#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:04:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179824 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/20/7012044.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_7012044
loop_
_publ_author_name
'Bishop, Michael M.'
'Lindoy, Leonard F.'
'Miller, Daniel J.'
'Turner, Peter'
_publ_section_title
;
 A comparative investigation of supramolecular structures involving
 copper(ii) complexes of imidazolinylalkanimidamides
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4128
_journal_paper_doi               10.1039/b207031f
_journal_year                    2002
_chemical_formula_sum            'C40 H46 Cu N8 O4 S2'
_chemical_formula_weight         830.51
_chemical_name_systematic
; 
? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.233(5)
_cell_angle_beta                 94.704(5)
_cell_angle_gamma                99.777(5)
_cell_formula_units_Z            2
_cell_length_a                   11.592(5)
_cell_length_b                   16.662(5)
_cell_length_c                   10.435(5)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.874
_cell_measurement_theta_min      2.487
_cell_volume                     1974.4(14)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
teXsan for Windows (MSC, 1997) 
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976) 
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19578
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0.014
_diffrn_standards_number         93
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian (Coppens et al., 1965) 
XPREP  (Bruker, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                5806
_reflns_number_total             9136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207031f.txt
_cod_data_source_block           lfl46
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7012044
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 0.99668(3) 0.257072(19) 0.24745(3) 0.02210(9) Uani 1 1 d . . .
O1 O 1.18340(14) 0.23328(10) 0.51624(15) 0.0258(4) Uani 1 1 d . . .
O2 O 0.83666(15) 0.29865(10) -0.03032(15) 0.0286(4) Uani 1 1 d . . .
N1 N 1.12302(17) 0.19166(11) 0.30102(18) 0.0214(5) Uani 1 1 d . . .
N2 N 1.23021(17) 0.08798(12) 0.27367(19) 0.0269(5) Uani 1 1 d . . .
H2N H 1.2570 0.0474 0.2353 0.032 Uiso 0.25 1 calc PR . .
N3 N 1.11684(19) 0.11358(14) 0.0957(2) 0.0284(6) Uani 1 1 d . . .
H3N H 1.145(3) 0.0723(17) 0.061(3) 0.024(10) Uiso 0.75 1 d P . .
N4 N 0.9984(2) 0.21110(14) 0.0740(2) 0.0266(6) Uani 1 1 d . . .
H4N H 0.961(2) 0.2329(14) 0.022(2) 0.021(8) Uiso 1 1 d . . .
N5 N 0.86829(17) 0.32035(11) 0.19309(18) 0.0198(5) Uani 1 1 d . . .
N6 N 0.71993(18) 0.38921(13) 0.2242(2) 0.0232(5) Uani 1 1 d . . .
H6N H 0.6788(17) 0.4197(12) 0.2670(18) 0.010(6) Uiso 1 1 d . . .
N7 N 0.84146(17) 0.38201(12) 0.40565(18) 0.0236(5) Uani 1 1 d . . .
N8 N 0.9929(2) 0.30307(13) 0.4197(2) 0.0260(6) Uani 1 1 d . . .
H8N H 1.0422(19) 0.2894(13) 0.471(2) 0.023(8) Uiso 1 1 d . . .
C1 C 1.1854(2) 0.18994(15) 0.4172(2) 0.0219(6) Uani 1 1 d . . .
C2 C 1.2606(2) 0.12173(15) 0.4071(2) 0.0242(6) Uani 1 1 d . . .
C3 C 1.1559(2) 0.13006(15) 0.2235(3) 0.0278(7) Uani 1 1 d . . .
C4 C 1.0463(2) 0.15391(16) 0.0242(2) 0.0241(6) Uani 1 1 d . . .
C5 C 1.0274(2) 0.12610(16) -0.1160(2) 0.0359(7) Uani 1 1 d . . .
H5A H 0.9500 0.0898 -0.1330 0.043 Uiso 1 1 calc R . .
H5B H 1.0884 0.0937 -0.1368 0.043 Uiso 1 1 calc R . .
C6 C 1.0314(3) 0.19520(17) -0.2043(2) 0.0519(9) Uani 1 1 d . . .
H6A H 0.9651 0.2235 -0.1921 0.078 Uiso 1 1 calc R . .
H6B H 1.0262 0.1732 -0.2941 0.078 Uiso 1 1 calc R . .
H6C H 1.1054 0.2337 -0.1839 0.078 Uiso 1 1 calc R . .
