#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/52/7105284.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_7105284
loop_
_publ_author_name
'Seko, Hiroyuki'
'Tsuge, Kiyoshi'
'Igashira-Kamiyama, Asako'
'Kawamoto, Tatsuya'
'Konno, Takumi'
_publ_section_title
;
 Autoxidation of thiol-containing amino acid to its disulfide
 derivative that links two copper(II) centers: the important role of
 auxiliary ligand.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1962
_journal_page_last               1964
_journal_paper_doi               10.1039/b913989c
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C26 H27.5 Cl2 Cu2 N6 O12.75 S2'
_chemical_formula_weight         890.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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                97.466(3)
_cell_angle_beta                 100.634(4)
_cell_angle_gamma                99.365(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2122(16)
_cell_length_b                   10.0610(17)
_cell_length_c                   19.077(3)
_cell_measurement_reflns_used    7280
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1691.2(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16722
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.7387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             903
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12563
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.0916
_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)+(0.1734P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.3127
_reflns_number_gt                5148
_reflns_number_total             12563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913989c.txt
_cod_data_source_block           '_Cu-bpy-cystine'
_cod_original_formula_sum        'C26 H27.50 Cl2 Cu2 N6 O12.75 S2'
_cod_database_code               7105284
loop_
_symmetry_equiv_pos_as_xyz
'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 0.7415(2) 0.49318(18) 0.72479(11) 0.0623(6) Uani 1 1 d . . .
Cu2 Cu -0.0949(2) 0.82885(18) 0.27269(10) 0.0589(6) Uani 1 1 d . . .
N1 N 0.6663(18) 0.6164(15) 0.6584(8) 0.075(5) Uani 1 1 d . . .
H1 H 0.7198 0.7042 0.6737 0.090 Uiso 1 1 calc R . .
H2 H 0.6775 0.5874 0.6123 0.090 Uiso 1 1 calc R . .
O1 O 0.5275(14) 0.4089(12) 0.7112(6) 0.066(3) Uani 1 1 d . . .
N2 N -0.0219(14) 0.7707(14) 0.3667(7) 0.058(4) Uani 1 1 d . . .
H3 H -0.0164 0.8392 0.4045 0.070 Uiso 1 1 calc R . .
H4 H -0.0857 0.6942 0.3722 0.070 Uiso 1 1 calc R . .
O2 O 0.0683(13) 0.7581(10) 0.2413(6) 0.058(3) Uani 1 1 d . . .
C1 C 0.5065(17) 0.6123(18) 0.6591(9) 0.083(6) Uani 1 1 d D . .
H5 H 0.5056 0.6808 0.7019 0.099 Uiso 1 1 calc R . .
C2 C 0.404(2) 0.6526(15) 0.5944(9) 0.088(7) Uani 1 1 d D . .
H6 H 0.4527 0.7405 0.5834 0.106 Uiso 1 1 calc R . .
H7 H 0.3067 0.6639 0.6067 0.106 Uiso 1 1 calc R . .
S1 S 0.3745(6) 0.5219(5) 0.5179(3) 0.0790(14) Uani 1 1 d . . .
C3 C 0.1367(18) 0.7391(16) 0.3642(9) 0.063(5) Uani 1 1 d D . .
H8 H 0.2098 0.8241 0.3893 0.076 Uiso 1 1 calc R . .
C4 C 0.1709(17) 0.6268(15) 0.4097(9) 0.065(4) Uani 1 1 d D . .
H9 H 0.1172 0.5367 0.3819 0.078 Uiso 1 1 calc R . .
H10 H 0.1316 0.6419 0.4544 0.078 Uiso 1 1 calc R . .
S2 S 0.3630(6) 0.6239(6) 0.4331(3) 0.0802(14) Uani 1 1 d . . .
C5 C 0.439(2) 0.4769(16) 0.6758(9) 0.065(5) Uani 1 1 d . . .
O3 O 0.2967(13) 0.4353(12) 0.6607(7) 0.070(3) Uani 1 1 d . . .
C6 C 0.1618(18) 0.7158(15) 0.2897(9) 0.054(4) Uani 1 1 d . . .
O4 O 0.2691(13) 0.6665(12) 0.2800(6) 0.068(3) Uani 1 1 d . . .
N3 N 0.9558(9) 0.5799(9) 0.7507(6) 0.066(4) Uani 1 1 d G . .
