#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/90/2019043.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_2019043
loop_
_publ_author_name
'Zhao, Hang-Ju'
'Ma, Jian-Ping'
'Liu, Qi-Kui'
'Dong, Yu-Bin'
_publ_section_title
;
 ZnII and CuII complexes generated from
 5-(pyridin-4-yl)-3-[2-(pyridin-4-yl)ethyl]-1,3,4-oxadiazole-2(3H)-thione
;
_journal_coeditor_code           KY3029
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              716
_journal_page_last               720
_journal_paper_doi               10.1107/S0108270113012134
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu (N O3) (C14 H12 N4 O S)2] N O3 , 1.5 C2 H3 N , 1.5C H2 Cl2'
_chemical_formula_moiety
'C28 H24 Cu N9 O5 S2, N O3 -, 1.5(C2 H3 N), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C32.5 H31.5 Cl3 Cu N11.5 O8 S2'
_chemical_formula_weight         945.20
_chemical_name_systematic
;catena-Poly[[[dinitratocopper(II)]-bis{μ-5-(pyridin-4-yl)-3-[2-(pyridin-4-yl)ethyl]-1,3,4-oxadiazole-2(3H)-thione}]
nitrate acetonitrile sesquisolvate dichloromethane sesquisolvate]
;
_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           SHELXL97
_cell_angle_alpha                99.751(7)
_cell_angle_beta                 110.223(7)
_cell_angle_gamma                106.204(7)
_cell_formula_units_Z            2
_cell_length_a                   12.012(6)
_cell_length_b                   13.225(7)
_cell_length_c                   14.402(7)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.143
_cell_measurement_theta_min      2.620
_cell_volume                     1969.8(17)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10698
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.9128
_exptl_absorpt_correction_T_min  0.7941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         10698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0515
_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)+(0.0976P)²+1.7273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                8513
_reflns_number_total             10698
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ky3029.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C32.50 H31.50 Cl3 Cu N11.50 O8 S2'
_cod_database_code               2019043
_cod_database_fobs_code          2019043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.0619(4) 0.8208(3) 0.5264(3) 0.0213(8) Uani d . 1 1 . .
H H1 -0.1321 0.8435 0.5006 0.026 Uiso calc R 1 1 . .
C C2 0.0543(3) 0.8995(3) 0.5924(3) 0.0202(8) Uani d . 1 1 . .
H H2 0.0637 0.9748 0.6117 0.024 Uiso calc R 1 1 . .
C C3 0.1581(4) 0.8685(3) 0.6309(3) 0.0192(7) Uani d . 1 1 . .
C C4 0.1382(4) 0.7578(3) 0.6001(3) 0.0232(8) Uani d . 1 1 . .
H H4 0.2073 0.7334 0.6240 0.028 Uiso calc R 1 1 . .
C C5 0.0192(4) 0.6837(3) 0.5354(3) 0.0230(8) Uani d . 1 1 . .
H H5 0.0071 0.6077 0.5173 0.028 Uiso calc R 1 1 . .
C C6 0.2885(3) 0.9528(3) 0.6967(3) 0.0224(8) Uani d . 1 1 . .
H H6A 0.3465 0.9153 0.7272 0.027 Uiso calc R 1 1 . .
H H6B 0.2851 1.0029 0.7543 0.027 Uiso calc R 1 1 . .
C C7 0.3412(4) 1.0197(3) 0.6357(3) 0.0261(8) Uani d . 1 1 . .
H H7A 0.2853 1.0598 0.6076 0.031 Uiso calc R 1 1 . .
H H7B 0.4269 1.0749 0.6824 0.031 Uiso calc R 1 1 . .
C C8 0.2748(4) 0.9180(3) 0.4494(3) 0.0240(8) Uani d . 1 1 . .
C C9 0.4194(3) 0.8435(3) 0.4827(3) 0.0217(8) Uani d . 1 1 . .
C C10 0.4932(4) 0.7797(3) 0.4606(3) 0.0207(8) Uani d . 1 1 . .
C C11 0.5859(4) 0.7660(3) 0.5390(3) 0.0236(8) Uani d . 1 1 . .
