#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/78/1517820.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_1517820
loop_
_publ_author_name
'Jacob W. Uebler'
'Amy L. Pochodylo'
'Robert L. LaDuca'
_publ_section_title
;
 Copper glutarate coordination polymers with dipyridylamide ligands:
 Effect of donor disposition and steric bulk on structure
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              31
_journal_page_last               42
_journal_volume                  405
_journal_year                    2013
_chemical_formula_sum            'C56 H62 Cu3 N12 O24 S2'
_chemical_formula_weight         1541.92
_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
_cell_angle_alpha                110.2510(10)
_cell_angle_beta                 97.2090(10)
_cell_angle_gamma                105.7790(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2538(7)
_cell_length_b                   11.2279(8)
_cell_length_c                   15.3232(11)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.27
_cell_volume                     1544.88(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25383
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.7731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             793
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0353
_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)+(0.0467P)²+2.1267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                4902
_reflns_number_total             5646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-405-31-42-1.cif
_cod_data_source_block           p1b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517820
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.0000 0.01938(12) Uani 1 2 d S . .
Cu2 Cu -0.23449(3) 0.56049(3) -0.44959(2) 0.01992(10) Uani 1 1 d . . .
S1 S 0.08360(19) -0.0101(2) 0.24351(15) 0.0189(3) Uani 0.845(5) 1 d P A 1
O5 O -0.0203(3) 0.0344(2) 0.29161(19) 0.0345(8) Uani 0.845(5) 1 d P A 1
O6 O 0.2219(3) 0.0521(3) 0.3106(2) 0.0375(8) Uani 0.845(5) 1 d P A 1
S1A S 0.1306(15) -0.0189(12) 0.2371(9) 0.032(2) Uani 0.155(5) 1 d P A 2
O5A O 0.2575(14) -0.0428(14) 0.2178(10) 0.036(4) Uani 0.155(5) 1 d P A 2
O6A O 0.155(3) 0.0839(15) 0.3311(11) 0.050(6) Uani 0.155(5) 1 d P A 2
O1 O -0.1807(2) 0.5232(2) 0.00763(13) 0.0295(5) Uani 1 1 d . . .
O2 O 0.4890(2) 0.3876(2) -0.11984(16) 0.0395(6) Uani 1 1 d . . .
O3 O 0.0392(2) -0.15704(19) 0.21186(14) 0.0253(4) Uani 1 1 d . . .
O4 O 0.0860(2) 0.02782(19) 0.16171(14) 0.0288(5) Uani 1 1 d . . .
O9 O -0.3583(2) 0.6804(2) -0.38282(14) 0.0244(4) Uani 1 1 d D . .
H9A H -0.441(2) 0.667(3) -0.411(2) 0.029 Uiso 1 1 d D . .
H9B H -0.315(3) 0.7631(19) -0.360(2) 0.029 Uiso 1 1 d D . .
O10 O -0.0483(2) 0.7019(2) -0.37528(14) 0.0246(4) Uani 1 1 d D . .
H10A H -0.035(3) 0.7835(19) -0.352(2) 0.029 Uiso 1 1 d D . .
H10B H 0.023(2) 0.687(3) -0.390(2) 0.029 Uiso 1 1 d D . .
O11 O -0.36740(19) 0.37916(19) -0.54104(14) 0.0245(4) Uani 1 1 d . B .
O12 O -0.1722(2) 0.3622(2) -0.57827(16) 0.0364(5) Uani 1 1 d . B .
N1 N -0.0679(2) 0.1617(2) 0.05253(16) 0.0209(5) Uani 1 1 d . . .
N2 N -0.2282(2) 0.4911(2) -0.34462(16) 0.0247(5) Uani 1 1 d . . .
N3 N 0.1957(2) 0.1266(2) 0.01255(16) 0.0216(5) Uani 1 1 d . . .
N4 N 0.2591(2) 0.2868(3) -0.19786(17) 0.0270(5) Uani 1 1 d D . .
