#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/23/2212303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2212303
loop_
_publ_author_name
'Trovitch, Ryan J.'
'Rarig, Randy S.'
'Zubieta, Jon A.'
'LaDuca, Robert L.'
_publ_section_title
;A coordination polymer with conformationally distinct layers:
 poly[(μ-1,3-di-4-pyridylpropane-κ²N:N')bis(μ₃-thiocyanato-κ³N,S:S)dicopper(I)]
;
_journal_coeditor_code           NG2187
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m339
_journal_page_last               m341
_journal_paper_doi               10.1107/S1600536806055395
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (S C N)2 (C13 H14 N2)]'
_chemical_formula_moiety         'C30 H28 Cu4 N8 S4'
_chemical_formula_sum            'C30 H28 Cu4 N8 S4'
_chemical_formula_weight         883.00
_chemical_name_systematic
;
poly[(μ-1,3-di-4-pyridylpropane-κ²N:N')bis(μ₃-thiocyanato-
κ³N,S:S)dicopper(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.296(5)
_cell_length_b                   5.7045(11)
_cell_length_c                   30.675(6)
_cell_measurement_reflns_used    21991
_cell_measurement_temperature    94(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.34
_cell_volume                     3381.5(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2005)'
_computing_publication_material  SHELXS97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      94(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4 area-detector'
_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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1275
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21991
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0561
_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)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                4812
_reflns_number_total             8273
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2187.cif
_cod_data_source_block           I
_cod_original_cell_volume        3381.4(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2212303
_cod_database_fobs_code          2212303
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.39051(4) 0.64606(11) 0.30046(3) 0.01809(18) Uani d . 1
Cu Cu2 0.32806(4) 0.44795(11) 0.34942(3) 0.01749(18) Uani d . 1
Cu Cu3 0.08931(4) 0.66330(11) 0.38820(3) 0.01785(18) Uani d . 1
Cu Cu4 0.16365(4) 0.85323(11) 0.49132(3) 0.01868(18) Uani d . 1
S S1 0.45180(8) 0.4005(2) 0.37313(5) 0.0167(3) Uani d . 1
S S2 0.27177(8) 0.7006(2) 0.27239(5) 0.0152(3) Uani d . 1
S S3 0.21612(8) 0.6020(2) 0.46098(5) 0.0157(3) Uani d . 1
S S4 0.03777(7) 0.9131(2) 0.42067(5) 0.0150(3) Uani d . 1
N N1 0.3877(2) 0.5257(8) 0.23780(17) 0.0172(11) Uani d . 1
N N2 0.3455(3) 0.8479(8) -0.09229(17) 0.0178(11) Uani d . 1
N N3 0.4322(2) -0.0439(8) 0.32660(18) 0.0203(11) Uani d . 1
N N4 0.2909(2) 1.1536(8) 0.31531(17) 0.0159(10) Uani d . 1
N N5 0.0969(2) 0.8406(7) 0.33508(16) 0.0152(10) Uani d . 1
N N6 0.1562(2) 0.8246(7) 0.04410(17) 0.0157(10) Uani d . 1
N N7 0.2003(2) 0.1615(7) 0.49495(17) 0.0163(10) Uani d . 1
N N8 0.0512(2) 1.3587(8) 0.38827(16) 0.0157(10) Uani d . 1
C C1 0.4210(3) 0.6410(10) 0.2200(2) 0.0214(13) Uani d . 1
H H1 0.4443 0.7786 0.2369 0.026 Uiso calc R 1
