#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:18:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179623 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508775.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_4508775
loop_
_publ_author_name
'Springsteen, Caleb H.'
'Sweeder, Ryan D.'
'LaDuca, Robert L.'
_publ_section_title
;
 Ligand and Anion Effects on the Morphology of Aqueous Substructures
 Entrained within One-Dimensional [CuL4X] Coordination Polymer Matrices (L
 = 2,4‘-Bipyridine, 4-Phenylpyridine; X = SO42-, SiF62-)
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2308
_journal_paper_doi               10.1021/cg060229b
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C40 H44 Cu N8 O10 S'
_chemical_formula_weight         892.43
_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                93.251(3)
_cell_angle_beta                 115.208(2)
_cell_angle_gamma                108.242(2)
_cell_formula_units_Z            2
_cell_length_a                   12.795(2)
_cell_length_b                   13.646(2)
_cell_length_c                   13.810(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2020.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.942
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24515
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9510
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+1.9995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                6406
_reflns_number_total             9510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060229bsup1.cif
_cod_data_source_block           1cu(2,4'-bpy)4so4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508775
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 0.0000 0.5000 0.0000 0.02922(13) Uani 1 2 d S
Cu2 Cu 0.5000 0.5000 0.0000 0.02342(12) Uani 1 2 d S
S1 S 0.22820(6) 0.35373(5) 0.06015(5) 0.02131(14) Uani 1 1 d .
O1 O 0.12619(17) 0.39037(15) 0.04185(17) 0.0306(4) Uani 1 1 d .
O1W O 0.1600(2) 0.01986(17) 0.1680(2) 0.0412(5) Uani 1 1 d D
H1WA H 0.2320(16) 0.069(2) 0.206(3) 0.068(13) Uiso 1 1 d D
H1WB H 0.112(3) 0.051(3) 0.132(3) 0.071(14) Uiso 1 1 d D
O2 O 0.31819(16) 0.42680(14) 0.03284(15) 0.0261(4) Uani 1 1 d .
O2W O -0.0079(2) 0.1498(2) -0.2340(2) 0.0494(6) Uani 1 1 d D
H2WA H 0.048(2) 0.183(2) -0.1694(13) 0.039(10) Uiso 1 1 d D
H2WB H -0.060(3) 0.0961(19) -0.228(3) 0.067(13) Uiso 1 1 d D
O3 O 0.17704(18) 0.24675(14) -0.00876(17) 0.0339(5) Uani 1 1 d .
O3W O 0.0047(2) 0.12288(18) 0.05037(18) 0.0405(5) Uani 1 1 d D
H3WA H -0.059(2) 0.083(2) -0.0086(18) 0.065(13) Uiso 1 1 d D
H3WB H 0.057(3) 0.159(3) 0.030(3) 0.083(15) Uiso 1 1 d D
O4 O 0.29176(19) 0.34999(16) 0.17632(17) 0.0370(5) Uani 1 1 d .
O4W O 0.5029(3) 0.3259(3) 0.4802(2) 0.0699(8) Uani 1 1 d D
H4WA H 0.488(4) 0.276(2) 0.513(3) 0.084 Uiso 1 1 d D
H4WB H 0.561(3) 0.380(2) 0.530(2) 0.084 Uiso 1 1 d D
O5W O 0.3834(2) 0.19767(18) 0.2618(2) 0.0433(5) Uani 1 1 d D
H5WA H 0.426(3) 0.228(2) 0.3298(10) 0.033(9) Uiso 1 1 d D
H5WB H 0.357(4) 0.241(2) 0.226(3) 0.076(14) Uiso 1 1 d D
O6W O 0.3738(4) 0.4721(2) 0.3801(2) 0.0754(9) Uani 1 1 d D
H6WA H 0.405(4) 0.436(3) 0.423(3) 0.091 Uiso 1 1 d D
H6WB H 0.339(4) 0.438(3) 0.3137(13) 0.091 Uiso 1 1 d D
N1 N -0.0492(2) 0.45468(18) 0.1172(2) 0.0296(5) Uani 1 1 d .
N2 N -0.1948(3) 0.4326(3) 0.4055(3) 0.0601(9) Uani 1 1 d .
