#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:56:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180405 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/74/7207449.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_7207449
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 H24 Cu2 I2 N4 S2'
_chemical_formula_sum            'C25 H24 Cu2 I2 N4 S2'
_chemical_formula_weight         825.52
_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                86.82(3)
_cell_angle_beta                 88.76(3)
_cell_angle_gamma                76.72(3)
_cell_formula_units_Z            4
_cell_length_a                   10.868(2)
_cell_length_b                   13.951(3)
_cell_length_c                   19.474(4)
_cell_measurement_reflns_used    11157
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      3.0047
_cell_volume                     2869.1(11)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26110
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.801
_exptl_absorpt_correction_T_max  0.6824
_exptl_absorpt_correction_T_min  0.4839
_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    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0648
_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)+(0.0349P)²+0.4775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                10081
_reflns_number_total             12921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06312c.txt
_cod_data_source_block           5
_cod_database_code               7207449
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 0.88132(8) 0.66930(6) 0.07273(4) 0.0356(2) Uani 1 1 d .
Cu2 Cu 1.08964(8) 0.50876(7) 0.05204(5) 0.0409(2) Uani 1 1 d .
I1 I 1.11884(4) 0.68297(3) 0.09191(3) 0.03781(13) Uani 1 1 d .
I2 I 0.86081(4) 0.48643(3) 0.08491(2) 0.03622(12) Uani 1 1 d .
N1 N 0.5859(5) 0.8321(4) 0.2018(3) 0.0281(12) Uani 1 1 d .
N2 N 0.7799(5) 0.7499(4) 0.1484(3) 0.0323(13) Uani 1 1 d .
N3 N 0.3834(5) 1.2428(4) 0.0862(3) 0.0335(13) Uani 1 1 d .
N4 N 0.2480(6) 1.4053(4) 0.0852(3) 0.0428(16) Uani 1 1 d .
S1 S 0.57504(16) 0.75254(13) 0.08061(9) 0.0342(4) Uani 1 1 d .
S2 S 0.14802(15) 1.26592(13) 0.03979(9) 0.0316(4) Uani 1 1 d .
C1 C 0.6522(6) 0.7823(5) 0.1516(3) 0.0284(15) Uani 1 1 d .
C2 C 0.8414(7) 0.7679(6) 0.2037(4) 0.048(2) Uani 1 1 d .
H2A H 0.9297 0.7452 0.2050 0.058 Uiso 1 1 calc R
C3 C 0.7823(7) 0.8173(6) 0.2578(4) 0.051(2) Uani 1 1 d .
H3B H 0.8283 0.8281 0.2958 0.061 Uiso 1 1 calc R
C4 C 0.6512(6) 0.8514(5) 0.2553(4) 0.0343(16) Uani 1 1 d .
C5 C 0.5808(6) 0.9131(5) 0.3084(3) 0.0337(16) Uani 1 1 d .
C6 C 0.6426(7) 0.9583(6) 0.3548(4) 0.0404(18) Uani 1 1 d .
H6A H 0.7309 0.9498 0.3520 0.049 Uiso 1 1 calc R
C7 C 0.5757(7) 1.0151(6) 0.4046(4) 0.0456(19) Uani 1 1 d .
H7B H 0.6189 1.0441 0.4359 0.055 Uiso 1 1 calc R
C8 C 0.4467(7) 1.0300(5) 0.4091(4) 0.0416(18) Uani 1 1 d .
H8B H 0.4010 1.0699 0.4427 0.050 Uiso 1 1 calc R
C9 C 0.3846(7) 0.9850(5) 0.3629(4) 0.0401(18) Uani 1 1 d .
H9A H 0.2963 0.9938 0.3661 0.048 Uiso 1 1 calc R
C10 C 0.4495(6) 0.9287(5) 0.3133(4) 0.0386(17) Uani 1 1 d .
H10A H 0.4056 0.8999 0.2822 0.046 Uiso 1 1 calc R
C11 C 0.4127(6) 0.8125(5) 0.0961(4) 0.0351(16) Uani 1 1 d .
H11A H 0.3596 0.7845 0.0665 0.042 Uiso 1 1 calc R
H11B H 0.3915 0.7963 0.1439 0.042 Uiso 1 1 calc R
C12 C 0.3781(6) 0.9230(5) 0.0844(4) 0.0386(17) Uani 1 1 d .