C C2 0.4224(3) 0.5651(9) 0.1777(2) 0.0176(13) Uani d . 1
H H2 0.4455 0.6532 0.1665 0.021 Uiso calc R 1
C C3 0.3897(3) 0.3594(9) 0.15195(19) 0.0134(12) Uani d . 1
C C4 0.3546(3) 0.2428(10) 0.1696(2) 0.0174(13) Uani d . 1
H H4 0.3305 0.1061 0.1529 0.021 Uiso calc R 1
C C5 0.3551(3) 0.3280(9) 0.2121(2) 0.0202(13) Uani d . 1
H H5 0.3315 0.2438 0.2233 0.024 Uiso calc R 1
C C6 0.3930(3) 0.2621(9) 0.1078(2) 0.0163(13) Uani d . 1
H H6A 0.3585 0.1397 0.0903 0.020 Uiso calc R 1
H H6B 0.4380 0.1904 0.1226 0.020 Uiso calc R 1
C C7 0.3814(3) 0.4421(9) 0.06669(19) 0.0156(12) Uani d . 1
H H7A 0.4137 0.5707 0.0839 0.019 Uiso calc R 1
H H7B 0.3349 0.5049 0.0492 0.019 Uiso calc R 1
C C8 0.3913(3) 0.3311(9) 0.0257(2) 0.0196(13) Uani d . 1
H H8A 0.4385 0.2751 0.0429 0.024 Uiso calc R 1
H H8B 0.3605 0.1977 0.0096 0.024 Uiso calc R 1
C C9 0.2987(3) 0.6921(9) -0.0986(2) 0.0152(12) Uani d . 1
H H9 0.2544 0.7010 -0.1291 0.018 Uiso calc R 1
C C10 0.3118(3) 0.5187(10) -0.0628(2) 0.0178(13) Uani d . 1
H H10 0.2775 0.4115 -0.0701 0.021 Uiso calc R 1
C C11 0.3765(3) 0.5050(9) -0.0160(2) 0.0155(13) Uani d . 1
C C12 0.4251(3) 0.6683(10) -0.0089(2) 0.0238(14) Uani d . 1
H H12 0.4694 0.6663 0.0218 0.029 Uiso calc R 1
C C13 0.4082(3) 0.8327(10) -0.0468(2) 0.0264(15) Uani d . 1
H H13 0.4419 0.9400 -0.0408 0.032 Uiso calc R 1
C C14 0.4405(3) 0.1393(10) 0.3458(2) 0.0147(12) Uani d . 1
C C15 0.2827(3) 0.9684(9) 0.2976(2) 0.0143(12) Uani d . 1
C C16 0.0707(3) 0.7622(9) 0.2858(2) 0.0136(5) Uani d . 1
H H16 0.0480 0.6184 0.2758 0.016 Uiso calc R 1
C C17 0.0761(3) 0.8867(9) 0.2495(2) 0.0136(5) Uani d . 1
H H17 0.0570 0.8255 0.2160 0.016 Uiso calc R 1
C C18 0.1094(3) 1.1012(9) 0.2624(2) 0.0136(5) Uani d . 1
C C19 0.1377(3) 1.1803(9) 0.31378(19) 0.0136(5) Uani d . 1
H H19 0.1614 1.3221 0.3248 0.016 Uiso calc R 1
C C20 0.1303(3) 1.0468(9) 0.3483(2) 0.0136(5) Uani d . 1
H H20 0.1493 1.1032 0.3822 0.016 Uiso calc R 1
C C21 0.1163(3) 1.2471(9) 0.22448(19) 0.0138(12) Uani d . 1
H H21A 0.1576 1.3427 0.2444 0.017 Uiso calc R 1
H H21B 0.0769 1.3521 0.2059 0.017 Uiso calc R 1
C C22 0.1204(3) 1.1021(9) 0.18349(19) 0.0135(12) Uani d . 1
H H22A 0.1488 0.9644 0.2004 0.016 Uiso calc R 1
H H22B 0.0743 1.0495 0.1560 0.016 Uiso calc R 1
C C23 0.1508(3) 1.2443(9) 0.1590(2) 0.0156(12) Uani d . 1
H H23A 0.1228 1.3832 0.1424 0.019 Uiso calc R 1
H H23B 0.1972 1.2946 0.1863 0.019 Uiso calc R 1
C C24 0.1977(3) 0.7780(9) 0.0957(2) 0.0187(13) Uani d . 1
H H24 0.2277 0.6510 0.1066 0.022 Uiso calc R 1
C C25 0.1977(3) 0.9109(9) 0.1334(2) 0.0171(12) Uani d . 1
H H25 0.2275 0.8722 0.1687 0.021 Uiso calc R 1
C C26 0.1534(3) 1.1027(9) 0.1188(2) 0.0161(12) Uani d . 1
C C27 0.1106(3) 1.1487(9) 0.0654(2) 0.0167(12) Uani d . 1
H H27 0.0796 1.2733 0.0534 0.020 Uiso calc R 1
C C28 0.1140(3) 1.0091(9) 0.0303(2) 0.0195(13) Uani d . 1
H H28 0.0852 1.0456 -0.0053 0.023 Uiso calc R 1
C C29 0.2065(3) 0.3428(9) 0.48130(19) 0.0136(12) Uani d . 1
C C30 0.0457(3) 1.1773(9) 0.40196(19) 0.0123(12) Uani d . 1
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cu1 N1 1_565 . 116.35(19) y
N3 Cu1 S1 1_565 . 104.63(14) y
N1 Cu1 S1 . . 112.68(14) y
N3 Cu1 S2 1_565 . 103.68(14) y
N1 Cu1 S2 . . 106.55(15) y
S1 Cu1 S2 . . 112.77(6) y
N3 Cu1 Cu2 1_565 . 115.15(14) ?
