#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308120.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_4308120
loop_
_publ_author_name
'Anna Company'
'Laura Gómez'
'Rubén Mas-Ballesté'
'Ivan V. Korendovych'
'Xavi Ribas'
'Albert Poater'
'Teodor Parella'
'Xavier Fontrodona'
'Jordi Benet-Buchholz'
'Miquel Solà'
'Que, Jr., Lawrence'
'Elena V. Rybak-Akimova'
'Miquel Costas'
_publ_section_title
;
Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4997
_journal_page_last               5012
_journal_paper_doi               10.1021/ic0701108
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C28 H50 Cl2 Cu2 N8 O8'
_chemical_formula_weight         824.74
_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                106.4670(10)
_cell_angle_beta                 98.7860(10)
_cell_angle_gamma                94.5510(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5895(3)
_cell_length_b                   13.2032(5)
_cell_length_c                   15.7764(6)
_cell_measurement_temperature    153(2)
_cell_volume                     1877.16(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29209
_diffrn_reflns_theta_full        31.43
_diffrn_reflns_theta_max         31.43
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange/yell
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         11550
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                8513
_reflns_number_total             11550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701108-file001.cif
_cod_data_source_block           dl1p291g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308120
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 0.39475(2) 0.177312(18) 0.025405(15) 0.02449(6) Uani 1 1 d . . .
N1 N 0.28231(19) 0.30969(14) 0.02029(12) 0.0310(4) Uani 1 1 d . . .
C1 C 0.3380(3) 0.40158(18) 0.09824(18) 0.0462(6) Uani 1 1 d . . .
H1A H 0.2801 0.4593 0.0972 0.069 Uiso 1 1 calc R . .
H1B H 0.4367 0.4255 0.0966 0.069 Uiso 1 1 calc R . .
H1C H 0.3346 0.3818 0.1533 0.069 Uiso 1 1 calc R . .
Cu2 Cu 0.80179(2) 0.577319(17) 0.398159(14) 0.02353(6) Uani 1 1 d . . .
N2 N 0.29027(16) 0.12250(13) 0.10551(11) 0.0225(3) Uani 1 1 d . . .
H2 H 0.321(2) 0.1588(18) 0.1530(16) 0.022(6) Uiso 1 1 d . . .
C2 C 0.3004(3) 0.3375(2) -0.06166(18) 0.0516(7) Uani 1 1 d . . .
H2A H 0.2438 0.3948 -0.0671 0.077 Uiso 1 1 calc R . .
H2B H 0.2683 0.2748 -0.1143 0.077 Uiso 1 1 calc R . .
H2C H 0.4010 0.3615 -0.0582 0.077 Uiso 1 1 calc R . .
N3 N 0.54014(16) 0.17811(11) -0.04550(10) 0.0209(3) Uani 1 1 d . . .
C3 C 0.1294(2) 0.2786(2) 0.01441(16) 0.0388(5) Uani 1 1 d . . .
H3A H 0.0926 0.2240 -0.0442 0.047 Uiso 1 1 calc R . .
H3B H 0.0792 0.3415 0.0156 0.047 Uiso 1 1 calc R . .
N4 N 0.75233(16) 0.42793(12) 0.38233(10) 0.0228(3) Uani 1 1 d . . .
C4 C 0.0937(2) 0.23476(19) 0.08864(17) 0.0392(5) Uani 1 1 d . . .
H4A H 0.1418 0.2852 0.1471 0.047 Uiso 1 1 calc R . .
H4B H -0.0101 0.2321 0.0872 0.047 Uiso 1 1 calc R . .
N5 N 0.95493(17) 0.70148(12) 0.44010(11) 0.0236(3) Uani 1 1 d . . .
H5 H 0.988(2) 0.7040(17) 0.3939(16) 0.024(5) Uiso 1 1 d . . .
C5 C 0.1348(2) 0.12525(17) 0.08414(16) 0.0351(5) Uani 1 1 d . . .