C7 C 1.2225(2) 0.05839(15) 0.5032(3) 0.0251(6) Uani 1 1 d . . .
C8 C 1.1450(2) -0.01370(16) 0.4658(3) 0.0314(7) Uani 1 1 d . . .
H18 H 1.1155 -0.0254 0.3779 0.038 Uiso 1 1 calc R . .
C9 C 1.1100(2) -0.06900(16) 0.5565(3) 0.0367(7) Uani 1 1 d . . .
H17 H 1.0579 -0.1186 0.5297 0.044 Uiso 1 1 calc R . .
C10 C 1.1500(2) -0.05227(16) 0.6836(3) 0.0375(7) Uani 1 1 d . . .
H16 H 1.1252 -0.0898 0.7453 0.045 Uiso 1 1 calc R . .
C11 C 1.2265(2) 0.01932(16) 0.7219(3) 0.0373(7) Uani 1 1 d . . .
H15 H 1.2550 0.0311 0.8101 0.045 Uiso 1 1 calc R . .
C12 C 1.2619(2) 0.07424(16) 0.6315(3) 0.0325(7) Uani 1 1 d . . .
H14 H 1.3143 0.1236 0.6589 0.039 Uiso 1 1 calc R . .
C13 C 1.3930(2) 0.15362(15) 0.4284(2) 0.0238(6) Uani 1 1 d . . .
C14 C 1.4687(2) 0.09740(16) 0.4212(3) 0.0361(7) Uani 1 1 d . . .
H12 H 1.4369 0.0409 0.4061 0.043 Uiso 1 1 calc R . .
C15 C 1.5887(2) 0.12196(17) 0.4356(3) 0.0417(8) Uani 1 1 d . . .
H11 H 1.6388 0.0826 0.4297 0.050 Uiso 1 1 calc R . .
C16 C 1.6366(2) 0.20380(17) 0.4586(2) 0.0357(7) Uani 1 1 d . . .
H10 H 1.7195 0.2208 0.4689 0.043 Uiso 1 1 calc R . .
C17 C 1.5635(2) 0.26021(17) 0.4664(2) 0.0350(7) Uani 1 1 d . . .
H9 H 1.5957 0.3166 0.4821 0.042 Uiso 1 1 calc R . .
C18 C 1.4420(2) 0.23467(16) 0.4512(2) 0.0300(7) Uani 1 1 d . . .
H8 H 1.3920 0.2742 0.4568 0.036 Uiso 1 1 calc R . .
C19 C 0.8121(2) 0.32575(14) 0.0744(2) 0.0218(6) Uani 1 1 d . . .
C20 C 0.7096(2) 0.37315(14) 0.0856(2) 0.0210(6) Uani 1 1 d . . .
C21 C 0.8134(2) 0.36295(14) 0.2811(2) 0.0216(6) Uani 1 1 d . . .
C22 C 0.9321(2) 0.35362(15) 0.4679(2) 0.0240(6) Uani 1 1 d . . .
C23 C 0.9593(2) 0.38765(18) 0.6069(2) 0.0403(8) Uani 1 1 d . . .
H23A H 1.0170 0.3580 0.6498 0.048 Uiso 1 1 calc R . .
H23B H 0.9969 0.4457 0.6080 0.048 Uiso 1 1 calc R . .
C24 C 0.8560(3) 0.3823(2) 0.6832(3) 0.0650(11) Uani 1 1 d . . .
H24A H 0.7963 0.4090 0.6396 0.098 Uiso 1 1 calc R . .
H24B H 0.8805 0.4096 0.7692 0.098 Uiso 1 1 calc R . .
H24C H 0.8231 0.3248 0.6913 0.098 Uiso 1 1 calc R . .
C25 C 0.5944(2) 0.31844(14) 0.0330(2) 0.0241(6) Uani 1 1 d . . .
C26 C 0.5134(2) 0.28524(15) 0.1137(3) 0.0288(7) Uani 1 1 d . . .
H36 H 0.5284 0.2976 0.2042 0.035 Uiso 1 1 calc R . .
C27 C 0.4104(2) 0.23399(16) 0.0641(3) 0.0369(7) Uani 1 1 d . . .
H35 H 0.3548 0.2121 0.1206 0.044 Uiso 1 1 calc R . .
C28 C 0.3882(2) 0.21475(16) -0.0671(3) 0.0406(8) Uani 1 1 d . . .
