
_reflns_number_total             2765
_reflns_threshold_expression     F²>2.0?(F²)
_cod_data_source_file            c4dt01644k2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
'Adding full bibliography for 7031663--7031665.cif.'
_cod_original_cell_volume        813.9(12)
_cod_database_code               7031665
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.4782(11) 0.5064(16) 0.5003(17) 0.0583(15) Uani 0.5000 2 d .
S2 S 0.3641(3) 0.10449(18) 0.13663(17) 0.0899(6) Uani 1.0 2 d .
O1 O 0.2286(9) 0.5548(10) 0.4652(10) 0.092(3) Uani 0.5000 2 d .
O2A O 0.0129(16) 0.459(2) 0.2220(16) 0.105(4) Uani 0.2500 2 d .
O3B O 0.0154(15) 0.3415(19) 0.3091(16) 0.095(4) Uani 0.2500 2 d .
N1 N 0.4614(5) 0.3755(5) 0.6374(5) 0.0618(12) Uani 1.0 2 d .
N2 N 0.3617(5) 0.2024(5) 0.7216(5) 0.0617(12) Uani 1.0 2 d .
N3 N 0.4335(6) 0.3437(5) 0.3447(5) 0.0754(14) Uani 1.0 2 d .
C1 C 0.3603(6) 0.2638(6) 0.6086(6) 0.0640(15) Uani 1.0 2 d .
C2 C 0.4708(7) 0.2805(7) 0.8318(6) 0.0799(19) Uani 1.0 2 d .
C3 C 0.5292(7) 0.3846(7) 0.7774(6) 0.0813(19) Uani 1.0 2 d .
C4 C 0.2722(7) 0.0717(6) 0.7299(6) 0.0690(16) Uani 1.0 2 d .
C5 C 0.1301(6) 0.0342(5) 0.6096(6) 0.0543(13) Uani 1.0 2 d .
C6 C 0.1407(6) -0.0454(6) 0.4818(6) 0.0571(13) Uani 1.0 2 d .
C7 C 0.2941(7) -0.0963(7) 0.4619(8) 0.088(2) Uani 1.0 2 d .
C8 C 0.0092(6) -0.0820(6) 0.3723(6) 0.0583(13) Uani 1.0 2 d .
C9 C 0.0212(9) -0.1751(8) 0.2363(7) 0.099(3) Uani 1.0 2 d .
C10 C 0.4047(7) 0.2450(6) 0.2567(6) 0.0625(14) Uani 1.0 2 d .
C11A C 0.022(3) 0.330(3) 0.135(3) 0.095(4) Uani 0.2500 2 d .
C12A C -0.131(3) 0.239(3) 0.116(3) 0.101(5) Uani 0.2500 2 d .
C13A C -0.224(3) 0.322(3) 0.209(3) 0.096(4) Uani 0.2500 2 d .
C14A C -0.115(3) 0.453(3) 0.287(3) 0.092(4) Uani 0.2500 2 d .
C15B C -0.011(3) 0.261(3) 0.1703(18) 0.097(5) Uani 0.2500 2 d .
C16B C -0.144(3) 0.316(4) 0.0705(19) 0.098(5) Uani 0.2500 2 d .
C17B C -0.218(3) 0.409(4) 0.1737(19) 0.093(5) Uani 0.2500 2 d .
C18B C -0.131(2) 0.384(4) 0.3206(19) 0.093(5) Uani 0.2500 2 d .
H1 H 0.2958 0.2319 0.5196 0.0767 Uiso 1.0 2 calc R
H2 H 0.4981 0.2642 0.9250 0.0958 Uiso 1.0 2 calc R
H3 H 0.6059 0.4539 0.8284 0.0975 Uiso 1.0 2 calc R
H4A H 0.2412 0.0818 0.8201 0.0828 Uiso 1.0 2 calc R
H4B H 0.3373 -0.0041 0.7271 0.0828 Uiso 1.0 2 calc R
H7A H 0.3135 -0.0752 0.3737 0.1061 Uiso 1.0 2 calc R
H7B H 0.2897 -0.1955 0.4601 0.1061 Uiso 1.0 2 calc R
H7C H 0.3755 -0.0502 0.5393 0.1061 Uiso 1.0 2 calc R
H9A H 0.1162 -0.2172 0.2522 0.1188 Uiso 1.0 2 calc R
H9B H 0.0188 -0.1200 0.1621 0.1188 Uiso 1.0 2 calc R
H9C H -0.0637 -0.2470 0.2086 0.1188 Uiso 1.0 2 calc R
H11A H 0.1074 0.2837 0.1808 0.1139 Uiso 0.2500 2 calc R
H11B H 0.0392 0.3465 0.0437 0.1139 Uiso 0.2500 2 calc R
H12A H -0.1859 0.2222 0.0166 0.1207 Uiso 0.2500 2 calc R
H12B H -0.1130 0.1498 0.1458 0.1207 Uiso 0.2500 2 calc R
H13A H -0.2534 0.2678 0.2764 0.1147 Uiso 0.2500 2 calc R
H13B H -0.3165 0.3486 0.1508 0.1147 Uiso 0.2500 2 calc R
H14A H -0.1678 0.5367 0.2794 0.1107 Uiso 0.2500 2 calc R
H14B H -0.0807 0.4473 0.3870 0.1107 Uiso 0.2500 2 calc R
H15A H -0.0374 0.1637 0.1741 0.1159 Uiso 0.2500 2 calc R
H15B H 0.0817 0.2685 0.1341 0.1159 Uiso 0.2500 2 calc R
H16A H -0.1048 0.3690 0.0067 0.1175 Uiso 0.2500 2 calc R
H16B H -0.2168 0.2389 0.0147 0.1175 Uiso 0.2500 2 calc R
H17A H -0.3273 0.3812 0.1576 0.1115 Uiso 0.2500 2 calc R
H17B H -0.2023 0.5066 0.1642 0.1115 Uiso 0.2500 2 calc R
H18A H -0.1192 0.4686 0.3898 0.1111 Uiso 0.2500 2 calc R
H18B H -0.1895 0.3112 0.3520 0.1111 Uiso 0.2500 2 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N1 168.1(7) yes . 2_666
N1 Cu1 N3 88.7(7) yes . .
