#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:56:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179270 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/90/4319043.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_4319043
loop_
_publ_author_name
'Javier Tercero'
'Carmen Diaz'
'Joan Ribas'
'Eliseo Ruiz'
'José Mahía'
'Miguel Maestro'
_publ_section_title
;
 New Oxamidato-Bridged CuII-NiII Complexes: Supramolecular Structures with
 Thiocyanate Ligands and Hydrogen Bonds. Magnetostructural Studies: DFT
 Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6780
_journal_page_last               6789
_journal_paper_doi               10.1021/ic025910r
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C18 H40 Cu N6 Ni O2, C N S, Cl O4, H2 O'
_chemical_formula_sum            'C19 H42 Cl Cu N7 Ni O7 S'
_chemical_formula_weight         670.36
_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                109.4390(10)
_cell_angle_beta                 106.0100(10)
_cell_angle_gamma                93.990(1)
_cell_formula_units_Z            2
_cell_length_a                   9.2704(3)
_cell_length_b                   12.8388(4)
_cell_length_c                   14.3299(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1521.26(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10267
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0.68
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.8628
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0523
_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)+(0.0614P)²+1.5594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                4939
_reflns_number_total             7064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025910r_s1_1.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1521.25(8)
_cod_database_code               4319043
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 0.56423(5) 0.08407(4) 0.32191(4) 0.03667(14) Uani 1 1 d . . .
Ni1 Ni 0.39091(5) 0.46615(3) 0.30357(3) 0.03091(13) Uani 1 1 d . . .
Cl1 Cl 0.81111(19) -0.19183(12) 0.18039(12) 0.0739(4) Uani 1 1 d . . .
S1S S 0.54731(15) 0.86609(8) 0.49254(10) 0.0524(3) Uani 1 1 d . . .
O1 O 0.3093(3) 0.2960(2) 0.2386(2) 0.0387(6) Uani 1 1 d . . .
O2 O 0.5795(3) 0.41184(19) 0.3787(2) 0.0354(6) Uani 1 1 d . . .
O3 O 0.8516(6) -0.2846(4) 0.1184(4) 0.126(2) Uani 1 1 d . . .
O4 O 0.7805(9) -0.1114(6) 0.1399(7) 0.184(3) Uani 1 1 d . . .
O5 O 0.9225(11) -0.1426(8) 0.2691(5) 0.254(6) Uani 1 1 d . . .
O6 O 0.6777(11) -0.2219(6) 0.1964(10) 0.256(6) Uani 1 1 d . . .
N1 N 0.4626(4) -0.0783(3) 0.2608(3) 0.0514(9) Uani 1 1 d . . .
H1A H 0.5207 -0.1176 0.2262 0.062 Uiso 1 1 calc R . .
H1B H 0.4665 -0.1006 0.3146 0.062 Uiso 1 1 calc R . .
N2 N 0.3937(4) 0.1310(2) 0.2394(3) 0.0399(8) Uani 1 1 d . . .
N3 N 0.7546(4) 0.0404(3) 0.3969(3) 0.0463(8) Uani 1 1 d . . .
H3A H 0.7255 -0.0056 0.4265 0.056 Uiso 1 1 calc R . .
H3B H 0.7926 -0.0006 0.3479 0.056 Uiso 1 1 calc R . .
N4 N 0.6590(3) 0.2431(2) 0.3717(2) 0.0352(7) Uani 1 1 d . . .
N5 N 0.4857(4) 0.4644(3) 0.1813(3) 0.0464(8) Uani 1 1 d . . .
N6 N 0.1897(4) 0.4974(3) 0.2070(3) 0.0469(9) Uani 1 1 d . . .
N1S N 0.4787(4) 0.6320(3) 0.3953(3) 0.0432(8) Uani 1 1 d . . .
C1 C 0.3023(6) -0.1137(4) 0.1893(4) 0.0647(14) Uani 1 1 d . . .