H34 H 0.3176 0.1798 -0.1010 0.049 Uiso 1 1 calc R . .
C29 C 0.4693(2) 0.24670(16) -0.1487(3) 0.0379(7) Uani 1 1 d . . .
H33 H 0.4540 0.2342 -0.2390 0.046 Uiso 1 1 calc R . .
C30 C 0.5733(2) 0.29707(15) -0.0991(2) 0.0314(7) Uani 1 1 d . . .
H32 H 0.6302 0.3170 -0.1554 0.038 Uiso 1 1 calc R . .
C31 C 0.7343(2) 0.45442(15) 0.0210(2) 0.0220(6) Uani 1 1 d . . .
C32 C 0.6474(2) 0.48508(15) -0.0504(2) 0.0273(6) Uani 1 1 d . . .
H30 H 0.5703 0.4539 -0.0651 0.033 Uiso 1 1 calc R . .
C33 C 0.6717(2) 0.56066(16) -0.1006(2) 0.0324(7) Uani 1 1 d . . .
H29 H 0.6116 0.5806 -0.1504 0.039 Uiso 1 1 calc R . .
C34 C 0.7826(2) 0.60712(16) -0.0787(3) 0.0350(7) Uani 1 1 d . . .
H28 H 0.7989 0.6592 -0.1126 0.042 Uiso 1 1 calc R . .
C35 C 0.8702(2) 0.57785(15) -0.0074(2) 0.0322(7) Uani 1 1 d . . .
H27 H 0.9469 0.6096 0.0081 0.039 Uiso 1 1 calc R . .
C36 C 0.8455(2) 0.50194(15) 0.0414(2) 0.0281(7) Uani 1 1 d . . .
H26 H 0.9062 0.4819 0.0899 0.034 Uiso 1 1 calc R . .
S1 S 0.60022(6) 0.56282(4) 0.38736(7) 0.03360(19) Uani 1 1 d . . .
O3 O 0.56004(14) 0.47499(10) 0.33492(16) 0.0347(5) Uani 1 1 d . . .
C37 C 0.7012(2) 0.60846(15) 0.2813(2) 0.0412(8) Uani 1 1 d . . .
H37A H 0.6600 0.6093 0.1956 0.062 Uiso 1 1 calc R . .
H37B H 0.7646 0.5767 0.2751 0.062 Uiso 1 1 calc R . .
H37C H 0.7344 0.6645 0.3148 0.062 Uiso 1 1 calc R . .
C38 C 0.7037(2) 0.55941(15) 0.5222(2) 0.0378(7) Uani 1 1 d . . .
H38A H 0.7605 0.5252 0.4980 0.057 Uiso 1 1 calc R . .
H38B H 0.6623 0.5363 0.5936 0.057 Uiso 1 1 calc R . .
H38C H 0.7452 0.6148 0.5493 0.057 Uiso 1 1 calc R . .
S2 S 1.32743(10) -0.03380(7) 0.05954(11) 0.0316(3) Uani 0.75 1 d P A 1
S3A S 1.4149(5) -0.0659(3) 0.1186(5) 0.0487(15) Uiso 0.15 1 d P B 2
S3B S 1.2943(9) -0.0706(6) 0.0731(10) 0.042(3) Uiso 0.10 1 d P C 3
O4 O 1.20627(19) -0.02364(13) 0.0084(2) 0.0295(6) Uani 0.75 1 d P A 1
O5 O 1.3728(8) 0.0138(5) 0.1178(8) 0.057(3) Uiso 0.25 1 d P B 2
C39 C 1.3619(7) -0.1064(6) -0.0528(10) 0.059(3) Uani 0.75 1 d P A 1
H39A H 1.3623 -0.0846 -0.1381 0.089 Uiso 0.75 1 calc PR A 1
H39B H 1.3030 -0.1564 -0.0565 0.089 Uiso 0.75 1 calc PR A 1
H39C H 1.4397 -0.1188 -0.0267 0.089 Uiso 0.75 1 calc PR A 1
C40 C 1.3086(4) -0.0995(3) 0.1886(4) 0.0402(12) Uani 0.75 1 d P A 1
H40A H 1.2610 -0.1521 0.1558 0.060 Uiso 0.75 1 calc PR A 1
H40B H 1.2688 -0.0743 0.2554 0.060 Uiso 0.75 1 calc PR A 1
H40C H 1.3857 -0.1081 0.2254 0.060 Uiso 0.75 1 calc PR A 1
C41 C 1.380(2) -0.1107(15) -0.046(2) 0.017(4) Uiso 0.25 1 d P B 2
H41A H 1.4243 -0.0757 -0.1044 0.026 Uiso 0.25 1 calc PR B 2
H41B H 1.2959 -0.1155 -0.0703 0.026 Uiso 0.25 1 calc PR B 2
H41C H 1.4023 -0.1650 -0.0519 0.026 Uiso 0.25 1 calc PR B 2
C42 C 1.3321(16) -0.1249(11) 0.2117(18) 0.065(7) Uiso 0.25 1 d P B 2
H42A H 1.2526 -0.1414 0.1683 0.098 Uiso 0.25 1 calc PR B 2
H42B H 1.3283 -0.0945 0.2940 0.098 Uiso 0.25 1 calc PR B 2
H42C H 1.3666 -0.1736 0.2275 0.098 Uiso 0.25 1 calc PR B 2
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'
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 Cu1 N4 179.27(10) . . ?