H5A H 0.0884 0.0980 0.1267 0.042 Uiso 1 1 calc R . .
H5B H 0.0975 0.0766 0.0229 0.042 Uiso 1 1 calc R . .
C6 C 0.3148(2) 0.01460(14) 0.10833(14) 0.0268(4) Uani 1 1 d . . .
H6A H 0.2799 -0.0367 0.0479 0.032 Uiso 1 1 calc R . .
H6B H 0.2597 -0.0054 0.1506 0.032 Uiso 1 1 calc R . .
N6 N 0.62753(17) 0.64379(13) 0.34478(11) 0.0271(3) Uani 1 1 d . . .
C7 C 0.47098(19) 0.00717(14) 0.13757(12) 0.0244(3) Uani 1 1 d . . .
H7A H 0.5056 0.0572 0.1986 0.029 Uiso 1 1 calc R . .
H7B H 0.5266 0.0284 0.0960 0.029 Uiso 1 1 calc R . .
C8 C 0.5054(2) 0.10548(15) -0.13816(12) 0.0254(4) Uani 1 1 d . . .
H8A H 0.5666 0.1294 -0.1758 0.030 Uiso 1 1 calc R . .
H8B H 0.4050 0.1064 -0.1642 0.030 Uiso 1 1 calc R . .
C10 C 0.65518(19) 0.24258(14) -0.02701(12) 0.0232(3) Uani 1 1 d . . .
H10A H 0.7021 0.2444 -0.0755 0.028 Uiso 1 1 calc R . .
C11 C 0.72111(18) 0.31374(14) 0.06201(12) 0.0220(3) Uani 1 1 d . . .
C12 C 0.69232(19) 0.29971(14) 0.14250(12) 0.0227(3) Uani 1 1 d . . .
H12A H 0.6215 0.2445 0.1412 0.027 Uiso 1 1 calc R . .
C13 C 0.76714(19) 0.36635(14) 0.22430(12) 0.0233(3) Uani 1 1 d . . .
C14 C 0.8754(2) 0.44504(15) 0.22591(13) 0.0274(4) Uani 1 1 d . . .
H14A H 0.9299 0.4886 0.2817 0.033 Uiso 1 1 calc R . .
C15 C 0.9029(2) 0.45928(15) 0.14610(14) 0.0281(4) Uani 1 1 d . . .
H15A H 0.9749 0.5137 0.1472 0.034 Uiso 1 1 calc R . .
C16 C 0.82635(19) 0.39487(14) 0.06538(13) 0.0249(4) Uani 1 1 d . . .
H16A H 0.8453 0.4057 0.0110 0.030 Uiso 1 1 calc R . .
C17 C 0.73083(19) 0.35217(15) 0.30809(12) 0.0248(3) Uani 1 1 d . . .
H17A H 0.6897 0.2839 0.3070 0.030 Uiso 1 1 calc R . .
C18 C 0.71336(19) 0.40111(16) 0.46136(12) 0.0258(4) Uani 1 1 d . . .
H18A H 0.6544 0.3307 0.4412 0.031 Uiso 1 1 calc R . .
H18B H 0.6561 0.4546 0.4917 0.031 Uiso 1 1 calc R . .
C19 C 1.0749(2) 0.69419(15) 0.50847(13) 0.0269(4) Uani 1 1 d . . .
H19A H 1.0380 0.6859 0.5617 0.032 Uiso 1 1 calc R . .
H19B H 1.1416 0.7611 0.5279 0.032 Uiso 1 1 calc R . .
C20 C 1.15421(19) 0.60137(15) 0.47246(12) 0.0249(3) Uani 1 1 d . . .
H20A H 1.1825 0.6059 0.4157 0.030 Uiso 1 1 calc R . .
H20B H 1.0898 0.5341 0.4586 0.030 Uiso 1 1 calc R . .
C21 C 0.8985(2) 0.80446(15) 0.47102(14) 0.0310(4) Uani 1 1 d . . .
