#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/79/7027993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027993
loop_
_publ_author_name
'Munakata, Megumu'
'He, Haiyang'
'Kuroda-Sowa, Takayoshi'
'Maekawa, Masahiko'
'Suenaga, Yuichi'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Dicopper complexes derived from 4-amino-2,1,3-benzothiadiazole with
 versatile co-ordination number and geometry
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1499
_journal_paper_doi               10.1039/a800549d
_journal_year                    1998
_chemical_formula_sum            'C18 H18 Cl2 Cu2 N6 O8 S2'
_chemical_formula_weight         708.49
_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'
_audit_creation_date             'Thu Feb 19 16:03:42 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                94.69(2)
_cell_angle_beta                 107.94(2)
_cell_angle_gamma                79.49(2)
_cell_formula_units_Z            2
_cell_length_a                   11.649(3)
_cell_length_b                   14.521(2)
_cell_length_c                   8.221(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      18.9
_cell_volume                     1300.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.00383
_diffrn_orient_matrix_UB_12      0.04361
_diffrn_orient_matrix_UB_13      -0.09027
_diffrn_orient_matrix_UB_21      -0.06405
_diffrn_orient_matrix_UB_22      0.04536
_diffrn_orient_matrix_UB_23      0.03560
_diffrn_orient_matrix_UB_31      0.06523
_diffrn_orient_matrix_UB_32      0.03081
_diffrn_orient_matrix_UB_33      0.08332
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  83.35
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6807
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        6.43
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            deep
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   67.724
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     0
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          1.5325
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00007|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         1.5767
_reflns_number_observed          3009
_reflns_number_total             5965
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            d800549sup1.cif
_cod_data_source_block           master_XTL_file
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00007|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00007|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1300.3(10)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C18 H18 Cl2 Cu2 N6 O8 S2 '