N1 Cu1 N3 90.7(7) yes . 2_666
N1 Cu1 N3 88.6(7) yes 2_666 .
N1 Cu1 N3 89.4(7) yes 2_666 2_666
N3 Cu1 N3 167.8(7) yes . 2_666
C11A O2A C14A 112.3(18) yes . .
C15B O3B C18B 104.3(15) yes . .
Cu1 N1 Cu1 11.9(5) yes . 2_666
Cu1 N1 C1 123.6(5) yes . .
Cu1 N1 C3 131.2(5) yes . .
Cu1 N1 C1 127.9(5) yes 2_666 .
Cu1 N1 C3 127.0(5) yes 2_666 .
C1 N1 C3 104.7(5) yes . .
C1 N2 C2 106.6(5) yes . .
C1 N2 C4 128.1(4) yes . .
C2 N2 C4 125.2(5) yes . .
Cu1 N3 Cu1 12.2(5) yes . 2_666
Cu1 N3 C10 177.3(7) yes . .
Cu1 N3 C10 168.3(6) yes 2_666 .
N1 C1 N2 112.0(5) yes . .
N2 C2 C3 105.8(5) yes . .
N1 C3 C2 110.8(5) yes . .
N2 C4 C5 112.5(5) yes . .
C4 C5 C6 119.7(5) yes . .
C4 C5 C8 119.6(5) yes . 2_556
C6 C5 C8 120.7(5) yes . 2_556
C5 C6 C7 120.6(5) yes . .
C5 C6 C8 119.6(5) yes . .
C7 C6 C8 119.8(5) yes . .
C5 C8 C6 119.7(5) yes 2_556 .
C5 C8 C9 121.5(5) yes 2_556 .
C6 C8 C9 118.8(6) yes . .
S2 C10 N3 178.6(6) yes . .
O2A C11A C12A 107.4(19) yes . .
C11A C12A C13A 105.8(18) yes . .
C12A C13A C14A 105.0(18) yes . .
O2A C14A C13A 107.5(19) yes . .
O3B C15B C16B 110(2) yes . .
C15B C16B C17B 103.4(15) yes . .
C16B C17B C18B 103(2) yes . .
O3B C18B C17B 108.7(17) yes . .
N1 C1 H1 124.002 no . .
N2 C1 H1 124.007 no . .
N2 C2 H2 127.096 no . .
C3 C2 H2 127.101 no . .
N1 C3 H3 124.579 no . .
C2 C3 H3 124.574 no . .
N2 C4 H4A 109.094 no . .
N2 C4 H4B 109.087 no . .
C5 C4 H4A 109.094 no . .
C5 C4 H4B 109.090 no . .
H4A C4 H4B 107.840 no . .
C6 C7 H7A 109.466 no . .
C6 C7 H7B 109.472 no . .
C6 C7 H7C 109.471 no . .
H7A C7 H7B 109.471 no . .
H7A C7 H7C 109.474 no . .
H7B C7 H7C 109.474 no . .
C8 C9 H9A 109.474 no . .
C8 C9 H9B 109.470 no . .
C8 C9 H9C 109.476 no . .
H9A C9 H9B 109.460 no . .
H9A C9 H9C 109.477 no . .
H9B C9 H9C 109.471 no . .
O2A C11A H11A 110.243 no . .
O2A C11A H11B 110.239 no . .
C12A C11A H11A 110.249 no . .
C12A C11A H11B 110.243 no . .
H11A C11A H11B 108.513 no . .
C11A C12A H12A 110.574 no . .
C11A C12A H12B 110.573 no . .
C13A C12A H12A 110.572 no . .
