#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017785.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_2017785
loop_
_publ_author_name
'Zhai, Quan-Guo'
'Li, Shu-Ni'
'Jiang, Yu-Cheng'
'Hu, Man-Cheng'
_publ_section_title
;
 A mixed-valence chair-like tetranuclear copper(I,II) cluster with three
 linking modes of the 3,5-bis(2-pyridyl)-1,2,4-triazole ligand
;
_journal_coeditor_code           BG3127
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m249
_journal_page_last               m252
_journal_paper_doi               10.1107/S0108270110030313
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu4 (C12 H8 N5)6], 2H2 O'
_chemical_formula_moiety         'C72 H48 Cu4 N30, 2(H2 O)'
_chemical_formula_sum            'C72 H52 Cu4 N30 O2'
_chemical_formula_weight         1623.60
_chemical_name_systematic
;
tetrakis[μ-3,5-bis(2-pyridyl)-1,2,4-triazolido]bis[3,5-bis(2-pyridyl)-
1,2,4-triazolido]dicopper(I)dicopper(II) dihydrate
;
_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                 109.039(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5696(10)
_cell_length_b                   27.589(2)
_cell_length_c                   12.6090(14)
_cell_measurement_reflns_used    6045
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.768
_cell_measurement_theta_min      2.168
_cell_volume                     3475.7(6)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17303
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.9482
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.651
_refine_diff_density_min         -1.160
_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     487
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0544
_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)+(0.0810P)²+8.7617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                4601
_reflns_number_total             6122
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg3127.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               2017785
_cod_database_fobs_code          2017785
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.37902(6) 0.58314(2) 0.19970(5) 0.0375(2) Uani d . 1 . .
Cu Cu2 0.50421(7) 0.61595(2) 0.56237(6) 0.0444(2) Uani d . 1 . .
C C1 0.6728(5) 0.65882(17) 0.4575(4) 0.0294(10) Uani d . 1 . .
C C2 0.6292(4) 0.63789(17) 0.2914(4) 0.0293(10) Uani d . 1 . .
C C3 0.6283(5) 0.62927(17) 0.1764(4) 0.0301(10) Uani d . 1 . .
C C4 0.7295(5) 0.6450(2) 0.1366(4) 0.0415(12) Uani d . 1 . .
H H4 0.8020 0.6625 0.1825 0.050 Uiso calc R 1 . .
C C5 0.7199(5) 0.6341(2) 0.0274(4) 0.0433(13) Uani d . 1 . .
H H5 0.7859 0.6444 -0.0015 0.052 Uiso calc R 1 . .
C C6 0.6126(6) 0.6082(2) -0.0379(4) 0.0439(13) Uani d . 1 . .
H H6 0.6048 0.6004 -0.1115 0.053 Uiso calc R 1 . .
C C7 0.5159(5) 0.59375(18) 0.0072(4) 0.0346(11) Uani d . 1 . .
H H7 0.4436 0.5759 -0.0377 0.042 Uiso calc R 1 . .
C C8 0.7301(5) 0.67954(17) 0.5699(4) 0.0304(10) Uani d . 1 . .
C C9 0.8324(5) 0.71324(19) 0.5977(4) 0.0382(12) Uani d . 1 . .
H H9 0.8689 0.7242 0.5442 0.046 Uiso calc R 1 . .
C C10 0.8795(5) 0.7303(2) 0.7067(4) 0.0461(13) Uani d . 1 . .
H H10 0.9486 0.7529 0.7277 0.055 Uiso calc R 1 . .
C C11 0.8230(6) 0.7136(2) 0.7831(5) 0.0549(16) Uani d . 1 . .
H H11 0.8544 0.7239 0.8574 0.066 Uiso calc R 1 . .
C C12 0.7193(7) 0.6813(2) 0.7477(5) 0.0567(16) Uani d . 1 . .
H H12 0.6795 0.6709 0.7996 0.068 Uiso calc R 1 . .
C C13 0.1954(5) 0.68421(17) 0.1757(4) 0.0341(11) Uani d . 1 . .
C C14 0.1285(4) 0.62822(18) 0.0573(4) 0.0316(10) Uani d . 1 . .
C C15 0.1235(5) 0.58149(18) 0.0018(4) 0.0328(11) Uani d . 1 . .
C C16 0.0156(5) 0.5672(2) -0.0909(4) 0.0445(13) Uani d . 1 . .
H H16 -0.0576 0.5875 -0.1211 0.053 Uiso calc R 1 . .