_cod_database_code               7027993
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
Cu1 0.7497(1) 0.25133(9) 0.7924(2) 0.0495(4) Uani d 1.00
Cu2 0.8311(1) 0.23573(9) 0.5159(2) 0.0451(4) Uani d 1.00
Cl1 0.4496(4) 0.3249(3) 0.7894(6) 0.099(2) Uani d 1.00
Cl2 0.9407(5) 0.1894(3) 1.2088(4) 0.096(2) Uani d 1.00
S1 0.7117(3) 0.4638(2) 0.9011(4) 0.0630(10) Uani d 1.00
S2 0.7386(3) 0.0461(2) 0.8721(5) 0.073(1) Uani d 1.00
O1 0.578(3) 0.300(2) 0.922(5) 0.15(2) Uani d 0.40
O2 0.523(1) 0.336(1) 0.692(2) 0.140(6) Uani d 1.00
O3 0.417(1) 0.3988(9) 0.888(2) 0.146(6) Uani d 1.00
O4 0.898(1) 0.2782(9) 1.275(2) 0.142(6) Uani d 1.00
O5 0.913(1) 0.1275(7) 1.294(1) 0.131(5) Uani d 1.00
O6 0.355(2) 0.292(2) 0.675(3) 0.30(1) Uani d 1.00
O7 0.954(1) 0.183(1) 1.062(2) 0.171(7) Uani d 1.00
O8 1.073(2) 0.211(1) 1.329(2) 0.117(7) Uani d 0.60
O9 0.787(3) 0.206(2) 1.089(4) 0.14(1) Uani d 0.40
O10 0.472(2) 0.236(2) 0.877(3) 0.136(10) Uani d 0.60
N1 0.7931(7) 0.3760(6) 0.831(1) 0.044(2) Uani d 1.00
N2 0.7814(8) 0.5446(6) 0.879(1) 0.059(3) Uani d 1.00
N3 0.7182(8) 0.1238(6) 0.732(1) 0.054(3) Uani d 1.00
N4 0.7019(9) -0.0443(7) 0.747(2) 0.077(4) Uani d 1.00
N5 0.9766(7) 0.2597(6) 0.688(1) 0.045(3) Uani d 1.00
N6 0.6657(7) 0.2187(6) 0.4091(9) 0.038(2) Uani d 1.00
C1 0.9756(9) 0.3574(7) 0.722(1) 0.043(3) Uani d 1.00
C2 1.0548(10) 0.4081(8) 0.693(1) 0.054(3) Uani d 1.00
C3 1.043(1) 0.5043(8) 0.715(2) 0.065(4) Uani d 1.00
C4 0.956(1) 0.5565(8) 0.779(1) 0.058(4) Uani d 1.00
C5 0.8751(10) 0.5094(7) 0.822(1) 0.050(3) Uani d 1.00
C6 0.8832(9) 0.4094(6) 0.791(1) 0.034(2) Uani d 1.00
C7 1.0642(9) 0.2003(8) 0.770(1) 0.049(3) Uani d 1.00
C8 1.1735(10) 0.2193(9) 0.908(2) 0.066(4) Uani d 1.00
C9 1.060(1) 0.1009(9) 0.728(2) 0.074(5) Uani d 1.00
C10 0.6478(8) 0.1227(7) 0.410(1) 0.040(3) Uani d 1.00
C11 0.6127(10) 0.0675(9) 0.267(1) 0.056(4) Uani d 1.00
C12 0.607(1) -0.028(1) 0.290(2) 0.089(6) Uani d 1.00
C13 0.632(1) -0.0653(9) 0.438(2) 0.072(5) Uani d 1.00
C14 0.6703(10) -0.0125(7) 0.588(2) 0.051(3) Uani d 1.00
C15 0.6802(9) 0.0836(7) 0.575(2) 0.048(3) Uani d 1.00
C16 0.5748(10) 0.2844(7) 0.346(1) 0.044(3) Uani d 1.00
C17 0.444(1) 0.2697(9) 0.275(2) 0.080(5) Uani d 1.00
C18 0.600(1) 0.3823(9) 0.342(2) 0.079(5) Uani d 1.00
H1 1.1211 0.3749 0.6532 0.0670 Uiso calc 1.00
H2 1.0989 0.5350 0.6836 0.0759 Uiso calc 1.00
H3 0.9494 0.6239 0.7932 0.0693 Uiso calc 1.00