C13A C12A H12B 110.572 no . .
H12A C12A H12B 108.716 no . .
C12A C13A H13A 110.752 no . .
C12A C13A H13B 110.748 no . .
C14A C13A H13A 110.751 no . .
C14A C13A H13B 110.749 no . .
H13A C13A H13B 108.830 no . .
O2A C14A H14A 110.206 no . .
O2A C14A H14B 110.210 no . .
C13A C14A H14A 110.203 no . .
C13A C14A H14B 110.204 no . .
H14A C14A H14B 108.482 no . .
O3B C15B H15A 109.736 no . .
O3B C15B H15B 109.735 no . .
C16B C15B H15A 109.733 no . .
C16B C15B H15B 109.736 no . .
H15A C15B H15B 108.214 no . .
C15B C16B H16A 111.086 no . .
C15B C16B H16B 111.083 no . .
C17B C16B H16A 111.086 no . .
C17B C16B H16B 111.079 no . .
H16A C16B H16B 109.051 no . .
C16B C17B H17A 111.208 no . .
C16B C17B H17B 111.200 no . .
C18B C17B H17A 111.213 no . .
C18B C17B H17B 111.205 no . .
H17A C17B H17B 109.123 no . .
O3B C18B H18A 109.957 no . .
O3B C18B H18B 109.954 no . .
C17B C18B H18A 109.967 no . .
C17B C18B H18B 109.960 no . .
H18A C18B H18B 108.336 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu1 N1 2.000(18) yes .
Cu1 N1 2.023(18) yes 2_666
Cu1 N3 1.976(15) yes .
Cu1 N3 1.927(14) yes 2_666
S2 C10 1.626(6) yes .
O2A C11A 1.42(3) yes .
O2A C14A 1.42(3) yes .
O3B C15B 1.42(3) yes .
O3B C18B 1.42(3) yes .
N1 C1 1.319(7) yes .
N1 C3 1.358(7) yes .
N2 C1 1.327(8) yes .
N2 C2 1.376(7) yes .
N2 C4 1.477(8) yes .
N3 C10 1.162(7) yes .
C2 C3 1.336(10) yes .
C4 C5 1.516(7) yes .
C5 C6 1.391(8) yes .
C5 C8 1.393(8) yes 2_556
C6 C7 1.528(9) yes .
C6 C8 1.395(7) yes .
C8 C9 1.519(9) yes .
C11A C12A 1.54(3) yes .
C12A C13A 1.54(4) yes .
C13A C14A 1.54(3) yes .
C15B C16B 1.54(4) yes .
C16B C17B 1.54(4) yes .
C17B C18B 1.54(3) yes .
C1 H1 0.930 no .
C2 H2 0.930 no .
C3 H3 0.930 no .
C4 H4A 0.970 no .
C4 H4B 0.970 no .
C7 H7A 0.960 no .
C7 H7B 0.960 no .
C7 H7C 0.960 no .
C9 H9A 0.960 no .
C9 H9B 0.960 no .
C9 H9C 0.960 no .
C11A H11A 0.970 no .
C11A H11B 0.970 no .
C12A H12A 0.970 no .
C12A H12B 0.970 no .
C13A H13A 0.970 no .
C13A H13B 0.970 no .
C14A H14A 0.970 no .
C14A H14B 0.970 no .
C15B H15A 0.970 no .
C15B H15B 0.970 no .
C16B H16A 0.970 no .
C16B H16B 0.970 no .
C17B H17A 0.970 no .
C17B H17B 0.970 no .
C18B H18A 0.970 no .
C18B H18B 0.970 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
N2 C6 3.299(6) no .
N2 C7 3.483(8) no .
N2 C8 3.324(7) no 2_556
N2 C9 3.528(10) no 2_556
N3 C1 2.981(9) no .
N3 C3 3.080(9) no 2_666
C1 C5 2.933(8) no .
C1 C6 3.388(7) no .
C1 C7 3.538(9) no .
C1 C10 3.515(9) no .
C3 C4 3.594(9) no .
C4 C7 2.919(10) no .
C4 C9 2.936(10) no 2_556
C5 C5 2.771(7) no 2_556
C6 C6 2.795(8) no 2_556
C7 C9 2.888(9) no .
C8 C8 2.791(8) no 2_556
Cu1 O1 2.275(13) no .
Cu1 O1 2.687(14) no 2_666
O1 Cu1 2.275(13) no .
O1 Cu1 2.687(14) no 2_666
O1 O2A 2.714(16) no .
O1 O3B 2.746(16) no .
O1 O3B 3.505(19) no 2_566
O1 N1 3.173(10) no .
O1 N1 3.201(11) no 2_666
O1 N3 3.105(11) no .
O1 N3 3.194(9) no 2_666
O1 C1 3.503(12) no .
O1 C7 3.409(12) no 1_565
O1 C13A 3.23(3) no 2_566
O1 C14A 3.20(2) no .