H12A H 0.3958 0.9401 0.0362 0.046 Uiso 1 1 calc R
H12B H 0.4315 0.9519 0.1132 0.046 Uiso 1 1 calc R
C13 C 0.2399(7) 0.9681(5) 0.1006(4) 0.0412(18) Uani 1 1 d .
H13A H 0.1878 0.9498 0.0653 0.049 Uiso 1 1 calc R
H13B H 0.2181 0.9386 0.1447 0.049 Uiso 1 1 calc R
C14 C 0.2050(7) 1.0794(5) 0.1044(4) 0.0372(17) Uani 1 1 d .
H14A H 0.1189 1.0993 0.1230 0.045 Uiso 1 1 calc R
H14B H 0.2621 1.0989 0.1364 0.045 Uiso 1 1 calc R
C15 C 0.2118(6) 1.1335(5) 0.0357(3) 0.0329(16) Uani 1 1 d .
H15B H 0.1643 1.1075 0.0018 0.039 Uiso 1 1 calc R
H15A H 0.3002 1.1217 0.0201 0.039 Uiso 1 1 calc R
C16 C 0.2735(6) 1.3074(5) 0.0753(3) 0.0339(16) Uani 1 1 d .
C17 C 0.3423(8) 1.4374(6) 0.1102(5) 0.067(3) Uani 1 1 d .
H17A H 0.3280 1.5038 0.1211 0.080 Uiso 1 1 calc R
C18 C 0.4616(8) 1.3770(6) 0.1209(5) 0.067(3) Uani 1 1 d .
H18A H 0.5279 1.4026 0.1368 0.080 Uiso 1 1 calc R
C19 C 0.4806(7) 1.2789(5) 0.1075(4) 0.044(2) Uani 1 1 d .
C20 C 0.6048(7) 1.2089(5) 0.1141(4) 0.0412(18) Uani 1 1 d .
C21 C 0.7159(7) 1.2388(6) 0.0975(4) 0.053(2) Uani 1 1 d .
H21A H 0.7119 1.3047 0.0828 0.064 Uiso 1 1 calc R
C22 C 0.8307(8) 1.1736(7) 0.1024(5) 0.059(2) Uani 1 1 d .
H22A H 0.9052 1.1949 0.0915 0.071 Uiso 1 1 calc R
C23 C 0.8369(8) 1.0772(7) 0.1232(5) 0.072(3) Uani 1 1 d .
H23A H 0.9160 1.0326 0.1273 0.087 Uiso 1 1 calc R
C24 C 0.7305(8) 1.0456(7) 0.1377(6) 0.083(4) Uani 1 1 d .
H24A H 0.7361 0.9792 0.1517 0.100 Uiso 1 1 calc R
C25 C 0.6138(8) 1.1098(7) 0.1321(6) 0.074(3) Uani 1 1 d .
H25A H 0.5400 1.0865 0.1406 0.088 Uiso 1 1 calc R
Cu3 Cu 0.95780(9) 0.02516(7) 0.42964(5) 0.0445(2) Uani 1 1 d .
Cu4 Cu 0.90836(8) 0.18751(7) 0.57057(5) 0.0387(2) Uani 1 1 d .
I3 I 1.10743(4) 0.11761(4) 0.49598(2) 0.03888(13) Uani 1 1 d .
I4 I 1.06890(4) -0.06504(3) 0.31650(2) 0.03756(13) Uani 1 1 d .
N5 N 0.6651(5) 0.2929(4) 0.4023(3) 0.0307(13) Uani 1 1 d .
N6 N 0.8223(5) 0.1446(4) 0.3904(3) 0.0350(13) Uani 1 1 d .
N7 N 0.1263(5) 0.5026(4) 0.4050(3) 0.0342(13) Uani 1 1 d .
N8 N 0.0995(5) 0.6781(4) 0.3914(3) 0.0352(14) Uani 1 1 d .
S3 S 0.72627(16) 0.17276(13) 0.51435(8) 0.0309(4) Uani 1 1 d .
S4 S 0.14644(18) 0.60127(13) 0.51582(9) 0.0380(4) Uani 1 1 d .
C26 C 0.7377(6) 0.2085(5) 0.4258(3) 0.0310(15) Uani 1 1 d .
C27 C 0.8310(8) 0.1700(6) 0.3231(4) 0.051(2) Uani 1 1 d .