H4N H 0.177(2) 0.244(3) -0.194(2) 0.032 Uiso 1 1 d D . .
N5 N -0.1756(3) 0.3537(2) -0.12523(16) 0.0266(5) Uani 1 1 d D . .
H5N H -0.155(3) 0.280(2) -0.145(2) 0.032 Uiso 1 1 d D . .
N6 N 0.2421(2) 0.3778(2) -0.44155(16) 0.0231(5) Uani 1 1 d . . .
C1 C -0.0924(3) 0.2293(3) -0.00125(19) 0.0215(6) Uani 1 1 d . A .
H1 H -0.0768 0.2012 -0.0639 0.026 Uiso 1 1 calc R . .
C2 C -0.1392(3) 0.3377(3) 0.02982(18) 0.0195(5) Uani 1 1 d . . .
C3 C -0.1580(3) 0.3808(3) 0.1224(2) 0.0254(6) Uani 1 1 d . A .
H3 H -0.1870 0.4568 0.1470 0.031 Uiso 1 1 calc R . .
C4 C -0.1339(3) 0.3113(3) 0.1781(2) 0.0288(6) Uani 1 1 d . . .
H4 H -0.1475 0.3382 0.2413 0.035 Uiso 1 1 calc R A .
C5 C -0.0898(3) 0.2026(3) 0.14106(19) 0.0248(6) Uani 1 1 d . A .
H5 H -0.0743 0.1549 0.1796 0.030 Uiso 1 1 calc R . .
C6 C -0.1669(3) 0.4148(3) -0.02948(18) 0.0203(5) Uani 1 1 d . A .
C7 C 0.2607(3) 0.3195(3) -0.2776(2) 0.0244(6) Uani 1 1 d . . .
C8 C -0.1977(3) 0.4038(3) -0.19507(19) 0.0238(6) Uani 1 1 d . . .
C9 C -0.2183(3) 0.5257(3) -0.17997(19) 0.0233(6) Uani 1 1 d . . .
H9 H -0.2238 0.5811 -0.1186 0.028 Uiso 1 1 calc R . .
C10 C -0.1996(5) 0.3250(4) -0.2877(2) 0.0480(10) Uani 1 1 d . . .
H10 H -0.1904 0.2388 -0.3021 0.058 Uiso 1 1 calc R . .
C11 C -0.2148(5) 0.3715(4) -0.3588(2) 0.0478(10) Uani 1 1 d . . .
H11 H -0.2158 0.3152 -0.4217 0.057 Uiso 1 1 calc R . .
C12 C -0.2306(3) 0.5652(3) -0.25586(19) 0.0244(6) Uani 1 1 d . . .
H12 H -0.2413 0.6504 -0.2440 0.029 Uiso 1 1 calc R . .
C13 C 0.3054(3) 0.1564(3) 0.0832(2) 0.0331(7) Uani 1 1 d . A .
H13 H 0.2930 0.1184 0.1295 0.040 Uiso 1 1 calc R . .
C14 C 0.4363(4) 0.2411(4) 0.0909(3) 0.0489(10) Uani 1 1 d . . .
H14 H 0.5119 0.2619 0.1426 0.059 Uiso 1 1 calc R A .
C15 C 0.4570(3) 0.2951(4) 0.0238(2) 0.0395(8) Uani 1 1 d . A .
H15 H 0.5467 0.3534 0.0285 0.047 Uiso 1 1 calc R . .
C16 C 0.3454(3) 0.2633(3) -0.05053(19) 0.0235(6) Uani 1 1 d . . .
C17 C 0.3717(3) 0.3196(3) -0.1250(2) 0.0254(6) Uani 1 1 d . A .
C18 C 0.2168(3) 0.1804(3) -0.05236(19) 0.0239(6) Uani 1 1 d . A .
H18 H 0.1391 0.1604 -0.1023 0.029 Uiso 1 1 calc R . .
C19 C 0.1338(3) 0.2850(4) -0.3400(3) 0.0507(10) Uani 1 1 d . . .