H H11 0.6000 0.7946 0.6089 0.028 Uiso calc R 1 1 . .
C C12 0.6587(4) 0.7105(3) 0.5161(3) 0.0232(8) Uani d . 1 1 . .
H H12 0.7215 0.6997 0.5710 0.028 Uiso calc R 1 1 . .
C C13 0.5512(4) 0.6838(3) 0.3425(3) 0.0217(8) Uani d . 1 1 . .
H H13 0.5398 0.6559 0.2732 0.026 Uiso calc R 1 1 . .
C C14 0.4717(3) 0.7346(3) 0.3589(3) 0.0210(8) Uani d . 1 1 . .
H H14 0.4043 0.7389 0.3026 0.025 Uiso calc R 1 1 . .
C C15 -0.0529(4) 0.6454(3) 0.2922(3) 0.0207(8) Uani d . 1 1 . .
H H15 -0.0437 0.7196 0.3185 0.025 Uiso calc R 1 1 . .
C C16 0.0197(4) 0.6249(3) 0.2411(3) 0.0208(8) Uani d . 1 1 . .
H H16 0.0786 0.6836 0.2326 0.025 Uiso calc R 1 1 . .
C C17 0.0051(4) 0.5169(3) 0.2023(3) 0.0222(8) Uani d . 1 1 . .
C C18 -0.0793(4) 0.4334(3) 0.2170(3) 0.0250(8) Uani d . 1 1 . .
H H18 -0.0902 0.3586 0.1913 0.030 Uiso calc R 1 1 . .
C C19 -0.1469(4) 0.4611(3) 0.2697(3) 0.0229(8) Uani d . 1 1 . .
H H19 -0.2044 0.4036 0.2807 0.027 Uiso calc R 1 1 . .
C C20 0.0759(4) 0.4912(3) 0.1428(3) 0.0249(8) Uani d . 1 1 . .
C C21 0.2109(4) 0.5254(3) 0.0722(3) 0.0275(9) Uani d . 1 1 . .
C C22 0.1588(4) 0.3268(3) -0.0158(3) 0.0263(8) Uani d . 1 1 . .
H H22A 0.2079 0.3565 -0.0543 0.032 Uiso calc R 1 1 . .
H H22B 0.0734 0.2749 -0.0671 0.032 Uiso calc R 1 1 . .
C C23 0.2255(4) 0.2653(3) 0.0486(3) 0.0248(8) Uani d . 1 1 . .
H H23A 0.1746 0.2334 0.0850 0.030 Uiso calc R 1 1 . .
H H23B 0.2302 0.2037 0.0023 0.030 Uiso calc R 1 1 . .
C C24 0.3571(4) 0.3367(3) 0.1266(3) 0.0226(8) Uani d . 1 1 . .
C C25 0.3878(4) 0.3593(3) 0.2320(3) 0.0253(8) Uani d . 1 1 . .
H H25 0.3262 0.3263 0.2559 0.030 Uiso calc R 1 1 . .
C C26 0.5074(4) 0.4294(3) 0.3013(3) 0.0233(8) Uani d . 1 1 . .
H H26 0.5273 0.4424 0.3732 0.028 Uiso calc R 1 1 . .
C C27 0.5681(4) 0.4582(3) 0.1711(3) 0.0219(8) Uani d . 1 1 . .
H H27 0.6309 0.4929 0.1490 0.026 Uiso calc R 1 1 . .
C C28 0.4509(3) 0.3871(3) 0.0973(3) 0.0209(8) Uani d . 1 1 . .
H H28 0.4345 0.3726 0.0260 0.025 Uiso calc R 1 1 . .
C C29 0.4048(5) 0.8284(4) -0.0570(4) 0.0472(12) Uani d . 1 1 . .
C C30 0.5098(5) 0.8611(4) 0.0424(4) 0.0498(12) Uani d . 1 1 . .
H H30B 0.5553 0.9410 0.0639 0.075 Uiso calc R 1 1 . .
H H30A 0.5680 0.8233 0.0377 0.075 Uiso calc R 1 1 . .
H H30C 0.4777 0.8414 0.0934 0.075 Uiso calc R 1 1 . .