C7 C 1.0271(12) 0.6761(11) 0.7158(6) 0.091(7) Uani 1 1 d G . .
H11 H 0.9706 0.7081 0.6768 0.109 Uiso 1 1 calc R . .
C8 C 1.1810(12) 0.7255(12) 0.7381(7) 0.075(5) Uani 1 1 d G . .
H12 H 1.2297 0.7912 0.7142 0.090 Uiso 1 1 calc R . .
C9 C 1.2637(9) 0.6787(13) 0.7952(7) 0.106(8) Uani 1 1 d G . .
H13 H 1.3689 0.7124 0.8103 0.127 Uiso 1 1 calc R . .
C10 C 1.1924(11) 0.5825(13) 0.8300(6) 0.079(6) Uani 1 1 d G . .
H14 H 1.2489 0.5505 0.8690 0.095 Uiso 1 1 calc R . .
C11 C 1.0384(12) 0.5331(10) 0.8078(6) 0.067(5) Uani 1 1 d G . .
N4 N 0.8020(11) 0.4013(10) 0.8086(5) 0.063(4) Uani 1 1 d G . .
C12 C 0.7045(11) 0.3105(13) 0.8356(6) 0.092(7) Uani 1 1 d G . .
H15 H 0.6007 0.2873 0.8131 0.111 Uiso 1 1 calc R . .
C13 C 0.7588(16) 0.2536(15) 0.8954(7) 0.123(10) Uani 1 1 d G . .
H16 H 0.6922 0.1915 0.9138 0.147 Uiso 1 1 calc R . .
C14 C 0.9107(17) 0.2875(14) 0.9282(6) 0.129(11) Uani 1 1 d G . .
H17 H 0.9478 0.2486 0.9691 0.154 Uiso 1 1 calc R . .
C15 C 1.0082(11) 0.3783(14) 0.9013(6) 0.076(6) Uani 1 1 d G . .
H18 H 1.1120 0.4015 0.9237 0.091 Uiso 1 1 calc R . .
C16 C 0.9539(11) 0.4352(12) 0.8415(6) 0.072(5) Uani 1 1 d G . .
N5 N -0.2745(8) 0.8974(8) 0.2942(5) 0.053(3) Uani 1 1 d G . .
C17 C -0.3393(12) 0.8824(10) 0.3537(5) 0.065(5) Uani 1 1 d G . .
H19 H -0.2907 0.8439 0.3923 0.078 Uiso 1 1 calc R . .
C18 C -0.4751(12) 0.9237(13) 0.3567(6) 0.074(5) Uani 1 1 d G . .
H20 H -0.5194 0.9135 0.3974 0.089 Uiso 1 1 calc R . .
C19 C -0.5462(10) 0.9801(12) 0.3002(7) 0.084(6) Uani 1 1 d G . .
H21 H -0.6391 1.0083 0.3022 0.101 Uiso 1 1 calc R . .
C20 C -0.4815(11) 0.9951(11) 0.2407(6) 0.073(5) Uani 1 1 d G . .
H22 H -0.5301 1.0336 0.2020 0.087 Uiso 1 1 calc R . .
C21 C -0.3456(11) 0.9538(10) 0.2377(5) 0.049(4) Uani 1 1 d G . .
N6 N -0.1390(11) 0.9154(9) 0.1866(4) 0.069(4) Uani 1 1 d G . .
C22 C -0.0517(11) 0.9273(11) 0.1348(5) 0.082(6) Uani 1 1 d G . .
H23 H 0.0412 0.8962 0.1408 0.098 Uiso 1 1 calc R . .
C23 C -0.1001(13) 0.9848(13) 0.0744(5) 0.084(6) Uani 1 1 d G . .
H24 H -0.0403 0.9930 0.0390 0.101 Uiso 1 1 calc R . .
C24 C -0.2359(14) 1.0304(12) 0.0657(5) 0.087(6) Uani 1 1 d G . .
H25 H -0.2690 1.0697 0.0244 0.104 Uiso 1 1 calc R . .
C25 C -0.3233(11) 1.0184(12) 0.1175(6) 0.066(5) Uani 1 1 d G . .
H26 H -0.4161 1.0495 0.1116 0.079 Uiso 1 1 calc R . .