H4 1.2257 0.1613 0.9493 0.0787 Uiso calc 1.00
H5 1.2182 0.2556 0.8675 0.0787 Uiso calc 1.00
H6 1.1503 0.2519 1.0017 0.0787 Uiso calc 1.00
H7 0.9887 0.0829 0.7442 0.0913 Uiso calc 1.00
H8 1.0560 0.0871 0.6095 0.0913 Uiso calc 1.00
H9 1.1305 0.0617 0.7965 0.0913 Uiso calc 1.00
H10 0.5920 0.0945 0.1536 0.0683 Uiso calc 1.00
H11 0.5818 -0.0653 0.1823 0.1124 Uiso calc 1.00
H12 0.6266 -0.1300 0.4426 0.0872 Uiso calc 1.00
H13 0.3907 0.3261 0.2335 0.0951 Uiso calc 1.00
H14 0.4356 0.2242 0.1803 0.0951 Uiso calc 1.00
H15 0.4176 0.2455 0.3597 0.0951 Uiso calc 1.00
H16 0.6373 0.4046 0.4539 0.0937 Uiso calc 1.00
H17 0.6549 0.3821 0.2744 0.0937 Uiso calc 1.00
H18 0.5262 0.4234 0.2910 0.0937 Uiso calc 1.00
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0 4 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 4 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 16 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 4 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 12 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 36 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 36 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 3 0
-1 2 0
0 2 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu(2) Cu(1) N(1) 87.3(3) 1_555 1_555 1_555 yes
Cu(2) Cu(1) N(3) 85.2(3) 1_555 1_555 1_555 yes
N(1) Cu(1) N(3) 172.4(4) 1_555 1_555 1_555 yes
Cu(1) Cu(2) N(5) 80.7(3) 1_555 1_555 1_555 yes
Cu(1) Cu(2) N(6) 80.0(3) 1_555 1_555 1_555 yes
N(5) Cu(2) N(6) 160.6(4) 1_555 1_555 1_555 yes
O(1) Cl(1) O(2) 80(1) 1_555 1_555 1_555 yes
O(1) Cl(1) O(3) 92(1) 1_555 1_555 1_555 yes
O(1) Cl(1) O(6) 146(1) 1_555 1_555 1_555 yes
O(1) Cl(1) O(10) 64(1) 1_555 1_555 1_555 yes
O(2) Cl(1) O(3) 118.9(10) 1_555 1_555 1_555 yes
O(2) Cl(1) O(6) 102(1) 1_555 1_555 1_555 yes
O(2) Cl(1) O(10) 118(1) 1_555 1_555 1_555 yes
O(3) Cl(1) O(6) 114(1) 1_555 1_555 1_555 yes
O(3) Cl(1) O(10) 111(1) 1_555 1_555 1_555 yes
O(6) Cl(1) O(10) 86(1) 1_555 1_555 1_555 yes
O(4) Cl(2) O(5) 105.0(9) 1_555 1_555 1_555 yes
O(4) Cl(2) O(7) 119(1) 1_555 1_555 1_555 yes
O(4) Cl(2) O(8) 82.7(9) 1_555 1_555 1_555 yes
O(4) Cl(2) O(9) 79(1) 1_555 1_555 1_555 yes
O(5) Cl(2) O(7) 129.7(10) 1_555 1_555 1_555 yes
O(5) Cl(2) O(8) 104.5(9) 1_555 1_555 1_555 yes
O(5) Cl(2) O(9) 86(1) 1_555 1_555 1_555 yes
O(7) Cl(2) O(8) 102(1) 1_555 1_555 1_555 yes
O(7) Cl(2) O(9) 81(1) 1_555 1_555 1_555 yes
O(8) Cl(2) O(9) 161(1) 1_555 1_555 1_555 yes
N(1) S(1) N(2) 98.2(5) 1_555 1_555 1_555 yes
N(3) S(2) N(4) 100.3(6) 1_555 1_555 1_555 yes