C C31 0.2757(5) 0.9767(4) 0.1943(4) 0.0510(13) Uani d . 1 1 . .
H H31A 0.3188 0.9932 0.2704 0.061 Uiso calc R 1 1 . .
H H31B 0.1931 0.9869 0.1777 0.061 Uiso calc R 1 1 . .
C C32 0.933(2) 0.0860(13) 0.1436(17) 0.065(7) Uani d P 0.50 1 A 1
H H32A 0.8608 0.1059 0.1052 0.079 Uiso calc PR 0.50 1 A 1
H H32B 0.9044 0.0345 0.1802 0.079 Uiso calc PR 0.50 1 A 1
C C33 0.887(2) 0.085(2) 0.127(2) 0.087(8) Uani d P 0.50 1 B 2
H H33A 0.8502 0.0116 0.1338 0.131 Uiso calc PR 0.50 1 B 2
H H33B 0.8706 0.0786 0.0546 0.131 Uiso calc PR 0.50 1 B 2
H H33C 0.8485 0.1339 0.1512 0.131 Uiso calc PR 0.50 1 B 2
C C34 1.0259(13) 0.1299(8) 0.1908(8) 0.037(2) Uani d P 0.50 1 B 2
Cl Cl1 0.24799(17) 0.83986(10) 0.13530(11) 0.0680(4) Uani d . 1 1 . .
Cl Cl2 0.36992(14) 1.06891(10) 0.15306(11) 0.0579(4) Uani d . 1 1 . .
Cl Cl3 1.0581(3) 0.2049(3) 0.2343(2) 0.0544(7) Uani d P 0.50 1 A 1
Cl Cl4 0.9810(3) 0.0205(2) 0.0557(2) 0.0683(8) Uani d P 0.50 1 . 1
Cu Cu1 -0.24221(4) 0.59940(3) 0.38295(3) 0.01993(13) Uani d . 1 1 . .
N N1 -0.0818(3) 0.7133(2) 0.4962(2) 0.0187(6) Uani d . 1 1 . .
N N2 0.3501(3) 0.9495(2) 0.5504(2) 0.0217(7) Uani d . 1 1 . .
N N3 0.4424(3) 0.9028(2) 0.5728(2) 0.0221(7) Uani d . 1 1 . .
N N4 0.6438(3) 0.6712(2) 0.4186(2) 0.0201(6) Uani d . 1 1 . .
N N5 -0.1367(3) 0.5649(2) 0.3067(2) 0.0204(6) Uani d . 1 1 . .
N N6 0.0599(3) 0.3944(3) 0.0915(2) 0.0261(7) Uani d . 1 1 . .
N N7 0.1449(3) 0.4170(2) 0.0471(2) 0.0242(7) Uani d . 1 1 . .
N N8 0.5982(3) 0.4809(2) 0.2729(2) 0.0202(6) Uani d . 1 1 . .
N N9 -0.2433(3) 0.4513(3) 0.5325(3) 0.0309(8) Uani d . 1 1 . .
N N10 0.7546(3) 0.7875(2) 0.2167(2) 0.0260(7) Uani d . 1 1 . .
N N11 0.3232(5) 0.8035(4) -0.1342(4) 0.0749(16) Uani d . 1 1 . .
N N12 1.1293(9) 0.1598(7) 0.2420(6) 0.047(2) Uani d P 0.50 1 B 2
O O1 0.3215(2) 0.84979(19) 0.40484(19) 0.0231(6) Uani d . 1 1 . .
O O2 0.1647(3) 0.5744(2) 0.1352(2) 0.0269(6) Uani d . 1 1 . .
O O3 -0.2129(3) 0.4670(2) 0.4586(2) 0.0304(6) Uani d . 1 1 . .
O O4 -0.2311(3) 0.3730(2) 0.5648(2) 0.0399(7) Uani d . 1 1 . .
O O5 -0.2904(5) 0.5104(3) 0.5668(3) 0.0801(14) Uani d . 1 1 . .
O O7 0.7940(3) 0.8094(2) 0.3124(2) 0.0399(7) Uani d . 1 1 . .
O O6 0.6784(3) 0.6944(2) 0.1613(2) 0.0474(8) Uani d . 1 1 . .