N3 N 0.1472(2) 0.62691(18) 0.1167(2) 0.0283(5) Uani 1 1 d .
N4 N 0.5561(2) 0.85899(19) 0.4345(2) 0.0348(6) Uani 1 1 d .
N5 N 0.54949(19) 0.37335(17) 0.03766(18) 0.0232(5) Uani 1 1 d .
N6 N 0.6827(2) 0.0642(2) 0.0191(2) 0.0413(6) Uani 1 1 d .
N7 N 0.60279(19) 0.58060(16) 0.15910(18) 0.0228(5) Uani 1 1 d .
N8 N 0.9106(3) 0.8627(2) 0.5043(2) 0.0489(7) Uani 1 1 d .
C1 C -0.0394(3) 0.3682(2) 0.1556(3) 0.0353(7) Uani 1 1 d .
H1A H -0.0120 0.3253 0.1254 0.042 Uiso 1 1 calc R
C2 C -0.0683(3) 0.3404(2) 0.2385(3) 0.0370(7) Uani 1 1 d .
H2A H -0.0613 0.2791 0.2620 0.044 Uiso 1 1 calc R
C3 C -0.1077(2) 0.4029(2) 0.2866(2) 0.0306(6) Uani 1 1 d .
C4 C -0.1217(3) 0.4902(2) 0.2438(2) 0.0324(6) Uani 1 1 d .
H4A H -0.1518 0.5328 0.2709 0.039 Uiso 1 1 calc R
C5 C -0.0913(3) 0.5139(2) 0.1617(2) 0.0326(6) Uani 1 1 d .
H5A H -0.1002 0.5736 0.1354 0.039 Uiso 1 1 calc R
C6 C -0.1317(3) 0.3806(2) 0.3808(3) 0.0356(7) Uani 1 1 d .
C7 C -0.0861(3) 0.3134(3) 0.4413(3) 0.0423(8) Uani 1 1 d .
H7A H -0.0435 0.2787 0.4221 0.051 Uiso 1 1 calc R
C8 C -0.1051(3) 0.2988(3) 0.5312(3) 0.0652(12) Uani 1 1 d .
H8A H -0.0745 0.2543 0.5740 0.078 Uiso 1 1 calc R
C9 C -0.1691(4) 0.3500(4) 0.5575(3) 0.0748(15) Uani 1 1 d .
H9A H -0.1832 0.3403 0.6176 0.090 Uiso 1 1 calc R
C10 C -0.2118(4) 0.4152(4) 0.4936(4) 0.0765(14) Uani 1 1 d .
H10A H -0.2551 0.4498 0.5120 0.092 Uiso 1 1 calc R
C11 C 0.2515(3) 0.6132(2) 0.1835(2) 0.0306(6) Uani 1 1 d .
H11A H 0.2524 0.5452 0.1784 0.037 Uiso 1 1 calc R
C12 C 0.3571(3) 0.6950(2) 0.2591(2) 0.0316(6) Uani 1 1 d .
H12A H 0.4278 0.6817 0.3027 0.038 Uiso 1 1 calc R
C13 C 0.3593(2) 0.7976(2) 0.2711(2) 0.0261(6) Uani 1 1 d .
C14 C 0.2501(3) 0.8112(2) 0.2035(2) 0.0324(6) Uani 1 1 d .
H14A H 0.2461 0.8780 0.2088 0.039 Uiso 1 1 calc R
C15 C 0.1475(3) 0.7256(2) 0.1283(3) 0.0333(7) Uani 1 1 d .
H15A H 0.0755 0.7366 0.0837 0.040 Uiso 1 1 calc R
C16 C 0.4734(2) 0.8861(2) 0.3525(2) 0.0279(6) Uani 1 1 d .
C17 C 0.4942(3) 0.9909(2) 0.3455(3) 0.0391(7) Uani 1 1 d .
H17A H 0.4362 1.0081 0.2880 0.047 Uiso 1 1 calc R
C18 C 0.6025(3) 1.0698(3) 0.4253(3) 0.0463(8) Uani 1 1 d .
H18A H 0.6177 1.1406 0.4225 0.056 Uiso 1 1 calc R
C19 C 0.6868(3) 1.0417(3) 0.5084(3) 0.0447(8) Uani 1 1 d .
