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#$Date: 2019-11-25 00:45:15 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/02/4350226.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_4350226
loop_
_publ_author_name
'Peng, Rong'
'Li, Dan'
'Wu, Tao'
'Zhou, Xiao-Ping'
'Ng, Seik Weng'
_publ_section_title
;
 Increasing structure dimensionality of copper(I) complexes by varying the
 flexible thioether ligand geometry and counteranions.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4035
_journal_page_last               4046
_journal_paper_doi               10.1021/ic060074x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Cu2(C16H14N4S2)2I2?&#x00A1;&#x00E8;CH3CN]n'
_chemical_formula_sum            'C34 H31 Cu2 I2 N9 S4'
_chemical_formula_weight         1074.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           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                99.3930(10)
_cell_angle_beta                 101.4570(10)
_cell_angle_gamma                109.8780(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5768(6)
_cell_length_b                   12.7908(6)
_cell_length_c                   15.2079(7)
_cell_measurement_reflns_used    17397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.41
_cell_volume                     2009.47(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17397
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  0.7643
_exptl_absorpt_correction_T_min  0.6289
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0467P)²+0.5728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                7741
_reflns_number_total             8989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060074xrom20060115_103604.cif
_cod_data_source_block           Complex_3
_cod_original_cell_volume        2009.46(17)
_cod_original_sg_symbol_H-M      triclinic
_cod_database_code               4350226
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
I1 I 1.007140(17) 0.969008(15) 0.738074(13) 0.04523(7) Uani 1 1 d .
I2 I 0.587529(18) 0.826534(15) 0.672965(14) 0.04907(7) Uani 1 1 d .
Cu2 Cu 0.79513(4) 1.01793(3) 0.71325(3) 0.04867(10) Uani 1 1 d .
Cu1 Cu 0.80371(4) 0.78398(3) 0.71270(2) 0.05171(10) Uani 1 1 d .
N5 N 0.7966(2) 1.09159(19) 0.60371(16) 0.0416(5) Uani 1 1 d .
S2 S 0.99141(8) 0.64579(7) 0.70302(6) 0.0575(2) Uani 1 1 d .
S1 S 0.95982(9) 0.29329(7) 0.80498(6) 0.0649(2) Uani 1 1 d .
S3 S 0.61619(9) 1.15101(8) 0.64709(7) 0.0647(2) Uani 1 1 d .
S4 S 0.65328(12) 1.54217(8) 0.75512(6) 0.0867(4) Uani 1 1 d .
N4 N 0.7837(2) 0.65560(19) 0.60404(15) 0.0434(5) Uani 1 1 d .
N7 N 0.8048(2) 1.75175(19) 0.84196(16) 0.0445(5) Uani 1 1 d .
N2 N 0.8104(2) 0.11123(19) 0.84245(17) 0.0448(5) Uani 1 1 d .
C29 C 0.7331(3) 1.6524(2) 0.85570(19) 0.0466(7) Uani 1 1 d .
N8 N 0.7149(3) 1.6339(2) 0.93624(19) 0.0627(7) Uani 1 1 d .
N3 N 0.8331(3) 0.4959(2) 0.54693(18) 0.0560(6) Uani 1 1 d .
N1 N 0.8937(4) 0.2830(2) 0.9625(2) 0.0797(10) Uani 1 1 d .
C4 C 0.8796(3) 0.2242(2) 0.8784(2) 0.0488(7) Uani 1 1 d .
C13 C 0.8560(3) 0.5930(2) 0.60712(19) 0.0434(6) Uani 1 1 d .
C16 C 0.6821(3) 0.6174(3) 0.5298(2) 0.0521(7) Uani 1 1 d .
H16 H 0.6309 0.6596 0.5230 0.062 Uiso 1 1 calc R
C3 C 0.7527(4) 0.0558(3) 0.8988(2) 0.0623(9) Uani 1 1 d .
H3 H 0.7043 -0.0226 0.8772 0.075 Uiso 1 1 calc R
C20 C 0.7292(3) 1.1568(2) 0.5855(2) 0.0453(6) Uani 1 1 d .
C22 C 0.4559(3) 1.2647(2) 0.6502(2) 0.0437(6) Uani 1 1 d .
C11 C 1.1556(3) 0.5544(2) 0.77457(19) 0.0456(6) Uani 1 1 d .
C6 C 1.1411(3) 0.5133(2) 0.8527(2) 0.0466(6) Uani 1 1 d .