H21A H 0.9776 0.8631 0.4858 0.037 Uiso 1 1 calc R . .
H21B H 0.8615 0.8077 0.5269 0.037 Uiso 1 1 calc R . .
C22 C 0.7810(2) 0.82203(16) 0.40252(15) 0.0338(4) Uani 1 1 d . . .
H22A H 0.8112 0.8038 0.3433 0.041 Uiso 1 1 calc R . .
H22B H 0.7699 0.8987 0.4197 0.041 Uiso 1 1 calc R . .
C23 C 0.6362(2) 0.75830(17) 0.39216(14) 0.0326(4) Uani 1 1 d . . .
H23A H 0.6134 0.7666 0.4527 0.039 Uiso 1 1 calc R . .
H23B H 0.5631 0.7888 0.3590 0.039 Uiso 1 1 calc R . .
C26 C 0.4918(2) 0.5890(2) 0.35324(16) 0.0382(5) Uani 1 1 d . . .
H26A H 0.4121 0.6208 0.3289 0.057 Uiso 1 1 calc R . .
H26B H 0.4908 0.5967 0.4168 0.057 Uiso 1 1 calc R . .
H26C H 0.4827 0.5133 0.3197 0.057 Uiso 1 1 calc R . .
C27 C 0.6269(2) 0.6280(2) 0.24870(14) 0.0372(5) Uani 1 1 d . . .
H27A H 0.5483 0.6605 0.2240 0.056 Uiso 1 1 calc R . .
H27B H 0.6147 0.5516 0.2168 0.056 Uiso 1 1 calc R . .
H27C H 0.7173 0.6614 0.2412 0.056 Uiso 1 1 calc R . .
Cl1S Cl 0.13438(5) 0.74758(4) 0.23765(3) 0.03330(11) Uani 1 1 d . . .
O1S O -0.0105(2) 0.72237(18) 0.24198(17) 0.0722(6) Uani 1 1 d . . .
O2S O 0.1512(2) 0.83964(15) 0.20824(13) 0.0566(5) Uani 1 1 d . . .
O3S O 0.1783(3) 0.65983(16) 0.17601(16) 0.0687(6) Uani 1 1 d . . .
O4S O 0.2137(3) 0.7682(2) 0.32621(16) 0.0892(8) Uani 1 1 d . . .
Cl1T Cl 0.28184(6) 0.30522(4) 0.34066(3) 0.03519(11) Uani 1 1 d D . .
O1T O 0.3331(2) 0.33714(17) 0.43511(11) 0.0618(5) Uani 1 1 d . A .
O2T O 0.1802(7) 0.2151(7) 0.3114(5) 0.064(2) Uani 0.68(2) 1 d P A 1
O3T O 0.3979(11) 0.2884(9) 0.2949(8) 0.056(2) Uani 0.68(2) 1 d P A 1
O4T O 0.2205(7) 0.3944(3) 0.3187(3) 0.0526(16) Uani 0.68(2) 1 d P A 1
O2T' O 0.240(4) 0.1878(12) 0.3187(17) 0.109(8) Uani 0.32(2) 1 d PD A 2
O3T' O 0.385(2) 0.3070(18) 0.2860(16) 0.055(5) Uani 0.32(2) 1 d PD A 2
O4T' O 0.158(3) 0.344(3) 0.3242(7) 0.126(13) Uani 0.32(2) 1 d PD A 2
N1L N 0.3652(3) -0.0683(3) -0.3874(2) 0.0783(8) Uani 1 1 d . . .
C1L C 0.4808(3) -0.0492(2) -0.38717(18) 0.0488(6) Uani 1 1 d . . .
C2L C 0.6306(3) -0.0240(3) -0.3861(2) 0.0710(9) Uani 1 1 d . . .
H2L1 H 0.6756 -0.0895 -0.3966 0.107 Uiso 1 1 calc R . .
H2L2 H 0.6755 0.0257 -0.3275 0.107 Uiso 1 1 calc R . .