N1 Cu1 Cu2 . . 128.11(14) ?
S1 Cu1 Cu2 . . 58.40(4) ?
S2 Cu1 Cu2 . . 54.38(4) ?
N4 Cu2 N2 1_545 4_576 144.51(19) y
N4 Cu2 S2 1_545 . 98.93(14) y
N2 Cu2 S2 4_576 . 104.87(14) y
N4 Cu2 S1 1_545 . 98.99(14) y
N2 Cu2 S1 4_576 . 100.10(15) y
S2 Cu2 S1 . . 104.42(6) y
N4 Cu2 Cu1 1_545 . 105.60(13) ?
N2 Cu2 Cu1 4_576 . 109.66(13) ?
S2 Cu2 Cu1 . . 53.77(4) ?
S1 Cu2 Cu1 . . 50.66(4) ?
N8 Cu3 N5 1_545 . 134.07(18) y
N8 Cu3 S4 1_545 . 101.20(13) y
N5 Cu3 S4 . . 109.15(13) y
N8 Cu3 S3 1_545 . 100.54(14) y
N5 Cu3 S3 . . 101.28(14) y
S4 Cu3 S3 . . 108.75(5) y
N8 Cu3 Cu4 1_545 . 109.48(12) ?
N5 Cu3 Cu4 . . 115.88(13) ?
S4 Cu3 Cu4 . . 56.51(4) ?
S3 Cu3 Cu4 . . 52.24(4) ?
N7 Cu4 N6 1_565 4_576 130.64(18) y
N7 Cu4 S3 1_565 . 105.26(14) y
N6 Cu4 S3 4_576 . 107.87(13) y
N7 Cu4 S4 1_565 . 101.04(14) y
N6 Cu4 S4 4_576 . 100.37(14) y
S3 Cu4 S4 . . 110.53(5) y
N7 Cu4 Cu3 1_565 . 112.75(13) ?
N6 Cu4 Cu3 4_576 . 115.72(14) ?
S3 Cu4 Cu3 . . 57.48(4) ?
S4 Cu4 Cu3 . . 53.06(4) ?
C14 S1 Cu1 . . 102.55(19) ?
C14 S1 Cu2 . . 96.6(2) ?
Cu1 S1 Cu2 . . 70.94(5) ?
C15 S2 Cu1 . . 96.0(2) ?
C15 S2 Cu2 . . 103.48(18) ?
Cu1 S2 Cu2 . . 71.85(5) ?
C29 S3 Cu4 . . 100.47(19) ?
C29 S3 Cu3 . . 96.73(19) ?
Cu4 S3 Cu3 . . 70.28(5) ?
C30 S4 Cu3 . . 102.50(19) ?
C30 S4 Cu4 . . 96.9(2) ?
Cu3 S4 Cu4 . . 70.43(5) ?
C5 N1 C1 . . 116.0(5) ?
C5 N1 Cu1 . . 123.7(4) ?
C1 N1 Cu1 . . 120.3(4) ?
C9 N2 C13 . . 115.7(5) ?
C9 N2 Cu2 . 4_575 121.5(4) ?
C13 N2 Cu2 . 4_575 122.1(4) ?
C14 N3 Cu1 . 1_545 157.4(5) ?
C15 N4 Cu2 . 1_565 165.3(5) ?
C20 N5 C16 . . 116.9(4) ?
C20 N5 Cu3 . . 119.6(3) ?