H1C H 0.2343 -0.0968 0.2309 0.078 Uiso 1 1 calc R . .
H1D H 0.2831 -0.1945 0.1530 0.078 Uiso 1 1 calc R . .
C2 C 0.2640(5) -0.0589(3) 0.1093(3) 0.0467(10) Uani 1 1 d . . .
C3 C 0.2505(5) 0.0633(3) 0.1599(3) 0.0467(10) Uani 1 1 d . . .
H3C H 0.2213 0.0953 0.1063 0.056 Uiso 1 1 calc R . .
H3D H 0.1706 0.0665 0.1919 0.056 Uiso 1 1 calc R . .
C4 C 0.8819(5) 0.1272(4) 0.4781(4) 0.0526(11) Uani 1 1 d . . .
H4A H 0.9694 0.0920 0.4958 0.063 Uiso 1 1 calc R . .
H4B H 0.8526 0.1581 0.5404 0.063 Uiso 1 1 calc R . .
C5 C 0.9297(4) 0.2246(3) 0.4457(4) 0.0442(10) Uani 1 1 d . . .
C6 C 0.8097(4) 0.3006(3) 0.4451(3) 0.0426(9) Uani 1 1 d . . .
H6B H 0.8017 0.3315 0.5148 0.051 Uiso 1 1 calc R . .
H6C H 0.8435 0.3627 0.4275 0.051 Uiso 1 1 calc R . .
C7 C 0.4067(4) 0.2395(3) 0.2680(3) 0.0318(8) Uani 1 1 d . . .
C8 C 0.5602(4) 0.3044(3) 0.3467(3) 0.0297(7) Uani 1 1 d . . .
C9 C 0.3751(7) 0.5089(5) 0.1161(4) 0.0771(17) Uani 1 1 d . . .
H9A H 0.3871 0.4872 0.0474 0.092 Uiso 1 1 calc R . .
H9B H 0.3953 0.5902 0.1470 0.092 Uiso 1 1 calc R . .
C10 C 0.2134(7) 0.4659(6) 0.1054(4) 0.0811(19) Uani 1 1 d . . .
H10A H 0.1435 0.4964 0.0617 0.097 Uiso 1 1 calc R . .
H10B H 0.1915 0.3848 0.0716 0.097 Uiso 1 1 calc R . .
C11 C 0.5009(7) 0.3506(4) 0.1171(4) 0.0706(15) Uani 1 1 d . . .
H11A H 0.5385 0.3552 0.0623 0.106 Uiso 1 1 calc R . .
H11B H 0.4032 0.3022 0.0873 0.106 Uiso 1 1 calc R . .
H11C H 0.5710 0.3209 0.1604 0.106 Uiso 1 1 calc R . .
C12 C 0.6382(6) 0.5355(5) 0.2229(4) 0.0716(15) Uani 1 1 d . . .
H12A H 0.6742 0.5352 0.1661 0.107 Uiso 1 1 calc R . .
H12B H 0.7076 0.5066 0.2673 0.107 Uiso 1 1 calc R . .
H12C H 0.6320 0.6109 0.2623 0.107 Uiso 1 1 calc R . .
C13 C 0.1624(6) 0.6137(4) 0.2425(4) 0.0719(16) Uani 1 1 d . . .
H13A H 0.0694 0.6193 0.1956 0.108 Uiso 1 1 calc R . .
H13B H 0.2458 0.6633 0.2436 0.108 Uiso 1 1 calc R . .
H13C H 0.1541 0.6342 0.3114 0.108 Uiso 1 1 calc R . .
C14 C 0.0500(6) 0.4239(5) 0.1956(5) 0.0783(17) Uani 1 1 d . . .
H14A H -0.0362 0.4356 0.1473 0.118 Uiso 1 1 calc R . .
H14B H 0.0342 0.4418 0.2622 0.118 Uiso 1 1 calc R . .