H27A H 0.8870 0.1268 0.2951 0.061 Uiso 1 1 calc R
C28 C 0.7620(8) 0.2557(6) 0.2939(4) 0.055(2) Uani 1 1 d .
H28A H 0.7695 0.2713 0.2467 0.066 Uiso 1 1 calc R
C29 C 0.6800(7) 0.3201(5) 0.3354(4) 0.0391(18) Uani 1 1 d .
C30 C 0.6059(7) 0.4169(5) 0.3102(4) 0.0362(16) Uani 1 1 d .
C31 C 0.6508(8) 0.4684(6) 0.2564(4) 0.056(2) Uani 1 1 d .
H31A H 0.7287 0.4414 0.2352 0.067 Uiso 1 1 calc R
C32 C 0.5803(11) 0.5600(6) 0.2338(5) 0.071(3) Uani 1 1 d .
H32A H 0.6105 0.5941 0.1966 0.085 Uiso 1 1 calc R
C33 C 0.4672(10) 0.6025(7) 0.2645(5) 0.067(3) Uani 1 1 d .
H33A H 0.4205 0.6648 0.2485 0.080 Uiso 1 1 calc R
C34 C 0.4240(8) 0.5524(6) 0.3189(5) 0.058(2) Uani 1 1 d .
H34A H 0.3474 0.5806 0.3409 0.070 Uiso 1 1 calc R
C35 C 0.4933(7) 0.4598(6) 0.3418(4) 0.049(2) Uani 1 1 d .
H35A H 0.4631 0.4260 0.3793 0.059 Uiso 1 1 calc R
C36 C 0.5920(6) 0.2646(5) 0.5441(3) 0.0307(15) Uani 1 1 d .
H36A H 0.5959 0.2665 0.5942 0.037 Uiso 1 1 calc R
H36B H 0.5973 0.3296 0.5241 0.037 Uiso 1 1 calc R
C37 C 0.4675(6) 0.2444(5) 0.5252(4) 0.0393(18) Uani 1 1 d .
H37A H 0.4676 0.1759 0.5396 0.047 Uiso 1 1 calc R
H37B H 0.4596 0.2509 0.4751 0.047 Uiso 1 1 calc R
C38 C 0.3519(7) 0.3120(5) 0.5570(4) 0.0399(18) Uani 1 1 d .
H38A H 0.3652 0.3122 0.6066 0.048 Uiso 1 1 calc R
H38B H 0.2781 0.2842 0.5506 0.048 Uiso 1 1 calc R
C39 C 0.3221(6) 0.4187(5) 0.5275(4) 0.0350(16) Uani 1 1 d .
H39A H 0.3841 0.4528 0.5442 0.042 Uiso 1 1 calc R
H39B H 0.3290 0.4191 0.4772 0.042 Uiso 1 1 calc R
C40 C 0.1902(6) 0.4732(5) 0.5480(3) 0.0341(16) Uani 1 1 d .
H40A H 0.1839 0.4711 0.5983 0.041 Uiso 1 1 calc R
H40B H 0.1291 0.4384 0.5311 0.041 Uiso 1 1 calc R
C41 C 0.1216(6) 0.5906(5) 0.4287(3) 0.0311(15) Uani 1 1 d .
C42 C 0.0814(7) 0.6690(5) 0.3235(4) 0.045(2) Uani 1 1 d .
H42A H 0.0662 0.7268 0.2947 0.054 Uiso 1 1 calc R
C43 C 0.0835(8) 0.5832(5) 0.2943(4) 0.050(2) Uani 1 1 d .
H43A H 0.0706 0.5812 0.2468 0.060 Uiso 1 1 calc R
C44 C 0.1055(7) 0.4984(5) 0.3368(4) 0.0407(18) Uani 1 1 d .
C45 C 0.1126(7) 0.3992(5) 0.3123(4) 0.0407(18) Uani 1 1 d .
C46 C 0.0606(9) 0.3884(6) 0.2493(4) 0.056(2) Uani 1 1 d .
H46A H 0.0191 0.4445 0.2229 0.067 Uiso 1 1 calc R
C47 C 0.0696(10) 0.2951(7) 0.2252(5) 0.072(3) Uani 1 1 d .
H47A H 0.0344 0.2886 0.1825 0.087 Uiso 1 1 calc R
C48 C 0.1281(12) 0.2145(7) 0.2622(5) 0.083(4) Uani 1 1 d .