C C17 0.0212(6) 0.5224(2) -0.1361(5) 0.0567(17) Uani d . 1 . .
H H17 -0.0499 0.5117 -0.1969 0.068 Uiso calc R 1 . .
C C18 0.1308(7) 0.4932(2) -0.0922(5) 0.0536(15) Uani d . 1 . .
H H18 0.1356 0.4629 -0.1231 0.064 Uiso calc R 1 . .
C C19 0.2339(6) 0.50995(19) -0.0010(5) 0.0472(14) Uani d . 1 . .
H H19 0.3089 0.4904 0.0286 0.057 Uiso calc R 1 . .
C C20 0.2745(5) 0.71548(17) 0.2686(4) 0.0379(12) Uani d . 1 . .
C C21 0.4065(6) 0.72670(19) 0.2863(5) 0.0485(14) Uani d . 1 . .
H H21 0.4516 0.7138 0.2405 0.058 Uiso calc R 1 . .
C C22 0.4715(7) 0.7579(2) 0.3747(6) 0.069(2) Uani d . 1 . .
H H22 0.5614 0.7655 0.3899 0.082 Uiso calc R 1 . .
C C23 0.4019(9) 0.7769(2) 0.4381(6) 0.070(2) Uani d . 1 . .
H H23 0.4427 0.7981 0.4965 0.084 Uiso calc R 1 . .
C C24 0.2703(8) 0.7642(2) 0.4145(5) 0.0584(17) Uani d . 1 . .
H H24 0.2230 0.7778 0.4577 0.070 Uiso calc R 1 . .
C C25 0.5772(4) 0.44836(17) 0.2976(4) 0.0293(10) Uani d . 1 . .
C C26 0.4231(4) 0.48975(17) 0.3216(4) 0.0280(10) Uani d . 1 . .
C C27 0.3169(4) 0.51056(17) 0.3583(4) 0.0307(10) Uani d . 1 . .
C C28 0.2685(5) 0.4878(2) 0.4351(5) 0.0433(13) Uani d . 1 . .
H H28 0.3008 0.4577 0.4648 0.052 Uiso calc R 1 . .
C C29 0.1704(6) 0.5114(2) 0.4665(5) 0.0526(15) Uani d . 1 . .
H H29 0.1360 0.4973 0.5183 0.063 Uiso calc R 1 . .
C C30 0.1250(6) 0.5550(2) 0.4212(5) 0.0540(15) Uani d . 1 . .
H H30 0.0584 0.5709 0.4410 0.065 Uiso calc R 1 . .
C C31 0.1782(5) 0.5760(2) 0.3451(5) 0.0442(13) Uani d . 1 . .
H H31 0.1468 0.6062 0.3153 0.053 Uiso calc R 1 . .
C C32 0.6701(5) 0.40807(17) 0.3115(4) 0.0320(10) Uani d . 1 . .
C C33 0.7696(5) 0.4061(2) 0.2629(5) 0.0440(13) Uani d . 1 . .
H H33 0.7815 0.4314 0.2183 0.053 Uiso calc R 1 . .
C C34 0.8510(6) 0.3656(2) 0.2819(5) 0.0551(16) Uani d . 1 . .
H H34 0.9189 0.3634 0.2502 0.066 Uiso calc R 1 . .
C C35 0.8318(6) 0.3289(2) 0.3473(5) 0.0508(14) Uani d . 1 . .
H H35 0.8859 0.3015 0.3609 0.061 Uiso calc R 1 . .
C C36 0.7304(6) 0.33337(19) 0.3927(5) 0.0455(13) Uani d . 1 . .
H H36 0.7173 0.3083 0.4372 0.055 Uiso calc R 1 . .
N N1 0.5326(4) 0.61899(13) 0.3245(3) 0.0267(8) Uani d . 1 . .
N N2 0.5609(4) 0.63229(14) 0.4337(3) 0.0281(8) Uani d . 1 . .
N N3 0.7200(4) 0.66360(15) 0.3709(3) 0.0327(9) Uani d . 1 . .
N N4 0.5211(4) 0.60410(13) 0.1124(3) 0.0286(8) Uani d . 1 . .
N N5 0.6716(4) 0.66388(16) 0.6436(3) 0.0405(10) Uani d . 1 . .
N N6 0.0309(4) 0.66061(17) 0.0326(4) 0.0456(11) Uani d . 1 . .
N N7 0.0741(4) 0.69702(16) 0.1099(4) 0.0455(11) Uani d . 1 . .