N8 Cu1 N5 87.21(9) . . ?
N4 Cu1 N5 92.12(9) . . ?
N8 Cu1 N1 93.23(9) . . ?
N4 Cu1 N1 87.43(9) . . ?
N5 Cu1 N1 178.89(9) . . ?
C1 N1 C3 104.3(2) . . ?
C1 N1 Cu1 130.70(16) . . ?
C3 N1 Cu1 124.74(17) . . ?
C3 N2 C2 106.0(2) . . ?
C3 N2 H2N 127.0 . . ?
C2 N2 H2N 127.0 . . ?
C4 N3 C3 127.1(2) . . ?
C4 N3 H3N 121.0(19) . . ?
C3 N3 H3N 111.8(19) . . ?
C4 N4 Cu1 133.9(2) . . ?
C4 N4 H4N 113.8(17) . . ?
Cu1 N4 H4N 112.4(16) . . ?
C19 N5 C21 106.6(2) . . ?
C19 N5 Cu1 130.55(16) . . ?
C21 N5 Cu1 122.67(16) . . ?
C21 N6 C20 111.9(2) . . ?
C21 N6 H6N 121.9(13) . . ?
C20 N6 H6N 125.4(13) . . ?
C21 N7 C22 120.1(2) . . ?
C22 N8 Cu1 132.46(19) . . ?
C22 N8 H8N 114.7(16) . . ?
Cu1 N8 H8N 112.8(16) . . ?
O1 C1 N1 127.4(2) . . ?
O1 C1 C2 123.9(2) . . ?
N1 C1 C2 108.7(2) . . ?
N2 C2 C13 109.3(2) . . ?
N2 C2 C7 111.6(2) . . ?
C13 C2 C7 110.9(2) . . ?
N2 C2 C1 102.68(19) . . ?
C13 C2 C1 113.4(2) . . ?
C7 C2 C1 108.7(2) . . ?
N2 C3 N3 118.2(2) . . ?
N2 C3 N1 118.4(2) . . ?
N3 C3 N1 123.3(2) . . ?
N4 C4 N3 122.1(2) . . ?
N4 C4 C5 123.1(2) . . ?
N3 C4 C5 114.7(2) . . ?
C4 C5 C6 113.7(2) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 118.4(3) . . ?
C12 C7 C2 119.6(2) . . ?
C8 C7 C2 122.0(2) . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H18 119.8 . . ?
C9 C8 H18 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H17 119.8 . . ?
C8 C9 H17 119.8 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H16 120.2 . . ?
C11 C10 H16 120.2 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H15 120.0 . . ?
C12 C11 H15 120.0 . . ?
C7 C12 C11 121.2(3) . . ?
C7 C12 H14 119.4 . . ?
C11 C12 H14 119.4 . . ?
C18 C13 C14 117.8(2) . . ?
C18 C13 C2 124.0(2) . . ?
C14 C13 C2 118.2(2) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H12 119.3 . . ?
C13 C14 H12 119.3 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H11 119.9 . . ?
C16 C15 H11 119.9 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H10 120.3 . . ?
C15 C16 H10 120.3 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H9 120.0 . . ?
C18 C17 H9 120.0 . . ?
C13 C18 C17 121.4(2) . . ?
C13 C18 H8 119.3 . . ?
C17 C18 H8 119.3 . . ?