H14C H 0.0618 0.3468 0.1700 0.118 Uiso 1 1 calc R . .
C15 C 0.1071(6) -0.1202(4) 0.0287(5) 0.0784(18) Uani 1 1 d . . .
H15A H 0.1140 -0.1959 -0.0095 0.118 Uiso 1 1 calc R . .
H15B H 0.0763 -0.0818 -0.0187 0.118 Uiso 1 1 calc R . .
H15C H 0.0333 -0.1212 0.0642 0.118 Uiso 1 1 calc R . .
C16 C 0.3817(7) -0.0664(5) 0.0527(4) 0.0821(18) Uani 1 1 d . . .
H16A H 0.4789 -0.0250 0.1016 0.123 Uiso 1 1 calc R . .
H16B H 0.3510 -0.0352 -0.0005 0.123 Uiso 1 1 calc R . .
H16C H 0.3897 -0.1435 0.0213 0.123 Uiso 1 1 calc R . .
C17 C 1.0768(5) 0.2956(4) 0.5326(4) 0.0639(14) Uani 1 1 d . . .
H17A H 1.1049 0.3621 0.5202 0.096 Uiso 1 1 calc R . .
H17B H 1.1575 0.2526 0.5326 0.096 Uiso 1 1 calc R . .
H17C H 1.0597 0.3165 0.5990 0.096 Uiso 1 1 calc R . .
C18 C 0.9583(7) 0.1807(5) 0.3412(5) 0.0740(16) Uani 1 1 d . . .
H18A H 0.9974 0.2426 0.3265 0.111 Uiso 1 1 calc R . .
H18B H 0.8645 0.1405 0.2873 0.111 Uiso 1 1 calc R . .
H18C H 1.0313 0.1314 0.3438 0.111 Uiso 1 1 calc R . .
C1S C 0.5073(4) 0.7284(3) 0.4358(3) 0.0346(8) Uani 1 1 d . . .
O1S O 0.2834(3) 0.4581(2) 0.4169(2) 0.0425(7) Uani 1 1 d . . .
H1SA H 0.3375 0.5074 0.4791 0.051 Uiso 1 1 d R . .
H1SB H 0.2775 0.3851 0.3991 0.051 Uiso 1 1 d 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'
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 '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
N2 Cu1 N4 83.41(12) . . ?
N2 Cu1 N1 93.73(13) . . ?
N4 Cu1 N1 176.00(14) . . ?
N2 Cu1 N3 173.14(15) . . ?
N4 Cu1 N3 93.56(13) . . ?
N1 Cu1 N3 88.98(14) . . ?
N1S Ni1 O1 169.00(13) . . ?
N1S Ni1 O2 92.69(12) . . ?
O1 Ni1 O2 81.05(9) . . ?
N1S Ni1 N6 95.66(13) . . ?
O1 Ni1 N6 91.15(12) . . ?
O2 Ni1 N6 171.15(11) . . ?
N1S Ni1 O1S 88.08(12) . . ?
O1 Ni1 O1S 82.96(11) . . ?
O2 Ni1 O1S 90.42(11) . . ?
N6 Ni1 O1S 92.78(13) . . ?
N1S Ni1 N5 95.66(14) . . ?
O1 Ni1 N5 93.53(12) . . ?
O2 Ni1 N5 91.32(12) . . ?
N6 Ni1 N5 84.95(14) . . ?
O1S Ni1 N5 175.79(12) . . ?
O5 Cl1 O4 106.0(6) . . ?
O5 Cl1 O6 111.6(7) . . ?
O4 Cl1 O6 103.5(5) . . ?
O5 Cl1 O3 109.8(4) . . ?
O4 Cl1 O3 115.7(5) . . ?
O6 Cl1 O3 110.2(4) . . ?
C7 O1 Ni1 112.8(2) . . ?
C8 O2 Ni1 111.5(2) . . ?
C1 N1 Cu1 120.7(3) . . ?