H19 H 0.0496 0.2397 -0.3281 0.061 Uiso 1 1 calc R . .
C20 C 0.3794(3) 0.3830(3) -0.3005(2) 0.0320(7) Uani 1 1 d . . .
H20 H 0.4694 0.4086 -0.2605 0.038 Uiso 1 1 calc R . .
C21 C 0.3645(3) 0.4083(3) -0.3819(2) 0.0304(7) Uani 1 1 d . . .
H21 H 0.4470 0.4505 -0.3971 0.036 Uiso 1 1 calc R . .
C22 C 0.1294(3) 0.3161(4) -0.4191(2) 0.0475(10) Uani 1 1 d . . .
H22 H 0.0407 0.2921 -0.4602 0.057 Uiso 1 1 calc R . .
C24 C -0.2999(3) 0.3152(3) -0.5932(2) 0.0277(6) Uani 1 1 d . . .
C23 C -0.3738(7) 0.1826(8) -0.6793(4) 0.0306(16) Uani 0.665(7) 1 d P B 1
H23A H -0.3121 0.1665 -0.7237 0.037 Uiso 0.665(7) 1 calc PR B 1
H23B H -0.4598 0.1862 -0.7142 0.037 Uiso 0.665(7) 1 calc PR B 1
C25 C -0.4124(5) 0.0642(5) -0.6431(4) 0.0367(13) Uani 0.665(7) 1 d P B 1
H25 H -0.4687 0.0856 -0.5947 0.044 Uiso 0.665(7) 1 calc PR B 1
C26 C -0.5036(6) -0.0655(6) -0.7306(5) 0.060(2) Uani 0.665(7) 1 d P B 1
H26A H -0.5864 -0.0512 -0.7586 0.090 Uiso 0.665(7) 1 calc PR B 1
H26B H -0.5328 -0.1402 -0.7101 0.090 Uiso 0.665(7) 1 calc PR B 1
H26C H -0.4495 -0.0874 -0.7786 0.090 Uiso 0.665(7) 1 calc PR B 1
C27 C -0.2830(6) 0.0508(5) -0.5969(4) 0.0367(13) Uani 0.665(7) 1 d P B 1
H27A H -0.2463 -0.0022 -0.6479 0.044 Uiso 0.665(7) 1 calc PR B 1
H27B H -0.2118 0.1419 -0.5630 0.044 Uiso 0.665(7) 1 calc PR B 1
C28 C -0.3012(5) -0.0134(4) -0.5288(3) 0.0304(12) Uani 0.665(7) 1 d P B 1
C23A C -0.4057(17) 0.1736(16) -0.6470(18) 0.084(8) Uani 0.335(7) 1 d P B 2
H23C H -0.4612 0.1519 -0.6027 0.101 Uiso 0.335(7) 1 calc PR B 2
H23D H -0.4707 0.1748 -0.7000 0.101 Uiso 0.335(7) 1 calc PR B 2
C25A C -0.352(3) 0.0648(18) -0.6872(13) 0.105(4) Uani 0.335(7) 1 d P B 2
H25A H -0.2530 0.1041 -0.6889 0.125 Uiso 0.335(7) 1 calc PR B 2
C26A C -0.359(3) -0.031(2) -0.6329(13) 0.105(4) Uani 0.335(7) 1 d P B 2
H26D H -0.3022 0.0214 -0.5670 0.157 Uiso 0.335(7) 1 calc PR B 2
H26E H -0.3234 -0.1022 -0.6657 0.157 Uiso 0.335(7) 1 calc PR B 2
H26F H -0.4563 -0.0708 -0.6319 0.157 Uiso 0.335(7) 1 calc PR B 2
C27A C -0.441(2) -0.0196(18) -0.7910(12) 0.105(4) Uani 0.335(7) 1 d P B 2
H27C H -0.4076 -0.0974 -0.8079 0.125 Uiso 0.335(7) 1 calc PR B 2
H27D H -0.5335 -0.0543 -0.7784 0.125 Uiso 0.335(7) 1 calc PR B 2