H2L3 H 0.6423 0.0089 -0.4334 0.107 Uiso 1 1 calc R . .
C1X C 0.1359(3) -0.0125(3) -0.1950(3) 0.0736(10) Uani 1 1 d . . .
N1X N 0.1910(3) 0.0018(5) -0.1243(3) 0.150(2) Uani 1 1 d . . .
C2X C 0.0647(3) -0.0264(3) -0.2853(2) 0.0649(8) Uani 1 1 d . . .
H2X1 H -0.0108 -0.0869 -0.3034 0.097 Uiso 1 1 calc R . .
H2X2 H 0.1333 -0.0401 -0.3260 0.097 Uiso 1 1 calc R . .
H2X3 H 0.0231 0.0383 -0.2881 0.097 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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N2 154.04(6) . . ?
N3 Cu1 N1 107.01(6) . . ?
N2 Cu1 N1 98.92(6) . . ?
C1 N1 C2 108.9(2) . . ?
C1 N1 C3 111.29(18) . . ?
C2 N1 C3 107.87(19) . . ?
C1 N1 Cu1 110.74(14) . . ?
C2 N1 Cu1 108.63(13) . . ?
C3 N1 Cu1 109.31(13) . . ?
N4 Cu2 N5 146.62(6) . . ?
N4 Cu2 N6 111.40(6) . . ?
N5 Cu2 N6 101.90(6) . . ?
C6 N2 C5 108.72(15) . . ?
C6 N2 Cu1 114.99(11) . . ?
C5 N2 Cu1 112.28(13) . . ?
C10 N3 C8 115.43(15) . . ?
C10 N3 Cu1 128.29(13) . . ?
C8 N3 Cu1 115.62(12) . . ?
N1 C3 C4 114.65(18) . . ?
C17 N4 C18 116.82(16) . . ?
C17 N4 Cu2 126.64(13) . . ?
C18 N4 Cu2 115.78(12) . . ?
C5 C4 C3 115.59(19) . . ?
C19 N5 C21 110.09(15) . . ?
C19 N5 Cu2 115.34(11) . . ?
C21 N5 Cu2 112.48(12) . . ?
N2 C5 C4 114.24(17) . . ?
N2 C6 C7 112.19(15) . . ?
C27 N6 C23 109.79(16) . . ?
C27 N6 C26 107.92(17) . . ?
C23 N6 C26 108.67(16) . . ?
C27 N6 Cu2 109.03(12) . . ?
C23 N6 Cu2 111.19(12) . . ?
C26 N6 Cu2 110.19(12) . . ?
C6 C7 C8 111.40(15) . 2_655 ?
N3 C8 C7 109.57(14) . 2_655 ?
N3 C10 C11 125.99(16) . . ?
C16 C11 C12 119.05(17) . . ?
C16 C11 C10 117.01(16) . . ?
C12 C11 C10 123.75(16) . . ?
C13 C12 C11 120.11(17) . . ?
C12 C13 C14 119.78(17) . . ?
C12 C13 C17 118.89(16) . . ?
C14 C13 C17 121.34(17) . . ?
C15 C14 C13 119.93(18) . . ?
C16 C15 C14 120.07(17) . . ?
C15 C16 C11 121.01(17) . . ?
N4 C17 C13 122.94(17) . . ?
N4 C18 C20 110.97(14) . 2_766 ?
N5 C19 C20 111.79(15) . . ?
C19 C20 C18 112.55(15) . 2_766 ?
N5 C21 C22 113.80(17) . . ?
C21 C22 C23 115.36(17) . . ?
N6 C23 C22 114.41(16) . . ?
O1S Cl1S O3S 109.14(13) . . ?
O1S Cl1S O2S 109.96(14) . . ?
O3S Cl1S O2S 109.52(12) . . ?
O1S Cl1S O4S 106.85(17) . . ?
O3S Cl1S O4S 111.22(17) . . ?
O2S Cl1S O4S 110.11(14) . . ?
O4T' Cl1T O2T 76.2(18) . . ?