O O8 0.7936(4) 0.8580(2) 0.1786(2) 0.0506(9) Uani d . 1 1 . .
S S1 0.15509(10) 0.94974(8) 0.38462(8) 0.0315(2) Uani d . 1 1 . .
S S2 0.32176(11) 0.59376(9) 0.04184(9) 0.0376(3) Uani d . 1 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 . . 123.4(3)
N1 C1 H1 . . 118.3
C2 C1 H1 . . 118.3
C1 C2 C3 . . 119.4(3)
C1 C2 H2 . . 120.3
C3 C2 H2 . . 120.3
C4 C3 C2 . . 117.5(3)
C4 C3 C6 . . 121.4(3)
C2 C3 C6 . . 121.0(3)
C5 C4 C3 . . 119.9(3)
C5 C4 H4 . . 120.0
C3 C4 H4 . . 120.0
N1 C5 C4 . . 123.0(3)
N1 C5 H5 . . 118.5
C4 C5 H5 . . 118.5
C3 C6 C7 . . 112.1(3)
C3 C6 H6A . . 109.2
C7 C6 H6A . . 109.2
C3 C6 H6B . . 109.2
C7 C6 H6B . . 109.2
H6A C6 H6B . . 107.9
N2 C7 C6 . . 111.5(3)
N2 C7 H7A . . 109.3
C6 C7 H7A . . 109.3
N2 C7 H7B . . 109.3
C6 C7 H7B . . 109.3
H7A C7 H7B . . 108.0
N2 C8 O1 . . 104.4(3)
N2 C8 S1 . . 131.6(3)
O1 C8 S1 . . 124.0(3)
N3 C9 O1 . . 113.7(3)
N3 C9 C10 . . 125.8(3)
O1 C9 C10 . . 120.4(3)
C11 C10 C14 . . 119.4(3)
C11 C10 C9 . . 120.7(3)
C14 C10 C9 . . 119.8(3)
C10 C11 C12 . . 119.4(3)
C10 C11 H11 . . 120.3
C12 C11 H11 . . 120.3
N4 C12 C11 . . 122.1(4)
N4 C12 H12 . . 118.9
C11 C12 H12 . . 118.9
N4 C13 C14 . . 123.6(3)
N4 C13 H13 . . 118.2
C14 C13 H13 . . 118.2
C13 C14 C10 . . 117.6(3)
C13 C14 H14 . . 121.2
C10 C14 H14 . . 121.2
N5 C15 C16 . . 122.8(3)
N5 C15 H15 . . 118.6
C16 C15 H15 . . 118.6
C15 C16 C17 . . 118.3(3)
C15 C16 H16 . . 120.8
C17 C16 H16 . . 120.8
C18 C17 C16 . . 119.8(3)
C18 C17 C20 . . 120.2(3)
C16 C17 C20 . . 120.0(3)
C19 C18 C17 . . 118.1(3)
C19 C18 H18 . . 120.9
C17 C18 H18 . . 120.9
N5 C19 C18 . . 123.7(3)
N5 C19 H19 . . 118.2
C18 C19 H19 . . 118.2
N6 C20 O2 . . 114.1(3)
N6 C20 C17 . . 126.4(3)
O2 C20 C17 . . 119.4(3)
N7 C21 O2 . . 104.3(3)
N7 C21 S2 . . 132.0(3)
O2 C21 S2 . . 123.7(3)
N7 C22 C23 . . 112.2(3)
N7 C22 H22A . . 109.2
C23 C22 H22A . . 109.2
N7 C22 H22B . . 109.2
C23 C22 H22B . . 109.2
H22A C22 H22B . . 107.9
C24 C23 C22 . . 112.9(3)
C24 C23 H23A . . 109.0
C22 C23 H23A . . 109.0
C24 C23 H23B . . 109.0
C22 C23 H23B . . 109.0
H23A C23 H23B . . 107.8
C28 C24 C25 . . 117.3(3)
C28 C24 C23 . . 121.6(3)
C25 C24 C23 . . 121.1(3)
C26 C25 C24 . . 119.6(3)
C26 C25 H25 . . 120.2
C24 C25 H25 . . 120.2
N8 C26 C25 . . 123.3(3)
N8 C26 H26 . . 118.3
C25 C26 H26 . . 118.3
N8 C27 C28 . . 123.1(3)