C16 N5 Cu3 . . 123.4(4) ?
C28 N6 C24 . . 116.6(4) ?
C28 N6 Cu4 . 4_575 121.6(4) ?
C24 N6 Cu4 . 4_575 121.6(4) ?
C29 N7 Cu4 . 1_545 159.3(4) ?
C30 N8 Cu3 . 1_565 160.8(5) ?
N1 C1 C2 . . 123.3(5) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C2 C1 . . 120.4(5) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C4 C3 C2 . . 116.4(5) ?
C4 C3 C6 . . 121.0(5) ?
C2 C3 C6 . . 122.5(5) ?
C3 C4 C5 . . 120.4(5) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
N1 C5 C4 . . 123.5(5) ?
N1 C5 H5 . . 118.3 ?
C4 C5 H5 . . 118.3 ?
C3 C6 C7 . . 114.8(4) ?
C3 C6 H6A . . 108.6 ?
C7 C6 H6A . . 108.6 ?
C3 C6 H6B . . 108.6 ?
C7 C6 H6B . . 108.6 ?
H6A C6 H6B . . 107.5 ?
C6 C7 C8 . . 111.1(4) ?
C6 C7 H7A . . 109.4 ?
C8 C7 H7A . . 109.4 ?
C6 C7 H7B . . 109.4 ?
C8 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
C11 C8 C7 . . 110.9(4) ?
C11 C8 H8A . . 109.5 ?
C7 C8 H8A . . 109.5 ?
C11 C8 H8B . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.0 ?
N2 C9 C10 . . 124.2(5) ?
N2 C9 H9 . . 117.9 ?
C10 C9 H9 . . 117.9 ?
C9 C10 C11 . . 119.7(5) ?
C9 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
C10 C11 C12 . . 116.4(5) ?
C10 C11 C8 . . 121.4(5) ?
C12 C11 C8 . . 122.1(5) ?
C13 C12 C11 . . 120.2(6) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
N2 C13 C12 . . 123.8(6) ?
N2 C13 H13 . . 118.1 ?
C12 C13 H13 . . 118.1 ?
N3 C14 S1 . . 179.6(5) ?
N4 C15 S2 . . 179.4(7) ?
N5 C16 C17 . . 122.8(5) ?
N5 C16 H16 . . 118.6 ?
C17 C16 H16 . . 118.6 ?
C18 C17 C16 . . 120.8(5) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C17 C18 C19 . . 116.3(5) ?
C17 C18 C21 . . 123.4(5) ?
C19 C18 C21 . . 120.3(5) ?
C20 C19 C18 . . 120.0(5) ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
N5 C20 C19 . . 123.1(5) ?
N5 C20 H20 . . 118.4 ?
C19 C20 H20 . . 118.4 ?
C18 C21 C22 . . 114.3(4) ?
C18 C21 H21A . . 108.7 ?
C22 C21 H21A . . 108.7 ?
C18 C21 H21B . . 108.7 ?
C22 C21 H21B . . 108.7 ?
H21A C21 H21B . . 107.6 ?
C23 C22 C21 . . 111.9(4) ?
C23 C22 H22A . . 109.2 ?
C21 C22 H22A . . 109.2 ?
C23 C22 H22B . . 109.2 ?
C21 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
C26 C23 C22 . . 111.2(4) ?
C26 C23 H23A . . 109.4 ?
C22 C23 H23A . . 109.4 ?
C26 C23 H23B . . 109.4 ?
C22 C23 H23B . . 109.4 ?
H23A C23 H23B . . 108.0 ?
N6 C24 C25 . . 122.8(5) ?
N6 C24 H24 . . 118.6 ?
C25 C24 H24 . . 118.6 ?
C24 C25 C26 . . 120.5(5) ?
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C27 C26 C25 . . 116.3(5) ?
C27 C26 C23 . . 122.4(5) ?
C25 C26 C23 . . 121.3(5) ?
C28 C27 C26 . . 119.8(5) ?
C28 C27 H27 . . 120.1 ?
C26 C27 H27 . . 120.1 ?
N6 C28 C27 . . 124.1(5) ?
N6 C28 H28 . . 118.0 ?
C27 C28 H28 . . 118.0 ?