C28A C -0.483(2) -0.0224(18) -0.8795(13) 0.105(4) Uani 0.335(7) 1 d P B 2
O14A O -0.3901(17) 0.0547(17) -0.8959(11) 0.0744(10) Uani 0.20 1 d P B 2
O13A O -0.6109(17) -0.0950(16) -0.9487(12) 0.0744(10) Uani 0.20 1 d P B 2
O13 O -0.4124(6) -0.1037(6) -0.5364(4) 0.0744(10) Uani 0.60 1 d P C 3
O14 O -0.1898(6) 0.0241(6) -0.4605(4) 0.0744(10) Uani 0.60 1 d PD D 3
H14A H -0.273(3) 0.012(6) -0.459(4) 0.089 Uiso 1 1 d D E 3
O13B O -0.1966(17) 0.1116(17) -0.4854(11) 0.0744(10) Uani 0.20 1 d P F 4
O14B O -0.3296(19) -0.0852(18) -0.4942(13) 0.0744(10) Uani 0.20 1 d P G 4
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'
O O 0.0106 0.0060 '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'
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
N3 Cu1 N3 180.0 2 .
N3 Cu1 N1 91.16(9) 2 2
N3 Cu1 N1 88.84(9) . 2
N3 Cu1 N1 88.84(9) 2 .
N3 Cu1 N1 91.16(9) . .
N1 Cu1 N1 180.0 2 .
N3 Cu1 O4 93.40(8) 2 .
N3 Cu1 O4 86.60(8) . .
N1 Cu1 O4 90.63(8) 2 .
N1 Cu1 O4 89.37(8) . .
N3 Cu1 O4 86.60(8) 2 2
N3 Cu1 O4 93.40(8) . 2
N1 Cu1 O4 89.37(8) 2 2
N1 Cu1 O4 90.63(8) . 2
O4 Cu1 O4 180.0 . 2
O11 Cu2 O10 156.64(8) . .
O11 Cu2 N2 89.53(9) . .
O10 Cu2 N2 88.25(9) . .
O11 Cu2 N6 88.47(8) . 2_564
O10 Cu2 N6 93.12(9) . 2_564
N2 Cu2 N6 177.67(9) . 2_564
O11 Cu2 O9 107.62(8) . .
O10 Cu2 O9 95.63(8) . .
N2 Cu2 O9 90.04(8) . .
N6 Cu2 O9 91.70(8) 2_564 .
O4 S1 O3 110.73(17) . .
O4 S1 O6 110.7(2) . .
O3 S1 O6 109.6(2) . .
O4 S1 O5 108.49(18) . .
O3 S1 O5 107.04(17) . .
O6 S1 O5 110.2(2) . .
O6A S1A O5A 111.8(17) . .
O6A S1A O3 120.7(13) . .
O5A S1A O3 100.2(10) . .
O6A S1A O4 110.4(11) . .
O5A S1A O4 103.2(9) . .
O3 S1A O4 108.8(8) . .
S1A O3 S1 20.9(5) . .
S1 O4 S1A 20.7(5) . .
S1 O4 Cu1 154.16(15) . .
S1A O4 Cu1 154.5(5) . .
Cu2 O9 H9A 122(2) . .
Cu2 O9 H9B 113(2) . .
H9A O9 H9B 108(3) . .
Cu2 O10 H10A 124(2) . .
Cu2 O10 H10B 118(2) . .
H10A O10 H10B 112(3) . .
C24 O11 Cu2 108.85(17) . .
C1 N1 C5 117.8(2) . .
C1 N1 Cu1 120.81(18) . .
C5 N1 Cu1 121.38(18) . .
C11 N2 C12 116.2(2) . .
C11 N2 Cu2 122.0(2) . .
C12 N2 Cu2 121.78(19) . .
C13 N3 C18 117.8(2) . .
C13 N3 Cu1 122.23(19) . .
C18 N3 Cu1 120.00(18) . .