C17 C 0.8795(3) 1.0910(3) 0.5538(2) 0.0509(7) Uani 1 1 d .
H17 H 0.9271 1.0460 0.5631 0.061 Uiso 1 1 calc R
C14 C 0.7273(3) 0.4584(3) 0.4761(2) 0.0586(8) Uani 1 1 d .
H14 H 0.7053 0.3886 0.4340 0.070 Uiso 1 1 calc R
C12 C 1.0447(3) 0.5269(3) 0.6916(2) 0.0576(8) Uani 1 1 d .
H12A H 0.9758 0.4562 0.6890 0.069 Uiso 1 1 calc R
H12B H 1.0709 0.5171 0.6351 0.069 Uiso 1 1 calc R
N6 N 0.7416(3) 1.2212(3) 0.5257(2) 0.0678(8) Uani 1 1 d .
C30 C 0.8638(3) 1.8386(3) 0.9172(2) 0.0583(8) Uani 1 1 d .
H30 H 0.9154 1.9093 0.9110 0.070 Uiso 1 1 calc R
C15 C 0.6510(3) 0.5183(3) 0.4635(2) 0.0574(8) Uani 1 1 d .
H15 H 0.5806 0.4932 0.4120 0.069 Uiso 1 1 calc R
C10 C 1.2773(3) 0.6239(3) 0.7738(2) 0.0594(8) Uani 1 1 d .
H10 H 1.2875 0.6526 0.7222 0.071 Uiso 1 1 calc R
C21 C 0.5715(3) 1.2666(3) 0.6178(3) 0.0575(8) Uani 1 1 d .
H21A H 0.6420 1.3398 0.6472 0.069 Uiso 1 1 calc R
H21B H 0.5523 1.2574 0.5512 0.069 Uiso 1 1 calc R
C18 C 0.8968(4) 1.1543(4) 0.4893(3) 0.0706(10) Uani 1 1 d .
H18 H 0.9541 1.1526 0.4546 0.085 Uiso 1 1 calc R
C32 C 0.7742(4) 1.7228(3) 1.0092(2) 0.0724(10) Uani 1 1 d .
H32 H 0.7628 1.7137 1.0667 0.087 Uiso 1 1 calc R
C5 C 1.0132(4) 0.4452(3) 0.8635(3) 0.0678(10) Uani 1 1 d .
H5A H 0.9513 0.4752 0.8377 0.081 Uiso 1 1 calc R
H5B H 1.0185 0.4529 0.9289 0.081 Uiso 1 1 calc R
C27 C 0.4615(3) 1.3360(2) 0.7317(2) 0.0557(8) Uani 1 1 d .
C7 C 1.2493(4) 0.5419(3) 0.9246(2) 0.0649(9) Uani 1 1 d .
H7 H 1.2407 0.5136 0.9765 0.078 Uiso 1 1 calc R
C23 C 0.3388(3) 1.1895(3) 0.5934(2) 0.0585(8) Uani 1 1 d .
H23 H 0.3351 1.1401 0.5398 0.070 Uiso 1 1 calc R
C8 C 1.3684(4) 0.6101(3) 0.9225(3) 0.0768(11) Uani 1 1 d .
H8 H 1.4390 0.6278 0.9723 0.092 Uiso 1 1 calc R
C31 C 0.8518(4) 1.8282(3) 1.0029(2) 0.0737(11) Uani 1 1 d .
H31 H 0.8942 1.8897 1.0549 0.088 Uiso 1 1 calc R
C9 C 1.3823(3) 0.6516(3) 0.8464(3) 0.0734(10) Uani 1 1 d .
H9 H 1.4625 0.6984 0.8441 0.088 Uiso 1 1 calc R
C24 C 0.2285(4) 1.1851(4) 0.6133(3) 0.0821(12) Uani 1 1 d .
H24 H 0.1506 1.1334 0.5734 0.098 Uiso 1 1 calc R
C26 C 0.3460(5) 1.3311(3) 0.7500(3) 0.0832(13) Uani 1 1 d .
H26 H 0.3470 1.3796 0.8031 0.100 Uiso 1 1 calc R
C2 C 0.7614(5) 0.1092(3) 0.9864(3) 0.0929(15) Uani 1 1 d .
H2 H 0.7204 0.0693 1.0246 0.112 Uiso 1 1 calc R
C19 C 0.8269(4) 1.2191(4) 0.4788(3) 0.0844(13) Uani 1 1 d .
