#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:56:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180405 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/74/7207447.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_7207447
loop_
_publ_author_name
'Yang, Xiao-Juan'
'Li, Hong-Xi'
'Xu, Zhong-Lin'
'Li, Hai-Yan'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Spacer length-controlled assembly of [CunIn]-based coordination polymers
 from CuI and bis(4-phenylpyrimidine-2-thio)alkane ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1641
_journal_paper_doi               10.1039/c2ce06312c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C25 H23 Cu3 I3 N5 S2'
_chemical_formula_sum            'C25 H23 Cu3 I3 N5 S2'
_chemical_formula_weight         1028.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.44(3)
_cell_angle_beta                 102.57(3)
_cell_angle_gamma                97.87(3)
_cell_formula_units_Z            2
_cell_length_a                   10.357(2)
_cell_length_b                   11.510(2)
_cell_length_c                   13.130(3)
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.0000
_cell_volume                     1506.8(6)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11164
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.335
_exptl_absorpt_correction_T_max  0.3450
_exptl_absorpt_correction_T_min  0.0720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.594
_refine_diff_density_min         -2.046
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0483
_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)+(0.0965P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                4728
_reflns_number_total             5126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06312c.txt
_cod_data_source_block           3
_cod_database_code               7207447
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
Cu1 Cu 0.95234(9) 0.27396(7) 0.28233(7) 0.0385(2) Uani 1 1 d .
Cu2 Cu 0.92034(8) 0.01381(7) 0.19501(6) 0.0286(2) Uani 1 1 d .
Cu3 Cu 1.14522(8) -0.00660(7) 0.03268(5) 0.0280(2) Uani 1 1 d .
I1 I 0.90487(4) 0.09297(3) 0.38060(3) 0.02787(15) Uani 1 1 d .
I2 I 1.02957(4) 0.17448(3) 0.09199(3) 0.02204(15) Uani 1 1 d .
I3 I 1.31766(4) 0.07427(3) -0.07838(3) 0.02384(15) Uani 1 1 d .
N1 N 0.6404(5) 0.4845(4) 0.2337(4) 0.0253(11) Uani 1 1 d .
N2 N 0.7815(6) 0.3387(4) 0.2277(4) 0.0266(11) Uani 1 1 d .
N3 N 1.2711(5) 0.8540(4) 0.3296(4) 0.0217(10) Uani 1 1 d .
N4 N 1.2547(5) 0.9458(4) 0.1694(3) 0.0203(10) Uani 1 1 d .
N5 N 1.1228(6) 0.3779(5) 0.3242(4) 0.0339(13) Uani 1 1 d .
S1 S 0.87227(18) 0.51047(13) 0.37732(11) 0.0301(4) Uani 1 1 d .
S2 S 1.02727(15) 0.84380(12) 0.20556(10) 0.0214(3) Uani 1 1 d .
C1 C 0.7516(7) 0.4404(5) 0.2674(4) 0.0241(12) Uani 1 1 d .
C2 C 0.6874(7) 0.2790(5) 0.1497(5) 0.0293(14) Uani 1 1 d .
H2A H 0.7030 0.2070 0.1206 0.035 Uiso 1 1 calc R
C3 C 0.5697(7) 0.3173(5) 0.1102(5) 0.0310(14) Uani 1 1 d .
H3B H 0.5038 0.2725 0.0562 0.037 Uiso 1 1 calc R
C4 C 0.5503(6) 0.4263(5) 0.1532(4) 0.0246(12) Uani 1 1 d .
C5 C 0.4272(7) 0.4806(5) 0.1140(5) 0.0278(13) Uani 1 1 d .
C6 C 0.3147(7) 0.4155(6) 0.0478(6) 0.0396(16) Uani 1 1 d .
H6A H 0.3153 0.3360 0.0270 0.047 Uiso 1 1 calc R
C7 C 0.2008(8) 0.4661(7) 0.0115(7) 0.051(2) Uani 1 1 d .