C17 N4 C7 126.7(2) . .
C17 N4 H4N 118(2) . .
C7 N4 H4N 116(2) . .
C6 N5 C8 127.4(2) . .
C6 N5 H5N 117(2) . .
C8 N5 H5N 115(2) . .
C22 N6 C21 115.8(2) . .
C22 N6 Cu2 123.6(2) . 2_564
C21 N6 Cu2 120.35(18) . 2_564
N1 C1 C2 123.4(2) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 118.1(2) . .
C1 C2 C6 124.0(2) . .
C3 C2 C6 117.9(2) . .
C4 C3 C2 119.0(3) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C5 C4 C3 119.3(3) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
N1 C5 C4 122.5(2) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
O1 C6 N5 123.8(2) . .
O1 C6 C2 120.4(2) . .
N5 C6 C2 115.8(2) . .
C19 C7 C20 116.9(3) . .
C19 C7 N4 117.7(3) . .
C20 C7 N4 125.4(3) . .
C10 C8 C9 117.1(3) . .
C10 C8 N5 117.2(3) . .
C9 C8 N5 125.7(2) . .
C12 C9 C8 118.8(3) . .
C12 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C11 C10 C8 119.9(3) . .
C11 C10 H10 120.0 . .
C8 C10 H10 120.0 . .
N2 C11 C10 123.8(3) . .
N2 C11 H11 118.1 . .
C10 C11 H11 118.1 . .
N2 C12 C9 124.1(3) . .
N2 C12 H12 117.9 . .
C9 C12 H12 117.9 . .
N3 C13 C14 121.8(3) . .
N3 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C15 C14 C13 120.0(3) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 118.9(3) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C15 C16 C18 117.9(3) . .
C15 C16 C17 117.9(3) . .
C18 C16 C17 124.2(2) . .
O2 C17 N4 123.3(3) . .
O2 C17 C16 119.9(3) . .
N4 C17 C16 116.8(2) . .
N3 C18 C16 123.6(3) . .
N3 C18 H18 118.2 . .
C16 C18 H18 118.2 . .
C22 C19 C7 120.1(3) . .
C22 C19 H19 120.0 . .
C7 C19 H19 120.0 . .
C21 C20 C7 118.8(3) . .
C21 C20 H20 120.6 . .
C7 C20 H20 120.6 . .
N6 C21 C20 124.7(3) . .
N6 C21 H21 117.6 . .
C20 C21 H21 117.6 . .
N6 C22 C19 123.7(3) . .
N6 C22 H22 118.1 . .
C19 C22 H22 118.1 . .
O12 C24 O11 121.1(3) . .
O12 C24 C23 116.9(3) . .
O11 C24 C23 121.9(3) . .
O12 C24 C23A 133.3(6) . .
O11 C24 C23A 103.5(7) . .
C23 C24 C23A 24.6(9) . .
C24 C23 C25 108.9(4) . .
C24 C23 H23A 109.9 . .
C25 C23 H23A 109.9 . .
C24 C23 H23B 109.9 . .
C25 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
C27 C25 C26 112.7(4) . .
C27 C25 C23 110.5(5) . .
C26 C25 C23 107.3(5) . .
C27 C25 H25 108.8 . .
C26 C25 H25 108.8 . .
C23 C25 H25 108.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C25 115.1(4) . .
C28 C27 H27A 108.5 . .
C25 C27 H27A 108.5 . .
C28 C27 H27B 108.5 . .
C25 C27 H27B 108.5 . .
H27A C27 H27B 107.5 . .
C27 C28 H14A 139(3) . .
C25A C23A C24 117.4(15) . .
C25A C23A H23C 107.9 . .
C24 C23A H23C 107.9 . .
C25A C23A H23D 107.9 . .
C24 C23A H23D 107.9 . .
H23C C23A H23D 107.2 . .
C23A C25A C27A 106.5(17) . .
C23A C25A C26A 114.9(19) . .
C27A C25A C26A 108.5(17) . .