O4T' Cl1T O3T' 120.6(13) . . ?
O2T Cl1T O3T' 115.5(10) . . ?
O4T' Cl1T O3T 133.4(10) . . ?
O2T Cl1T O3T 110.8(6) . . ?
O3T' Cl1T O3T 13.7(12) . . ?
O4T' Cl1T O1T 109.2(5) . . ?
O2T Cl1T O1T 113.0(3) . . ?
O3T' Cl1T O1T 116.2(10) . . ?
O3T Cl1T O1T 109.4(5) . . ?
O4T' Cl1T O4T 36.7(18) . . ?
O2T Cl1T O4T 109.8(3) . . ?
O3T' Cl1T O4T 92.3(9) . . ?
O3T Cl1T O4T 105.9(4) . . ?
O1T Cl1T O4T 107.7(2) . . ?
O4T' Cl1T O2T' 104.5(11) . . ?
O2T Cl1T O2T' 28.3(12) . . ?
O3T' Cl1T O2T' 100.6(11) . . ?
O3T Cl1T O2T' 91.3(9) . . ?
O1T Cl1T O2T' 103.0(12) . . ?
O4T Cl1T O2T' 136.9(14) . . ?
N1L C1L C2L 179.5(4) . . ?
N1X C1X C2X 177.7(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.9174(15) . ?
Cu1 N2 1.9787(15) . ?
Cu1 N1 2.1392(16) . ?
N1 C1 1.456(3) . ?
N1 C2 1.471(3) . ?
N1 C3 1.473(3) . ?
Cu2 N4 1.9272(15) . ?
Cu2 N5 1.9970(16) . ?
Cu2 N6 2.1198(16) . ?
N2 C6 1.474(2) . ?
N2 C5 1.483(2) . ?
N3 C10 1.280(2) . ?
N3 C8 1.474(2) . ?
C3 C4 1.516(3) . ?
N4 C17 1.282(2) . ?
N4 C18 1.480(2) . ?
C4 C5 1.514(3) . ?
N5 C19 1.481(2) . ?
N5 C21 1.483(2) . ?
C6 C7 1.517(3) . ?
N6 C27 1.469(3) . ?
N6 C23 1.474(3) . ?
N6 C26 1.481(3) . ?
C7 C8 1.524(2) 2_655 ?
C8 C7 1.524(2) 2_655 ?
C10 C11 1.463(3) . ?
C11 C16 1.396(2) . ?
C11 C12 1.398(2) . ?
C12 C13 1.388(3) . ?
C13 C14 1.401(3) . ?
C13 C17 1.474(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.373(3) . ?
C18 C20 1.525(3) 2_766 ?
C19 C20 1.513(3) . ?
C20 C18 1.525(3) 2_766 ?
C21 C22 1.517(3) . ?
C22 C23 1.526(3) . ?
Cl1S O1S 1.419(2) . ?
Cl1S O3S 1.4246(19) . ?
Cl1S O2S 1.4248(17) . ?
Cl1S O4S 1.425(2) . ?
Cl1T O4T' 1.351(10) . ?
Cl1T O2T 1.395(6) . ?
Cl1T O3T' 1.413(17) . ?
Cl1T O3T 1.415(9) . ?
Cl1T O1T 1.4237(18) . ?
Cl1T O4T 1.460(4) . ?
Cl1T O2T' 1.496(15) . ?
N1L C1L 1.117(4) . ?
C1L C2L 1.444(4) . ?
C1X N1X 1.115(5) . ?
C1X C2X 1.437(5) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N1 C1 -95.83(15) . . . . ?
N2 Cu1 N1 C1 82.89(15) . . . . ?
N3 Cu1 N1 C2 23.74(19) . . . . ?
N2 Cu1 N1 C2 -157.53(17) . . . . ?
N3 Cu1 N1 C3 141.20(13) . . . . ?
N2 Cu1 N1 C3 -40.07(14) . . . . ?
N3 Cu1 N2 C6 -16.8(2) . . . . ?