Cl(1) O(1) O(10) 55(1) 1_555 1_555 1_555 yes
Cl(1) O(10) O(1) 60(1) 1_555 1_555 1_555 yes
Cu(1) N(1) S(1) 122.6(5) 1_555 1_555 1_555 yes
Cu(1) N(1) C(6) 129.2(6) 1_555 1_555 1_555 yes
S(1) N(1) C(6) 107.8(6) 1_555 1_555 1_555 yes
S(1) N(2) C(5) 110.8(8) 1_555 1_555 1_555 yes
Cu(1) N(3) S(2) 123.0(5) 1_555 1_555 1_555 yes
Cu(1) N(3) C(15) 128.9(8) 1_555 1_555 1_555 yes
S(2) N(3) C(15) 108.1(8) 1_555 1_555 1_555 yes
S(2) N(4) C(14) 104.8(8) 1_555 1_555 1_555 yes
Cu(2) N(5) C(1) 111.5(5) 1_555 1_555 1_555 yes
Cu(2) N(5) C(7) 127.5(8) 1_555 1_555 1_555 yes
C(1) N(5) C(7) 121.0(8) 1_555 1_555 1_555 yes
Cu(2) N(6) C(10) 113.2(5) 1_555 1_555 1_555 yes
Cu(2) N(6) C(16) 125.5(8) 1_555 1_555 1_555 yes
C(10) N(6) C(16) 121.3(8) 1_555 1_555 1_555 yes
N(5) C(1) C(2) 125.8(10) 1_555 1_555 1_555 yes
N(5) C(1) C(6) 118.5(10) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 115.7(9) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 123(1) 1_555 1_555 1_555 yes
C(1) C(2) H(1) 118(1) 1_555 1_555 1_555 no
C(3) C(2) H(1) 118(1) 1_555 1_555 1_555 no
C(2) C(3) C(4) 122(1) 1_555 1_555 1_555 yes
C(2) C(3) H(2) 117(1) 1_555 1_555 1_555 no
C(4) C(3) H(2) 119(1) 1_555 1_555 1_555 no
C(3) C(4) C(5) 117(1) 1_555 1_555 1_555 yes
C(3) C(4) H(3) 121(1) 1_555 1_555 1_555 no
C(5) C(4) H(3) 120(1) 1_555 1_555 1_555 no
N(2) C(5) C(4) 128.9(10) 1_555 1_555 1_555 yes
N(2) C(5) C(6) 111(1) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 119(1) 1_555 1_555 1_555 yes
N(1) C(6) C(1) 127.5(8) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 111.6(9) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 120(1) 1_555 1_555 1_555 yes
N(5) C(7) C(8) 127(1) 1_555 1_555 1_555 yes
N(5) C(7) C(9) 118.2(9) 1_555 1_555 1_555 yes
C(8) C(7) C(9) 114.7(9) 1_555 1_555 1_555 yes
C(7) C(8) H(4) 110(1) 1_555 1_555 1_555 no
C(7) C(8) H(5) 110(1) 1_555 1_555 1_555 no
C(7) C(8) H(6) 110(1) 1_555 1_555 1_555 no
H(4) C(8) H(5) 108(1) 1_555 1_555 1_555 no
H(4) C(8) H(6) 107(1) 1_555 1_555 1_555 no
H(5) C(8) H(6) 109(1) 1_555 1_555 1_555 no
C(7) C(9) H(7) 111(1) 1_555 1_555 1_555 no
C(7) C(9) H(8) 110(1) 1_555 1_555 1_555 no
C(7) C(9) H(9) 111(1) 1_555 1_555 1_555 no
H(7) C(9) H(8) 107(1) 1_555 1_555 1_555 no
H(7) C(9) H(9) 107(1) 1_555 1_555 1_555 no
H(8) C(9) H(9) 107(1) 1_555 1_555 1_555 no
N(6) C(10) C(11) 124.4(10) 1_555 1_555 1_555 yes
N(6) C(10) C(15) 115.7(8) 1_555 1_555 1_555 yes
C(11) C(10) C(15) 119.7(10) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 117(1) 1_555 1_555 1_555 yes
C(10) C(11) H(10) 119(1) 1_555 1_555 1_555 no