C23A C25A H25A 108.9 . .
C27A C25A H25A 108.9 . .
C26A C25A H25A 108.9 . .
C25A C26A H26D 109.5 . .
C25A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C25A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C28A C27A C25A 147(2) . .
C28A C27A H27C 100.1 . .
C25A C27A H27C 100.1 . .
C28A C27A H27D 100.1 . .
C25A C27A H27D 100.1 . .
H27C C27A H27D 104.2 . .
O14A C28A C27A 110(2) . .
O14A C28A O13A 119.2(17) . .
C27A C28A O13A 130(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.060(2) 2
Cu1 N3 2.060(2) .
Cu1 N1 2.061(2) 2
Cu1 N1 2.061(2) .
Cu1 O4 2.4044(19) .
Cu1 O4 2.4045(19) 2
Cu2 O11 2.001(2) .
Cu2 O10 2.004(2) .
Cu2 N2 2.017(2) .
Cu2 N6 2.017(2) 2_564
Cu2 O9 2.1844(19) .
S1 O4 1.457(3) .
S1 O3 1.465(3) .
S1 O6 1.468(3) .
S1 O5 1.470(3) .
S1A O6A 1.44(2) .
S1A O5A 1.44(2) .
S1A O3 1.462(12) .
S1A O4 1.495(11) .
O1 C6 1.209(3) .
O2 C17 1.213(3) .
O9 H9A 0.850(17) .
O9 H9B 0.834(17) .
O10 H10A 0.825(17) .
O10 H10B 0.839(17) .
O11 C24 1.283(4) .
O12 C24 1.229(4) .
N1 C1 1.343(3) .
N1 C5 1.343(3) .
N2 C11 1.333(4) .
N2 C12 1.333(4) .
N3 C13 1.338(4) .
N3 C18 1.342(3) .
N4 C17 1.370(4) .
N4 C7 1.393(3) .
N4 H4N 0.876(18) .
N5 C6 1.367(3) .
N5 C8 1.392(3) .
N5 H5N 0.875(18) .
N6 C22 1.327(4) .
N6 C21 1.337(4) .
N6 Cu2 2.017(2) 2_564
C1 C2 1.383(4) .
C1 H1 0.9500 .
C2 C3 1.388(4) .
C2 C6 1.505(3) .
C3 C4 1.384(4) .
C3 H3 0.9500 .
C4 C5 1.379(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C7 C19 1.383(4) .
C7 C20 1.386(4) .
C8 C10 1.383(4) .
C8 C9 1.386(4) .
C9 C12 1.384(4) .
C9 H9 0.9500 .
C10 C11 1.370(4) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.381(5) .
C13 H13 0.9500 .
C14 C15 1.374(4) .
C14 H14 0.9500 .
C15 C16 1.380(4) .
C15 H15 0.9500 .
C16 C18 1.382(4) .
C16 C17 1.502(4) .
C18 H18 0.9500 .
C19 C22 1.371(4) .
C19 H19 0.9500 .
C20 C21 1.372(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22 0.9500 .
C24 C23 1.519(8) .
C24 C23A 1.522(17) .
C23 C25 1.584(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C25 C27 1.494(7) .
C25 C26 1.544(7) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.463(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H14A 0.99(6) .
C23A C25A 1.45(2) .
C23A H23C 0.9900 .
C23A H23D 0.9900 .
C25A C27A 1.54(3) .
C25A C26A 1.56(3) .
C25A H25A 1.0000 .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
C27A C28A 1.36(2) .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
C28A O14A 1.22(2) .
C28A O13A 1.41(2) .
O14 H14A 0.83(2) .
O13B H14A 1.40(5) .
O14B H14A 0.99(6) .
