#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:08:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179777 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007394.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_7007394
loop_
_publ_author_name
'Zhang, Xiaofeng'
'Chen, Hui'
'Ma, Chengbing'
'Chen, Changneng'
'Liu, Qiutian'
_publ_section_title
;
 Syntheses and structural characterizations of 24-membered dimetal (Mn,
 Ni, Fe) macrocyclic complexes and the C-S bond formation between
 acetylacetone and a mercapto N-heterocycle.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4047
_journal_page_last               4055
_journal_paper_doi               10.1039/b604579k
_journal_year                    2006
_chemical_formula_moiety         'C30 H42 N6 Ni2 O12 S6, 2(C3 H7 N O)'
_chemical_formula_sum            'C36 H56 N8 Ni2 O14 S6'
_chemical_formula_weight         1134.67
_chemical_name_common            (NiL(H2O)(dmf))2(dmf)2
_chemical_name_systematic
;
[NiL(H2O)(dmf)]2(dmf)2
;
_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 and difmap for water'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.875(2)
_cell_angle_beta                 105.571(2)
_cell_angle_gamma                107.445(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5249(14)
_cell_length_b                   11.7042(15)
_cell_length_c                   12.1680(15)
_cell_measurement_reflns_used    2001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.15
_cell_volume                     1331.8(3)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'Bruker SHELXTL, enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'Siemens SHELXTL''
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6986
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .4490
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .18
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    'constr, H2O refall with restraints'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0809
_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)+(0.0369P)²+3.7261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                2638
_reflns_number_total             4677
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b604579k.txt
_cod_data_source_block           Compound_2
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7007394
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
Ni Ni 0.68519(10) 0.81538(9) 0.78198(8) 0.0590(3) Uani 1 1 d D . .
S1 S 0.7164(3) 1.1523(2) 0.5668(2) 0.0875(7) Uani 1 1 d . . .
S2 S 0.9688(2) 1.24120(19) 0.79930(18) 0.0741(6) Uani 1 1 d . . .
S3 S 1.2485(3) 1.4573(2) 0.9361(2) 0.0835(7) Uani 1 1 d . . .
O1 O 0.7479(5) 0.8453(5) 0.6435(4) 0.0663(13) Uani 1 1 d . . .
O2 O 0.5674(5) 0.9200(5) 0.7434(4) 0.0673(14) Uani 1 1 d . . .
O3 O 1.3678(5) 1.2089(5) 1.0754(4) 0.0678(14) Uani 1 1 d . . .
O4 O 1.1913(6) 1.2840(5) 1.1824(5) 0.0761(15) Uani 1 1 d . . .
O5 O 0.5267(8) 0.6506(7) 0.6873(7) 0.125(3) Uani 1 1 d . . .
O6 O 0.8493(5) 0.9781(5) 0.8833(4) 0.0688(14) Uani 1 1 d D . .
H6B H 0.9352(18) 0.998(4) 0.887(5) 0.083 Uiso 1 1 d D . .
H6A H 0.858(4) 1.021(4) 0.949(3) 0.083 Uiso 1 1 d D . .
O7 O 1.1028(6) 0.9684(6) 0.8738(5) 0.0952(19) Uani 1 1 d . . .
N1 N 0.9490(8) 1.3522(7) 0.6349(6) 0.083(2) Uani 1 1 d . . .
N2 N 1.0761(8) 1.4249(6) 0.7216(6) 0.079(2) Uani 1 1 d . . .
N3 N 0.3470(8) 0.4905(7) 0.5665(7) 0.086(2) Uani 1 1 d . . .
N4 N 1.2010(8) 0.8375(7) 0.8074(6) 0.079(2) Uani 1 1 d . . .
C1 C 0.8431(9) 0.9570(9) 0.5238(8) 0.093(3) Uani 1 1 d . . .
H1B H 0.8892 0.8975 0.5245 0.139 Uiso 1 1 calc R . .
H1C H 0.9129 1.0392 0.5513 0.139 Uiso 1 1 calc R . .
H1D H 0.7833 0.9454 0.4448 0.139 Uiso 1 1 calc R . .
C2 C 0.7553(8) 0.9396(8) 0.6032(6) 0.065(2) Uani 1 1 d . . .
C3 C 0.6894(8) 1.0252(7) 0.6295(6) 0.0602(19) Uani 1 1 d . . .
C4 C 0.5986(8) 1.0093(8) 0.6968(6) 0.064(2) Uani 1 1 d . . .
C5 C 0.5278(10) 1.1002(9) 0.7173(9) 0.102(3) Uani 1 1 d . . .
H5B H 0.4559 1.0666 0.7503 0.154 Uiso 1 1 calc R . .
H5C H 0.4858 1.1162 0.6437 0.154 Uiso 1 1 calc R . .