H48A H 0.1350 0.1514 0.2458 0.100 Uiso 1 1 calc R
C49 C 0.1771(13) 0.2256(7) 0.3238(5) 0.103(4) Uani 1 1 d .
H49A H 0.2183 0.1690 0.3497 0.124 Uiso 1 1 calc R
C50 C 0.1689(12) 0.3176(6) 0.3502(5) 0.089(4) Uani 1 1 d .
H50A H 0.2019 0.3228 0.3937 0.106 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
N2 Cu1 S2 117.44(16) . 2_675
N2 Cu1 I2 110.73(15) . .
S2 Cu1 I2 112.12(6) 2_675 .
N2 Cu1 I1 104.31(15) . .
S2 Cu1 I1 100.00(6) 2_675 .
I2 Cu1 I1 111.36(4) . .
N2 Cu1 Cu2 142.12(16) . .
S2 Cu1 Cu2 99.45(7) 2_675 .
I2 Cu1 Cu2 57.78(3) . .
I1 Cu1 Cu2 58.22(3) . .
N4 Cu2 I2 120.80(18) 1_645 .
N4 Cu2 I1 106.22(16) 1_645 .
I2 Cu2 I1 110.06(5) . .
N4 Cu2 I2 99.46(19) 1_645 2_765
I2 Cu2 I2 114.33(4) . 2_765
I1 Cu2 I2 104.33(4) . 2_765
N4 Cu2 Cu1 152.68(18) 1_645 .
I2 Cu2 Cu1 56.81(3) . .
I1 Cu2 Cu1 57.77(3) . .
I2 Cu2 Cu1 105.83(5) 2_765 .
N4 Cu2 Cu2 128.26(17) 1_645 2_765
I2 Cu2 Cu2 58.37(4) . 2_765
I1 Cu2 Cu2 122.90(6) . 2_765
I2 Cu2 Cu2 55.97(4) 2_765 2_765
Cu1 Cu2 Cu2 75.94(5) . 2_765
Cu1 I1 Cu2 64.02(4) . .
Cu1 I2 Cu2 65.41(4) . .
Cu1 I2 Cu2 83.10(4) . 2_765
Cu2 I2 Cu2 65.67(4) . 2_765
C1 N1 C4 117.1(6) . .
C2 N2 C1 114.5(6) . .
C2 N2 Cu1 118.8(5) . .
C1 N2 Cu1 126.5(5) . .
C16 N3 C19 116.9(6) . .
C17 N4 C16 115.0(6) . .
C17 N4 Cu2 118.0(5) . 1_465
C16 N4 Cu2 126.3(4) . 1_465
C1 S1 C11 102.8(3) . .
C16 S2 C15 103.1(3) . .
C16 S2 Cu1 108.4(2) . 2_675
C15 S2 Cu1 107.1(2) . 2_675
N1 C1 N2 126.6(6) . .
N1 C1 S1 120.2(5) . .
N2 C1 S1 113.2(5) . .
N2 C2 C3 123.4(7) . .
N2 C2 H2A 118.3 . .
C3 C2 H2A 118.3 . .
C2 C3 C4 118.0(7) . .
C2 C3 H3B 121.0 . .
C4 C3 H3B 121.0 . .
N1 C4 C3 120.4(7) . .
N1 C4 C5 117.8(6) . .
C3 C4 C5 121.7(6) . .
C10 C5 C6 118.2(7) . .
C10 C5 C4 120.6(6) . .
C6 C5 C4 121.3(6) . .
C7 C6 C5 120.7(7) . .
C7 C6 H6A 119.7 . .
C5 C6 H6A 119.7 . .
C8 C7 C6 120.8(7) . .
C8 C7 H7B 119.6 . .
C6 C7 H7B 119.6 . .
C7 C8 C9 118.8(7) . .
C7 C8 H8B 120.6 . .
C9 C8 H8B 120.6 . .
C10 C9 C8 121.1(7) . .
C10 C9 H9A 119.4 . .
C8 C9 H9A 119.4 . .
C9 C10 C5 120.5(6) . .
C9 C10 H10A 119.8 . .
C5 C10 H10A 119.8 . .
C12 C11 S1 116.5(5) . .
C12 C11 H11A 108.2 . .
S1 C11 H11A 108.2 . .
C12 C11 H11B 108.2 . .
S1 C11 H11B 108.2 . .
H11A C11 H11B 107.3 . .
C11 C12 C13 113.1(5) . .