N8 C27 H27 . . 118.5
C28 C27 H27 . . 118.5
C27 C28 C24 . . 120.0(3)
C27 C28 H28 . . 120.0
C24 C28 H28 . . 120.0
N11 C29 C30 . . 179.6(6)
C29 C30 H30B . . 109.5
C29 C30 H30A . . 109.5
H30B C30 H30A . . 109.5
C29 C30 H30C . . 109.5
H30B C30 H30C . . 109.5
H30A C30 H30C . . 109.5
Cl1 C31 Cl2 . . 111.8(3)
Cl1 C31 H31A . . 109.3
Cl2 C31 H31A . . 109.3
Cl1 C31 H31B . . 109.3
Cl2 C31 H31B . . 109.3
H31A C31 H31B . . 107.9
Cl3 C32 Cl4 . . 111.4(11)
Cl3 C32 H32A . . 109.3
Cl4 C32 H32A . . 109.3
Cl3 C32 H32B . . 109.3
Cl4 C32 H32B . . 109.3
H32A C32 H32B . . 108.0
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
N12 C34 C33 . . 175.8(15)
C32 Cl4 Cl4 . 2_755 163.9(9)
N1 Cu1 N8 . 1_455 177.63(12)
N1 Cu1 N4 . 1_455 93.81(12)
N8 Cu1 N4 1_455 1_455 86.99(12)
N1 Cu1 N5 . . 88.58(12)
N8 Cu1 N5 1_455 . 91.57(12)
N4 Cu1 N5 1_455 . 156.54(12)
N1 Cu1 O3 . . 91.35(11)
N8 Cu1 O3 1_455 . 86.29(12)
N4 Cu1 O3 1_455 . 114.84(11)
N5 Cu1 O3 . . 88.39(11)
C1 N1 C5 . . 116.8(3)
C1 N1 Cu1 . . 124.4(2)
C5 N1 Cu1 . . 118.2(2)
C8 N2 N3 . . 112.7(3)
C8 N2 C7 . . 128.3(3)
N3 N2 C7 . . 118.9(3)
C9 N3 N2 . . 102.6(3)
C13 N4 C12 . . 117.7(3)
C13 N4 Cu1 . 1_655 119.1(2)
C12 N4 Cu1 . 1_655 123.2(3)
C19 N5 C15 . . 117.3(3)
C19 N5 Cu1 . . 121.3(2)
C15 N5 Cu1 . . 121.4(2)
C20 N6 N7 . . 102.7(3)
C21 N7 N6 . . 112.8(3)
C21 N7 C22 . . 127.4(3)
N6 N7 C22 . . 119.7(3)
C27 N8 C26 . . 116.8(3)
C27 N8 Cu1 . 1_655 124.7(2)
C26 N8 Cu1 . 1_655 118.0(2)
O5 N9 O4 . . 120.8(3)
O5 N9 O3 . . 119.6(3)
O4 N9 O3 . . 119.4(3)
O8 N10 O6 . . 120.8(3)
O8 N10 O7 . . 119.5(3)
O6 N10 O7 . . 119.7(3)
C9 O1 C8 . . 106.6(3)
C20 O2 C21 . . 106.0(3)
N9 O3 Cu1 . . 123.8(2)
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
C1 N1 . 1.341(4) ?
C1 C2 . 1.368(5) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.383(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.381(5) ?
C3 C6 . 1.495(5) ?
C4 C5 . 1.363(5) ?
C4 H4 . 0.9500 ?
C5 N1 . 1.345(5) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.514(5) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 N2 . 1.464(4) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 N2 . 1.334(5) ?
C8 O1 . 1.370(4) ?
C8 S1 . 1.630(4) ?
C9 N3 . 1.289(5) ?
C9 O1 . 1.350(4) ?
C9 C10 . 1.457(5) ?
C10 C11 . 1.364(5) ?
C10 C14 . 1.387(5) ?
C11 C12 . 1.374(5) ?
C11 H11 . 0.9500 ?