H19 H 0.8387 1.2645 0.4368 0.101 Uiso 1 1 calc R
C28 C 0.5856(4) 1.4166(3) 0.7991(3) 0.0903(15) Uani 1 1 d .
H28A H 0.6446 1.3781 0.8076 0.108 Uiso 1 1 calc R
H28B H 0.5717 1.4405 0.8587 0.108 Uiso 1 1 calc R
C25 C 0.2313(4) 1.2551(4) 0.6901(4) 0.0927(15) Uani 1 1 d .
H25 H 0.1552 1.2523 0.7030 0.111 Uiso 1 1 calc R
C1 C 0.8328(6) 0.2231(4) 1.0150(3) 0.1004(17) Uani 1 1 d .
H1 H 0.8397 0.2617 1.0744 0.121 Uiso 1 1 calc R
C34 C 0.5976(7) 0.9294(7) 0.1471(8) 0.145(3) Uani 1 1 d .
C33 C 0.6343(7) 1.0108(7) 0.2335(6) 0.157(3) Uani 1 1 d .
H33A H 0.6692 1.0871 0.2253 0.235 Uiso 1 1 calc R
H33B H 0.6975 0.9984 0.2772 0.235 Uiso 1 1 calc R
H33C H 0.5609 1.0020 0.2565 0.235 Uiso 1 1 calc R
N9 N 0.5750(9) 0.8683(9) 0.0798(9) 0.272(6) Uani 1 1 d .
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'
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'
I I -0.4742 1.8119 '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
Cu1 I1 Cu2 69.308(13) . .
Cu2 I2 Cu1 68.576(13) . .
N5 Cu2 N2 120.38(9) . 1_565
N5 Cu2 I2 110.55(7) . .
N2 Cu2 I2 106.55(7) 1_565 .
N5 Cu2 I1 104.42(7) . .
N2 Cu2 I1 104.23(7) 1_565 .
I2 Cu2 I1 110.345(14) . .
N5 Cu2 Cu1 125.57(6) . .
N2 Cu2 Cu1 113.65(7) 1_565 .
I2 Cu2 Cu1 56.554(12) . .
I1 Cu2 Cu1 53.985(11) . .
N4 Cu1 N7 119.54(9) . 1_545
N4 Cu1 I1 112.37(7) . .
N7 Cu1 I1 106.30(6) 1_545 .
N4 Cu1 I2 106.05(7) . .
N7 Cu1 I2 100.59(7) 1_545 .
I1 Cu1 I2 111.380(15) . .
N4 Cu1 Cu2 129.62(6) . .
N7 Cu1 Cu2 110.20(7) 1_545 .
I1 Cu1 Cu2 56.707(11) . .
I2 Cu1 Cu2 54.871(11) . .
C17 N5 C20 115.7(2) . .
C17 N5 Cu2 120.8(2) . .
C20 N5 Cu2 122.83(19) . .
C13 S2 C12 101.04(14) . .
C4 S1 C5 102.51(15) . .
C20 S3 C21 99.88(14) . .
C29 S4 C28 103.11(16) . .
C13 N4 C16 115.4(2) . .
C13 N4 Cu1 123.70(18) . .
C16 N4 Cu1 120.1(2) . .
C30 N7 C29 115.7(3) . .
C30 N7 Cu1 119.1(2) . 1_565
C29 N7 Cu1 124.26(18) . 1_565
C3 N2 C4 115.5(3) . .
C3 N2 Cu2 118.7(2) . 1_545
C4 N2 Cu2 125.8(2) . 1_545
N8 C29 N7 126.1(3) . .
N8 C29 S4 119.5(2) . .
N7 C29 S4 114.3(2) . .
C32 N8 C29 116.2(3) . .
C13 N3 C14 115.8(3) . .
C4 N1 C1 115.8(3) . .
N1 C4 N2 125.8(3) . .
N1 C4 S1 119.7(2) . .
N2 C4 S1 114.5(2) . .
N3 C13 N4 126.5(3) . .
N3 C13 S2 118.3(2) . .
N4 C13 S2 115.2(2) . .
N4 C16 C15 122.4(3) . .
N4 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
N2 C3 C2 122.9(3) . .
N2 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
N6 C20 N5 125.5(3) . .
N6 C20 S3 119.4(2) . .
N5 C20 S3 115.0(2) . .