O1 C14A 2.82(3) no 2_566
O1 C17B 3.51(3) no 2_566
O1 C18B 3.43(2) no .
O1 C18B 2.44(3) no 2_566
O2A O1 2.714(16) no .
O2A C9 3.53(3) no 1_565
O3B O1 2.746(16) no .
O3B O1 3.505(19) no 2_566
N1 O1 3.173(10) no .
N1 O1 3.201(11) no 2_666
N3 O1 3.105(11) no .
N3 O1 3.194(9) no 2_666
N3 C13A 3.59(3) no 1_655
C1 O1 3.503(12) no .
C7 O1 3.409(12) no 1_545
C9 O2A 3.53(3) no 1_545
C9 C16B 3.52(3) no 2_555
C10 C11A 3.56(2) no .
C10 C13A 3.49(3) no 1_655
C11A C10 3.56(2) no .
C13A O1 3.23(3) no 2_566
C13A N3 3.59(3) no 1_455
C13A C10 3.49(3) no 1_455
C14A O1 3.20(2) no .
C14A O1 2.82(3) no 2_566
C16B C9 3.52(3) no 2_555
C17B O1 3.51(3) no 2_566
C18B O1 3.43(2) no .
C18B O1 2.44(3) no 2_566
Cu1 H1 3.0825 no .
Cu1 H1 3.1933 no 2_666
Cu1 H3 3.2891 no .
Cu1 H3 3.2204 no 2_666
S2 H7A 3.1843 no .
O2A H12A 3.0045 no .
O2A H12B 3.0608 no .
O2A H13A 3.1017 no .
O2A H13B 2.9625 no .
O3B H16A 2.9753 no .
O3B H16B 3.1433 no .
O3B H17A 3.1801 no .
O3B H17B 2.8788 no .
N1 H2 3.1152 no .
N2 H3 3.0624 no .
N2 H7C 2.8346 no .
N2 H9C 2.9286 no 2_556
N3 H1 2.6192 no .
N3 H3 2.7702 no 2_666
C1 H2 3.0700 no .
C1 H3 3.0168 no .
C1 H4A 3.2064 no .
C1 H4B 3.0147 no .
C1 H7C 3.0446 no .
C1 H9C 3.5015 no 2_556
C2 H1 3.0646 no .
C2 H4A 2.6924 no .
C2 H4B 2.8834 no .
C2 H9C 3.5610 no 2_556
C3 H1 3.0192 no .
C4 H1 2.7871 no .
C4 H2 2.8277 no .
C4 H7B 3.4474 no .
C4 H7C 2.4344 no .
C4 H9B 3.0441 no 2_556
C4 H9C 2.7086 no 2_556
C5 H1 2.7057 no .
C5 H7A 3.1954 no .
C5 H7B 3.0805 no .
C5 H7C 2.5806 no .
C5 H9A 3.3008 no 2_556
C5 H9B 2.8763 no 2_556
C5 H9C 2.7007 no 2_556
C6 H1 2.8819 no .
C6 H4A 3.2546 no .
C6 H4B 2.6088 no .
C6 H9A 2.5453 no .
C6 H9B 3.0354 no .
C6 H9C 3.1890 no .
C7 H1 3.1549 no .
C7 H4B 2.5458 no .
C7 H9A 2.3959 no .
C7 H9B 3.3651 no .
C8 H1 3.4335 no 2_556
C8 H4A 2.5971 no 2_556
C8 H4B 3.2472 no 2_556
C8 H7A 2.7120 no .
C8 H7B 2.8246 no .
C8 H7C 3.3026 no .
C9 H4A 2.5519 no 2_556
C9 H7A 2.7093 no .
C9 H7B 2.9205 no .
C10 H1 2.9443 no .
C10 H3 3.1612 no 2_666
C10 H7A 3.5723 no .
C11A H13A 3.1326 no .
C11A H13B 3.0794 no .
C11A H14A 3.0866 no .
C11A H14B 2.9046 no .
C12A H14A 3.1625 no .
C12A H14B 3.0129 no .
C13A H11A 3.0748 no .
C13A H11B 3.1348 no .
C14A H11A 2.9234 no .
C14A H11B 3.0736 no .
C14A H12A 3.1197 no .
C14A H12B 3.0662 no .
C15B H17A 3.1128 no .
C15B H17B 3.0261 no .
C15B H18A 3.0697 no .
C15B H18B 2.6383 no .
C16B H18A 3.1999 no .
C16B H18B 2.8661 no .
C17B H15A 2.9671 no .
C17B H15B 3.1541 no .
C18B H15A 2.6745 no .
C18B H15B 3.0543 no .
C18B H16A 3.1028 no .
C18B H16B 3.0158 no .
H1 H4A 3.5689 no .
H1 H4B 3.2680 no .
H1 H7A 3.1397 no .
H1 H7C 2.9028 no .
H2 H3 2.4244 no .
H2 H4A 2.7153 no .
H2 H4B 3.0672 no .