C7 N2 C3 116.9(3) . . ?
C7 N2 Cu1 113.0(2) . . ?
C3 N2 Cu1 129.7(2) . . ?
C4 N3 Cu1 120.6(3) . . ?
C8 N4 C6 117.9(3) . . ?
C8 N4 Cu1 111.8(2) . . ?
C6 N4 Cu1 129.3(2) . . ?
C9 N5 C12 110.9(4) . . ?
C9 N5 C11 109.7(4) . . ?
C12 N5 C11 107.0(4) . . ?
C9 N5 Ni1 103.5(3) . . ?
C12 N5 Ni1 112.1(3) . . ?
C11 N5 Ni1 113.7(3) . . ?
C10 N6 C13 111.0(4) . . ?
C10 N6 C14 108.2(4) . . ?
C13 N6 C14 106.9(4) . . ?
C10 N6 Ni1 103.4(3) . . ?
C13 N6 Ni1 115.3(3) . . ?
C14 N6 Ni1 111.8(3) . . ?
C1S N1S Ni1 168.6(3) . . ?
N1 C1 C2 114.7(4) . . ?
C1 C2 C16 111.4(4) . . ?
C1 C2 C3 111.0(4) . . ?
C16 C2 C3 110.0(4) . . ?
C1 C2 C15 108.4(4) . . ?
C16 C2 C15 108.7(4) . . ?
C3 C2 C15 107.2(4) . . ?
N2 C3 C2 112.4(3) . . ?
N3 C4 C5 114.1(4) . . ?
C18 C5 C6 111.9(4) . . ?
C18 C5 C17 110.4(4) . . ?
C6 C5 C17 106.7(3) . . ?
C18 C5 C4 111.3(4) . . ?
C6 C5 C4 110.0(4) . . ?
C17 C5 C4 106.2(4) . . ?
N4 C6 C5 113.6(3) . . ?
O1 C7 N2 128.4(3) . . ?
O1 C7 C8 117.3(3) . . ?
N2 C7 C8 114.3(3) . . ?
O2 C8 N4 127.4(3) . . ?
O2 C8 C7 117.3(3) . . ?
N4 C8 C7 115.3(3) . . ?
N5 C9 C10 111.5(4) . . ?
N6 C10 C9 111.2(4) . . ?
N1S C1S S1S 179.5(4) . . ?
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 N2 1.958(3) . ?
Cu1 N4 1.971(3) . ?
Cu1 N1 2.014(3) . ?
Cu1 N3 2.019(3) . ?
Ni1 N1S 2.057(3) . ?
Ni1 O1 2.058(2) . ?
Ni1 O2 2.082(2) . ?
Ni1 N6 2.146(3) . ?
Ni1 O1S 2.152(3) . ?
Ni1 N5 2.161(3) . ?
Cl1 O5 1.317(7) . ?
Cl1 O4 1.353(6) . ?
Cl1 O6 1.372(7) . ?
Cl1 O3 1.375(4) . ?
S1S C1S 1.646(4) . ?
O1 C7 1.267(4) . ?
O2 C8 1.282(4) . ?
N1 C1 1.490(6) . ?
N2 C7 1.300(4) . ?
N2 C3 1.471(5) . ?
N3 C4 1.478(5) . ?
N4 C8 1.302(4) . ?
N4 C6 1.459(5) . ?
N5 C9 1.469(6) . ?
N5 C12 1.477(6) . ?
N5 C11 1.486(6) . ?
N6 C10 1.459(6) . ?
N6 C13 1.473(5) . ?
N6 C14 1.485(7) . ?
N1S C1S 1.153(5) . ?
C1 C2 1.512(6) . ?
C2 C16 1.520(7) . ?
C2 C3 1.524(5) . ?
C2 C15 1.542(6) . ?
C4 C5 1.548(6) . ?
C5 C18 1.520(7) . ?
C5 C6 1.530(5) . ?