C26 C -0.2749(11) 0.9609(11) 0.1780(5) 0.056(4) Uani 1 1 d G . .
Cu3 Cu 1.1650(2) 0.2213(2) 0.63820(11) 0.0652(6) Uani 1 1 d . . .
Cu4 Cu 0.3063(2) 0.54816(18) 0.17042(11) 0.0607(6) Uani 1 1 d . . .
N7 N 1.0746(18) 0.2623(19) 0.5438(8) 0.091(6) Uani 1 1 d . . .
H27 H 1.1480 0.3133 0.5263 0.109 Uiso 1 1 calc R . .
H28 H 1.0391 0.1816 0.5119 0.109 Uiso 1 1 calc R . .
O5 O 0.9876(13) 0.2760(13) 0.6666(7) 0.070(3) Uani 1 1 d . . .
N8 N 0.3644(16) 0.4228(13) 0.2367(8) 0.065(4) Uani 1 1 d . . .
H29 H 0.2922 0.4043 0.2634 0.078 Uiso 1 1 calc R . .
H30 H 0.3735 0.3418 0.2109 0.078 Uiso 1 1 calc R . .
O6 O 0.5182(13) 0.6118(11) 0.1870(7) 0.066(3) Uani 1 1 d . B .
C27 C 0.9554(18) 0.334(2) 0.5462(8) 0.069(5) Uani 1 1 d D . .
H31 H 0.9967 0.4328 0.5474 0.083 Uiso 1 1 calc R . .
C28 C 0.826(2) 0.286(2) 0.4782(10) 0.105(7) Uiso 1 1 d D B .
H32 H 0.7741 0.1923 0.4780 0.125 Uiso 1 1 calc R . .
H33 H 0.8673 0.2878 0.4337 0.125 Uiso 1 1 calc R . .
S3 S 0.6969(8) 0.4046(7) 0.4820(3) 0.104(2) Uani 1 1 d . . .
C29 C 0.5052(18) 0.4866(14) 0.2836(9) 0.062(4) Uani 1 1 d D B .
H34 H 0.4866 0.5501 0.3244 0.075 Uiso 1 1 calc R . .
C30 C 0.601(2) 0.388(2) 0.3145(11) 0.094(6) Uiso 1 1 d D . .
H35 H 0.6602 0.3546 0.2798 0.113 Uiso 0.70 1 calc PR A 1
H36 H 0.5381 0.3091 0.3271 0.113 Uiso 0.70 1 calc PR A 1
H37 H 0.7074 0.4369 0.3275 0.113 Uiso 0.30 1 calc PR A 2
H38 H 0.5946 0.3114 0.2751 0.113 Uiso 0.30 1 calc PR A 2
S4 S 0.7259(9) 0.4964(8) 0.3962(4) 0.084(2) Uani 0.70 1 d P B 1
S5 S 0.5605(17) 0.318(2) 0.3896(10) 0.103(6) Uani 0.30 1 d P B 2
C31 C 0.912(2) 0.3195(19) 0.6203(9) 0.062(5) Uani 1 1 d . . .
O7 O 0.7912(14) 0.3602(13) 0.6304(6) 0.072(4) Uani 1 1 d . . .
C32 C 0.599(2) 0.5736(17) 0.2359(10) 0.060(4) Uani 1 1 d . . .
H39 H 0.6074 0.4897 0.2037 0.072 Uiso 1 1 calc R B .
O8 O 0.7358(13) 0.6051(10) 0.2584(6) 0.058(3) Uani 1 1 d . B .
N9 N 1.3331(11) 0.1374(10) 0.6120(6) 0.079(5) Uani 1 1 d G . .
C33 C 1.3796(14) 0.1410(12) 0.5468(6) 0.102(8) Uani 1 1 d G . .
H40 H 1.3213 0.1734 0.5086 0.122 Uiso 1 1 calc R . .
C34 C 1.5113(17) 0.0969(15) 0.5377(8) 0.100(8) Uani 1 1 d G . .
H41 H 1.5431 0.0994 0.4932 0.120 Uiso 1 1 calc R . .
C35 C 1.5965(13) 0.0494(15) 0.5937(10) 0.118(9) Uani 1 1 d G . .
H42 H 1.6866 0.0193 0.5875 0.142 Uiso 1 1 calc R . .
C36 C 1.5500(14) 0.0459(14) 0.6589(9) 0.091(7) Uani 1 1 d G . .