N N8 0.2368(4) 0.64114(13) 0.1459(3) 0.0292(8) Uani d . 1 . .
N N9 0.2308(4) 0.55295(14) 0.0465(3) 0.0344(9) Uani d . 1 . .
N N10 0.2063(5) 0.73370(16) 0.3336(4) 0.0459(11) Uani d . 1 . .
N N11 0.4676(4) 0.51426(14) 0.2484(3) 0.0299(8) Uani d . 1 . .
N N12 0.5687(4) 0.48716(14) 0.2324(3) 0.0304(9) Uani d . 1 . .
N N13 0.4875(4) 0.44809(14) 0.3547(3) 0.0295(8) Uani d . 1 . .
N N14 0.2739(4) 0.55421(15) 0.3130(3) 0.0327(9) Uani d . 1 . .
N N15 0.6502(4) 0.37172(14) 0.3761(3) 0.0361(9) Uani d . 1 . .
O O1 1.0018(6) 0.6638(2) 0.3795(6) 0.113(2) Uani d . 1 . .
H H1A 0.9212 0.6714 0.3713 0.135 Uiso d R 1 . .
H H1B 1.0407 0.6881 0.3625 0.135 Uiso d R 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'
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
N1 Cu1 N4 . . 76.41(14) yes
N1 Cu1 N8 . . 100.13(15) yes
N1 Cu1 N9 . . 169.46(15) yes
N1 Cu1 N11 . . 92.56(15) yes
N1 Cu1 N14 . . 96.53(14) yes
N4 Cu1 N9 . . 93.81(14) yes
N4 Cu1 N14 . . 167.72(14) yes
N8 Cu1 N4 . . 99.63(14) yes
N8 Cu1 N9 . . 77.39(15) yes
N8 Cu1 N14 . . 91.44(14) yes
N9 Cu1 N14 . . 93.78(14) yes
N11 Cu1 N4 . . 94.10(14) yes
N11 Cu1 N9 . . 92.04(15) yes
N11 Cu1 N8 . . 163.13(14) yes
N11 Cu1 N14 . . 75.99(14) yes
N2 Cu2 N5 . . 80.14(15) yes
N2 Cu2 N13 . 3_666 130.59(16) yes
N2 Cu2 N15 . 3_666 140.54(17) yes
N13 Cu2 N5 3_666 . 113.08(16) yes
N13 Cu2 N15 3_666 3_666 81.75(15) yes
N15 Cu2 N5 3_666 . 110.23(17) yes
N2 C1 N3 . . 113.9(4) ?
N2 C1 C8 . . 119.1(4) ?
N3 C1 C8 . . 127.0(4) ?
N1 C2 N3 . . 114.1(4) ?
N1 C2 C3 . . 119.3(4) ?
N3 C2 C3 . . 126.6(4) ?
N4 C3 C4 . . 122.7(4) ?
N4 C3 C2 . . 114.0(4) ?
C4 C3 C2 . . 123.3(4) ?
C5 C4 C3 . . 118.5(5) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
C6 C5 C4 . . 119.4(5) ?
C6 C5 H5 . . 120.3 ?
C4 C5 H5 . . 120.3 ?
C5 C6 C7 . . 118.9(5) ?
C5 C6 H6 . . 120.5 ?
C7 C6 H6 . . 120.5 ?
N4 C7 C6 . . 123.3(5) ?
N4 C7 H7 . . 118.3 ?
C6 C7 H7 . . 118.3 ?
N5 C8 C9 . . 122.6(4) ?
N5 C8 C1 . . 113.9(4) ?
C9 C8 C1 . . 123.5(4) ?
C8 C9 C10 . . 118.7(5) ?
C8 C9 H9 . . 120.6 ?
C10 C9 H9 . . 120.6 ?
C11 C10 C9 . . 119.1(5) ?
C11 C10 H10 . . 120.4 ?
C9 C10 H10 . . 120.4 ?
C10 C11 C12 . . 118.4(5) ?
C10 C11 H11 . . 120.8 ?
C12 C11 H11 . . 120.8 ?
N5 C12 C11 . . 124.1(5) ?
N5 C12 H12 . . 117.9 ?
C11 C12 H12 . . 117.9 ?
N7 C13 N8 . . 113.0(4) ?
N7 C13 C20 . . 121.5(4) ?
N8 C13 C20 . . 125.5(4) ?
N6 C14 N8 . . 113.5(4) ?
N6 C14 C15 . . 125.4(4) ?
N8 C14 C15 . . 121.0(4) ?