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
O9 H9A O11 0.850(17) 1.868(18) 2.708(3) 170(3) 2_464
O9 H9B O6 0.834(17) 1.855(18) 2.689(4) 178(3) 2_565
O9 H9B O6A 0.834(17) 1.89(3) 2.665(19) 154(3) 2_565
O10 H10A O5 0.825(17) 1.813(19) 2.630(3) 171(3) 2_565
O10 H10A O6A 0.825(17) 2.14(3) 2.82(2) 139(3) 2_565
O10 H10B O12 0.839(17) 1.822(18) 2.659(3) 175(3) 2_564
N4 H4N O3 0.876(18) 2.10(2) 2.954(3) 165(3) 2
N5 H5N O3 0.875(18) 2.14(2) 2.952(3) 154(3) 2
N5 H5N O5A 0.875(18) 2.35(3) 3.096(15) 143(3) 2
O14 H14A O13 0.83(2) 1.62(5) 2.240(8) 129(6) .
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
O6A S1A O3 S1 58(2) .
O5A S1A O3 S1 -179(2) .
O4 S1A O3 S1 -70.9(14) .
O4 S1 O3 S1A 78.9(14) .
O6 S1 O3 S1A -43.5(14) .
O5 S1 O3 S1A -163.0(16) .
O3 S1 O4 S1A -75.9(15) .
O6 S1 O4 S1A 45.9(14) .
O5 S1 O4 S1A 166.9(16) .
O3 S1 O4 Cu1 37.2(4) .
O6 S1 O4 Cu1 159.0(3) .
O5 S1 O4 Cu1 -80.0(4) .
O6A S1A O4 S1 -60.8(19) .
O5A S1A O4 S1 180(2) .
O3 S1A O4 S1 73.8(15) .
O6A S1A O4 Cu1 -172.3(11) .
O5A S1A O4 Cu1 68.1(16) .
O3 S1A O4 Cu1 -37.7(19) .
N3 Cu1 O4 S1 19.1(3) 2
N3 Cu1 O4 S1 -160.9(3) .
N1 Cu1 O4 S1 -72.1(3) 2
N1 Cu1 O4 S1 107.9(3) .
O4 Cu1 O4 S1 176(17) 2
N3 Cu1 O4 S1A 68.0(13) 2
N3 Cu1 O4 S1A -112.0(13) .
N1 Cu1 O4 S1A -23.2(13) 2
N1 Cu1 O4 S1A 156.8(13) .
O4 Cu1 O4 S1A -135(18) 2
O10 Cu2 O11 C24 -16.8(3) .
N2 Cu2 O11 C24 -101.24(18) .
N6 Cu2 O11 C24 77.57(18) 2_564
O9 Cu2 O11 C24 168.86(17) .
N3 Cu1 N1 C1 -107.0(2) 2
N3 Cu1 N1 C1 73.0(2) .
N1 Cu1 N1 C1 -22(3) 2
O4 Cu1 N1 C1 159.6(2) .
O4 Cu1 N1 C1 -20.4(2) 2
N3 Cu1 N1 C5 72.6(2) 2
N3 Cu1 N1 C5 -107.4(2) .
N1 Cu1 N1 C5 158(3) 2
O4 Cu1 N1 C5 -20.8(2) .
O4 Cu1 N1 C5 159.2(2) 2
O11 Cu2 N2 C11 45.0(3) .
O10 Cu2 N2 C11 -111.8(3) .
N6 Cu2 N2 C11 14(2) 2_564
O9 Cu2 N2 C11 152.6(3) .
O11 Cu2 N2 C12 -138.3(2) .
O10 Cu2 N2 C12 65.0(2) .
N6 Cu2 N2 C12 -169(2) 2_564
O9 Cu2 N2 C12 -30.7(2) .
N3 Cu1 N3 C13 144(6) 2
N1 Cu1 N3 C13 -76.2(2) 2
N1 Cu1 N3 C13 103.8(2) .
O4 Cu1 N3 C13 14.5(2) .
O4 Cu1 N3 C13 -165.5(2) 2
N3 Cu1 N3 C18 -37(6) 2
N1 Cu1 N3 C18 102.8(2) 2
N1 Cu1 N3 C18 -77.2(2) .
O4 Cu1 N3 C18 -166.5(2) .