H43 H 1.6083 0.0134 0.6971 0.110 Uiso 1 1 calc R . .
C37 C 1.4183(14) 0.0899(12) 0.6680(6) 0.069(5) Uani 1 1 d G . .
N10 N 1.2231(12) 0.1512(10) 0.7264(5) 0.065(4) Uani 1 1 d G . .
C38 C 1.1514(12) 0.1514(13) 0.7845(6) 0.088(6) Uani 1 1 d G . .
H44 H 1.0632 0.1894 0.7832 0.106 Uiso 1 1 calc R . .
C39 C 1.2088(17) 0.0962(15) 0.8443(5) 0.090(7) Uani 1 1 d G . .
H45 H 1.1599 0.0963 0.8840 0.108 Uiso 1 1 calc R . .
C40 C 1.3379(17) 0.0406(13) 0.8462(6) 0.108(9) Uani 1 1 d G . .
H46 H 1.3771 0.0029 0.8871 0.130 Uiso 1 1 calc R . .
C41 C 1.4095(13) 0.0404(14) 0.7881(8) 0.093(7) Uani 1 1 d G . .
H47 H 1.4977 0.0024 0.7893 0.112 Uiso 1 1 calc R . .
C42 C 1.3521(12) 0.0957(12) 0.7282(7) 0.077(6) Uani 1 1 d G . .
N11 N 0.0870(8) 0.4856(9) 0.1397(5) 0.058(4) Uani 1 1 d G . .
C43 C 0.0004(11) 0.3947(9) 0.1717(5) 0.075(5) Uani 1 1 d G . .
H48 H 0.0479 0.3457 0.2056 0.090 Uiso 1 1 calc R . .
C44 C -0.1557(11) 0.3755(11) 0.1540(7) 0.076(5) Uani 1 1 d G . .
H49 H -0.2148 0.3133 0.1758 0.091 Uiso 1 1 calc R . .
C45 C -0.2252(8) 0.4471(13) 0.1043(7) 0.084(6) Uani 1 1 d G . .
H50 H -0.3318 0.4340 0.0922 0.100 Uiso 1 1 calc R . .
C46 C -0.1386(11) 0.5381(12) 0.0723(6) 0.069(5) Uani 1 1 d G . .
H51 H -0.1861 0.5871 0.0384 0.083 Uiso 1 1 calc R . .
C47 C 0.0175(11) 0.5573(10) 0.0900(5) 0.061(4) Uani 1 1 d G . .
N12 N 0.2665(12) 0.6540(9) 0.0933(5) 0.062(4) Uani 1 1 d G . .
C48 C 0.3763(9) 0.7373(11) 0.0692(6) 0.075(6) Uani 1 1 d G . .
H52 H 0.4796 0.7453 0.0908 0.090 Uiso 1 1 calc R . .
C49 C 0.3352(12) 0.8087(12) 0.0134(6) 0.078(5) Uani 1 1 d G . .
H53 H 0.4102 0.8656 -0.0031 0.093 Uiso 1 1 calc R . .
C50 C 0.1842(13) 0.7969(12) -0.0183(6) 0.086(6) Uani 1 1 d G . .
H54 H 0.1560 0.8457 -0.0565 0.104 Uiso 1 1 calc R . .
C51 C 0.0743(10) 0.7136(13) 0.0058(6) 0.072(5) Uani 1 1 d G . .
H55 H -0.0289 0.7056 -0.0159 0.086 Uiso 1 1 calc R . .
C52 C 0.1155(10) 0.6422(11) 0.0616(6) 0.063(5) Uani 1 1 d G . .
Cl1 Cl 0.1043(6) 0.1801(5) 0.3373(3) 0.0728(13) Uani 1 1 d . . .
O9 O 0.091(2) 0.0628(15) 0.3647(11) 0.154(7) Uani 1 1 d . . .
O10 O 0.191(3) 0.2819(19) 0.3906(9) 0.156(8) Uani 1 1 d . . .
O11 O -0.043(2) 0.200(2) 0.3123(13) 0.169(9) Uani 1 1 d . . .
O12 O 0.174(2) 0.1758(19) 0.2797(9) 0.129(6) Uani 1 1 d . . .
Cl2 Cl 0.3394(6) 0.2142(5) 0.0528(3) 0.0813(15) Uani 1 1 d . . .