C12 N4 . 1.341(4) ?
C12 H12 . 0.9500 ?
C13 N4 . 1.338(5) ?
C13 C14 . 1.371(5) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 N5 . 1.347(4) ?
C15 C16 . 1.373(5) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.380(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.376(5) ?
C17 C20 . 1.463(5) ?
C18 C19 . 1.366(5) ?
C18 H18 . 0.9500 ?
C19 N5 . 1.340(4) ?
C19 H19 . 0.9500 ?
C20 N6 . 1.291(5) ?
C20 O2 . 1.352(4) ?
C21 N7 . 1.344(5) ?
C21 O2 . 1.377(4) ?
C21 S2 . 1.627(4) ?
C22 N7 . 1.457(4) ?
C22 C23 . 1.506(5) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.494(5) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C28 . 1.379(5) ?
C24 C25 . 1.388(5) ?
C25 C26 . 1.368(5) ?
C25 H25 . 0.9500 ?
C26 N8 . 1.345(5) ?
C26 H26 . 0.9500 ?
C27 N8 . 1.339(4) ?
C27 C28 . 1.373(5) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
C29 N11 . 1.117(6) ?
C29 C30 . 1.437(7) ?
C30 H30B . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30C . 0.9800 ?
C31 Cl1 . 1.748(5) ?
C31 Cl2 . 1.749(5) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 Cl3 . 1.749(16) ?
C32 Cl4 . 1.757(18) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.48(2) ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 N12 . 1.112(15) ?
Cl4 Cl4 2_755 1.850(6) ?
Cu1 N1 . 2.005(3) y
Cu1 N8 1_455 2.006(3) y
Cu1 N4 1_455 2.022(3) y
Cu1 N5 . 2.033(3) y
Cu1 O3 . 2.259(3) y
N2 N3 . 1.385(4) ?
N4 Cu1 1_655 2.022(3) ?
N6 N7 . 1.374(4) ?
N8 Cu1 1_655 2.006(3) ?
N9 O5 . 1.219(4) ?
N9 O4 . 1.230(4) ?
N9 O3 . 1.269(4) ?
N10 O8 . 1.224(4) ?
N10 O6 . 1.234(4) ?
N10 O7 . 1.243(4) ?
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
N1 C1 C2 C3 . . 0.1(5)
C1 C2 C3 C4 . . -0.2(5)
C1 C2 C3 C6 . . 175.3(3)
C2 C3 C4 C5 . . -0.9(5)
C6 C3 C4 C5 . . -176.4(3)
C3 C4 C5 N1 . . 2.2(5)
C4 C3 C6 C7 . . 106.1(4)
C2 C3 C6 C7 . . -69.3(4)
C3 C6 C7 N2 . . -59.8(4)
N3 C9 C10 C11 . . 9.1(5)
O1 C9 C10 C11 . . -175.0(3)
N3 C9 C10 C14 . . -169.1(3)
O1 C9 C10 C14 . . 6.8(5)
C14 C10 C11 C12 . . 1.8(5)
C9 C10 C11 C12 . . -176.4(3)
C10 C11 C12 N4 . . 1.6(5)
N4 C13 C14 C10 . . 3.1(5)
C11 C10 C14 C13 . . -4.0(5)
C9 C10 C14 C13 . . 174.3(3)
N5 C15 C16 C17 . . 0.6(5)
C15 C16 C17 C18 . . -1.1(5)
C15 C16 C17 C20 . . 176.9(3)
C16 C17 C18 C19 . . 0.4(6)