O2 C19 N5 127.2(2) . . ?
O2 C19 C20 122.1(2) . . ?
N5 C19 C20 110.7(2) . . ?
N6 C20 C25 113.3(2) . . ?
N6 C20 C31 109.6(2) . . ?
C25 C20 C31 113.8(2) . . ?
N6 C20 C19 99.02(19) . . ?
C25 C20 C19 109.5(2) . . ?
C31 C20 C19 110.6(2) . . ?
N7 C21 N6 118.3(2) . . ?
N7 C21 N5 130.1(2) . . ?
N6 C21 N5 111.6(2) . . ?
N8 C22 N7 126.5(2) . . ?
N8 C22 C23 120.5(2) . . ?
N7 C22 C23 113.0(2) . . ?
C24 C23 C22 115.0(2) . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.9(2) . . ?
C26 C25 C20 121.5(2) . . ?
C30 C25 C20 119.4(2) . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H36 119.7 . . ?
C27 C26 H36 119.7 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H35 119.9 . . ?
C26 C27 H35 119.9 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H34 120.2 . . ?
C27 C28 H34 120.2 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H33 119.9 . . ?
C30 C29 H33 119.9 . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H32 119.9 . . ?
C25 C30 H32 119.9 . . ?
C36 C31 C32 118.1(2) . . ?
C36 C31 C20 119.2(2) . . ?
C32 C31 C20 122.6(2) . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H30 119.6 . . ?
C31 C32 H30 119.6 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H29 119.9 . . ?
C32 C33 H29 119.9 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H28 120.1 . . ?
C35 C34 H28 120.1 . . ?
C34 C35 C36 119.5(2) . . ?
C34 C35 H27 120.2 . . ?
C36 C35 H27 120.2 . . ?
C35 C36 C31 121.5(2) . . ?
C35 C36 H26 119.2 . . ?
C31 C36 H26 119.2 . . ?
O3 S1 C37 106.32(11) . . ?
O3 S1 C38 105.68(11) . . ?
C37 S1 C38 97.79(13) . . ?
S1 C37 H37A 109.5 . . ?
S1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
S1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S1 C38 H38A 109.5 . . ?
S1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 S2 C39 102.8(3) . . ?
O4 S2 C40 106.29(19) . . ?
C39 S2 C40 96.6(4) . . ?
O5 S3A C42 107.5(8) . . ?
O5 S3A C41 104.8(9) . . ?
C42 S3A C41 107.2(10) . . ?
S3A C41 H41A 109.5 . . ?
S3A C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S3A C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S3A C42 H42A 109.5 . . ?
S3A C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S3A C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 N8 1.921(2) . ?
Cu1 N4 1.928(2) . ?
Cu1 N5 2.0275(19) . ?
Cu1 N1 2.0303(19) . ?
O1 C1 1.231(3) . ?
O2 C19 1.232(3) . ?
N1 C1 1.364(3) . ?
N1 C3 1.393(3) . ?
N2 C3 1.296(3) . ?
N2 C2 1.464(3) . ?
N2 H2N 0.8800 . ?
N3 C4 1.349(3) . ?
N3 C3 1.370(3) . ?
N3 H3N 0.88(3) . ?
N4 C4 1.287(3) . ?
N4 H4N 0.81(2) . ?
N5 C19 1.367(3) . ?
N5 C21 1.388(3) . ?
N6 C21 1.342(3) . ?
N6 C20 1.447(3) . ?
N6 H6N 0.881(18) . ?
N7 C21 1.321(3) . ?
N7 C22 1.357(3) . ?
N8 C22 1.293(3) . ?
N8 H8N 0.82(2) . ?
C1 C2 1.549(3) . ?
C2 C13 1.530(3) . ?
C2 C7 1.532(3) . ?
C4 C5 1.497(3) . ?
C5 C6 1.511(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.375(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.394(3) . ?
C8 H18 0.9500 . ?
C9 C10 1.366(3) . ?
C9 H17 0.9500 . ?
C10 C11 1.378(3) . ?
C10 H16 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H15 0.9500 . ?
C12 H14 0.9500 . ?
C13 C18 1.373(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.375(3) . ?
C14 H12 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H11 0.9500 . ?
C16 C17 1.371(3) . ?
C16 H10 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H9 0.9500 . ?
C18 H8 0.9500 . ?
C19 C20 1.543(3) . ?
C20 C25 1.525(3) . ?
C20 C31 1.540(3) . ?