O13 O 0.383(3) 0.189(2) 0.1233(8) 0.178(10) Uani 1 1 d . . .
O14 O 0.4484(16) 0.1754(17) 0.0114(7) 0.104(5) Uani 1 1 d . . .
O15 O 0.202(2) 0.142(3) 0.0193(10) 0.180(11) Uani 1 1 d . . .
O16 O 0.327(2) 0.3495(13) 0.0521(8) 0.122(6) Uani 1 1 d . . .
Cl3 Cl 0.9484(7) 0.8642(5) 0.5582(3) 0.0801(15) Uani 1 1 d D . .
O17 O 1.042(3) 0.767(3) 0.5547(18) 0.196(14) Uiso 0.70 1 d PD C 3
O18 O 0.992(2) 0.9562(19) 0.6251(9) 0.108(7) Uiso 0.70 1 d PD C 3
O19 O 0.954(3) 0.935(2) 0.4992(9) 0.107(7) Uiso 0.70 1 d PD C 3
O20 O 0.7984(19) 0.798(2) 0.5503(13) 0.133(8) Uiso 0.70 1 d PD C 3
O21 O 0.876(4) 0.724(2) 0.5399(19) 0.087(13) Uiso 0.30 1 d PD C 4
O22 O 0.880(5) 0.942(4) 0.5097(18) 0.097(15) Uiso 0.30 1 d PD C 4
O23 O 1.103(2) 0.870(6) 0.564(3) 0.20(4) Uiso 0.30 1 d PD C 4
O24 O 0.908(4) 0.894(3) 0.6276(11) 0.066(10) Uiso 0.30 1 d PD C 4
Cl4 Cl 0.7415(10) 0.8376(9) 0.8531(5) 0.070(2) Uiso 0.50 1 d PD . .
O25 O 0.719(3) 0.878(3) 0.7820(11) 0.096(9) Uiso 0.50 1 d PD . .
O26 O 0.6243(19) 0.8896(18) 0.8885(10) 0.133(6) Uiso 1 1 d D . .
O27 O 0.8757(17) 0.8928(18) 0.8985(10) 0.134(6) Uiso 1 1 d D . .
O28 O 0.681(3) 0.6874(17) 0.8274(11) 0.193(10) Uiso 1 1 d D . .
Cl5 Cl 0.7187(11) 0.7945(10) 0.8869(5) 0.083(3) Uiso 0.50 1 d PD . .
O29 O 0.702(5) 0.715(3) 0.9448(16) 0.154(14) Uiso 0.50 1 d PD . .
O30 O 0.801(4) 0.906(3) 0.7284(17) 0.115(10) Uiso 0.50 1 d P . .
O31 O 0.449(4) 0.499(3) 0.9547(19) 0.111(10) Uiso 0.50 1 d P . .
O32 O 0.492(5) 0.447(4) 0.924(2) 0.145(14) Uiso 0.50 1 d P . .
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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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 O1 173.2(5) . . ?
N3 Cu1 N4 81.9(4) . . ?
O1 Cu1 N4 92.9(5) . . ?
N3 Cu1 N1 99.1(6) . . ?
O1 Cu1 N1 84.9(6) . . ?
N4 Cu1 N1 166.1(6) . . ?
N3 Cu1 O7 88.5(5) . . ?
O1 Cu1 O7 97.0(5) . . ?
N4 Cu1 O7 104.0(5) . . ?
N1 Cu1 O7 89.9(5) . . ?
O2 Cu2 N6 92.8(4) . . ?
O2 Cu2 N5 174.0(4) . . ?
N6 Cu2 N5 82.5(4) . . ?
O2 Cu2 N2 85.9(5) . . ?
N6 Cu2 N2 169.8(5) . . ?
N5 Cu2 N2 99.4(4) . . ?
C1 N1 Cu1 107.7(9) . . ?
C5 O1 Cu1 112.5(11) . . ?
C3 N2 Cu2 106.0(8) . . ?
C6 O2 Cu2 117.1(11) . . ?
N1 C1 C5 109.7(14) . . ?
N1 C1 C2 119.0(15) . . ?
C5 C1 C2 111.3(13) . . ?
C1 C2 S1 108.9(12) . . ?
C2 S1 S2 104.0(5) . . ?
C6 C3 C4 115.3(14) . . ?