C11 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
C11 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 C13 C12 115.8(6) . .
C14 C13 H13A 108.3 . .
C12 C13 H13A 108.3 . .
C14 C13 H13B 108.3 . .
C12 C13 H13B 108.3 . .
H13A C13 H13B 107.4 . .
C15 C14 C13 113.2(6) . .
C15 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C14 C15 S2 112.0(5) . .
C14 C15 H15B 109.2 . .
S2 C15 H15B 109.2 . .
C14 C15 H15A 109.2 . .
S2 C15 H15A 109.2 . .
H15B C15 H15A 107.9 . .
N3 C16 N4 126.7(6) . .
N3 C16 S2 118.6(5) . .
N4 C16 S2 114.6(5) . .
N4 C17 C18 122.7(8) . .
N4 C17 H17A 118.6 . .
C18 C17 H17A 118.6 . .
C19 C18 C17 118.4(7) . .
C19 C18 H18A 120.8 . .
C17 C18 H18A 120.8 . .
N3 C19 C18 120.1(7) . .
N3 C19 C20 116.9(6) . .
C18 C19 C20 123.1(6) . .
C25 C20 C21 117.9(7) . .
C25 C20 C19 121.0(7) . .
C21 C20 C19 120.9(6) . .
C22 C21 C20 121.0(7) . .
C22 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
C21 C22 C23 119.8(8) . .
C21 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
C24 C23 C22 120.5(8) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C23 C24 C25 120.6(8) . .
C23 C24 H24A 119.7 . .
C25 C24 H24A 119.7 . .
C24 C25 C20 120.1(7) . .
C24 C25 H25A 119.9 . .
C20 C25 H25A 119.9 . .
N6 Cu3 I3 120.97(16) . 2_756
N6 Cu3 I3 100.86(16) . .
I3 Cu3 I3 113.58(4) 2_756 .
N6 Cu3 I4 104.38(17) . .
I3 Cu3 I4 103.61(4) 2_756 .
I3 Cu3 I4 113.48(4) . .
N6 Cu3 Cu3 129.63(18) . 2_756
I3 Cu3 Cu3 57.92(4) 2_756 2_756
I3 Cu3 Cu3 55.66(4) . 2_756
I4 Cu3 Cu3 125.48(6) . 2_756
N6 Cu3 Cu4 150.85(16) . 2_756
I3 Cu3 Cu4 54.92(3) 2_756 2_756
I3 Cu3 Cu4 106.77(4) . 2_756
I4 Cu3 Cu4 55.96(4) . 2_756
Cu3 Cu3 Cu4 75.46(5) 2_756 2_756
N8 Cu4 S3 115.22(16) 2_666 .
N8 Cu4 I3 115.58(17) 2_666 .
S3 Cu4 I3 109.79(6) . .
N8 Cu4 I4 103.69(16) 2_666 2_756
S3 Cu4 I4 106.66(6) . 2_756
I3 Cu4 I4 104.75(4) . 2_756
N8 Cu4 Cu3 146.95(15) 2_666 2_756
S3 Cu4 Cu3 96.88(6) . 2_756
I3 Cu4 Cu3 55.27(4) . 2_756
I4 Cu4 Cu3 56.91(4) 2_756 2_756
Cu4 I3 Cu3 69.81(4) . 2_756
Cu4 I3 Cu3 85.94(4) . .
Cu3 I3 Cu3 66.42(4) 2_756 .
Cu4 I4 Cu3 67.12(4) 2_756 .
C26 N5 C29 117.2(6) . .
C26 N6 C27 114.9(6) . .
C26 N6 Cu3 127.2(5) . .
C27 N6 Cu3 117.1(5) . .
C41 N7 C44 117.4(6) . .
C42 N8 C41 113.3(6) . .
C42 N8 Cu4 121.0(4) . 2_666
C41 N8 Cu4 125.7(5) . 2_666
C26 S3 C36 102.9(3) . .
C26 S3 Cu4 109.2(2) . .
C36 S3 Cu4 109.3(2) . .
C41 S4 C40 102.5(3) . .
N5 C26 N6 127.3(6) . .
N5 C26 S3 118.6(5) . .
N6 C26 S3 114.1(5) . .
N6 C27 C28 122.5(8) . .
N6 C27 H27A 118.7 . .
C28 C27 H27A 118.7 . .
C27 C28 C29 118.7(7) . .
C27 C28 H28A 120.7 . .