N1 Cu1 N2 C6 166.01(13) . . . . ?
N3 Cu1 N2 C5 -141.78(15) . . . . ?
N1 Cu1 N2 C5 41.01(14) . . . . ?
N2 Cu1 N3 C10 -104.9(2) . . . . ?
N1 Cu1 N3 C10 72.22(16) . . . . ?
N2 Cu1 N3 C8 84.87(19) . . . . ?
N1 Cu1 N3 C8 -98.02(12) . . . . ?
C1 N1 C3 C4 -67.5(2) . . . . ?
C2 N1 C3 C4 173.1(2) . . . . ?
Cu1 N1 C3 C4 55.1(2) . . . . ?
N5 Cu2 N4 C17 -104.47(17) . . . . ?
N6 Cu2 N4 C17 71.22(16) . . . . ?
N5 Cu2 N4 C18 85.92(16) . . . . ?
N6 Cu2 N4 C18 -98.39(12) . . . . ?
N1 C3 C4 C5 -71.1(3) . . . . ?
N4 Cu2 N5 C19 -24.69(19) . . . . ?
N6 Cu2 N5 C19 159.41(12) . . . . ?
N4 Cu2 N5 C21 -152.07(13) . . . . ?
N6 Cu2 N5 C21 32.02(14) . . . . ?
C6 N2 C5 C4 173.96(18) . . . . ?
Cu1 N2 C5 C4 -57.7(2) . . . . ?
C3 C4 C5 N2 70.8(3) . . . . ?
C5 N2 C6 C7 -175.18(16) . . . . ?
Cu1 N2 C6 C7 57.99(19) . . . . ?
N4 Cu2 N6 C27 -86.58(14) . . . . ?
N5 Cu2 N6 C27 91.00(14) . . . . ?
N4 Cu2 N6 C23 152.24(12) . . . . ?
N5 Cu2 N6 C23 -30.18(13) . . . . ?
N4 Cu2 N6 C26 31.69(15) . . . . ?
N5 Cu2 N6 C26 -150.73(14) . . . . ?
N2 C6 C7 C8 -178.80(15) . . . 2_655 ?
C10 N3 C8 C7 107.85(17) . . . 2_655 ?
Cu1 N3 C8 C7 -80.62(16) . . . 2_655 ?
C8 N3 C10 C11 -172.67(16) . . . . ?
Cu1 N3 C10 C11 17.1(3) . . . . ?
N3 C10 C11 C16 -165.40(17) . . . . ?
N3 C10 C11 C12 19.7(3) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C13 175.28(16) . . . . ?
C11 C12 C13 C14 -2.5(3) . . . . ?
C11 C12 C13 C17 177.78(16) . . . . ?
C12 C13 C14 C15 3.0(3) . . . . ?
C17 C13 C14 C15 -177.29(17) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
C10 C11 C16 C15 -174.04(16) . . . . ?
C18 N4 C17 C13 -178.69(16) . . . . ?
Cu2 N4 C17 C13 11.8(3) . . . . ?
C12 C13 C17 N4 -153.78(17) . . . . ?
C14 C13 C17 N4 26.5(3) . . . . ?
C17 N4 C18 C20 107.54(18) . . . 2_766 ?
Cu2 N4 C18 C20 -81.80(16) . . . 2_766 ?
C21 N5 C19 C20 -168.65(15) . . . . ?
Cu2 N5 C19 C20 62.77(17) . . . . ?
N5 C19 C20 C18 174.41(15) . . . 2_766 ?
C19 N5 C21 C22 176.34(16) . . . . ?
Cu2 N5 C21 C22 -53.54(19) . . . . ?
N5 C21 C22 C23 75.1(2) . . . . ?
C27 N6 C23 C22 -71.9(2) . . . . ?
C26 N6 C23 C22 170.31(17) . . . . ?
Cu2 N6 C23 C22 48.87(19) . . . . ?
C21 C22 C23 N6 -73.1(2) . . . . ?