C6 C3 N2 112.4(12) . . ?
C4 C3 N2 110.9(12) . . ?
C3 C4 S2 113.1(10) . . ?
C4 S2 S1 102.5(5) . . ?
O3 C5 O1 121.0(15) . . ?
O3 C5 C1 120.6(14) . . ?
O1 C5 C1 118.2(16) . . ?
C5 O3 Cu3 129.1(10) . 1_455 ?
O4 C6 O2 126.6(16) . . ?
O4 C6 C3 117.8(13) . . ?
O2 C6 C3 115.4(15) . . ?
C6 O4 Cu4 127.9(10) . . ?
C7 N3 C11 120.0 . . ?
C7 N3 Cu1 125.9(6) . . ?
C11 N3 Cu1 114.1(6) . . ?
N3 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 N3 120.0 . . ?
C10 C11 C16 124.1(8) . . ?
N3 C11 C16 115.9(8) . . ?
C12 N4 C16 120.0 . . ?
C12 N4 Cu1 124.8(6) . . ?
C16 N4 Cu1 115.2(6) . . ?
N4 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 N4 120.0 . . ?
C15 C16 C11 127.1(8) . . ?
N4 C16 C11 112.8(8) . . ?
C17 N5 C21 120.0 . . ?
C17 N5 Cu2 127.4(5) . . ?
C21 N5 Cu2 112.3(5) . . ?
C18 C17 N5 120.0 . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C20 C21 N5 120.0 . . ?
C20 C21 C26 123.6(7) . . ?
N5 C21 C26 116.4(7) . . ?
C22 N6 C26 120.0 . . ?
C22 N6 Cu2 125.9(5) . . ?
C26 N6 Cu2 114.0(5) . . ?
C23 C22 N6 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 N6 120.0 . . ?
C25 C26 C21 125.7(7) . . ?
N6 C26 C21 114.0(7) . . ?
N10 Cu3 O5 93.1(5) . . ?
N10 Cu3 N7 169.1(6) . . ?
O5 Cu3 N7 83.4(6) . . ?
N10 Cu3 N9 81.9(5) . . ?
O5 Cu3 N9 171.3(5) . . ?
N7 Cu3 N9 100.1(7) . . ?
N10 Cu3 O3 104.0(4) . 1_655 ?
O5 Cu3 O3 93.6(5) . 1_655 ?
N7 Cu3 O3 86.5(6) . 1_655 ?
N9 Cu3 O3 94.5(4) . 1_655 ?
O6 Cu4 N12 92.6(5) . . ?
O6 Cu4 N8 83.2(5) . . ?
N12 Cu4 N8 169.7(6) . . ?
O6 Cu4 N11 172.3(5) . . ?
N12 Cu4 N11 80.7(4) . . ?
N8 Cu4 N11 102.7(5) . . ?
O6 Cu4 O4 96.9(5) . . ?
N12 Cu4 O4 109.8(4) . . ?
N8 Cu4 O4 80.1(5) . . ?
N11 Cu4 O4 89.0(4) . . ?
C27 N7 Cu3 113.5(11) . . ?
C31 O5 Cu3 113.0(12) . . ?
C29 N8 Cu4 108.2(9) . . ?
C32 O6 Cu4 118.3(12) . . ?
N7 C27 C28 112.0(15) . . ?
N7 C27 C31 105.2(13) . . ?
C28 C27 C31 116.4(16) . . ?
C27 C28 S3 107.0(13) . . ?
C28 S3 S5 95.1(8) . . ?
C28 S3 S4 100.4(8) . . ?
S5 S3 S4 64.5(6) . . ?
N8 C29 C30 115.2(14) . . ?
N8 C29 C32 106.3(13) . . ?
C30 C29 C32 107.8(14) . . ?
C29 C30 S5 118.8(16) . . ?
C29 C30 S4 102.7(13) . . ?
S5 C30 S4 72.4(11) . . ?
C30 S4 S3 107.9(8) . . ?
C30 S5 S3 114.5(13) . . ?
O5 C31 O7 120.9(16) . . ?
O5 C31 C27 122.7(17) . . ?
O7 C31 C27 116.4(15) . . ?
C31 O7 Cu1 131.7(11) . . ?
O8 C32 O6 129.8(17) . . ?
O8 C32 C29 116.6(15) . . ?