H19A H 0.7606 1.0929 0.5624 0.054 Uiso 1 1 calc R
C20 C 0.6599(3) 0.9358(3) 0.5101(3) 0.0412(8) Uani 1 1 d .
H20A H 0.7171 0.9171 0.5668 0.049 Uiso 1 1 calc R
C21 C 0.6079(2) 0.3428(2) -0.0126(2) 0.0268(6) Uani 1 1 d .
H21A H 0.6267 0.3822 -0.0598 0.032 Uiso 1 1 calc R
C22 C 0.6409(2) 0.2562(2) 0.0027(2) 0.0271(6) Uani 1 1 d .
H22A H 0.6795 0.2373 -0.0351 0.032 Uiso 1 1 calc R
C23 C 0.6168(2) 0.1962(2) 0.0747(2) 0.0238(5) Uani 1 1 d .
C24 C 0.5587(2) 0.2294(2) 0.1281(2) 0.0277(6) Uani 1 1 d .
H24A H 0.5420 0.1931 0.1781 0.033 Uiso 1 1 calc R
C25 C 0.5260(2) 0.3162(2) 0.1069(2) 0.0261(6) Uani 1 1 d .
H25A H 0.4857 0.3359 0.1424 0.031 Uiso 1 1 calc R
C26 C 0.6521(2) 0.1021(2) 0.0921(2) 0.0264(6) Uani 1 1 d .
C27 C 0.6519(3) 0.0568(2) 0.1771(3) 0.0383(7) Uani 1 1 d .
H27A H 0.6308 0.0844 0.2261 0.046 Uiso 1 1 calc R
C28 C 0.6835(4) -0.0308(3) 0.1891(3) 0.0554(10) Uani 1 1 d .
H28A H 0.6840 -0.0627 0.2470 0.067 Uiso 1 1 calc R
C29 C 0.7140(3) -0.0714(3) 0.1176(3) 0.0501(9) Uani 1 1 d .
H29A H 0.7348 -0.1309 0.1255 0.060 Uiso 1 1 calc R
C30 C 0.7134(3) -0.0228(3) 0.0336(3) 0.0455(8) Uani 1 1 d .
H30A H 0.7347 -0.0502 -0.0154 0.055 Uiso 1 1 calc R
C31 C 0.7079(2) 0.6651(2) 0.1879(2) 0.0249(6) Uani 1 1 d .
H31A H 0.7320 0.6826 0.1345 0.030 Uiso 1 1 calc R
C32 C 0.7811(2) 0.7267(2) 0.2926(2) 0.0264(6) Uani 1 1 d .
H32A H 0.8528 0.7843 0.3086 0.032 Uiso 1 1 calc R
C33 C 0.7475(2) 0.7025(2) 0.3750(2) 0.0247(6) Uani 1 1 d .
C34 C 0.6381(2) 0.6148(2) 0.3441(2) 0.0262(6) Uani 1 1 d .
H34A H 0.6116 0.5954 0.3958 0.031 Uiso 1 1 calc R
C35 C 0.5699(2) 0.5574(2) 0.2377(2) 0.0260(6) Uani 1 1 d .
H35A H 0.4974 0.4996 0.2192 0.031 Uiso 1 1 calc R
C36 C 0.8233(2) 0.7674(2) 0.4885(2) 0.0264(6) Uani 1 1 d .
C37 C 0.8039(2) 0.7322(2) 0.5724(2) 0.0244(5) Uani 1 1 d .
H37A H 0.7430 0.6666 0.5588 0.029 Uiso 1 1 calc R
C38 C 0.8746(3) 0.7940(2) 0.6761(2) 0.0321(6) Uani 1 1 d .
H38A H 0.8612 0.7709 0.7334 0.039 Uiso 1 1 calc R
C39 C 0.9658(3) 0.8905(3) 0.6957(3) 0.0421(8) Uani 1 1 d .
H39A H 1.0155 0.9331 0.7661 0.051 Uiso 1 1 calc R
C40 C 0.9810(4) 0.9220(3) 0.6082(3) 0.0565(10) Uani 1 1 d .
H40A H 1.0425 0.9870 0.6209 0.068 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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
N1 Cu1 N1 180.0 2_565 .