C22 C23 1.516(3) . ?
C23 C24 1.484(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.379(3) . ?
C25 C30 1.395(3) . ?
C26 C27 1.388(3) . ?
C26 H36 0.9500 . ?
C27 C28 1.381(3) . ?
C27 H35 0.9500 . ?
C28 C29 1.380(3) . ?
C28 H34 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H33 0.9500 . ?
C30 H32 0.9500 . ?
C31 C36 1.387(3) . ?
C31 C32 1.388(3) . ?
C32 C33 1.385(3) . ?
C32 H30 0.9500 . ?
C33 C34 1.378(3) . ?
C33 H29 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H28 0.9500 . ?
C35 C36 1.384(3) . ?
C35 H27 0.9500 . ?
C36 H26 0.9500 . ?
S1 O3 1.5147(17) . ?
S1 C37 1.783(3) . ?
S1 C38 1.783(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
S2 O4 1.501(2) . ?
S2 C39 1.755(10) . ?
S2 C40 1.787(5) . ?
S3A O5 1.491(9) . ?
S3A C42 1.665(19) . ?
S3A C41 1.82(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
N2 H2N O5 0.88 2.02 2.794(9) 146.8 .
N3 H3N O4 0.88(3) 1.93(3) 2.803(3) 172(3) .
N4 H4N O2 0.81(2) 2.01(2) 2.757(3) 153(2) .
N6 H6N O3 0.881(18) 1.940(19) 2.807(3) 167.6(19) .
N8 H8N O1 0.82(2) 2.05(2) 2.807(3) 152(2) .
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
N8 Cu1 N1 C1 -4.8(2) . . . . ?
N4 Cu1 N1 C1 175.5(2) . . . . ?
N5 Cu1 N1 C1 -118(4) . . . . ?
N8 Cu1 N1 C3 168.0(2) . . . . ?
N4 Cu1 N1 C3 -11.7(2) . . . . ?
N5 Cu1 N1 C3 54(4) . . . . ?
N8 Cu1 N4 C4 -145(8) . . . . ?
N5 Cu1 N4 C4 -169.2(3) . . . . ?
N1 Cu1 N4 C4 9.8(3) . . . . ?
N8 Cu1 N5 C19 178.9(2) . . . . ?
N4 Cu1 N5 C19 -1.4(2) . . . . ?
N1 Cu1 N5 C19 -67(4) . . . . ?
N8 Cu1 N5 C21 -7.08(19) . . . . ?
N4 Cu1 N5 C21 172.62(19) . . . . ?
N1 Cu1 N5 C21 107(4) . . . . ?
N4 Cu1 N8 C22 -25(8) . . . . ?
N5 Cu1 N8 C22 -1.2(3) . . . . ?
N1 Cu1 N8 C22 179.8(3) . . . . ?
C3 N1 C1 O1 -179.1(2) . . . . ?
Cu1 N1 C1 O1 -5.1(4) . . . . ?
C3 N1 C1 C2 -0.2(3) . . . . ?
Cu1 N1 C1 C2 173.75(16) . . . . ?
C3 N2 C2 C13 -120.1(2) . . . . ?
C3 N2 C2 C7 116.9(2) . . . . ?
C3 N2 C2 C1 0.6(3) . . . . ?
O1 C1 C2 N2 178.7(2) . . . . ?
N1 C1 C2 N2 -0.3(3) . . . . ?
O1 C1 C2 C13 -63.5(3) . . . . ?
N1 C1 C2 C13 117.5(2) . . . . ?
O1 C1 C2 C7 60.4(3) . . . . ?
N1 C1 C2 C7 -118.6(2) . . . . ?
C2 N2 C3 N3 176.9(2) . . . . ?
C2 N2 C3 N1 -0.8(3) . . . . ?
C4 N3 C3 N2 -175.2(2) . . . . ?
C4 N3 C3 N1 2.4(4) . . . . ?
C1 N1 C3 N2 0.6(3) . . . . ?
Cu1 N1 C3 N2 -173.75(17) . . . . ?
C1 N1 C3 N3 -176.9(2) . . . . ?
Cu1 N1 C3 N3 8.7(3) . . . . ?
Cu1 N4 C4 N3 -3.1(4) . . . . ?
Cu1 N4 C4 C5 176.07(19) . . . . ?
C3 N3 C4 N4 -5.9(4) . . . . ?