H7A H 0.1252 0.4221 -0.0345 0.062 Uiso 1 1 calc R
C8 C 0.2010(8) 0.5834(8) 0.0448(7) 0.052(2) Uani 1 1 d .
H8A H 0.1234 0.6180 0.0242 0.062 Uiso 1 1 calc R
C9 C 0.3144(10) 0.6483(7) 0.1076(7) 0.054(2) Uani 1 1 d .
H9A H 0.3152 0.7285 0.1265 0.064 Uiso 1 1 calc R
C10 C 0.4267(8) 0.5980(6) 0.1434(6) 0.0396(17) Uani 1 1 d .
H10A H 0.5030 0.6432 0.1876 0.048 Uiso 1 1 calc R
C11 C 0.8193(7) 0.6536(5) 0.3898(4) 0.0271(13) Uani 1 1 d .
H11A H 0.7229 0.6422 0.3863 0.033 Uiso 1 1 calc R
H11B H 0.8649 0.6937 0.4588 0.033 Uiso 1 1 calc R
C12 C 0.8484(6) 0.7322(5) 0.3057(4) 0.0220(12) Uani 1 1 d .
H12A H 0.8035 0.8015 0.3090 0.026 Uiso 1 1 calc R
H12B H 0.8122 0.6890 0.2365 0.026 Uiso 1 1 calc R
C13 C 0.9987(6) 0.7723(5) 0.3196(4) 0.0252(13) Uani 1 1 d .
H13A H 1.0462 0.7042 0.3277 0.030 Uiso 1 1 calc R
H13B H 1.0328 0.8272 0.3828 0.030 Uiso 1 1 calc R
C14 C 1.2035(6) 0.8861(5) 0.2413(4) 0.0193(11) Uani 1 1 d .
C15 C 1.3867(6) 0.9730(5) 0.1938(5) 0.0269(13) Uani 1 1 d .
H15A H 1.4280 1.0147 0.1471 0.032 Uiso 1 1 calc R
C16 C 1.4679(6) 0.9434(5) 0.2844(4) 0.0241(12) Uani 1 1 d .
H16A H 1.5616 0.9630 0.2983 0.029 Uiso 1 1 calc R
C17 C 1.4053(6) 0.8839(5) 0.3536(4) 0.0223(12) Uani 1 1 d .
C18 C 1.4795(6) 0.8499(5) 0.4551(4) 0.0212(12) Uani 1 1 d .
C19 C 1.6176(7) 0.8673(6) 0.4834(5) 0.0289(14) Uani 1 1 d .
H19A H 1.6674 0.9004 0.4375 0.035 Uiso 1 1 calc R
C20 C 1.6831(7) 0.8362(6) 0.5790(5) 0.0347(15) Uani 1 1 d .
H20A H 1.7772 0.8494 0.5984 0.042 Uiso 1 1 calc R
C21 C 1.6104(7) 0.7857(6) 0.6461(5) 0.0340(15) Uani 1 1 d .
H21A H 1.6552 0.7622 0.7099 0.041 Uiso 1 1 calc R
C22 C 1.4746(7) 0.7700(6) 0.6201(5) 0.0337(14) Uani 1 1 d .
H22A H 1.4259 0.7380 0.6672 0.040 Uiso 1 1 calc R
C23 C 1.4068(7) 0.8008(5) 0.5245(4) 0.0268(13) Uani 1 1 d .
H23A H 1.3127 0.7887 0.5065 0.032 Uiso 1 1 calc R
C24 C 1.2200(8) 0.4436(6) 0.3496(5) 0.0364(15) Uani 1 1 d .
C25 C 1.3383(11) 0.5259(8) 0.3826(8) 0.068(3) Uani 1 1 d .
H25A H 1.3722 0.5254 0.4575 0.102 Uiso 1 1 calc R
H25B H 1.3191 0.6039 0.3671 0.102 Uiso 1 1 calc R
H25C H 1.4048 0.5050 0.3460 0.102 Uiso 1 1 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 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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
N5 Cu1 N2 120.7(2) . .