H4A H7C 3.3367 no .
H4A H9A 3.5095 no 2_556
H4A H9B 2.4148 no 2_556
H4A H9C 2.3378 no 2_556
H4B H7A 3.3701 no .
H4B H7B 2.8986 no .
H4B H7C 1.9266 no .
H7A H9A 2.1707 no .
H7A H9B 2.9416 no .
H7A H9C 3.5873 no .
H7B H9A 2.2479 no .
H7B H9B 3.5690 no .
H7B H9C 3.5170 no .
H7C H9A 3.3503 no .
H11A H12A 2.7409 no .
H11A H12B 2.2188 no .
H11A H13A 3.5398 no .
H11A H14B 3.2000 no .
H11B H12A 2.2191 no .
H11B H12B 2.6989 no .
H11B H13B 3.5491 no .
H12A H13A 2.7070 no .
H12A H13B 2.2242 no .
H12B H13A 2.2240 no .
H12B H13B 2.7437 no .
H12B H14B 3.3985 no .
H13A H14A 2.6667 no .
H13A H14B 2.2259 no .
H13B H14A 2.2273 no .
H13B H14B 2.7702 no .
H15A H16A 2.7792 no .
H15A H16B 2.2268 no .
H15A H17A 3.4445 no .
H15A H18A 3.5813 no .
H15A H18B 2.7268 no .
H15B H16A 2.2312 no .
H15B H16B 2.6513 no .
H15B H17B 3.5763 no .
H15B H18B 3.5518 no .
H16A H17A 2.7106 no .
H16A H17B 2.2411 no .
H16B H17A 2.2409 no .
H16B H17B 2.7676 no .
H16B H18B 3.2130 no .
H17A H18A 2.5950 no .
H17A H18B 2.2542 no .
H17B H18A 2.2613 no .
H17B H18B 2.8200 no .
Cu1 H7B 3.4791 no 1_565
S2 H2 3.1386 no 1_554
S2 H4A 3.0182 no 1_554
S2 H4B 3.0113 no 2_656
S2 H11A 3.0351 no .
S2 H12A 3.4267 no 2_555
S2 H13A 3.5642 no 1_655
S2 H13B 3.5510 no 1_655
S2 H15B 3.0719 no .
S2 H16B 3.4878 no 2_555
O1 H1 3.3325 no .
O1 H3 3.4818 no 2_666
O1 H7B 2.4617 no 1_565
O1 H9A 3.3206 no 1_565
O1 H11A 3.4598 no .
O1 H13A 2.7909 no 2_566
O1 H14A 3.5993 no .
O1 H14A 2.9076 no 2_566
O1 H14B 2.7904 no .
O1 H14B 2.1533 no 2_566
O1 H17A 3.5448 no 2_566
O1 H18A 3.0643 no .
O1 H18A 1.9131 no 2_566
O1 H18B 2.1515 no 2_566
O2A H9A 3.1723 no 1_565
O2A H9C 2.9990 no 1_565
O2A H11B 3.4015 no 2_565
O3B H1 3.2336 no .
O3B H18A 3.1444 no 2_566
N1 H7B 3.1358 no 2_656
N1 H14A 3.0441 no 2_566
N1 H17A 3.3198 no 2_566
N1 H17B 3.4657 no 2_566
N1 H18A 3.4818 no 2_566
N2 H7A 3.4783 no 2_656
N2 H14A 3.1669 no 2_566
N2 H17B 3.3983 no 2_566
N3 H7B 3.3346 no 2_656
N3 H11A 2.9826 no .
N3 H13A 3.1205 no 1_655
N3 H13B 3.2199 no 1_655
N3 H15B 3.3361 no .
N3 H17A 3.1267 no 1_655
N3 H18B 3.3905 no 1_655
C1 H7A 3.5337 no 2_656
C1 H7B 3.4203 no 2_656
C1 H14A 2.9206 no 2_566
C1 H17B 3.4875 no 2_566
C1 H18A 3.4889 no 2_566
C2 H7A 3.5610 no 2_656
C2 H12A 3.3419 no 1_656
C2 H13B 3.2302 no 1_656
C2 H14A 3.4122 no 2_566
C2 H16B 3.0645 no 1_656
C2 H17A 3.2720 no 1_656
C2 H17B 3.2748 no 2_566
C3 H7B 3.4755 no 2_656
C3 H13B 3.3937 no 2_566
C3 H14A 3.3194 no 2_566
C3 H16A 3.5752 no 1_656
C3 H16B 3.4201 no 1_656
C3 H17A 3.0746 no 2_566
C3 H17B 3.3037 no 2_566
C4 H12B 3.0362 no 2_556
C4 H13A 3.2838 no 2_556
C4 H15A 3.3658 no 2_556
C5 H12B 3.2094 no 2_556
C5 H13A 3.4587 no 2_556
C5 H15A 3.2510 no 2_556
C5 H18B 3.4974 no 2_556
C6 H13A 3.4717 no 2_556
C6 H18B 3.2544 no 2_556
C7 H7C 3.1921 no 2_656
C7 H13A 3.3171 no 2_556
C7 H18B 3.1799 no 2_556
C8 H12B 3.4562 no .