C3 N3 C4 C5 174.9(2) . . . . ?
N4 C4 C5 C6 42.8(4) . . . . ?
N3 C4 C5 C6 -137.9(2) . . . . ?
N2 C2 C7 C12 168.5(2) . . . . ?
C13 C2 C7 C12 46.4(3) . . . . ?
C1 C2 C7 C12 -79.0(3) . . . . ?
N2 C2 C7 C8 -14.2(3) . . . . ?
C13 C2 C7 C8 -136.3(2) . . . . ?
C1 C2 C7 C8 98.3(3) . . . . ?
C12 C7 C8 C9 -1.1(4) . . . . ?
C2 C7 C8 C9 -178.4(2) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C8 C7 C12 C11 0.7(4) . . . . ?
C2 C7 C12 C11 178.1(2) . . . . ?
C10 C11 C12 C7 -0.4(4) . . . . ?
N2 C2 C13 C18 112.4(3) . . . . ?
C7 C2 C13 C18 -124.2(3) . . . . ?
C1 C2 C13 C18 -1.5(4) . . . . ?
N2 C2 C13 C14 -66.0(3) . . . . ?
C7 C2 C13 C14 57.4(3) . . . . ?
C1 C2 C13 C14 -179.9(2) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C2 C13 C14 C15 178.1(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C2 C13 C18 C17 -178.2(2) . . . . ?
C16 C17 C18 C13 0.0(4) . . . . ?
C21 N5 C19 O2 177.2(2) . . . . ?
Cu1 N5 C19 O2 -8.1(4) . . . . ?
C21 N5 C19 C20 -2.0(3) . . . . ?
Cu1 N5 C19 C20 172.74(15) . . . . ?
C21 N6 C20 C25 120.0(2) . . . . ?
C21 N6 C20 C31 -111.7(2) . . . . ?
C21 N6 C20 C19 4.1(3) . . . . ?
O2 C19 C20 N6 179.6(2) . . . . ?
N5 C19 C20 N6 -1.1(2) . . . . ?
O2 C19 C20 C25 60.9(3) . . . . ?
N5 C19 C20 C25 -119.9(2) . . . . ?
O2 C19 C20 C31 -65.4(3) . . . . ?
N5 C19 C20 C31 113.8(2) . . . . ?
C22 N7 C21 N6 177.1(2) . . . . ?
C22 N7 C21 N5 -5.1(4) . . . . ?
C20 N6 C21 N7 172.3(2) . . . . ?
C20 N6 C21 N5 -5.9(3) . . . . ?
C19 N5 C21 N7 -173.1(3) . . . . ?
Cu1 N5 C21 N7 11.7(4) . . . . ?
C19 N5 C21 N6 4.8(3) . . . . ?
Cu1 N5 C21 N6 -170.47(15) . . . . ?
Cu1 N8 C22 N7 7.6(4) . . . . ?
Cu1 N8 C22 C23 -172.23(19) . . . . ?
C21 N7 C22 N8 -5.2(4) . . . . ?
C21 N7 C22 C23 174.7(2) . . . . ?
N8 C22 C23 C24 -130.7(3) . . . . ?
N7 C22 C23 C24 49.4(3) . . . . ?
N6 C20 C25 C26 -3.3(3) . . . . ?
C31 C20 C25 C26 -129.4(2) . . . . ?
C19 C20 C25 C26 106.2(3) . . . . ?
N6 C20 C25 C30 -179.2(2) . . . . ?
C31 C20 C25 C30 54.8(3) . . . . ?
C19 C20 C25 C30 -69.7(3) . . . . ?
C30 C25 C26 C27 -2.6(4) . . . . ?
C20 C25 C26 C27 -178.4(2) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C25 -2.6(4) . . . . ?
C26 C25 C30 C29 3.5(4) . . . . ?
C20 C25 C30 C29 179.4(2) . . . . ?
N6 C20 C31 C36 64.7(3) . . . . ?
C25 C20 C31 C36 -167.2(2) . . . . ?
C19 C20 C31 C36 -43.4(3) . . . . ?
N6 C20 C31 C32 -110.9(3) . . . . ?
C25 C20 C31 C32 17.1(3) . . . . ?
C19 C20 C31 C32 140.9(2) . . . . ?
C36 C31 C32 C33 0.5(4) . . . . ?
C20 C31 C32 C33 176.2(2) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
C20 C31 C36 C35 -175.7(2) . . . . ?