N5 Cu1 I1 120.54(16) . .
N2 Cu1 I1 110.25(15) . .
N5 Cu1 I2 91.03(16) . .
N2 Cu1 I2 105.44(15) . .
I1 Cu1 I2 103.54(4) . .
S2 Cu2 I1 110.01(5) 1_545 .
S2 Cu2 I2 112.72(5) 1_545 .
I1 Cu2 I2 113.62(4) . .
S2 Cu2 I3 101.00(5) 1_545 2_755
I1 Cu2 I3 111.36(4) . 2_755
I2 Cu2 I3 107.39(4) . 2_755
S2 Cu2 Cu3 96.50(5) 1_545 2_755
I1 Cu2 Cu3 153.07(4) . 2_755
I2 Cu2 Cu3 57.03(4) . 2_755
I3 Cu2 Cu3 56.84(3) 2_755 2_755
N4 Cu3 I3 107.08(14) 1_545 .
N4 Cu3 I2 117.33(14) 1_545 2_755
I3 Cu3 I2 106.14(3) . 2_755
N4 Cu3 I2 105.07(12) 1_545 .
I3 Cu3 I2 108.22(3) . .
I2 Cu3 I2 112.63(4) 2_755 .
N4 Cu3 Cu2 150.79(12) 1_545 2_755
I3 Cu3 Cu2 56.29(3) . 2_755
I2 Cu3 Cu2 56.17(3) 2_755 2_755
I2 Cu3 Cu2 103.20(4) . 2_755
N4 Cu3 Cu3 130.30(14) 1_545 2_755
I3 Cu3 Cu3 122.18(4) . 2_755
I2 Cu3 Cu3 56.97(4) 2_755 2_755
I2 Cu3 Cu3 55.66(4) . 2_755
Cu2 Cu3 Cu3 73.10(4) 2_755 2_755
Cu1 I1 Cu2 73.58(4) . .
Cu2 I2 Cu3 66.80(3) . 2_755
Cu2 I2 Cu3 82.19(3) . .
Cu3 I2 Cu3 67.37(4) 2_755 .
Cu2 I2 Cu1 66.22(3) . .
Cu3 I2 Cu1 117.54(4) 2_755 .
Cu3 I2 Cu1 139.30(3) . .
Cu2 I3 Cu3 66.87(3) 2_755 .
C1 N1 C4 118.0(5) . .
C2 N2 C1 115.5(5) . .
C2 N2 Cu1 120.2(4) . .
C1 N2 Cu1 124.3(4) . .
C14 N3 C17 118.0(5) . .
C15 N4 C14 114.1(5) . .
C15 N4 Cu3 120.4(4) . 1_565
C14 N4 Cu3 125.5(4) . 1_565
C24 N5 Cu1 176.7(5) . .
C1 S1 C11 101.5(3) . .
C14 S2 C13 100.7(3) . .
C14 S2 Cu2 109.90(18) . 1_565
C13 S2 Cu2 108.5(2) . 1_565
N1 C1 N2 125.6(6) . .
N1 C1 S1 120.2(4) . .
N2 C1 S1 114.1(5) . .
N2 C2 C3 122.9(5) . .
N2 C2 H2A 118.5 . .
C3 C2 H2A 118.5 . .
C2 C3 C4 117.4(6) . .
C2 C3 H3B 121.3 . .
C4 C3 H3B 121.3 . .
N1 C4 C3 120.3(6) . .
N1 C4 C5 116.9(5) . .
C3 C4 C5 122.8(6) . .
C10 C5 C6 119.5(6) . .
C10 C5 C4 119.5(6) . .
C6 C5 C4 121.0(6) . .
C5 C6 C7 120.8(7) . .
C5 C6 H6A 119.6 . .