C23 C22 C27 119.0(3) . .
C23 C22 C21 117.0(3) . .
C27 C22 C21 124.0(3) . .
C10 C11 C6 118.4(3) . .
C10 C11 C12 119.0(3) . .
C6 C11 C12 122.5(3) . .
C7 C6 C11 118.1(3) . .
C7 C6 C5 119.2(3) . .
C11 C6 C5 122.6(3) . .
N5 C17 C18 122.3(3) . .
N5 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
N3 C14 C15 122.6(3) . .
N3 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C11 C12 S2 107.9(2) . .
C11 C12 H12A 110.1 . .
S2 C12 H12A 110.1 . .
C11 C12 H12B 110.1 . .
S2 C12 H12B 110.1 . .
H12A C12 H12B 108.4 . .
C20 N6 C19 116.5(3) . .
N7 C30 C31 122.6(3) . .
N7 C30 H30 118.7 . .
C31 C30 H30 118.7 . .
C14 C15 C16 117.1(3) . .
C14 C15 H15 121.4 . .
C16 C15 H15 121.4 . .
C9 C10 C11 122.1(3) . .
C9 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C22 C21 S3 109.5(2) . .
C22 C21 H21A 109.8 . .
S3 C21 H21A 109.8 . .
C22 C21 H21B 109.8 . .
S3 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
C19 C18 C17 116.9(3) . .
C19 C18 H18 121.6 . .
C17 C18 H18 121.6 . .
N8 C32 C31 122.3(3) . .
N8 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C6 C5 S1 111.0(2) . .
C6 C5 H5A 109.4 . .
S1 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
S1 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C22 C27 C26 118.0(3) . .
C22 C27 C28 122.2(3) . .
C26 C27 C28 119.8(4) . .
C8 C7 C6 122.7(3) . .
C8 C7 H7 118.6 . .
C6 C7 H7 118.6 . .
C24 C23 C22 121.9(3) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C9 C8 C7 119.2(3) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C30 C31 C32 117.0(3) . .
C30 C31 H31 121.5 . .
C32 C31 H31 121.5 . .
C8 C9 C10 119.5(4) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C25 C24 C23 120.2(4) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C25 C26 C27 120.5(3) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C1 C2 C3 116.6(4) . .
C1 C2 H2 121.7 . .
C3 C2 H2 121.7 . .
N6 C19 C18 123.1(3) . .
N6 C19 H19 118.5 . .
C18 C19 H19 118.5 . .
C27 C28 S4 109.4(2) . .
C27 C28 H28A 109.8 . .
S4 C28 H28A 109.8 . .
C27 C28 H28B 109.8 . .
S4 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
C24 C25 C26 120.4(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
N1 C1 C2 123.4(4) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
N9 C34 C33 176.7(11) . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6166(4) .
I1 Cu2 2.7040(4) .
I2 Cu2 2.6587(4) .
I2 Cu1 2.7125(5) .
Cu2 N5 2.044(2) .
Cu2 N2 2.066(2) 1_565
Cu2 Cu1 3.0262(6) .
Cu1 N4 2.045(2) .
Cu1 N7 2.072(2) 1_545
N5 C17 1.338(4) .
N5 C20 1.346(4) .
S2 C13 1.758(3) .
S2 C12 1.822(3) .
S1 C4 1.750(3) .
S1 C5 1.830(3) .
S3 C20 1.743(3) .
S3 C21 1.815(3) .
S4 C29 1.741(3) .
S4 C28 1.829(3) .
N4 C13 1.340(4) .
N4 C16 1.341(4) .
N7 C30 1.330(4) .
N7 C29 1.336(4) .
N7 Cu1 2.072(2) 1_565
N2 C3 1.336(4) .
N2 C4 1.346(4) .
N2 Cu2 2.066(2) 1_545
C29 N8 1.328(4) .
N8 C32 1.324(5) .
N3 C13 1.327(4) .
N3 C14 1.341(4) .
N1 C4 1.322(4) .
N1 C1 1.334(5) .
C16 C15 1.371(4) .
C16 H16 0.9300 .
C3 C2 1.361(5) .
C3 H3 0.9300 .
C20 N6 1.320(4) .
C22 C23 1.374(4) .
C22 C27 1.389(4) .
C22 C21 1.510(4) .
C11 C10 1.391(5) .
C11 C6 1.392(4) .
C11 C12 1.506(4) .