N1 Cu1 N3 91.23(9) 2_565 .
N1 Cu1 N3 88.77(9) . .
N1 Cu1 N3 88.77(9) 2_565 2_565
N1 Cu1 N3 91.23(9) . 2_565
N3 Cu1 N3 180.0 . 2_565
N1 Cu1 O2 68.74(7) 2_565 .
N1 Cu1 O2 111.26(7) . .
N3 Cu1 O2 77.39(7) . .
N3 Cu1 O2 102.61(7) 2_565 .
N1 Cu1 O2 50.59(6) 2_565 2_665
N1 Cu1 O2 129.41(6) . 2_665
N3 Cu1 O2 68.77(6) . 2_665
N3 Cu1 O2 111.23(6) 2_565 2_665
O2 Cu1 O2 22.26(3) . 2_665
N7 Cu2 N7 180.0 . 2_665
N7 Cu2 N5 88.16(8) . 2_665
N7 Cu2 N5 91.84(8) 2_665 2_665
N7 Cu2 N5 91.84(8) . .
N7 Cu2 N5 88.16(8) 2_665 .
N5 Cu2 N5 180.0 2_665 .
N7 Cu2 O1 90.59(6) . .
N7 Cu2 O1 89.41(6) 2_665 .
N5 Cu2 O1 81.68(6) 2_665 .
N5 Cu2 O1 98.32(6) . .
N7 Cu2 O1 91.17(6) . 2_565
N7 Cu2 O1 88.83(6) 2_665 2_565
N5 Cu2 O1 51.07(6) 2_665 2_565
N5 Cu2 O1 128.93(6) . 2_565
O1 Cu2 O1 30.66(3) . 2_565
O2 S1 O1 110.12(11) . .
O2 S1 O4 109.00(11) . .
O1 S1 O4 109.12(12) . .
O2 S1 O3 109.84(11) . .
O1 S1 O3 109.45(12) . .
O4 S1 O3 109.28(12) . .
S1 O1 Cu2 42.37(6) . .
H1WA O1W H1WB 106(3) . .
H1WB O1W H1WA 106(3) . .
H1WA O1W H1WB 106(3) . .
H1WA O1W H1WB 106(3) . .
S1 O2 Cu1 61.95(6) . .
H2WA O2W H2WB 107(3) . .
H2WB O2W H2WA 107(3) . .
H2WA O2W H2WB 107(3) . .
H2WA O2W H2WB 107(3) . .
H3WA O3W H3WB 106(3) . .
H3WB O3W H3WA 106(3) . .
H3WA O3W H3WB 106(3) . .
H3WA O3W H3WB 106(3) . .
H4WB O4W H4WA 106(3) . .
H4WB O4W H4WA 106(3) . .
H4WA O4W H4WB 106(3) . .
H4WA O4W H4WB 106(3) . .
H5WB O5W H5WA 109(3) . .
H5WB O5W H5WA 109(3) . .
H5WA O5W H5WB 109(3) . .
H5WA O5W H5WB 109(3) . .
H6WA O6W H6WB 110(3) . .
H6WB O6W H6WA 110(3) . .
H6WA O6W H6WB 110(3) . .
H6WA O6W H6WB 110(3) . .
C1 N1 C5 117.0(3) . .
C1 N1 Cu1 122.97(19) . .
C5 N1 Cu1 120.02(19) . .
C10 N2 C6 116.6(4) . .
C11 N3 C15 117.2(2) . .
C11 N3 Cu1 119.05(18) . .
C15 N3 Cu1 123.71(19) . .
C20 N4 C16 118.3(3) . .
C25 N5 C21 117.0(2) . .
C25 N5 Cu2 125.11(17) . .
C21 N5 Cu2 117.87(17) . .
C26 N6 C30 117.3(3) . .
C35 N7 C31 117.2(2) . .
C35 N7 Cu2 123.79(18) . .
C31 N7 Cu2 118.91(18) . .
C40 N8 C36 117.2(3) . .
N1 C1 C2 122.5(3) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C1 C2 C3 120.5(3) . .
C1 C2 H2A 119.7 . .
C3 C2 H2A 119.7 . .