C7 C6 H6A 119.6 . .
C6 C7 C8 118.7(8) . .
C6 C7 H7A 120.7 . .
C8 C7 H7A 120.7 . .
C9 C8 C7 120.0(7) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C10 121.1(7) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C9 C10 C5 119.7(8) . .
C9 C10 H10A 120.1 . .
C5 C10 H10A 120.1 . .
C12 C11 S1 113.5(4) . .
C12 C11 H11A 108.9 . .
S1 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
S1 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C11 C12 C13 111.5(5) . .
C11 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
C12 C13 S2 108.9(4) . .
C12 C13 H13A 109.9 . .
S2 C13 H13A 109.9 . .
C12 C13 H13B 109.9 . .
S2 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
N3 C14 N4 126.9(5) . .
N3 C14 S2 118.9(4) . .
N4 C14 S2 114.1(4) . .
N4 C15 C16 123.9(5) . .
N4 C15 H15A 118.0 . .
C16 C15 H15A 118.0 . .
C17 C16 C15 117.4(5) . .
C17 C16 H16A 121.3 . .
C15 C16 H16A 121.3 . .
N3 C17 C16 119.7(5) . .
N3 C17 C18 117.2(5) . .
C16 C17 C18 123.1(6) . .
C19 C18 C23 119.1(5) . .
C19 C18 C17 122.0(5) . .
C23 C18 C17 118.9(5) . .
C18 C19 C20 120.4(6) . .
C18 C19 H19A 119.8 . .
C20 C19 H19A 119.8 . .
C21 C20 C19 120.0(7) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C22 C21 C20 120.3(6) . .
C22 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C21 C22 C23 120.6(6) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
C22 C23 C18 119.6(6) . .
C22 C23 H23A 120.2 . .
C18 C23 H23A 120.2 . .
N5 C24 C25 178.6(8) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.942(7) .
Cu1 N2 2.018(5) .
Cu1 I1 2.5622(12) .
Cu1 I2 2.9956(13) .
Cu2 S2 2.3736(16) 1_545
Cu2 I1 2.5956(10) .
Cu2 I2 2.6312(11) .
Cu2 I3 2.6335(14) 2_755
Cu2 Cu3 2.9115(12) 2_755
Cu3 N4 2.052(5) 1_545
Cu3 I3 2.6502(11) .
Cu3 I2 2.6576(14) 2_755
Cu3 I2 2.6982(11) .
Cu3 Cu2 2.9115(12) 2_755
Cu3 Cu3 2.9707(18) 2_755
I2 Cu3 2.6576(14) 2_755
I3 Cu2 2.6335(14) 2_755
N1 C1 1.321(8) .
N1 C4 1.324(8) .
N2 C2 1.330(9) .
N2 C1 1.354(7) .
N3 C14 1.319(7) .
N3 C17 1.347(8) .
N4 C15 1.323(8) .
N4 C14 1.357(7) .
N4 Cu3 2.052(5) 1_565
N5 C24 1.145(10) .
S1 C1 1.759(6) .
S1 C11 1.816(6) .
S2 C14 1.774(6) .
S2 C13 1.812(6) .
S2 Cu2 2.3736(16) 1_565
C2 C3 1.361(9) .
C2 H2A 0.9400 .
C3 C4 1.402(8) .
C3 H3B 0.9400 .
C4 C5 1.501(9) .
C5 C10 1.383(9) .
C5 C6 1.385(11) .
C6 C7 1.391(11) .
C6 H6A 0.9400 .
C7 C8 1.393(12) .
C7 H7A 0.9400 .
C8 C9 1.372(13) .
C8 H8A 0.9400 .
C9 C10 1.374(11) .
C9 H9A 0.9400 .
C10 H10A 0.9400 .
C11 C12 1.522(8) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 C13 1.530(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C15 C16 1.389(9) .
C15 H15A 0.9400 .
C16 C17 1.388(8) .
C16 H16A 0.9400 .