O4 Cu1 N3 C18 13.5(2) 2
C5 N1 C1 C2 -0.2(4) .
Cu1 N1 C1 C2 179.4(2) .
N1 C1 C2 C3 1.8(4) .
N1 C1 C2 C6 179.8(2) .
C1 C2 C3 C4 -2.1(4) .
C6 C2 C3 C4 179.7(3) .
C2 C3 C4 C5 1.0(4) .
C1 N1 C5 C4 -1.0(4) .
Cu1 N1 C5 C4 179.4(2) .
C3 C4 C5 N1 0.6(5) .
C8 N5 C6 O1 1.7(5) .
C8 N5 C6 C2 -178.7(3) .
C1 C2 C6 O1 -165.3(3) .
C3 C2 C6 O1 12.7(4) .
C1 C2 C6 N5 15.1(4) .
C3 C2 C6 N5 -166.9(3) .
C17 N4 C7 C19 -175.6(3) .
C17 N4 C7 C20 5.0(5) .
C6 N5 C8 C10 178.6(3) .
C6 N5 C8 C9 -1.6(5) .
C10 C8 C9 C12 -4.0(4) .
N5 C8 C9 C12 176.2(3) .
C9 C8 C10 C11 3.0(5) .
N5 C8 C10 C11 -177.2(4) .
C12 N2 C11 C10 -2.0(6) .
Cu2 N2 C11 C10 174.9(3) .
C8 C10 C11 N2 0.0(7) .
C11 N2 C12 C9 0.8(4) .
Cu2 N2 C12 C9 -176.1(2) .
C8 C9 C12 N2 2.2(4) .
C18 N3 C13 C14 0.9(5) .
Cu1 N3 C13 C14 179.8(3) .
N3 C13 C14 C15 -1.2(6) .
C13 C14 C15 C16 0.0(6) .
C14 C15 C16 C18 1.4(5) .
C14 C15 C16 C17 -177.8(3) .
C7 N4 C17 O2 3.0(5) .
C7 N4 C17 C16 -175.2(3) .
C15 C16 C17 O2 1.9(4) .
C18 C16 C17 O2 -177.3(3) .
C15 C16 C17 N4 -179.8(3) .
C18 C16 C17 N4 1.0(4) .
C13 N3 C18 C16 0.7(4) .
Cu1 N3 C18 C16 -178.3(2) .
C15 C16 C18 N3 -1.8(4) .
C17 C16 C18 N3 177.3(3) .
C20 C7 C19 C22 -1.2(6) .
N4 C7 C19 C22 179.3(4) .
C19 C7 C20 C21 0.4(5) .
N4 C7 C20 C21 179.8(3) .
C22 N6 C21 C20 -1.5(5) .
Cu2 N6 C21 C20 173.1(3) 2_564
C7 C20 C21 N6 1.0(5) .
C21 N6 C22 C19 0.6(6) .
Cu2 N6 C22 C19 -173.8(3) 2_564
C7 C19 C22 N6 0.8(7) .
Cu2 O11 C24 O12 5.3(3) .
Cu2 O11 C24 C23 -171.0(3) .
Cu2 O11 C24 C23A 171.2(10) .
O12 C24 C23 C25 102.4(4) .
O11 C24 C23 C25 -81.0(6) .
C23A C24 C23 C25 -35(2) .
C24 C23 C25 C27 -63.9(6) .
C24 C23 C25 C26 172.9(4) .
C26 C25 C27 C28 -83.3(6) .
C23 C25 C27 C28 156.6(5) .
O12 C24 C23A C25A 4(3) .
O11 C24 C23A C25A -159.6(19) .
C23 C24 C23A C25A 59.0(17) .
C24 C23A C25A C27A -133(2) .
C24 C23A C25A C26A 107(3) .
C23A C25A C27A C28A 62(4) .
C26A C25A C27A C28A -174(3) .
C25A C27A C28A O14A 31(4) .
C25A C27A C28A O13A -147(3) .