N9 C15 C16 . . 122.2(5) ?
N9 C15 C14 . . 115.0(4) ?
C16 C15 C14 . . 122.8(5) ?
C17 C16 C15 . . 117.9(6) ?
C17 C16 H16 . . 121.1 ?
C15 C16 H16 . . 121.1 ?
C18 C17 C16 . . 120.5(5) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C17 C18 C19 . . 118.2(6) ?
C17 C18 H18 . . 120.9 ?
C19 C18 H18 . . 120.9 ?
N9 C19 C18 . . 122.9(6) ?
N9 C19 H19 . . 118.6 ?
C18 C19 H19 . . 118.6 ?
N10 C20 C21 . . 122.1(5) ?
N10 C20 C13 . . 115.0(5) ?
C21 C20 C13 . . 122.8(5) ?
C20 C21 C22 . . 118.5(6) ?
C20 C21 H21 . . 120.8 ?
C22 C21 H21 . . 120.8 ?
C23 C22 C21 . . 119.2(7) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C22 C23 C24 . . 118.8(6) ?
C22 C23 H23 . . 120.6 ?
C24 C23 H23 . . 120.6 ?
N10 C24 C23 . . 123.8(6) ?
N10 C24 H24 . . 118.1 ?
C23 C24 H24 . . 118.1 ?
N12 C25 N13 . . 114.2(4) ?
N12 C25 C32 . . 126.5(4) ?
N13 C25 C32 . . 119.3(4) ?
N13 C26 N11 . . 113.1(4) ?
N13 C26 C27 . . 127.3(4) ?
N11 C26 C27 . . 119.7(4) ?
N14 C27 C28 . . 123.4(4) ?
N14 C27 C26 . . 113.9(4) ?
C28 C27 C26 . . 122.7(5) ?
C27 C28 C29 . . 118.0(5) ?
C27 C28 H28 . . 121.0 ?
C29 C28 H28 . . 121.0 ?
C30 C29 C28 . . 119.4(5) ?
C30 C29 H29 . . 120.3 ?
C28 C29 H29 . . 120.3 ?
C29 C30 C31 . . 119.8(5) ?
C29 C30 H30 . . 120.1 ?
C31 C30 H30 . . 120.1 ?
N14 C31 C30 . . 122.3(5) ?
N14 C31 H31 . . 118.9 ?
C30 C31 H31 . . 118.9 ?
N15 C32 C33 . . 122.0(5) ?
N15 C32 C25 . . 114.1(4) ?
C33 C32 C25 . . 123.9(4) ?
C32 C33 C34 . . 118.4(5) ?
C32 C33 H33 . . 120.8 ?
C34 C33 H33 . . 120.8 ?
C35 C34 C33 . . 119.9(5) ?
C35 C34 H34 . . 120.1 ?
C33 C34 H34 . . 120.1 ?
C34 C35 C36 . . 118.5(5) ?
C34 C35 H35 . . 120.8 ?
C36 C35 H35 . . 120.8 ?
N15 C36 C35 . . 123.3(5) ?
N15 C36 H36 . . 118.3 ?
C35 C36 H36 . . 118.3 ?
C2 N1 N2 . . 105.9(3) ?
C2 N1 Cu1 . . 115.8(3) ?
N2 N1 Cu1 . . 138.1(3) ?
C1 N2 N1 . . 105.1(3) ?
C1 N2 Cu2 . . 115.3(3) ?
N1 N2 Cu2 . . 138.7(3) ?
C2 N3 C1 . . 100.9(4) ?
C7 N4 C3 . . 117.1(4) ?
C7 N4 Cu1 . . 128.5(3) ?
C3 N4 Cu1 . . 114.3(3) ?
C12 N5 C8 . . 117.0(4) ?
C12 N5 Cu2 . . 132.1(4) ?
C8 N5 Cu2 . . 110.8(3) ?
C14 N6 N7 . . 105.9(4) ?
C13 N7 N6 . . 106.2(4) ?
C14 N8 C13 . . 101.3(4) ?
C14 N8 Cu1 . . 112.3(3) ?
C13 N8 Cu1 . . 144.9(3) ?
C19 N9 C15 . . 118.3(4) ?
C19 N9 Cu1 . . 127.7(4) ?
C15 N9 Cu1 . . 113.9(3) ?
C24 N10 C20 . . 117.6(5) ?
C26 N11 N12 . . 106.9(4) ?
C26 N11 Cu1 . . 115.4(3) ?
N12 N11 Cu1 . . 137.5(3) ?