C17 C18 1.489(7) .
C18 C19 1.381(9) .
C18 C23 1.400(8) .
C19 C20 1.384(9) .
C19 H19A 0.9400 .
C20 C21 1.382(10) .
C20 H20A 0.9400 .
C21 C22 1.357(10) .
C21 H21A 0.9400 .
C22 C23 1.391(9) .
C22 H22A 0.9400 .
C23 H23A 0.9400 .
C24 C25 1.410(12) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.9700 .
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
C3 H3B I3 0.94 2.98 3.889(7) 163.5 1_455
C11 H11A N1 0.98 2.54 2.881(8) 100.6 .
C13 H13A S1 0.98 2.87 3.316(6) 108.8 .
C23 H23A N3 0.94 2.45 2.785(8) 100.8 .
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_4
N5 Cu1 I1 Cu2 -111.93(19) . .
N2 Cu1 I1 Cu2 99.86(16) . .
I2 Cu1 I1 Cu2 -12.52(3) . .
S2 Cu2 I1 Cu1 142.62(6) 1_545 .
I2 Cu2 I1 Cu1 15.18(3) . .
I3 Cu2 I1 Cu1 -106.25(5) 2_755 .
Cu3 Cu2 I1 Cu1 -48.05(9) 2_755 .
S2 Cu2 I2 Cu3 82.80(5) 1_545 2_755
I1 Cu2 I2 Cu3 -151.18(4) . 2_755
I3 Cu2 I2 Cu3 -27.57(3) 2_755 2_755
S2 Cu2 I2 Cu3 14.13(5) 1_545 .
I1 Cu2 I2 Cu3 140.15(4) . .
I3 Cu2 I2 Cu3 -96.24(4) 2_755 .
Cu3 Cu2 I2 Cu3 -68.67(4) 2_755 .
S2 Cu2 I2 Cu1 -139.59(6) 1_545 .
I1 Cu2 I2 Cu1 -13.57(3) . .
I3 Cu2 I2 Cu1 110.04(4) 2_755 .
Cu3 Cu2 I2 Cu1 137.61(3) 2_755 .
N4 Cu3 I2 Cu2 -60.79(15) 1_545 .
I3 Cu3 I2 Cu2 -174.92(3) . .
I2 Cu3 I2 Cu2 68.06(4) 2_755 .
Cu2 Cu3 I2 Cu2 126.61(4) 2_755 .
Cu3 Cu3 I2 Cu2 68.06(4) 2_755 .
N4 Cu3 I2 Cu3 -128.85(15) 1_545 2_755
I3 Cu3 I2 Cu3 117.02(4) . 2_755
I2 Cu3 I2 Cu3 0.0 2_755 2_755
Cu2 Cu3 I2 Cu3 58.55(4) 2_755 2_755
N4 Cu3 I2 Cu1 -22.38(15) 1_545 .
I3 Cu3 I2 Cu1 -136.51(4) . .
I2 Cu3 I2 Cu1 106.47(5) 2_755 .
Cu2 Cu3 I2 Cu1 165.02(4) 2_755 .
Cu3 Cu3 I2 Cu1 106.47(5) 2_755 .
N5 Cu1 I2 Cu2 134.76(16) . .
N2 Cu1 I2 Cu2 -102.89(16) . .
I1 Cu1 I2 Cu2 12.95(3) . .
N5 Cu1 I2 Cu3 179.09(16) . 2_755
N2 Cu1 I2 Cu3 -58.56(16) . 2_755
I1 Cu1 I2 Cu3 57.28(4) . 2_755
N5 Cu1 I2 Cu3 92.48(16) . .
N2 Cu1 I2 Cu3 -145.17(16) . .
I1 Cu1 I2 Cu3 -29.32(6) . .