C8 H15A 3.2842 no .
C9 H11B 2.9015 no 2_555
C9 H12A 3.1216 no 2_555
C9 H14A 3.2994 no 1_545
C9 H15A 3.4911 no .
C9 H15B 3.4952 no 2_555
C9 H16A 3.0544 no 2_555
C9 H16B 3.3062 no 2_555
C9 H17B 3.4598 no 1_545
C10 H2 3.5349 no 1_554
C10 H4B 3.3919 no 2_656
C10 H7B 3.5620 no 2_656
C10 H7C 3.3723 no 2_656
C10 H11A 2.6695 no .
C10 H13A 3.0106 no 1_655
C10 H13B 3.0569 no 1_655
C10 H15B 2.9180 no .
C10 H17A 3.0584 no 1_655
C10 H18B 3.5348 no 1_655
C11A H9B 3.2247 no 2_555
C11A H9C 3.4334 no 2_555
C12A H2 3.4810 no 1_454
C12A H4A 3.3936 no 2_556
C12A H4B 3.5542 no 2_556
C12A H9A 3.5920 no 2_555
C12A H9B 3.1706 no 2_555
C13A H2 3.2516 no 1_454
C13A H4B 3.3770 no 2_556
C14A H9C 3.1492 no 1_565
C14A H14B 3.2549 no 2_566
C15B H9B 3.3112 no 2_555
C16B H2 3.1859 no 1_454
C16B H3 3.3917 no 1_454
C16B H9A 3.2151 no 2_555
C16B H9B 3.1742 no 2_555
C17B H2 3.1923 no 1_454
C17B H3 3.5054 no 1_454
C17B H9C 3.4679 no 1_565
C18B H7B 3.4658 no 2_556
C18B H18A 3.2753 no 2_566
H1 O1 3.3325 no .
H1 O3B 3.2336 no .
H1 H11A 3.5003 no .
H1 H14A 3.1925 no 2_566
H1 H18A 3.4920 no 2_566
H2 S2 3.1386 no 1_556
H2 C10 3.5349 no 1_556
H2 C12A 3.4810 no 1_656
H2 C13A 3.2516 no 1_656
H2 C16B 3.1859 no 1_656
H2 C17B 3.1923 no 1_656
H2 H12A 2.8503 no 1_656
H2 H13B 2.4483 no 1_656
H2 H16A 3.5102 no 1_656
H2 H16B 2.5524 no 1_656
H2 H17A 2.5217 no 1_656
H3 O1 3.4818 no 2_666
H3 C16B 3.3917 no 1_656
H3 C17B 3.5054 no 1_656
H3 H11A 3.5140 no 2_666
H3 H11B 3.4836 no 2_666
H3 H12A 3.5000 no 1_656
H3 H13B 3.3973 no 1_656
H3 H13B 3.3449 no 2_566
H3 H16A 3.0321 no 1_656
H3 H16B 3.2462 no 1_656
H3 H17A 3.3285 no 1_656
H3 H17A 3.0668 no 2_566
H3 H17B 3.3049 no 1_656
H4A S2 3.0182 no 1_556
H4A C12A 3.3936 no 2_556
H4A H12B 2.5542 no 2_556
H4A H13A 3.4040 no 2_556
H4A H15A 2.9163 no 2_556
H4B S2 3.0113 no 2_656
H4B C10 3.3919 no 2_656
H4B C12A 3.5542 no 2_556
H4B C13A 3.3770 no 2_556
H4B H7A 3.5341 no 2_656
H4B H12B 2.9574 no 2_556
H4B H13A 2.6149 no 2_556
H4B H15A 3.3892 no 2_556
H4B H18B 3.0981 no 2_556
H7A N2 3.4783 no 2_656
H7A C1 3.5337 no 2_656
H7A C2 3.5610 no 2_656
H7A H4B 3.5341 no 2_656
H7A H7C 2.8566 no 2_656
H7B Cu1 3.4791 no 1_545
H7B O1 2.4617 no 1_545
H7B N1 3.1358 no 2_656
H7B N3 3.3346 no 2_656
H7B C1 3.4203 no 2_656
H7B C3 3.4755 no 2_656
H7B C10 3.5620 no 2_656
H7B C18B 3.4658 no 2_556
H7B H13A 2.8391 no 2_556
H7B H18B 2.5676 no 2_556
H7C C7 3.1921 no 2_656
H7C C10 3.3723 no 2_656
H7C H7A 2.8566 no 2_656
H7C H7C 2.6719 no 2_656
H7C H13A 3.2477 no 2_556
H7C H18B 3.3611 no 2_556
H9A O1 3.3206 no 1_545
H9A O2A 3.1723 no 1_545
H9A C12A 3.5920 no 2_555
H9A C16B 3.2151 no 2_555
H9A H11B 2.9694 no 2_555
H9A H12A 2.8133 no 2_555
H9A H14A 3.4470 no 1_545
H9A H16A 2.7052 no 2_555
H9A H16B 2.9113 no 2_555
H9B C11A 3.2247 no 2_555
H9B C12A 3.1706 no 2_555
H9B C15B 3.3112 no 2_555
H9B C16B 3.1742 no 2_555
H9B H11A 3.3989 no 2_555
H9B H11B 2.6892 no 2_555
H9B H12A 2.6529 no 2_555
H9B H12B 2.9590 no .