C25 N12 N11 . . 104.2(3) ?
C26 N13 C25 . . 101.6(4) ?
C26 N13 Cu2 . 3_666 147.2(3) ?
C25 N13 Cu2 . 3_666 110.7(3) ?
C27 N14 C31 . . 117.1(4) ?
C27 N14 Cu1 . . 115.0(3) ?
C31 N14 Cu1 . . 127.8(4) ?
C36 N15 C32 . . 117.9(4) ?
C36 N15 Cu2 . 3_666 128.2(3) ?
C32 N15 Cu2 . 3_666 113.9(3) ?
H1A O1 H1B . . 108.9 ?
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 N1 . 2.103(4) yes
Cu1 N11 . 2.119(4) yes
Cu1 N8 . 2.149(4) yes
Cu1 N4 . 2.209(4) yes
Cu1 N9 . 2.215(4) yes
Cu1 N14 . 2.225(4) yes
Cu2 N2 . 1.957(4) yes
Cu2 N13 3_666 2.040(4) yes
Cu2 N15 3_666 2.051(4) yes
Cu2 N5 . 2.179(4) yes
C1 N2 . 1.339(6) ?
C1 N3 . 1.347(6) ?
C1 C8 . 1.463(6) ?
C2 N1 . 1.328(6) ?
C2 N3 . 1.342(6) ?
C2 C3 . 1.467(6) ?
C3 N4 . 1.349(6) ?
C3 C4 . 1.391(7) ?
C4 C5 . 1.381(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.366(8) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.381(7) ?
C6 H6 . 0.9300 ?
C7 N4 . 1.341(6) ?
C7 H7 . 0.9300 ?
C8 N5 . 1.345(6) ?
C8 C9 . 1.382(7) ?
C9 C10 . 1.382(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.369(8) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.370(8) ?
C11 H11 . 0.9300 ?
C12 N5 . 1.333(7) ?
C12 H12 . 0.9300 ?
C13 N7 . 1.328(6) ?
C13 N8 . 1.361(6) ?
C13 C20 . 1.475(7) ?
C14 N6 . 1.323(6) ?
C14 N8 . 1.360(6) ?
C14 C15 . 1.460(7) ?
C15 N9 . 1.344(6) ?
C15 C16 . 1.397(7) ?
C16 C17 . 1.371(9) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.370(9) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.381(8) ?
C18 H18 . 0.9300 ?
C19 N9 . 1.334(7) ?
C19 H19 . 0.9300 ?
C20 N10 . 1.352(7) ?
C20 C21 . 1.375(8) ?
C21 C22 . 1.398(9) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.356(11) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.369(10) ?
C23 H23 . 0.9300 ?
C24 N10 . 1.326(8) ?
C24 H24 . 0.9300 ?
C25 N12 . 1.334(6) ?
C25 N13 . 1.366(6) ?
C25 C32 . 1.456(7) ?
C26 N13 . 1.332(6) ?
C26 N11 . 1.346(6) ?
C26 C27 . 1.463(6) ?
C27 N14 . 1.347(6) ?
C27 C28 . 1.385(7) ?
C28 C29 . 1.387(8) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.352(9) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.387(8) ?
C30 H30 . 0.9300 ?
C31 N14 . 1.347(6) ?
C31 H31 . 0.9300 ?
C32 N15 . 1.351(6) ?
C32 C33 . 1.380(7) ?
C33 C34 . 1.383(8) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.361(8) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.375(8) ?
C35 H35 . 0.9300 ?
C36 N15 . 1.329(7) ?
C36 H36 . 0.9300 ?
N1 N2 . 1.361(5) ?
N6 N7 . 1.370(6) ?
N11 N12 . 1.372(5) ?
N13 Cu2 3_666 2.040(4) ?
N15 Cu2 3_666 2.051(4) ?
O1 H1A . 0.8497 ?
O1 H1B . 0.8500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A N3 . 0.85 2.14 2.945(7) 159.0
O1 H1B N10 1_655 0.85 2.28 3.089(8) 159.3
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 N4 . . . . 3.4(6) ?
N3 C2 C3 N4 . . . . -176.8(5) ?
N1 C2 C3 C4 . . . . -175.9(5) ?
N3 C2 C3 C4 . . . . 3.9(8) ?
N4 C3 C4 C5 . . . . -0.4(8) ?
C2 C3 C4 C5 . . . . 178.8(5) ?
C3 C4 C5 C6 . . . . -0.3(8) ?
C4 C5 C6 C7 . . . . 0.3(8) ?