C29 C28 H28A 120.7 . .
N5 C29 C28 119.2(6) . .
N5 C29 C30 117.5(7) . .
C28 C29 C30 123.3(7) . .
C35 C30 C31 119.0(7) . .
C35 C30 C29 120.5(6) . .
C31 C30 C29 120.4(7) . .
C30 C31 C32 119.5(8) . .
C30 C31 H31A 120.3 . .
C32 C31 H31A 120.3 . .
C33 C32 C31 121.8(8) . .
C33 C32 H32A 119.1 . .
C31 C32 H32A 119.1 . .
C34 C33 C32 118.7(8) . .
C34 C33 H33A 120.7 . .
C32 C33 H33A 120.7 . .
C33 C34 C35 120.2(8) . .
C33 C34 H34A 119.9 . .
C35 C34 H34A 119.9 . .
C30 C35 C34 120.8(7) . .
C30 C35 H35A 119.6 . .
C34 C35 H35A 119.6 . .
C37 C36 S3 112.8(5) . .
C37 C36 H36A 109.0 . .
S3 C36 H36A 109.0 . .
C37 C36 H36B 109.0 . .
S3 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
C36 C37 C38 114.7(6) . .
C36 C37 H37A 108.6 . .
C38 C37 H37A 108.6 . .
C36 C37 H37B 108.6 . .
C38 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C37 C38 C39 115.0(6) . .
C37 C38 H38A 108.5 . .
C39 C38 H38A 108.5 . .
C37 C38 H38B 108.5 . .
C39 C38 H38B 108.5 . .
H38A C38 H38B 107.5 . .
C40 C39 C38 111.3(5) . .
C40 C39 H39A 109.4 . .
C38 C39 H39A 109.4 . .
C40 C39 H39B 109.4 . .
C38 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C39 C40 S4 114.6(4) . .
C39 C40 H40A 108.6 . .
S4 C40 H40A 108.6 . .
C39 C40 H40B 108.6 . .
S4 C40 H40B 108.6 . .
H40A C40 H40B 107.6 . .
N7 C41 N8 126.6(6) . .
N7 C41 S4 119.8(5) . .
N8 C41 S4 113.7(5) . .
C43 C42 N8 124.8(7) . .
C43 C42 H42A 117.6 . .
N8 C42 H42A 117.6 . .
C42 C43 C44 117.4(7) . .
C42 C43 H43A 121.3 . .
C44 C43 H43A 121.3 . .
N7 C44 C43 120.5(7) . .
N7 C44 C45 115.9(6) . .
C43 C44 C45 123.6(7) . .
C50 C45 C46 118.8(7) . .
C50 C45 C44 121.0(7) . .
C46 C45 C44 120.2(7) . .
C47 C46 C45 120.4(8) . .
C47 C46 H46A 119.8 . .
C45 C46 H46A 119.8 . .
C48 C47 C46 120.6(9) . .
C48 C47 H47A 119.7 . .
C46 C47 H47A 119.7 . .
C47 C48 C49 118.7(9) . .
C47 C48 H48A 120.7 . .
C49 C48 H48A 120.7 . .
C48 C49 C50 122.6(10) . .
C48 C49 H49A 118.7 . .
C50 C49 H49A 118.7 . .
C45 C50 C49 118.9(9) . .
C45 C50 H50A 120.6 . .
C49 C50 H50A 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.047(6) .
Cu1 S2 2.323(2) 2_675
Cu1 I2 2.6088(11) .
Cu1 I1 2.6675(10) .
Cu1 Cu2 2.8346(17) .
Cu2 N4 2.065(6) 1_645
Cu2 I2 2.6374(11) .
Cu2 I1 2.6805(12) .
Cu2 I2 2.7097(12) 2_765
Cu2 Cu2 2.8998(19) 2_765
I2 Cu2 2.7097(12) 2_765
N1 C1 1.330(8) .
N1 C4 1.346(8) .
N2 C2 1.344(8) .
N2 C1 1.358(8) .
N3 C16 1.333(9) .
N3 C19 1.353(8) .
N4 C17 1.321(9) .
N4 C16 1.354(9) .
N4 Cu2 2.065(6) 1_465
S1 C1 1.751(7) .
S1 C11 1.797(7) .
S2 C16 1.767(7) .
S2 C15 1.823(7) .
S2 Cu1 2.323(2) 2_675
C2 C3 1.359(10) .