H9B H12B 3.2633 no 2_555
H9B H15A 2.8266 no .
H9B H15A 3.2830 no 2_555
H9B H15B 2.9520 no 2_555
H9B H16A 2.9590 no 2_555
H9B H16B 2.9001 no 2_555
H9C O2A 2.9990 no 1_545
H9C C11A 3.4334 no 2_555
H9C C14A 3.1492 no 1_545
H9C C17B 3.4679 no 1_545
H9C H11B 2.5655 no 2_555
H9C H12A 3.4651 no 2_555
H9C H14A 2.4906 no 1_545
H9C H15B 3.2854 no 2_555
H9C H16A 2.9856 no 2_555
H9C H17B 2.5529 no 1_545
H9C H18A 3.5569 no 1_545
H11A S2 3.0351 no .
H11A O1 3.4598 no .
H11A N3 2.9826 no .
H11A C10 2.6695 no .
H11A H1 3.5003 no .
H11A H3 3.5140 no 2_666
H11A H9B 3.3989 no 2_555
H11B O2A 3.4015 no 2_565
H11B C9 2.9015 no 2_555
H11B H3 3.4836 no 2_666
H11B H9A 2.9694 no 2_555
H11B H9B 2.6892 no 2_555
H11B H9C 2.5655 no 2_555
H11B H11B 3.3027 no 2_565
H12A S2 3.4267 no 2_555
H12A C2 3.3419 no 1_454
H12A C9 3.1216 no 2_555
H12A H2 2.8503 no 1_454
H12A H3 3.5000 no 1_454
H12A H9A 2.8133 no 2_555
H12A H9B 2.6529 no 2_555
H12A H9C 3.4651 no 2_555
H12B C4 3.0362 no 2_556
H12B C5 3.2094 no 2_556
H12B C8 3.4562 no .
H12B H4A 2.5542 no 2_556
H12B H4B 2.9574 no 2_556
H12B H9B 2.9590 no .
H12B H9B 3.2633 no 2_555
H13A S2 3.5642 no 1_455
H13A O1 2.7909 no 2_566
H13A N3 3.1205 no 1_455
H13A C4 3.2838 no 2_556
H13A C5 3.4587 no 2_556
H13A C6 3.4717 no 2_556
H13A C7 3.3171 no 2_556
H13A C10 3.0106 no 1_455
H13A H4A 3.4040 no 2_556
H13A H4B 2.6149 no 2_556
H13A H7B 2.8391 no 2_556
H13A H7C 3.2477 no 2_556
H13B S2 3.5510 no 1_455
H13B N3 3.2199 no 1_455
H13B C2 3.2302 no 1_454
H13B C3 3.3937 no 2_566
H13B C10 3.0569 no 1_455
H13B H2 2.4483 no 1_454
H13B H3 3.3973 no 1_454
H13B H3 3.3449 no 2_566
H14A O1 3.5993 no .
H14A O1 2.9076 no 2_566
H14A N1 3.0441 no 2_566
H14A N2 3.1669 no 2_566
H14A C1 2.9206 no 2_566
H14A C2 3.4122 no 2_566
H14A C3 3.3194 no 2_566
H14A C9 3.2994 no 1_565
H14A H1 3.1925 no 2_566
H14A H9A 3.4470 no 1_565
H14A H9C 2.4906 no 1_565
H14A H14B 3.5030 no 2_566
H14B O1 2.7904 no .
H14B O1 2.1533 no 2_566
H14B C14A 3.2549 no 2_566
H14B H14A 3.5030 no 2_566
H14B H14B 2.4007 no 2_566
H15A C4 3.3658 no 2_556
H15A C5 3.2510 no 2_556
H15A C8 3.2842 no .
H15A C9 3.4911 no .
H15A H4A 2.9163 no 2_556
H15A H4B 3.3892 no 2_556
H15A H9B 2.8266 no .
H15A H9B 3.2830 no 2_555
H15B S2 3.0719 no .
H15B N3 3.3361 no .
H15B C9 3.4952 no 2_555
H15B C10 2.9180 no .