C6 C7 1.382(4) .
C6 C5 1.499(4) .
C17 C18 1.372(5) .
C17 H17 0.9300 .
C14 C15 1.359(5) .
C14 H14 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
N6 C19 1.332(4) .
C30 C31 1.361(5) .
C30 H30 0.9300 .
C15 H15 0.9300 .
C10 C9 1.368(5) .
C10 H10 0.9300 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C18 C19 1.348(5) .
C18 H18 0.9300 .
C32 C31 1.373(5) .
C32 H32 0.9300 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C27 C26 1.401(5) .
C27 C28 1.497(5) .
C7 C8 1.368(5) .
C7 H7 0.9300 .
C23 C24 1.355(5) .
C23 H23 0.9300 .
C8 C9 1.365(6) .
C8 H8 0.9300 .
C31 H31 0.9300 .
C9 H9 0.9300 .
C24 C25 1.337(6) .
C24 H24 0.9300 .
C26 C25 1.376(6) .
C26 H26 0.9300 .
C2 C1 1.351(6) .
C2 H2 0.9300 .
C19 H19 0.9300 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C25 H25 0.9300 .
C1 H1 0.9300 .
C34 N9 1.104(12) .
C34 C33 1.423(11) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
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
Cu1 I2 Cu2 N5 119.79(7) . .
Cu1 I2 Cu2 N2 -107.77(7) . 1_565
Cu1 I2 Cu2 I1 4.786(12) . .
Cu1 I1 Cu2 N5 -123.75(7) . .
Cu1 I1 Cu2 N2 109.10(7) . 1_565
Cu1 I1 Cu2 I2 -4.938(12) . .
Cu2 I1 Cu1 N4 123.69(7) . .
Cu2 I1 Cu1 N7 -103.80(7) . 1_545
Cu2 I1 Cu1 I2 4.873(12) . .
Cu2 I2 Cu1 N4 -127.51(7) . .
Cu2 I2 Cu1 N7 107.34(7) . 1_545
Cu2 I2 Cu1 I1 -4.981(13) . .
N5 Cu2 Cu1 N4 -10.84(12) . .
N2 Cu2 Cu1 N4 176.52(11) 1_565 .
I2 Cu2 Cu1 N4 81.74(9) . .
I1 Cu2 Cu1 N4 -92.71(9) . .
N5 Cu2 Cu1 N7 178.54(10) . 1_545
N2 Cu2 Cu1 N7 5.90(11) 1_565 1_545
I2 Cu2 Cu1 N7 -88.89(7) . 1_545
I1 Cu2 Cu1 N7 96.66(7) . 1_545
N5 Cu2 Cu1 I1 81.88(8) . .
N2 Cu2 Cu1 I1 -90.77(8) 1_565 .
I2 Cu2 Cu1 I1 174.450(14) . .
N5 Cu2 Cu1 I2 -92.57(8) . .
N2 Cu2 Cu1 I2 94.78(8) 1_565 .
I1 Cu2 Cu1 I2 -174.450(14) . .
N2 Cu2 N5 C17 125.9(2) 1_565 .
I2 Cu2 N5 C17 -109.2(2) . .
I1 Cu2 N5 C17 9.5(2) . .
Cu1 Cu2 N5 C17 -46.3(2) . .
N2 Cu2 N5 C20 -44.4(3) 1_565 .
I2 Cu2 N5 C20 80.5(2) . .
I1 Cu2 N5 C20 -160.8(2) . .
Cu1 Cu2 N5 C20 143.44(19) . .
N7 Cu1 N4 C13 -51.7(3) 1_545 .
I1 Cu1 N4 C13 73.9(2) . .
I2 Cu1 N4 C13 -164.2(2) . .
Cu2 Cu1 N4 C13 138.4(2) . .
N7 Cu1 N4 C16 117.5(2) 1_545 .
I1 Cu1 N4 C16 -116.9(2) . .
I2 Cu1 N4 C16 5.0(2) . .
Cu2 Cu1 N4 C16 -52.3(3) . .
C30 N7 C29 N8 0.9(5) . .
Cu1 N7 C29 N8 -168.3(3) 1_565 .
C30 N7 C29 S4 178.0(3) . .
Cu1 N7 C29 S4 8.8(3) 1_565 .
C28 S4 C29 N8 -10.7(4) . .
C28 S4 C29 N7 172.0(3) . .