N4 Cu3 I3 Cu2 153.22(14) 1_545 2_755
I2 Cu3 I3 Cu2 27.15(3) 2_755 2_755
I2 Cu3 I3 Cu2 -93.98(4) . 2_755
Cu3 Cu3 I3 Cu2 -33.62(5) 2_755 2_755
N5 Cu1 N2 C2 141.9(5) . .
I1 Cu1 N2 C2 -69.9(5) . .
I2 Cu1 N2 C2 41.2(5) . .
N5 Cu1 N2 C1 -40.2(5) . .
I1 Cu1 N2 C1 107.9(4) . .
I2 Cu1 N2 C1 -140.9(4) . .
C4 N1 C1 N2 -1.1(9) . .
C4 N1 C1 S1 -177.5(4) . .
C2 N2 C1 N1 -1.7(9) . .
Cu1 N2 C1 N1 -179.6(5) . .
C2 N2 C1 S1 175.0(5) . .
Cu1 N2 C1 S1 -3.0(6) . .
C11 S1 C1 N1 -15.2(6) . .
C11 S1 C1 N2 168.0(4) . .
C1 N2 C2 C3 1.3(9) . .
Cu1 N2 C2 C3 179.3(5) . .
N2 C2 C3 C4 1.6(10) . .
C1 N1 C4 C3 4.1(9) . .
C1 N1 C4 C5 -177.9(5) . .
C2 C3 C4 N1 -4.4(9) . .
C2 C3 C4 C5 177.7(6) . .
N1 C4 C5 C10 16.1(9) . .
C3 C4 C5 C10 -165.9(6) . .
N1 C4 C5 C6 -164.8(6) . .
C3 C4 C5 C6 13.1(9) . .
C10 C5 C6 C7 -0.9(11) . .
C4 C5 C6 C7 -179.9(7) . .
C5 C6 C7 C8 -1.2(12) . .
C6 C7 C8 C9 3.4(13) . .
C7 C8 C9 C10 -3.5(14) . .
C8 C9 C10 C5 1.4(13) . .
C6 C5 C10 C9 0.8(11) . .
C4 C5 C10 C9 179.8(7) . .
C1 S1 C11 C12 -72.9(5) . .
S1 C11 C12 C13 -69.1(6) . .
C11 C12 C13 S2 170.4(4) . .
C14 S2 C13 C12 178.0(4) . .
Cu2 S2 C13 C12 62.6(4) 1_565 .
C17 N3 C14 N4 0.9(8) . .
C17 N3 C14 S2 178.0(4) . .
C15 N4 C14 N3 0.0(8) . .
Cu3 N4 C14 N3 179.9(4) 1_565 .
C15 N4 C14 S2 -177.2(4) . .
Cu3 N4 C14 S2 2.7(6) 1_565 .
C13 S2 C14 N3 4.0(5) . .
Cu2 S2 C14 N3 118.4(4) 1_565 .
C13 S2 C14 N4 -178.6(4) . .
Cu2 S2 C14 N4 -64.2(4) 1_565 .
C14 N4 C15 C16 0.3(8) . .
Cu3 N4 C15 C16 -179.6(4) 1_565 .
N4 C15 C16 C17 -1.3(9) . .
C14 N3 C17 C16 -1.9(7) . .
C14 N3 C17 C18 178.3(4) . .
C15 C16 C17 N3 2.1(8) . .
C15 C16 C17 C18 -178.1(5) . .
N3 C17 C18 C19 174.5(5) . .
C16 C17 C18 C19 -5.3(8) . .
N3 C17 C18 C23 -6.6(7) . .
C16 C17 C18 C23 173.6(5) . .
C23 C18 C19 C20 0.2(9) . .
C17 C18 C19 C20 179.1(5) . .
C18 C19 C20 C21 1.0(9) . .
C19 C20 C21 C22 -2.2(10) . .
C20 C21 C22 C23 2.1(10) . .
C21 C22 C23 C18 -0.9(10) . .
C19 C18 C23 C22 -0.2(9) . .
C17 C18 C23 C22 -179.2(5) . .