C5 C17 1.542(6) . ?
C7 C8 1.522(5) . ?
C9 C10 1.509(8) . ?
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
N1 H1A O6 0.90 2.08 2.936(7) 158.6 .
N1 H1B S1S 0.90 2.64 3.517(4) 165.4 1_545
N3 H3A S1S 0.90 2.80 3.671(4) 162.4 1_545
N3 H3B O5 0.90 2.39 3.242(9) 157.0 .
N3 H3B Cl1 0.90 2.86 3.707(4) 157.4 .
O1S H1SA O2 0.88 1.85 2.717(4) 164.8 2_666
O1S H1SB O1 0.88 2.31 2.790(4) 114.0 .
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
N1S Ni1 O1 C7 -58.8(7) . . . . ?
O2 Ni1 O1 C7 -3.0(3) . . . . ?
N6 Ni1 O1 C7 172.8(3) . . . . ?
O1S Ni1 O1 C7 -94.5(3) . . . . ?
N5 Ni1 O1 C7 87.8(3) . . . . ?
N1S Ni1 O2 C8 174.2(3) . . . . ?
O1 Ni1 O2 C8 3.3(2) . . . . ?
N6 Ni1 O2 C8 -25.1(9) . . . . ?
O1S Ni1 O2 C8 86.1(2) . . . . ?
N5 Ni1 O2 C8 -90.0(3) . . . . ?
N2 Cu1 N1 C1 -6.2(4) . . . . ?
N4 Cu1 N1 C1 -50(2) . . . . ?
N3 Cu1 N1 C1 -179.9(4) . . . . ?
N4 Cu1 N2 C7 -12.0(3) . . . . ?
N1 Cu1 N2 C7 170.8(3) . . . . ?
N3 Cu1 N2 C7 -76.1(12) . . . . ?
N4 Cu1 N2 C3 174.9(4) . . . . ?
N1 Cu1 N2 C3 -2.3(4) . . . . ?
N3 Cu1 N2 C3 110.8(11) . . . . ?
N2 Cu1 N3 C4 77.4(12) . . . . ?
N4 Cu1 N3 C4 13.9(4) . . . . ?
N1 Cu1 N3 C4 -169.2(4) . . . . ?
N2 Cu1 N4 C8 13.2(3) . . . . ?
N1 Cu1 N4 C8 58(2) . . . . ?
N3 Cu1 N4 C8 -173.0(3) . . . . ?
N2 Cu1 N4 C6 -179.0(4) . . . . ?
N1 Cu1 N4 C6 -135(2) . . . . ?
N3 Cu1 N4 C6 -5.1(4) . . . . ?
N1S Ni1 N5 C9 -83.4(3) . . . . ?
O1 Ni1 N5 C9 102.7(3) . . . . ?
O2 Ni1 N5 C9 -176.2(3) . . . . ?
N6 Ni1 N5 C9 11.8(3) . . . . ?
O1S Ni1 N5 C9 69.4(17) . . . . ?
N1S Ni1 N5 C12 36.2(3) . . . . ?
O1 Ni1 N5 C12 -137.7(3) . . . . ?
O2 Ni1 N5 C12 -56.6(3) . . . . ?
N6 Ni1 N5 C12 131.4(3) . . . . ?
O1S Ni1 N5 C12 -171.1(16) . . . . ?
N1S Ni1 N5 C11 157.7(3) . . . . ?
O1 Ni1 N5 C11 -16.2(3) . . . . ?
O2 Ni1 N5 C11 64.9(3) . . . . ?
N6 Ni1 N5 C11 -107.1(3) . . . . ?
O1S Ni1 N5 C11 -49.6(18) . . . . ?
N1S Ni1 N6 C10 111.9(4) . . . . ?
O1 Ni1 N6 C10 -76.8(3) . . . . ?
O2 Ni1 N6 C10 -48.7(10) . . . . ?
O1S Ni1 N6 C10 -159.8(3) . . . . ?