N7 C29 N8 C32 -0.1(5) . .
S4 C29 N8 C32 -177.1(3) . .
C1 N1 C4 N2 -0.2(6) . .
C1 N1 C4 S1 -177.8(4) . .
C3 N2 C4 N1 -0.4(5) . .
Cu2 N2 C4 N1 -177.0(3) 1_545 .
C3 N2 C4 S1 177.3(3) . .
Cu2 N2 C4 S1 0.7(4) 1_545 .
C5 S1 C4 N1 -13.7(4) . .
C5 S1 C4 N2 168.4(3) . .
C14 N3 C13 N4 0.5(5) . .
C14 N3 C13 S2 178.8(3) . .
C16 N4 C13 N3 -3.4(4) . .
Cu1 N4 C13 N3 166.3(2) . .
C16 N4 C13 S2 178.3(2) . .
Cu1 N4 C13 S2 -12.0(3) . .
C12 S2 C13 N3 -7.7(3) . .
C12 S2 C13 N4 170.7(2) . .
C13 N4 C16 C15 2.7(5) . .
Cu1 N4 C16 C15 -167.4(3) . .
C4 N2 C3 C2 0.5(6) . .
Cu2 N2 C3 C2 177.4(4) 1_545 .
C17 N5 C20 N6 -2.3(5) . .
Cu2 N5 C20 N6 168.5(3) . .
C17 N5 C20 S3 177.0(2) . .
Cu2 N5 C20 S3 -12.2(3) . .
C21 S3 C20 N6 -10.3(3) . .
C21 S3 C20 N5 170.4(2) . .
C10 C11 C6 C7 -1.4(4) . .
C12 C11 C6 C7 178.9(3) . .
C10 C11 C6 C5 175.3(3) . .
C12 C11 C6 C5 -4.3(4) . .
C20 N5 C17 C18 1.2(5) . .
Cu2 N5 C17 C18 -169.7(3) . .
C13 N3 C14 C15 3.2(5) . .
C10 C11 C12 S2 -83.3(3) . .
C6 C11 C12 S2 96.3(3) . .
C13 S2 C12 C11 -175.2(2) . .
N5 C20 N6 C19 1.2(6) . .
S3 C20 N6 C19 -178.0(3) . .
C29 N7 C30 C31 -0.6(5) . .
Cu1 N7 C30 C31 169.2(3) 1_565 .
N3 C14 C15 C16 -3.7(6) . .
N4 C16 C15 C14 0.6(5) . .
C6 C11 C10 C9 0.9(5) . .
C12 C11 C10 C9 -179.5(3) . .
C23 C22 C21 S3 -82.6(3) . .
C27 C22 C21 S3 99.4(3) . .
C20 S3 C21 C22 170.0(2) . .
N5 C17 C18 C19 0.7(6) . .
C29 N8 C32 C31 -1.0(6) . .
C7 C6 C5 S1 -99.9(3) . .
C11 C6 C5 S1 83.4(4) . .
C4 S1 C5 C6 144.5(3) . .
C23 C22 C27 C26 -2.7(5) . .
C21 C22 C27 C26 175.3(3) . .
C23 C22 C27 C28 177.3(3) . .
C21 C22 C27 C28 -4.7(5) . .
C11 C6 C7 C8 1.2(5) . .
C5 C6 C7 C8 -175.6(3) . .
C27 C22 C23 C24 1.8(5) . .
C21 C22 C23 C24 -176.3(3) . .
C6 C7 C8 C9 -0.3(6) . .
N7 C30 C31 C32 -0.4(6) . .
N8 C32 C31 C30 1.2(7) . .
C7 C8 C9 C10 -0.3(6) . .
C11 C10 C9 C8 0.1(6) . .
C22 C23 C24 C25 -0.1(7) . .
C22 C27 C26 C25 2.0(6) . .
C28 C27 C26 C25 -178.1(4) . .
N2 C3 C2 C1 -0.1(8) . .
C20 N6 C19 C18 1.0(7) . .
C17 C18 C19 N6 -1.8(7) . .
C22 C27 C28 S4 77.2(4) . .
C26 C27 C28 S4 -102.8(4) . .
C29 S4 C28 C27 147.7(3) . .
C23 C24 C25 C26 -0.7(7) . .
C27 C26 C25 C24 -0.2(7) . .
C4 N1 C1 C2 0.7(8) . .
C3 C2 C1 N1 -0.5(9) . .