H15B H9B 2.9520 no 2_555
H15B H9C 3.2854 no 2_555
H16A C3 3.5752 no 1_454
H16A C9 3.0544 no 2_555
H16A H2 3.5102 no 1_454
H16A H3 3.0321 no 1_454
H16A H9A 2.7052 no 2_555
H16A H9B 2.9590 no 2_555
H16A H9C 2.9856 no 2_555
H16A H16A 3.0933 no 2_565
H16B S2 3.4878 no 2_555
H16B C2 3.0645 no 1_454
H16B C3 3.4201 no 1_454
H16B C9 3.3062 no 2_555
H16B H2 2.5524 no 1_454
H16B H3 3.2462 no 1_454
H16B H9A 2.9113 no 2_555
H16B H9B 2.9001 no 2_555
H17A O1 3.5448 no 2_566
H17A N1 3.3198 no 2_566
H17A N3 3.1267 no 1_455
H17A C2 3.2720 no 1_454
H17A C3 3.0746 no 2_566
H17A C10 3.0584 no 1_455
H17A H2 2.5217 no 1_454
H17A H3 3.3285 no 1_454
H17A H3 3.0668 no 2_566
H17B N1 3.4657 no 2_566
H17B N2 3.3983 no 2_566
H17B C1 3.4875 no 2_566
H17B C2 3.2748 no 2_566
H17B C3 3.3037 no 2_566
H17B C9 3.4598 no 1_565
H17B H3 3.3049 no 1_454
H17B H9C 2.5529 no 1_565
H18A O1 3.0643 no .
H18A O1 1.9131 no 2_566
H18A O3B 3.1444 no 2_566
H18A N1 3.4818 no 2_566
H18A C1 3.4889 no 2_566
H18A C18B 3.2753 no 2_566
H18A H1 3.4920 no 2_566
H18A H9C 3.5569 no 1_565
H18A H18A 2.6492 no 2_566
H18B O1 2.1515 no 2_566
H18B N3 3.3905 no 1_455
H18B C5 3.4974 no 2_556
H18B C6 3.2544 no 2_556
H18B C7 3.1799 no 2_556
H18B C10 3.5348 no 1_455
H18B H4B 3.0981 no 2_556
H18B H7B 2.5676 no 2_556
H18B H7C 3.3611 no 2_556
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N3 Cu1 N1 C1 -37.5(6) no . . .
N3 Cu1 N1 C3 151.4(5) no . . .
N3 Cu1 N1 C1 154.6(4) no 2_666 . .
N3 Cu1 N1 C3 -16.4(8) no 2_666 . .
N3 Cu1 N1 C1 -150.5(5) no . 2_666 2_666
N3 Cu1 N1 C3 37.7(7) no . 2_666 2_666
N3 Cu1 N1 C1 17.4(7) no 2_666 2_666 2_666
N3 Cu1 N1 C3 -154.3(4) no 2_666 2_666 2_666
C11A O2A C14A C13A -15(3) no . . .
C14A O2A C11A C12A 13(3) no . . .
C15B O3B C18B C17B -35(3) no . . .
C18B O3B C15B C16B 30(3) no . . .
Cu1 N1 C1 N2 -173.5(6) no . . .
Cu1 N1 C3 C2 172.5(6) no . . .
Cu1 N1 C1 N2 172.8(6) no 2_666 . .
Cu1 N1 C3 C2 -173.1(6) no 2_666 . .
C1 N1 C3 C2 0.2(7) no . . .
C3 N1 C1 N2 -0.4(7) no . . .
C1 N2 C2 C3 -0.3(6) no . . .
C2 N2 C1 N1 0.5(7) no . . .
C1 N2 C4 C5 -21.3(8) no . . .
C4 N2 C1 N1 -176.3(5) no . . .
C2 N2 C4 C5 162.4(5) no . . .
C4 N2 C2 C3 176.6(5) no . . .
N2 C2 C3 N1 0.0(7) no . . .
N2 C4 C5 C6 88.1(6) no . . .
N2 C4 C5 C8 -90.9(6) no . . 2_556
C4 C5 C6 C7 0.4(8) no . . .
C4 C5 C6 C8 178.8(5) no . . .
C4 C5 C8 C6 -178.7(5) no . 2_556 2_556
C4 C5 C8 C9 2.0(8) no . 2_556 2_556
C6 C5 C8 C6 2.3(8) no . 2_556 2_556
C6 C5 C8 C9 -176.9(5) no . 2_556 2_556
C8 C5 C6 C7 179.3(5) no 2_556 . .
C8 C5 C6 C8 -2.3(8) no 2_556 . .
C5 C6 C8 C5 2.3(8) no . . 2_556
C5 C6 C8 C9 -177.0(5) no . . .
C7 C6 C8 C5 -179.3(5) no . . 2_556
C7 C6 C8 C9 1.4(8) no . . .
O2A C11A C12A C13A -5(3) no . . .
C11A C12A C13A C14A -4(3) no . . .
C12A C13A C14A O2A 11(3) no . . .
O3B C15B C16B C17B -14(3) no . . .
C15B C16B C17B C18B -6(3) no . . .
C16B C17B C18B O3B 25(3) no . . .