C5 C6 C7 N4 . . . . 0.4(8) ?
N2 C1 C8 N5 . . . . 8.5(6) ?
N3 C1 C8 N5 . . . . -172.1(5) ?
N2 C1 C8 C9 . . . . -169.8(5) ?
N3 C1 C8 C9 . . . . 9.6(8) ?
N5 C8 C9 C10 . . . . 2.2(8) ?
C1 C8 C9 C10 . . . . -179.7(5) ?
C8 C9 C10 C11 . . . . -0.4(9) ?
C9 C10 C11 C12 . . . . -1.6(10) ?
C10 C11 C12 N5 . . . . 2.0(11) ?
N6 C14 C15 N9 . . . . -175.3(5) ?
N8 C14 C15 N9 . . . . 1.4(6) ?
N6 C14 C15 C16 . . . . 4.7(8) ?
N8 C14 C15 C16 . . . . -178.5(4) ?
N9 C15 C16 C17 . . . . 0.4(7) ?
C14 C15 C16 C17 . . . . -179.7(5) ?
C15 C16 C17 C18 . . . . -1.2(8) ?
C16 C17 C18 C19 . . . . 0.8(9) ?
C17 C18 C19 N9 . . . . 0.6(9) ?
N7 C13 C20 N10 . . . . 45.9(7) ?
N8 C13 C20 N10 . . . . -135.8(5) ?
N7 C13 C20 C21 . . . . -132.1(6) ?
N8 C13 C20 C21 . . . . 46.2(7) ?
N10 C20 C21 C22 . . . . 0.2(8) ?
C13 C20 C21 C22 . . . . 178.0(5) ?
C20 C21 C22 C23 . . . . -1.6(9) ?
C21 C22 C23 C24 . . . . 1.1(10) ?
C22 C23 C24 N10 . . . . 0.9(10) ?
N13 C26 C27 N14 . . . . 177.7(4) ?
N11 C26 C27 N14 . . . . -0.3(6) ?
N13 C26 C27 C28 . . . . -0.5(8) ?
N11 C26 C27 C28 . . . . -178.5(4) ?
N14 C27 C28 C29 . . . . 0.2(8) ?
C26 C27 C28 C29 . . . . 178.2(5) ?
C27 C28 C29 C30 . . . . 0.4(9) ?
C28 C29 C30 C31 . . . . -0.9(9) ?
C29 C30 C31 N14 . . . . 0.7(9) ?
N12 C25 C32 N15 . . . . -175.2(4) ?
N13 C25 C32 N15 . . . . 4.6(6) ?
N12 C25 C32 C33 . . . . 4.1(8) ?
N13 C25 C32 C33 . . . . -176.1(5) ?
N15 C32 C33 C34 . . . . -0.4(8) ?
C25 C32 C33 C34 . . . . -179.5(5) ?
C32 C33 C34 C35 . . . . 0.1(9) ?
C33 C34 C35 C36 . . . . 0.1(9) ?
C34 C35 C36 N15 . . . . -0.1(9) ?
N3 C2 N1 N2 . . . . -0.8(5) ?
C3 C2 N1 N2 . . . . 179.1(4) ?
N3 C2 N1 Cu1 . . . . 175.2(3) ?
C3 C2 N1 Cu1 . . . . -5.0(6) ?
N11 Cu1 N1 C2 . . . . 97.1(3) ?
N8 Cu1 N1 C2 . . . . -94.0(3) ?
N4 Cu1 N1 C2 . . . . 3.5(3) ?
N9 Cu1 N1 C2 . . . . -18.7(10) ?
N14 Cu1 N1 C2 . . . . 173.3(3) ?
N11 Cu1 N1 N2 . . . . -88.7(4) ?
N8 Cu1 N1 N2 . . . . 80.2(4) ?
N4 Cu1 N1 N2 . . . . 177.7(5) ?
N9 Cu1 N1 N2 . . . . 155.6(7) ?
N14 Cu1 N1 N2 . . . . -12.5(4) ?
N3 C1 N2 N1 . . . . -0.2(5) ?
C8 C1 N2 N1 . . . . 179.2(4) ?
N3 C1 N2 Cu2 . . . . 170.9(3) ?
C8 C1 N2 Cu2 . . . . -9.6(6) ?
C2 N1 N2 C1 . . . . 0.6(5) ?
Cu1 N1 N2 C1 . . . . -174.0(4) ?
C2 N1 N2 Cu2 . . . . -167.3(4) ?