O6 C32 C29 112.9(15) . . ?
C33 N9 C37 120.0 . . ?
C33 N9 Cu3 124.5(7) . . ?
C37 N9 Cu3 114.9(7) . . ?
C34 C33 N9 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 N9 120.0 . . ?
C36 C37 C42 129.4(10) . . ?
N9 C37 C42 110.6(10) . . ?
C38 N10 C42 120.0 . . ?
C38 N10 Cu3 127.5(6) . . ?
C42 N10 Cu3 112.5(6) . . ?
C39 C38 N10 120.0 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 N10 120.0 . . ?
C41 C42 C37 120.6(9) . . ?
N10 C42 C37 119.3(9) . . ?
C43 N11 C47 120.0 . . ?
C43 N11 Cu4 125.0(5) . . ?
C47 N11 Cu4 114.2(5) . . ?
N11 C43 C44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C52 C47 C46 125.7(8) . . ?
C52 C47 N11 114.3(8) . . ?
C46 C47 N11 120.0 . . ?
C48 N12 C52 120.0 . . ?
C48 N12 Cu4 124.8(6) . . ?
C52 N12 Cu4 115.2(6) . . ?
N12 C48 C49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C47 C52 C51 125.3(8) . . ?
C47 C52 N12 114.7(8) . . ?
C51 C52 N12 120.0 . . ?
O9 Cl1 O10 108.0(12) . . ?
O9 Cl1 O12 113.4(13) . . ?
O10 Cl1 O12 107.1(13) . . ?
O9 Cl1 O11 106.5(13) . . ?
O10 Cl1 O11 114.5(15) . . ?
O12 Cl1 O11 107.5(13) . . ?
O15 Cl2 O16 104.5(15) . . ?
O15 Cl2 O13 112.7(14) . . ?
O16 Cl2 O13 111.6(11) . . ?
O15 Cl2 O14 108.2(13) . . ?
O16 Cl2 O14 111.5(11) . . ?
O13 Cl2 O14 108.3(11) . . ?
O23 Cl3 O20 155(3) . . ?
O23 Cl3 O22 117(2) . . ?
O20 Cl3 O22 82(2) . . ?
O23 Cl3 O19 87(2) . . ?
O20 Cl3 O19 107.0(13) . . ?
O22 Cl3 O19 30.9(18) . . ?
O23 Cl3 O17 45(2) . . ?
O20 Cl3 O17 110.0(16) . . ?
O22 Cl3 O17 136(2) . . ?
O19 Cl3 O17 108.3(16) . . ?
O23 Cl3 O21 108(2) . . ?
O20 Cl3 O21 47.3(17) . . ?
O22 Cl3 O21 111(2) . . ?
O19 Cl3 O21 115.4(18) . . ?
O17 Cl3 O21 63.2(19) . . ?
O23 Cl3 O18 85(3) . . ?
O20 Cl3 O18 108.8(13) . . ?
O22 Cl3 O18 103.4(19) . . ?
O19 Cl3 O18 111.1(12) . . ?
O17 Cl3 O18 111.6(15) . . ?
O21 Cl3 O18 132.3(17) . . ?
O23 Cl3 O24 113(2) . . ?
O20 Cl3 O24 73.1(17) . . ?
O22 Cl3 O24 109.5(19) . . ?
O19 Cl3 O24 134.0(17) . . ?
O17 Cl3 O24 115(2) . . ?
O21 Cl3 O24 98.3(18) . . ?
O18 Cl3 O24 37.5(15) . . ?
Cl5 Cl4 O27 87.4(10) . . ?
Cl5 Cl4 O25 156.2(16) . . ?
O27 Cl4 O25 116.5(16) . . ?
Cl5 Cl4 O26 66.0(9) . . ?
O27 Cl4 O26 105.8(12) . . ?
O25 Cl4 O26 105.3(15) . . ?
Cl5 Cl4 O28 66.8(9) . . ?
O27 Cl4 O28 125.7(14) . . ?
O25 Cl4 O28 96.3(15) . . ?
O26 Cl4 O28 105.4(14) . . ?
O30 O25 Cl4 139(3) . . ?
Cl5 O26 Cl4 34.3(6) . . ?
Cl4 O27 Cl5 33.1(6) . . ?
Cl5 O28 Cl4 34.2(6) . . ?
Cl4 Cl5 O26 79.7(10) . . ?