C2 C3 C4 116.5(3) . .
C2 C3 C6 122.6(3) . .
C4 C3 C6 120.9(3) . .
C5 C4 C3 120.3(3) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
N1 C5 C4 123.1(3) . .
N1 C5 H5A 118.5 . .
C4 C5 H5A 118.5 . .
N2 C6 C7 122.9(3) . .
N2 C6 C3 116.9(3) . .
C7 C6 C3 120.1(3) . .
C6 C7 C8 118.4(4) . .
C6 C7 H7A 120.8 . .
C8 C7 H7A 120.8 . .
C9 C8 C7 119.9(4) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C10 C9 C8 118.6(4) . .
C10 C9 H9A 120.7 . .
C8 C9 H9A 120.7 . .
N2 C10 C9 123.7(4) . .
N2 C10 H10A 118.1 . .
C9 C10 H10A 118.1 . .
N3 C11 C12 122.9(3) . .
N3 C11 H11A 118.6 . .
C12 C11 H11A 118.6 . .
C11 C12 C13 120.6(3) . .
C11 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C14 C13 C12 116.4(3) . .
C14 C13 C16 122.9(2) . .
C12 C13 C16 120.6(2) . .
C15 C14 C13 120.1(3) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 119.9 . .
N3 C15 C14 122.8(3) . .
N3 C15 H15A 118.6 . .
C14 C15 H15A 118.6 . .
N4 C16 C17 121.6(3) . .
N4 C16 C13 116.0(2) . .
C17 C16 C13 122.4(3) . .
C18 C17 C16 119.3(3) . .
C18 C17 H17A 120.4 . .
C16 C17 H17A 120.4 . .
C19 C18 C17 118.9(3) . .
C19 C18 H18A 120.5 . .
C17 C18 H18A 120.5 . .
C18 C19 C20 118.7(3) . .
C18 C19 H19A 120.7 . .
C20 C19 H19A 120.7 . .
N4 C20 C19 123.3(3) . .
N4 C20 H20A 118.4 . .
C19 C20 H20A 118.4 . .
N5 C21 C22 123.1(2) . .
N5 C21 H21A 118.4 . .
C22 C21 H21A 118.4 . .
C21 C22 C23 120.2(2) . .
C21 C22 H22A 119.9 . .
C23 C22 H22A 119.9 . .
C24 C23 C22 116.5(2) . .
C24 C23 C26 122.8(2) . .
C22 C23 C26 120.7(2) . .
C25 C24 C23 120.0(2) . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
N5 C25 C24 123.2(2) . .
N5 C25 H25A 118.4 . .
C24 C25 H25A 118.4 . .
N6 C26 C27 122.4(3) . .
N6 C26 C23 117.0(2) . .
C27 C26 C23 120.6(3) . .
C26 C27 C28 118.6(3) . .
C26 C27 H27A 120.7 . .
C28 C27 H27A 120.7 . .
C29 C28 C27 120.7(3) . .
C29 C28 H28A 119.6 . .
C27 C28 H28A 119.6 . .
C28 C29 C30 118.6(3) . .
C28 C29 H29A 120.7 . .
C30 C29 H29A 120.7 . .
N6 C30 C29 122.4(3) . .
N6 C30 H30A 118.8 . .
C29 C30 H30A 118.8 . .
N7 C31 C32 123.1(2) . .
N7 C31 H31A 118.5 . .
C32 C31 H31A 118.5 . .
C31 C32 C33 119.9(2) . .
C31 C32 H32A 120.1 . .
C33 C32 H32A 120.1 . .
C34 C33 C32 116.6(2) . .
C34 C33 C36 121.9(2) . .
C32 C33 C36 121.5(2) . .
C35 C34 C33 120.0(2) . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
N7 C35 C34 123.2(2) . .
N7 C35 H35A 118.4 . .
C34 C35 H35A 118.4 . .
N8 C36 C37 122.2(3) . .
N8 C36 C33 117.0(2) . .
C37 C36 C33 120.8(2) . .
C38 C37 C36 119.6(3) . .
C38 C37 H37A 120.2 . .
C36 C37 H37A 120.2 . .
C37 C38 C39 119.9(3) . .
C37 C38 H38A 120.1 . .