C2 H2A 0.9400 .
C3 C4 1.396(10) .
C3 H3B 0.9400 .
C4 C5 1.469(10) .
C5 C10 1.394(9) .
C5 C6 1.397(9) .
C6 C7 1.372(10) .
C6 H6A 0.9400 .
C7 C8 1.371(10) .
C7 H7B 0.9400 .
C8 C9 1.394(9) .
C8 H8B 0.9400 .
C9 C10 1.359(10) .
C9 H9A 0.9400 .
C10 H10A 0.9400 .
C11 C12 1.507(9) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 C13 1.523(10) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 C14 1.517(9) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C14 C15 1.510(9) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C15 H15B 0.9800 .
C15 H15A 0.9800 .
C17 C18 1.387(11) .
C17 H17A 0.9400 .
C18 C19 1.375(10) .
C18 H18A 0.9400 .
C19 C20 1.477(10) .
C20 C25 1.390(10) .
C20 C21 1.390(9) .
C21 C22 1.366(11) .
C21 H21A 0.9400 .
C22 C23 1.371(12) .
C22 H22A 0.9400 .
C23 C24 1.347(11) .
C23 H23A 0.9400 .
C24 C25 1.377(12) .
C24 H24A 0.9400 .
C25 H25A 0.9400 .
Cu3 N6 2.077(6) .
Cu3 I3 2.6177(13) 2_756
Cu3 I3 2.6863(13) .
Cu3 I4 2.7185(14) .
Cu3 Cu3 2.906(2) 2_756
Cu3 Cu4 2.9895(16) 2_756
Cu4 N8 2.037(6) 2_666
Cu4 S3 2.3375(19) .
Cu4 I3 2.6065(14) .
Cu4 I4 2.6888(13) 2_756
Cu4 Cu3 2.9895(16) 2_756
I3 Cu3 2.6177(13) 2_756
I4 Cu4 2.6888(13) 2_756
N5 C26 1.321(8) .
N5 C29 1.353(8) .
N6 C26 1.334(9) .
N6 C27 1.346(9) .
N7 C41 1.326(8) .
N7 C44 1.358(9) .
N8 C42 1.358(9) .
N8 C41 1.360(8) .
N8 Cu4 2.037(6) 2_666
S3 C26 1.778(7) .
S3 C36 1.815(7) .
S4 C41 1.744(7) .
S4 C40 1.819(7) .
C27 C28 1.358(10) .
C27 H27A 0.9400 .
C28 C29 1.392(11) .
C28 H28A 0.9400 .
C29 C30 1.469(10) .
C30 C35 1.381(10) .
C30 C31 1.381(10) .
C31 C32 1.385(11) .
C31 H31A 0.9400 .
C32 C33 1.375(13) .
C32 H32A 0.9400 .
C33 C34 1.372(11) .
C33 H33A 0.9400 .
C34 C35 1.392(10) .
C34 H34A 0.9400 .
C35 H35A 0.9400 .
C36 C37 1.500(8) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 C38 1.529(10) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C38 C39 1.531(9) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 C40 1.517(9) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C42 C43 1.348(10) .
C42 H42A 0.9400 .
C43 C44 1.384(10) .
C43 H43A 0.9400 .
C44 C45 1.473(10) .
C45 C50 1.350(11) .
C45 C46 1.393(10) .
C46 C47 1.388(11) .
C46 H46A 0.9400 .
C47 C48 1.338(13) .
C47 H47A 0.9400 .
C48 C49 1.353(13) .
C48 H48A 0.9400 .
C49 C50 1.392(12) .
C49 H49A 0.9400 .
C50 H50A 0.9400 .
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
C2 H2A I1 0.94 3.00 3.687(8) 130.8 .
C7 H7B S3 0.94 2.87 3.796(8) 167.1 1_565
C9 H9A I4 0.94 2.97 3.792(7) 146.5 1_465
C15 H15A N3 0.98 2.51 2.884(8) 102.1 .
C17 H17A I1 0.94 3.00 3.721(8) 134.1 1_465
C27 H27A I4 0.94 2.95 3.687(8) 135.8 .
C36 H36B N5 0.98 2.51 2.887(9) 102.4 .
C39 H39B N7 0.98 2.64 3.218(9) 118.1 .
C42 H42A I4 0.94 2.96 3.677(7) 133.6 1_465
C50 H50A N7 0.94 2.47 2.783(11) 99.2 .