C20 C17 C18 C19 . . -177.5(3)
C17 C18 C19 N5 . . 0.8(6)
C18 C17 C20 N6 . . 7.2(6)
C16 C17 C20 N6 . . -170.8(4)
C18 C17 C20 O2 . . -175.4(4)
C16 C17 C20 O2 . . 6.6(5)
N7 C22 C23 C24 . . -60.4(4)
C22 C23 C24 C28 . . -62.4(4)
C22 C23 C24 C25 . . 114.4(4)
C28 C24 C25 C26 . . 0.2(5)
C23 C24 C25 C26 . . -176.7(3)
C24 C25 C26 N8 . . 1.6(6)
N8 C27 C28 C24 . . 1.1(5)
C25 C24 C28 C27 . . -1.4(5)
C23 C24 C28 C27 . . 175.5(3)
Cl3 C32 Cl4 Cl4 . 2_755 -85(3)
C2 C1 N1 C5 . . 1.0(5)
C2 C1 N1 Cu1 . . -169.7(3)
C4 C5 N1 C1 . . -2.2(5)
C4 C5 N1 Cu1 . . 169.1(3)
N8 Cu1 N1 C1 1_455 . -146(3)
N4 Cu1 N1 C1 1_455 . -36.3(3)
N5 Cu1 N1 C1 . . 120.3(3)
O3 Cu1 N1 C1 . . -151.3(3)
N8 Cu1 N1 C5 1_455 . 43(3)
N4 Cu1 N1 C5 1_455 . 153.1(3)
N5 Cu1 N1 C5 . . -50.3(3)
O3 Cu1 N1 C5 . . 38.1(3)
O1 C8 N2 N3 . . -1.0(4)
S1 C8 N2 N3 . . -179.5(3)
O1 C8 N2 C7 . . -177.4(3)
S1 C8 N2 C7 . . 4.1(6)
C6 C7 N2 C8 . . 104.7(4)
C6 C7 N2 N3 . . -71.6(4)
O1 C9 N3 N2 . . 0.8(4)
C10 C9 N3 N2 . . 177.0(3)
C8 N2 N3 C9 . . 0.1(4)
C7 N2 N3 C9 . . 176.9(3)
C14 C13 N4 C12 . . 0.2(5)
C14 C13 N4 Cu1 . 1_655 -177.8(3)
C11 C12 N4 C13 . . -2.6(5)
C11 C12 N4 Cu1 . 1_655 175.3(3)
C18 C19 N5 C15 . . -1.3(5)
C18 C19 N5 Cu1 . . 179.3(3)
C16 C15 N5 C19 . . 0.6(5)
C16 C15 N5 Cu1 . . -180.0(3)
N1 Cu1 N5 C19 . . 130.1(3)
N8 Cu1 N5 C19 1_455 . -47.5(3)
N4 Cu1 N5 C19 1_455 . -133.6(3)
O3 Cu1 N5 C19 . . 38.7(3)
N1 Cu1 N5 C15 . . -49.3(3)
N8 Cu1 N5 C15 1_455 . 133.1(3)
N4 Cu1 N5 C15 1_455 . 47.1(5)
O3 Cu1 N5 C15 . . -140.6(3)
O2 C20 N6 N7 . . -0.2(4)
C17 C20 N6 N7 . . 177.3(4)
O2 C21 N7 N6 . . -0.5(4)
S2 C21 N7 N6 . . 179.1(3)
O2 C21 N7 C22 . . -177.8(3)
S2 C21 N7 C22 . . 1.7(6)
C20 N6 N7 C21 . . 0.5(4)
C20 N6 N7 C22 . . 178.0(3)
C23 C22 N7 C21 . . 105.6(4)
C23 C22 N7 N6 . . -71.5(4)
C28 C27 N8 C26 . . 0.6(5)
C28 C27 N8 Cu1 . 1_655 -170.8(3)
C25 C26 N8 C27 . . -1.9(5)
C25 C26 N8 Cu1 . 1_655 170.1(3)
N3 C9 O1 C8 . . -1.5(4)
C10 C9 O1 C8 . . -177.8(3)
N2 C8 O1 C9 . . 1.4(4)
S1 C8 O1 C9 . . -179.9(3)
N6 C20 O2 C21 . . -0.1(4)
C17 C20 O2 C21 . . -177.8(3)
N7 C21 O2 C20 . . 0.3(4)
S2 C21 O2 C20 . . -179.3(3)
O5 N9 O3 Cu1 . . -0.6(5)
O4 N9 O3 Cu1 . . 175.6(3)
N1 Cu1 O3 N9 . . 81.8(3)
N8 Cu1 O3 N9 1_455 . -97.9(3)
N4 Cu1 O3 N9 1_455 . -13.0(3)
N5 Cu1 O3 N9 . . 170.4(3)