N7 C29 S3 . . 178.8(5) ?
N8 C30 S4 . . 178.8(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 1_565 1.961(5) y
Cu1 N1 . 2.008(4) y
Cu1 S1 . 2.3272(17) y
Cu1 S2 . 2.4142(18) y
Cu1 Cu2 . 2.8441(11) ?
Cu2 N4 1_545 1.911(5) y
Cu2 N2 4_576 1.977(4) y
Cu2 S2 . 2.4329(16) y
Cu2 S1 . 2.5630(18) y
Cu3 N8 1_545 1.952(5) y
Cu3 N5 . 2.008(4) y
Cu3 S4 . 2.4080(16) y
Cu3 S3 . 2.543(2) y
Cu3 Cu4 . 2.8390(13) ?
Cu4 N7 1_565 1.931(4) y
Cu4 N6 4_576 1.999(4) y
Cu4 S3 . 2.3844(16) y
Cu4 S4 . 2.513(2) y
S1 C14 . 1.657(6) ?
S2 C15 . 1.666(6) ?
S3 C29 . 1.668(6) ?
S4 C30 . 1.660(5) ?
N1 C5 . 1.343(7) ?
N1 C1 . 1.344(7) ?
N2 C9 . 1.333(7) ?
N2 C13 . 1.345(7) ?
N3 C14 . 1.162(6) ?
N4 C15 . 1.154(6) ?
N5 C20 . 1.341(6) ?
N5 C16 . 1.352(6) ?
N6 C28 . 1.338(7) ?
N6 C24 . 1.342(6) ?
N7 C29 . 1.155(6) ?
N8 C30 . 1.150(6) ?
C1 C2 . 1.386(7) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.382(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.378(7) ?
C3 C6 . 1.506(7) ?
C4 C5 . 1.385(7) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.528(7) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.537(7) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C11 . 1.498(7) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.379(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.386(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.387(8) ?
C12 C13 . 1.370(7) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C16 C17 . 1.384(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.383(7) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.400(7) ?
C18 C21 . 1.510(7) ?
C19 C20 . 1.391(7) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.552(7) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.524(7) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C26 . 1.502(7) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.382(7) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.395(7) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.385(7) ?
C27 C28 . 1.378(7) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 Cu1 Cu2 N4 1_565 1_545 178.9(2) ?
N1 Cu1 Cu2 N4 . 1_545 6.4(2) ?
S1 Cu1 Cu2 N4 . 1_545 -88.90(15) ?
S2 Cu1 Cu2 N4 . 1_545 89.73(15) ?
N3 Cu1 Cu2 N2 1_565 4_576 -5.2(2) ?
N1 Cu1 Cu2 N2 . 4_576 -177.7(2) ?
S1 Cu1 Cu2 N2 . 4_576 87.01(16) ?
S2 Cu1 Cu2 N2 . 4_576 -94.36(16) ?
N3 Cu1 Cu2 S2 1_565 . 89.15(16) ?
N1 Cu1 Cu2 S2 . . -83.30(18) ?
S1 Cu1 Cu2 S2 . . -178.63(6) ?
N3 Cu1 Cu2 S1 1_565 . -92.23(16) ?
N1 Cu1 Cu2 S1 . . 95.33(18) ?
S2 Cu1 Cu2 S1 . . 178.63(6) ?
N8 Cu3 Cu4 N7 1_545 1_565 -177.6(2) ?
N5 Cu3 Cu4 N7 . 1_565 9.9(2) ?
S4 Cu3 Cu4 N7 . 1_565 -86.81(16) ?
S3 Cu3 Cu4 N7 . 1_565 94.08(16) ?
N8 Cu3 Cu4 N6 1_545 4_576 -7.2(2) ?
N5 Cu3 Cu4 N6 . 4_576 -179.8(2) ?
S4 Cu3 Cu4 N6 . 4_576 83.55(15) ?
S3 Cu3 Cu4 N6 . 4_576 -95.56(15) ?
N8 Cu3 Cu4 S3 1_545 . 88.36(15) ?
N5 Cu3 Cu4 S3 . . -84.22(15) ?
S4 Cu3 Cu4 S3 . . 179.11(6) ?
N8 Cu3 Cu4 S4 1_545 . -90.75(15) ?