Cl4 Cl5 O28 79.1(10) . . ?
O26 Cl5 O28 117.1(15) . . ?
Cl4 Cl5 O29 171(2) . . ?
O26 Cl5 O29 108.6(19) . . ?
O28 Cl5 O29 99.3(18) . . ?
Cl4 Cl5 O27 59.5(9) . . ?
O26 Cl5 O27 100.3(12) . . ?
O28 Cl5 O27 117.3(14) . . ?
O29 Cl5 O27 114.7(19) . . ?
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 1.967(8) . ?
Cu1 O1 1.970(12) . ?
Cu1 N4 1.987(7) . ?
Cu1 N1 1.997(14) . ?
Cu1 O7 2.263(13) . ?
Cu2 O2 1.922(12) . ?
Cu2 N6 1.964(7) . ?
Cu2 N5 1.982(7) . ?
Cu2 N2 1.991(12) . ?
N1 C1 1.47(2) . ?
O1 C5 1.302(19) . ?
N2 C3 1.553(19) . ?
O2 C6 1.305(17) . ?
C1 C5 1.50(2) . ?
C1 C2 1.549(9) . ?
C2 S1 1.781(18) . ?
S1 S2 2.020(6) . ?
C3 C6 1.48(2) . ?
C3 C4 1.548(9) . ?
C4 S2 1.749(15) . ?
C5 O3 1.27(2) . ?
O3 Cu3 2.239(12) 1_455 ?
C6 O4 1.209(19) . ?
O4 Cu4 2.378(12) . ?
N3 C7 1.3900 . ?
N3 C11 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C16 1.445(13) . ?
N4 C12 1.3900 . ?
N4 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
N5 C17 1.3900 . ?
N5 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C26 1.417(12) . ?
N6 C22 1.3900 . ?
N6 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
Cu3 N10 1.927(8) . ?
Cu3 O5 1.951(12) . ?
Cu3 N7 1.965(15) . ?
Cu3 N9 1.990(10) . ?
Cu3 O3 2.239(12) 1_655 ?
Cu4 O6 1.906(12) . ?
Cu4 N12 1.942(8) . ?
Cu4 N8 1.964(13) . ?
Cu4 N11 1.969(8) . ?
N7 C27 1.41(2) . ?
O5 C31 1.195(19) . ?
N8 C29 1.43(2) . ?
O6 C32 1.23(2) . ?
C27 C28 1.552(10) . ?
C27 C31 1.55(2) . ?
C28 S3 1.82(2) . ?
S3 S5 1.97(2) . ?
S3 S4 2.020(9) . ?
C29 C30 1.535(10) . ?
C29 C32 1.61(2) . ?
C30 S5 1.75(3) . ?
C30 S4 1.85(2) . ?
C31 O7 1.29(2) . ?
C32 O8 1.23(2) . ?
N9 C33 1.3900 . ?
N9 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C42 1.396(15) . ?
N10 C38 1.3900 . ?
N10 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
N11 C43 1.3900 . ?
N11 C47 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C52 1.375(12) . ?
N12 C48 1.3900 . ?
N12 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
Cl1 O9 1.348(12) . ?
Cl1 O10 1.372(16) . ?
Cl1 O12 1.373(16) . ?
Cl1 O11 1.410(17) . ?
Cl2 O15 1.345(17) . ?
Cl2 O16 1.386(12) . ?
Cl2 O13 1.399(14) . ?
Cl2 O14 1.459(14) . ?
Cl3 O23 1.402(18) . ?
Cl3 O20 1.404(15) . ?
Cl3 O22 1.411(17) . ?
Cl3 O19 1.412(14) . ?
Cl3 O17 1.415(16) . ?
Cl3 O21 1.424(17) . ?
Cl3 O18 1.426(14) . ?
Cl3 O24 1.448(17) . ?
Cl4 Cl5 0.861(11) . ?
Cl4 O27 1.358(14) . ?
Cl4 O25 1.453(16) . ?
Cl4 O26 1.502(14) . ?
Cl4 O28 1.506(15) . ?
O25 O30 1.41(4) . ?
O26 Cl5 1.395(14) . ?
O27 Cl5 1.574(14) . ?
O28 Cl5 1.409(15) . ?
Cl5 O29 1.462(17) . ?
O31 O32 0.92(4) . ?