C(12) C(11) H(10) 122(1) 1_555 1_555 1_555 no
C(11) C(12) C(13) 124(1) 1_555 1_555 1_555 yes
C(11) C(12) H(11) 114(1) 1_555 1_555 1_555 no
C(13) C(12) H(11) 120(1) 1_555 1_555 1_555 no
C(12) C(13) C(14) 120(1) 1_555 1_555 1_555 yes
C(12) C(13) H(12) 119(1) 1_555 1_555 1_555 no
C(14) C(13) H(12) 120(1) 1_555 1_555 1_555 no
N(4) C(14) C(13) 125(1) 1_555 1_555 1_555 yes
N(4) C(14) C(15) 115.8(10) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 118(1) 1_555 1_555 1_555 yes
N(3) C(15) C(10) 129.9(10) 1_555 1_555 1_555 yes
N(3) C(15) C(14) 110(1) 1_555 1_555 1_555 yes
C(10) C(15) C(14) 119.1(10) 1_555 1_555 1_555 yes
N(6) C(16) C(17) 124(1) 1_555 1_555 1_555 yes
N(6) C(16) C(18) 118.9(10) 1_555 1_555 1_555 yes
C(17) C(16) C(18) 117.1(9) 1_555 1_555 1_555 yes
C(16) C(17) H(13) 111(1) 1_555 1_555 1_555 no
C(16) C(17) H(14) 109(1) 1_555 1_555 1_555 no
C(16) C(17) H(15) 111(1) 1_555 1_555 1_555 no
H(13) C(17) H(14) 107(1) 1_555 1_555 1_555 no
H(13) C(17) H(15) 109(1) 1_555 1_555 1_555 no
H(14) C(17) H(15) 107(1) 1_555 1_555 1_555 no
C(16) C(18) H(16) 110(1) 1_555 1_555 1_555 no
C(16) C(18) H(17) 109(1) 1_555 1_555 1_555 no
C(16) C(18) H(18) 110(1) 1_555 1_555 1_555 no
H(16) C(18) H(17) 107(1) 1_555 1_555 1_555 no
H(16) C(18) H(18) 109(1) 1_555 1_555 1_555 no
H(17) C(18) H(18) 108(1) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu(1) Cu(2) 2.699(2) 1_555 1_555 yes
Cu(1) N(1) 1.943(8) 1_555 1_555 yes
Cu(1) N(3) 1.949(9) 1_555 1_555 yes
Cu(2) N(5) 1.911(8) 1_555 1_555 yes
Cu(2) N(6) 1.908(8) 1_555 1_555 yes
Cl(1) O(1) 1.55(3) 1_555 1_555 yes
Cl(1) O(2) 1.37(2) 1_555 1_555 yes
Cl(1) O(3) 1.36(1) 1_555 1_555 yes
Cl(1) O(6) 1.34(2) 1_555 1_555 yes
Cl(1) O(10) 1.48(2) 1_555 1_555 yes
Cl(2) O(4) 1.42(1) 1_555 1_555 yes
Cl(2) O(5) 1.32(1) 1_555 1_555 yes
Cl(2) O(7) 1.26(1) 1_555 1_555 yes
Cl(2) O(8) 1.62(2) 1_555 1_555 yes
Cl(2) O(9) 1.74(3) 1_555 1_555 yes
S(1) N(1) 1.623(9) 1_555 1_555 yes
S(1) N(2) 1.59(1) 1_555 1_555 yes
S(2) N(3) 1.62(1) 1_555 1_555 yes
S(2) N(4) 1.64(1) 1_555 1_555 yes
O(1) O(10) 1.61(5) 1_555 1_555 yes
N(1) C(6) 1.37(1) 1_555 1_555 yes
N(2) C(5) 1.32(2) 1_555 1_555 yes
N(3) C(15) 1.34(1) 1_555 1_555 yes
N(4) C(14) 1.34(2) 1_555 1_555 yes
N(5) C(1) 1.42(1) 1_555 1_555 yes
N(5) C(7) 1.26(1) 1_555 1_555 yes
N(6) C(10) 1.45(1) 1_555 1_555 yes
N(6) C(16) 1.30(1) 1_555 1_555 yes
C(1) C(2) 1.37(2) 1_555 1_555 yes
C(1) C(6) 1.43(1) 1_555 1_555 yes
C(2) C(3) 1.38(2) 1_555 1_555 yes
C(3) C(4) 1.36(2) 1_555 1_555 yes