N5 Ni1 N6 C10 16.7(3) . . . . ?
N1S Ni1 N6 C13 -9.5(4) . . . . ?
O1 Ni1 N6 C13 161.8(4) . . . . ?
O2 Ni1 N6 C13 -170.1(7) . . . . ?
O1S Ni1 N6 C13 78.8(4) . . . . ?
N5 Ni1 N6 C13 -104.7(4) . . . . ?
N1S Ni1 N6 C14 -131.9(3) . . . . ?
O1 Ni1 N6 C14 39.4(3) . . . . ?
O2 Ni1 N6 C14 67.5(10) . . . . ?
O1S Ni1 N6 C14 -43.6(3) . . . . ?
N5 Ni1 N6 C14 132.9(4) . . . . ?
O1 Ni1 N1S C1S -131.5(15) . . . . ?
O2 Ni1 N1S C1S 173.5(17) . . . . ?
N6 Ni1 N1S C1S -3.5(17) . . . . ?
O1S Ni1 N1S C1S -96.1(17) . . . . ?
N5 Ni1 N1S C1S 81.9(17) . . . . ?
Cu1 N1 C1 C2 42.4(6) . . . . ?
N1 C1 C2 C16 49.4(6) . . . . ?
N1 C1 C2 C3 -73.6(5) . . . . ?
N1 C1 C2 C15 169.0(4) . . . . ?
C7 N2 C3 C2 163.1(4) . . . . ?
Cu1 N2 C3 C2 -24.0(6) . . . . ?
C1 C2 C3 N2 61.4(5) . . . . ?
C16 C2 C3 N2 -62.4(5) . . . . ?
C15 C2 C3 N2 179.6(4) . . . . ?
Cu1 N3 C4 C5 -48.0(5) . . . . ?
N3 C4 C5 C18 -51.5(5) . . . . ?
N3 C4 C5 C6 73.2(5) . . . . ?
N3 C4 C5 C17 -171.7(4) . . . . ?
C8 N4 C6 C5 -163.5(4) . . . . ?
Cu1 N4 C6 C5 29.2(5) . . . . ?
C18 C5 C6 N4 63.4(5) . . . . ?
C17 C5 C6 N4 -175.7(4) . . . . ?
C4 C5 C6 N4 -60.9(5) . . . . ?
Ni1 O1 C7 N2 -177.7(3) . . . . ?
Ni1 O1 C7 C8 2.2(4) . . . . ?
C3 N2 C7 O1 2.5(6) . . . . ?
Cu1 N2 C7 O1 -171.5(3) . . . . ?
C3 N2 C7 C8 -177.3(4) . . . . ?
Cu1 N2 C7 C8 8.6(4) . . . . ?
Ni1 O2 C8 N4 174.7(3) . . . . ?
Ni1 O2 C8 C7 -3.2(4) . . . . ?
C6 N4 C8 O2 0.6(6) . . . . ?
Cu1 N4 C8 O2 170.0(3) . . . . ?
C6 N4 C8 C7 178.6(3) . . . . ?
Cu1 N4 C8 C7 -12.0(4) . . . . ?
O1 C7 C8 O2 0.8(5) . . . . ?
N2 C7 C8 O2 -179.4(3) . . . . ?
O1 C7 C8 N4 -177.4(3) . . . . ?
N2 C7 C8 N4 2.4(5) . . . . ?
C12 N5 C9 C10 -159.3(5) . . . . ?
C11 N5 C9 C10 82.7(6) . . . . ?
Ni1 N5 C9 C10 -38.9(5) . . . . ?
C13 N6 C10 C9 81.2(5) . . . . ?
C14 N6 C10 C9 -161.8(5) . . . . ?
Ni1 N6 C10 C9 -43.1(5) . . . . ?
N5 C9 C10 N6 59.4(6) . . . . ?
Ni1 N1S C1S S1S -30(46) . . . . ?