N5 Cu3 Cu4 S4 . . 96.68(15) ?
S3 Cu3 Cu4 S4 . . -179.11(6) ?
N3 Cu1 S1 C14 1_565 . -156.4(2) ?
N1 Cu1 S1 C14 . . -29.1(3) ?
S2 Cu1 S1 C14 . . 91.5(2) ?
Cu2 Cu1 S1 C14 . . 92.8(2) ?
N3 Cu1 S1 Cu2 1_565 . 110.80(15) ?
N1 Cu1 S1 Cu2 . . -121.89(15) ?
S2 Cu1 S1 Cu2 . . -1.21(5) ?
N4 Cu2 S1 C14 1_545 . 1.8(2) ?
N2 Cu2 S1 C14 4_576 . 151.8(2) ?
S2 Cu2 S1 C14 . . -99.89(19) ?
Cu1 Cu2 S1 C14 . . -101.03(19) ?
N4 Cu2 S1 Cu1 1_545 . 102.85(14) ?
N2 Cu2 S1 Cu1 4_576 . -107.21(13) ?
S2 Cu2 S1 Cu1 . . 1.14(5) ?
N3 Cu1 S2 C15 1_565 . -9.1(2) ?
N1 Cu1 S2 C15 . . -132.4(2) ?
S1 Cu1 S2 C15 . . 103.52(18) ?
Cu2 Cu1 S2 C15 . . 102.25(18) ?
N3 Cu1 S2 Cu2 1_565 . -111.32(14) ?
N1 Cu1 S2 Cu2 . . 125.39(14) ?
S1 Cu1 S2 Cu2 . . 1.27(6) ?
N4 Cu2 S2 C15 1_545 . 165.2(2) ?
N2 Cu2 S2 C15 4_576 . 11.7(3) ?
S1 Cu2 S2 C15 . . -93.1(2) ?
Cu1 Cu2 S2 C15 . . -92.0(2) ?
N4 Cu2 S2 Cu1 1_545 . -102.85(14) ?
N2 Cu2 S2 Cu1 4_576 . 103.71(15) ?
S1 Cu2 S2 Cu1 . . -1.10(5) ?
N7 Cu4 S3 C29 1_565 . 159.0(2) ?
N6 Cu4 S3 C29 4_576 . 16.1(2) ?
S4 Cu4 S3 C29 . . -92.70(19) ?
Cu3 Cu4 S3 C29 . . -93.46(19) ?
N7 Cu4 S3 Cu3 1_565 . -107.55(14) ?
N6 Cu4 S3 Cu3 4_576 . 109.58(15) ?
S4 Cu4 S3 Cu3 . . 0.76(5) ?
N8 Cu3 S3 C29 1_545 . -7.8(2) ?
N5 Cu3 S3 C29 . . -147.1(2) ?
S4 Cu3 S3 C29 . . 97.96(18) ?
Cu4 Cu3 S3 C29 . . 98.75(18) ?
N8 Cu3 S3 Cu4 1_545 . -106.56(13) ?
N5 Cu3 S3 Cu4 . . 114.11(13) ?
S4 Cu3 S3 Cu4 . . -0.79(5) ?
N8 Cu3 S4 C30 1_545 . -161.0(2) ?
N5 Cu3 S4 C30 . . -16.0(2) ?
S3 Cu3 S4 C30 . . 93.7(2) ?
Cu4 Cu3 S4 C30 . . 92.9(2) ?
N8 Cu3 S4 Cu4 1_545 . 106.06(13) ?
N5 Cu3 S4 Cu4 . . -108.92(14) ?
S3 Cu3 S4 Cu4 . . 0.75(5) ?
N7 Cu4 S4 C30 1_565 . 9.4(2) ?
N6 Cu4 S4 C30 4_576 . 144.6(2) ?
S3 Cu4 S4 C30 . . -101.67(18) ?
Cu3 Cu4 S4 C30 . . -100.87(18) ?
N7 Cu4 S4 Cu3 1_565 . 110.26(14) ?
N6 Cu4 S4 Cu3 4_576 . -114.48(13) ?
S3 Cu4 S4 Cu3 . . -0.80(5) ?
N3 Cu1 N1 C5 1_565 . -173.2(4) ?