Cu1 N1 N2 Cu2 . . . . 18.1(7) ?
N13 Cu2 N2 C1 3_666 . . . -106.4(3) ?
N15 Cu2 N2 C1 3_666 . . . 115.6(4) ?
N5 Cu2 N2 C1 . . . . 5.7(3) ?
N13 Cu2 N2 N1 3_666 . . . 60.7(5) ?
N15 Cu2 N2 N1 3_666 . . . -77.3(5) ?
N5 Cu2 N2 N1 . . . . 172.7(5) ?
N1 C2 N3 C1 . . . . 0.6(5) ?
C3 C2 N3 C1 . . . . -179.2(5) ?
N2 C1 N3 C2 . . . . -0.2(5) ?
C8 C1 N3 C2 . . . . -179.6(5) ?
C6 C7 N4 C3 . . . . -1.1(7) ?
C6 C7 N4 Cu1 . . . . -178.8(4) ?
C4 C3 N4 C7 . . . . 1.1(7) ?
C2 C3 N4 C7 . . . . -178.1(4) ?
C4 C3 N4 Cu1 . . . . 179.1(4) ?
C2 C3 N4 Cu1 . . . . -0.2(5) ?
N1 Cu1 N4 C7 . . . . 176.0(4) ?
N11 Cu1 N4 C7 . . . . 84.3(4) ?
N8 Cu1 N4 C7 . . . . -85.8(4) ?
N9 Cu1 N4 C7 . . . . -8.0(4) ?
N14 Cu1 N4 C7 . . . . 120.1(7) ?
N1 Cu1 N4 C3 . . . . -1.7(3) ?
N11 Cu1 N4 C3 . . . . -93.4(3) ?
N8 Cu1 N4 C3 . . . . 96.5(3) ?
N9 Cu1 N4 C3 . . . . 174.3(3) ?
N14 Cu1 N4 C3 . . . . -57.6(8) ?
C11 C12 N5 C8 . . . . -0.3(9) ?
C11 C12 N5 Cu2 . . . . -176.4(5) ?
C9 C8 N5 C12 . . . . -1.9(8) ?
C1 C8 N5 C12 . . . . 179.9(5) ?
C9 C8 N5 Cu2 . . . . 175.0(4) ?
C1 C8 N5 Cu2 . . . . -3.2(5) ?
N2 Cu2 N5 C12 . . . . 175.2(6) ?
N13 Cu2 N5 C12 3_666 . . . -54.8(6) ?
N15 Cu2 N5 C12 3_666 . . . 34.7(6) ?
N2 Cu2 N5 C8 . . . . -1.1(3) ?
N13 Cu2 N5 C8 3_666 . . . 128.9(3) ?
N15 Cu2 N5 C8 3_666 . . . -141.6(3) ?
N8 C14 N6 N7 . . . . -1.3(6) ?
C15 C14 N6 N7 . . . . 175.7(4) ?
N8 C13 N7 N6 . . . . 0.6(6) ?
C20 C13 N7 N6 . . . . 179.1(4) ?
C14 N6 N7 C13 . . . . 0.4(6) ?
N6 C14 N8 C13 . . . . 1.5(5) ?
C15 C14 N8 C13 . . . . -175.6(4) ?
N6 C14 N8 Cu1 . . . . 170.9(3) ?
C15 C14 N8 Cu1 . . . . -6.2(5) ?
N7 C13 N8 C14 . . . . -1.3(5) ?
C20 C13 N8 C14 . . . . -179.7(5) ?
N7 C13 N8 Cu1 . . . . -164.0(4) ?
C20 C13 N8 Cu1 . . . . 17.5(9) ?
N1 Cu1 N8 C14 . . . . 175.5(3) ?
N11 Cu1 N8 C14 . . . . -46.3(7) ?
N4 Cu1 N8 C14 . . . . 97.7(3) ?
N9 Cu1 N8 C14 . . . . 6.0(3) ?
N14 Cu1 N8 C14 . . . . -87.6(3) ?
N1 Cu1 N8 C13 . . . . -22.8(6) ?
N11 Cu1 N8 C13 . . . . 115.4(6) ?
N4 Cu1 N8 C13 . . . . -100.5(5) ?
N9 Cu1 N8 C13 . . . . 167.7(6) ?
N14 Cu1 N8 C13 . . . . 74.1(6) ?
C18 C19 N9 C15 . . . . -1.4(8) ?
C18 C19 N9 Cu1 . . . . 175.0(4) ?
C16 C15 N9 C19 . . . . 0.9(7) ?