C(4) C(5) 1.40(2) 1_555 1_555 yes
C(5) C(6) 1.44(1) 1_555 1_555 yes
C(7) C(8) 1.47(1) 1_555 1_555 yes
C(7) C(9) 1.46(2) 1_555 1_555 yes
C(10) C(11) 1.37(1) 1_555 1_555 yes
C(10) C(15) 1.43(2) 1_555 1_555 yes
C(11) C(12) 1.43(2) 1_555 1_555 yes
C(12) C(13) 1.30(2) 1_555 1_555 yes
C(13) C(14) 1.39(2) 1_555 1_555 yes
C(14) C(15) 1.43(1) 1_555 1_555 yes
C(16) C(17) 1.50(2) 1_555 1_555 yes
C(16) C(18) 1.51(2) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu(1) Cu(2) 2.699(2) 1_555 1_555
Cu(1) O(1) 2.52(4) 1_555 1_555
Cu(1) O(2) 2.61(1) 1_555 1_555
Cu(1) O(7) 2.79(1) 1_555 1_555
Cu(1) Cl(1) 3.456(5) 1_555 1_555
Cu(1) Cl(2) 3.544(4) 1_555 1_555
Cu(1) O(10) 3.56(3) 1_555 1_555
Cu(2) O(5) 2.60(1) 1_555 1_554
Cu(2) Cl(2) 3.138(5) 1_555 1_554
Cu(2) O(9) 3.39(3) 1_555 1_554
Cu(2) O(8) 3.55(2) 1_555 1_554
S(1) O(3) 3.03(1) 1_555 2_667
S(1) O(1) 3.11(4) 1_555 1_555
S(1) O(2) 3.15(1) 1_555 1_555
S(2) O(9) 2.84(3) 1_555 1_555
S(2) O(7) 3.40(2) 1_555 1_555
O(1) O(9) 2.59(4) 1_555 1_555
O(1) N(1) 3.22(4) 1_555 1_555
O(1) N(3) 3.33(4) 1_555 1_555
O(1) C(18) 3.50(4) 1_555 1_556
O(1) C(16) 3.52(5) 1_555 1_556
O(2) C(16) 3.09(2) 1_555 1_555
O(2) N(1) 3.15(2) 1_555 1_555
O(2) C(17) 3.37(2) 1_555 1_555
O(2) C(18) 3.41(2) 1_555 1_555
O(2) N(6) 3.43(2) 1_555 1_555
O(2) N(3) 3.45(2) 1_555 1_555
O(3) N(2) 3.38(2) 1_555 2_667
O(4) N(5) 3.25(2) 1_555 1_556
O(4) C(4) 3.31(2) 1_555 2_767
O(4) C(3) 3.34(2) 1_555 2_767
O(4) N(6) 3.48(2) 1_555 1_556
O(5) C(9) 3.27(2) 1_555 2_757
O(5) N(6) 3.33(2) 1_555 1_556
O(5) C(9) 3.47(2) 1_555 1_556
O(5) C(10) 3.52(2) 1_555 1_556
O(5) N(5) 3.57(1) 1_555 1_556
O(6) C(13) 3.34(3) 1_555 2_656
O(6) C(8) 3.59(3) 1_555 1_455
O(7) C(7) 3.10(2) 1_555 1_555
O(7) C(8) 3.32(2) 1_555 1_555
O(7) C(9) 3.39(2) 1_555 1_555
O(7) N(3) 3.40(2) 1_555 1_555
O(7) N(1) 3.43(2) 1_555 1_555
O(7) N(5) 3.45(2) 1_555 1_555
O(8) N(4) 3.41(2) 1_555 2_757
O(8) N(5) 3.45(2) 1_555 1_556
O(8) C(4) 3.48(2) 1_555 2_767
O(9) N(3) 3.00(3) 1_555 1_555
O(9) N(6) 3.32(4) 1_555 1_556
O(9) N(1) 3.42(4) 1_555 1_555
O(9) O(10) 3.50(4) 1_555 1_555
O(10) C(17) 3.38(3) 1_555 1_556
O(10) C(12) 3.38(3) 1_555 2_656
O(10) N(3) 3.52(3) 1_555 1_555
O(10) C(13) 3.53(3) 1_555 2_656
N(2) C(3) 3.39(1) 1_555 2_767
N(2) C(17) 3.42(1) 1_555 2_666
N(2) C(2) 3.53(1) 1_555 2_767
N(4) C(12) 3.49(2) 1_555 2_656
C(2) C(3) 3.46(2) 1_555 2_766
C(3) C(3) 3.36(3) 1_555 2_766
C(4) C(5) 3.38(1) 1_555 2_767
C(4) C(6) 3.50(1) 1_555 2_767
C(5) C(5) 3.42(2) 1_555 2_767
C(13) C(14) 3.45(2) 1_555 2_656
Cu(1) Cu(2) 2.699(2) 1_555 1_555