S1 Cu1 N1 C5 . . 65.9(5) ?
S2 Cu1 N1 C5 . . -58.2(5) ?
Cu2 Cu1 N1 C5 . . -0.9(5) ?
N3 Cu1 N1 C1 1_565 . 8.3(5) ?
S1 Cu1 N1 C1 . . -112.5(4) ?
S2 Cu1 N1 C1 . . 123.3(4) ?
Cu2 Cu1 N1 C1 . . -179.3(4) ?
N8 Cu3 N5 C20 1_545 . -176.3(4) ?
S4 Cu3 N5 C20 . . 55.2(4) ?
S3 Cu3 N5 C20 . . -59.4(4) ?
Cu4 Cu3 N5 C20 . . -6.1(4) ?
N8 Cu3 N5 C16 1_545 . 2.9(6) ?
S4 Cu3 N5 C16 . . -125.6(4) ?
S3 Cu3 N5 C16 . . 119.8(4) ?
Cu4 Cu3 N5 C16 . . 173.1(4) ?
C5 N1 C1 C2 . . 0.1(9) ?
Cu1 N1 C1 C2 . . 178.6(4) ?
N1 C1 C2 C3 . . -1.2(9) ?
C1 C2 C3 C4 . . 2.1(8) ?
C1 C2 C3 C6 . . -176.5(5) ?
C2 C3 C4 C5 . . -2.0(8) ?
C6 C3 C4 C5 . . 176.6(5) ?
C1 N1 C5 C4 . . 0.0(9) ?
Cu1 N1 C5 C4 . . -178.5(4) ?
C3 C4 C5 N1 . . 1.0(9) ?
C4 C3 C6 C7 . . 136.2(5) ?
C2 C3 C6 C7 . . -45.3(8) ?
C3 C6 C7 C8 . . 175.6(5) y
C6 C7 C8 C11 . . 177.2(5) y
C13 N2 C9 C10 . . -2.0(8) ?
Cu2 N2 C9 C10 4_575 . 168.5(4) ?
N2 C9 C10 C11 . . 2.4(8) ?
C9 C10 C11 C12 . . -1.4(8) ?
C9 C10 C11 C8 . . 175.4(5) ?
C7 C8 C11 C10 . . -94.8(6) ?
C7 C8 C11 C12 . . 81.8(7) ?
C10 C11 C12 C13 . . 0.4(8) ?
C8 C11 C12 C13 . . -176.3(5) ?
C9 N2 C13 C12 . . 0.9(8) ?
Cu2 N2 C13 C12 4_575 . -169.6(5) ?
C11 C12 C13 N2 . . -0.1(9) ?
C20 N5 C16 C17 . . -1.1(8) ?
Cu3 N5 C16 C17 . . 179.7(4) ?
N5 C16 C17 C18 . . 0.2(8) ?
C16 C17 C18 C19 . . 0.9(8) ?
C16 C17 C18 C21 . . -179.2(5) ?
C17 C18 C19 C20 . . -1.1(8) ?
C21 C18 C19 C20 . . 179.0(5) ?
C16 N5 C20 C19 . . 0.9(8) ?
Cu3 N5 C20 C19 . . -179.9(4) ?
C18 C19 C20 N5 . . 0.2(8) ?
C17 C18 C21 C22 . . -31.1(7) ?
C19 C18 C21 C22 . . 148.7(5) ?
C18 C21 C22 C23 . . -160.9(5) y
C21 C22 C23 C26 . . -179.1(5) y
C28 N6 C24 C25 . . 0.2(8) ?
Cu4 N6 C24 C25 4_575 . 174.3(4) ?
N6 C24 C25 C26 . . 0.1(9) ?
C24 C25 C26 C27 . . 0.1(8) ?
C24 C25 C26 C23 . . 177.8(5) ?
C22 C23 C26 C27 . . 109.6(6) ?
C22 C23 C26 C25 . . -68.0(7) ?
C25 C26 C27 C28 . . -0.7(8) ?
C23 C26 C27 C28 . . -178.3(5) ?
C24 N6 C28 C27 . . -0.7(8) ?
Cu4 N6 C28 C27 4_575 . -174.9(4) ?
C26 C27 C28 N6 . . 1.0(9) ?