C14 C15 N9 C19 . . . . -179.1(4) ?
C16 C15 N9 Cu1 . . . . -176.0(4) ?
C14 C15 N9 Cu1 . . . . 4.0(5) ?
N1 Cu1 N9 C19 . . . . 100.5(9) ?
N11 Cu1 N9 C19 . . . . -15.3(4) ?
N8 Cu1 N9 C19 . . . . 177.9(4) ?
N4 Cu1 N9 C19 . . . . 78.9(4) ?
N14 Cu1 N9 C19 . . . . -91.4(4) ?
N1 Cu1 N9 C15 . . . . -83.0(9) ?
N11 Cu1 N9 C15 . . . . 161.2(3) ?
N8 Cu1 N9 C15 . . . . -5.5(3) ?
N4 Cu1 N9 C15 . . . . -104.5(3) ?
N14 Cu1 N9 C15 . . . . 85.1(3) ?
C23 C24 N10 C20 . . . . -2.3(9) ?
C21 C20 N10 C24 . . . . 1.7(8) ?
C13 C20 N10 C24 . . . . -176.3(5) ?
N13 C26 N11 N12 . . . . -0.3(5) ?
C27 C26 N11 N12 . . . . 178.0(4) ?
N13 C26 N11 Cu1 . . . . -176.1(3) ?
C27 C26 N11 Cu1 . . . . 2.2(5) ?
N1 Cu1 N11 C26 . . . . 93.9(3) ?
N8 Cu1 N11 C26 . . . . -45.0(7) ?
N4 Cu1 N11 C26 . . . . 170.5(3) ?
N9 Cu1 N11 C26 . . . . -95.6(3) ?
N14 Cu1 N11 C26 . . . . -2.2(3) ?
N1 Cu1 N11 N12 . . . . -80.2(4) ?
N8 Cu1 N11 N12 . . . . 140.9(5) ?
N4 Cu1 N11 N12 . . . . -3.6(4) ?
N9 Cu1 N11 N12 . . . . 90.3(4) ?
N14 Cu1 N11 N12 . . . . -176.3(5) ?
N13 C25 N12 N11 . . . . 0.4(5) ?
C32 C25 N12 N11 . . . . -179.8(4) ?
C26 N11 N12 C25 . . . . -0.1(5) ?
Cu1 N11 N12 C25 . . . . 174.4(4) ?
N11 C26 N13 C25 . . . . 0.5(5) ?
C27 C26 N13 C25 . . . . -177.6(4) ?
N11 C26 N13 Cu2 . . . 3_666 -169.8(4) ?
C27 C26 N13 Cu2 . . . 3_666 12.0(9) ?
N12 C25 N13 C26 . . . . -0.6(5) ?
C32 C25 N13 C26 . . . . 179.6(4) ?
N12 C25 N13 Cu2 . . . 3_666 173.8(3) ?
C32 C25 N13 Cu2 . . . 3_666 -6.0(5) ?
C28 C27 N14 C31 . . . . -0.3(7) ?
C26 C27 N14 C31 . . . . -178.5(4) ?
C28 C27 N14 Cu1 . . . . 176.6(4) ?
C26 C27 N14 Cu1 . . . . -1.6(5) ?
C30 C31 N14 C27 . . . . -0.1(7) ?
C30 C31 N14 Cu1 . . . . -176.6(4) ?
N1 Cu1 N14 C27 . . . . -89.0(3) ?
N11 Cu1 N14 C27 . . . . 2.0(3) ?
N8 Cu1 N14 C27 . . . . 170.7(3) ?
N4 Cu1 N14 C27 . . . . -34.8(8) ?
N9 Cu1 N14 C27 . . . . 93.2(3) ?
N1 Cu1 N14 C31 . . . . 87.6(4) ?
N11 Cu1 N14 C31 . . . . 178.6(4) ?
N8 Cu1 N14 C31 . . . . -12.8(4) ?
N4 Cu1 N14 C31 . . . . 141.7(6) ?
N9 Cu1 N14 C31 . . . . -90.2(4) ?
C35 C36 N15 C32 . . . . -0.2(8) ?
C35 C36 N15 Cu2 . . . 3_666 -179.8(4) ?
C33 C32 N15 C36 . . . . 0.4(7) ?
C25 C32 N15 C36 . . . . 179.7(4) ?
C33 C32 N15 Cu2 . . . 3_666 -179.9(4) ?
C25 C32 N15 Cu2 . . . 3_666 -0.7(5) ?