C39 C38 H38A 120.1 . .
C40 C39 C38 118.0(3) . .
C40 C39 H39A 121.0 . .
C38 C39 H39A 121.0 . .
N8 C40 C39 123.1(3) . .
N8 C40 H40A 118.5 . .
C39 C40 H40A 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.034(2) 2_565
Cu1 N1 2.034(2) .
Cu1 N3 2.049(2) .
Cu1 N3 2.049(2) 2_565
Cu1 O2 4.3362(18) .
Cu1 O2 8.676(2) 2_665
Cu2 N7 2.031(2) .
Cu2 N7 2.031(2) 2_665
Cu2 N5 2.041(2) 2_665
Cu2 N5 2.041(2) .
Cu2 O1 4.8395(19) .
Cu2 O1 8.392(2) 2_565
S1 O2 1.4684(18) .
S1 O1 1.4694(18) .
S1 O4 1.470(2) .
S1 O3 1.4761(19) .
O1W H1WA 0.855(10) .
O1W H1WB 0.856(10) .
O1W H1WA 0.855(10) .
O1W H1WB 0.856(10) .
O2W H2WA 0.851(10) .
O2W H2WB 0.854(10) .
O2W H2WA 0.851(10) .
O2W H2WB 0.854(10) .
O3W H3WA 0.853(10) .
O3W H3WB 0.855(10) .
O3W H3WA 0.853(10) .
O3W H3WB 0.855(10) .
O4W H4WB 0.858(10) .
O4W H4WA 0.862(10) .
O4W H4WA 0.862(10) .
O4W H4WB 0.858(10) .
O5W H5WB 0.849(10) .
O5W H5WA 0.854(10) .
O5W H5WA 0.854(10) .
O5W H5WB 0.849(10) .
O6W H6WA 0.843(10) .
O6W H6WB 0.854(10) .
O6W H6WA 0.843(10) .
O6W H6WB 0.854(10) .
N1 C1 1.341(4) .
N1 C5 1.349(4) .
N2 C10 1.346(6) .
N2 C6 1.356(4) .
N3 C11 1.339(3) .
N3 C15 1.346(3) .
N4 C20 1.332(4) .
N4 C16 1.346(4) .
N5 C25 1.340(3) .
N5 C21 1.348(3) .
N6 C26 1.356(4) .
N6 C30 1.363(4) .
N7 C35 1.342(3) .
N7 C31 1.348(3) .
N8 C40 1.356(4) .
N8 C36 1.356(4) .
C1 C2 1.383(4) .
C1 H1A 0.9300 .
C2 C3 1.384(4) .
C2 H2A 0.9300 .
C3 C4 1.387(4) .
C3 C6 1.485(4) .
C4 C5 1.371(4) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.373(4) .
C7 C8 1.376(5) .
C7 H7A 0.9300 .
C8 C9 1.368(7) .
C8 H8A 0.9300 .
C9 C10 1.361(7) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.373(4) .
C11 H11A 0.9300 .
C12 C13 1.390(4) .
C12 H12A 0.9300 .
C13 C14 1.389(4) .
C13 C16 1.483(4) .
C14 C15 1.381(4) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.387(4) .
C17 C18 1.387(4) .
C17 H17A 0.9300 .
C18 C19 1.372(5) .
C18 H18A 0.9300 .
C19 C20 1.381(5) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.373(4) .
C21 H21A 0.9300 .
C22 C23 1.397(4) .
C22 H22A 0.9300 .
C23 C24 1.393(4) .
C23 C26 1.489(4) .
C24 C25 1.381(4) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.358(4) .
C27 C28 1.374(5) .
C27 H27A 0.9300 .
C28 C29 1.355(5) .
C28 H28A 0.9300 .
C29 C30 1.366(5) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.374(4) .
C31 H31A 0.9300 .
C32 C33 1.400(4) .
C32 H32A 0.9300 .
C33 C34 1.399(4) .
C33 C36 1.480(4) .
C34 C35 1.373(4) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C37 1.366(4) .
C37 C38 1.365(4) .
C37 H37A 0.9300 .
C38 C39 1.378(4) .
C38 H38A 0.9300 .
C39 C40 1.375(5) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