H5D H 0.5965 1.1761 0.7711 0.154 Uiso 1 1 calc R . .
C6 C 0.8815(9) 1.2548(7) 0.6607(7) 0.068(2) Uani 1 1 d . . .
C7 C 1.0982(8) 1.3787(7) 0.8125(7) 0.063(2) Uani 1 1 d . . .
C8 C 1.3920(10) 1.2697(9) 0.9069(7) 0.092(3) Uani 1 1 d . . .
H8B H 1.4460 1.3517 0.9062 0.138 Uiso 1 1 calc R . .
H8C H 1.3145 1.2319 0.8340 0.138 Uiso 1 1 calc R . .
H8D H 1.4513 1.2210 0.9157 0.138 Uiso 1 1 calc R . .
C9 C 1.3363(8) 1.2768(7) 1.0077(7) 0.066(2) Uani 1 1 d . . .
C10 C 1.2550(8) 1.3508(7) 1.0244(7) 0.062(2) Uani 1 1 d . . .
C11 C 1.1885(9) 1.3515(7) 1.1104(7) 0.069(2) Uani 1 1 d . . .
C12 C 1.0993(11) 1.4302(9) 1.1198(8) 0.106(3) Uani 1 1 d . . .
H12B H 1.0335 1.4180 1.0433 0.159 Uiso 1 1 calc R . .
H12C H 1.1593 1.5159 1.1498 0.159 Uiso 1 1 calc R . .
H12D H 1.0485 1.4067 1.1725 0.159 Uiso 1 1 calc R . .
C13 C 0.4371(12) 0.6060(12) 0.6131(11) 0.111(4) Uani 1 1 d . . .
H13A H 0.4150 0.6598 0.5689 0.133 Uiso 1 1 calc R . .
C14 C 0.2318(13) 0.4654(12) 0.4662(11) 0.163(6) Uani 1 1 d . . .
H14B H 0.1488 0.4564 0.4880 0.245 Uiso 1 1 calc R . .
H14C H 0.2180 0.3901 0.4124 0.245 Uiso 1 1 calc R . .
H14D H 0.2488 0.5324 0.4290 0.245 Uiso 1 1 calc R . .
C15 C 0.3633(15) 0.3905(12) 0.6143(11) 0.152(5) Uani 1 1 d . . .
H15B H 0.4381 0.4221 0.6891 0.229 Uiso 1 1 calc R . .
H15C H 0.3861 0.3365 0.5612 0.229 Uiso 1 1 calc R . .
H15D H 0.2768 0.3452 0.6249 0.229 Uiso 1 1 calc R . .
C16 C 1.1044(9) 0.8868(9) 0.7980(8) 0.084(3) Uani 1 1 d . . .
H16A H 1.0293 0.8576 0.7272 0.101 Uiso 1 1 calc R . .
C17 C 1.3183(11) 0.8761(12) 0.9172(10) 0.143(5) Uani 1 1 d . . .
H17B H 1.3289 0.9559 0.9610 0.215 Uiso 1 1 calc R . .
H17C H 1.4034 0.8809 0.9002 0.215 Uiso 1 1 calc R . .
H17D H 1.3001 0.8169 0.9629 0.215 Uiso 1 1 calc R . .
C18 C 1.1966(12) 0.7454(9) 0.7109(10) 0.120(4) Uani 1 1 d . . .
H18B H 1.1881 0.6691 0.7334 0.181 Uiso 1 1 calc R . .
H18C H 1.2820 0.7738 0.6923 0.181 Uiso 1 1 calc R . .
H18D H 1.1169 0.7321 0.6429 0.181 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'
S S 0.1246 0.1234 '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'
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
O3 Ni O4 89.1(2) 2_777 2_777 ?
O3 Ni O2 93.1(2) 2_777 . ?
O4 Ni O2 177.4(2) 2_777 . ?
O3 Ni O1 177.2(2) 2_777 . ?
O4 Ni O1 90.0(2) 2_777 . ?
O2 Ni O1 87.8(2) . . ?
O3 Ni O5 88.8(3) 2_777 . ?
O4 Ni O5 86.3(3) 2_777 . ?
O2 Ni O5 95.2(3) . . ?
O1 Ni O5 93.7(3) . . ?
O3 Ni O6 89.7(2) 2_777 . ?
O4 Ni O6 91.5(2) 2_777 . ?
O2 Ni O6 87.0(2) . . ?
O1 Ni O6 87.8(2) . . ?
O5 Ni O6 177.4(3) . . ?
C6 S1 C3 102.8(3) . . ?
C7 S2 C6 86.5(4) . . ?
C7 S3 C10 105.1(3) . . ?
C2 O1 Ni 125.5(5) . . ?
C4 O2 Ni 124.6(5) . . ?
C9 O3 Ni 128.4(5) . 2_777 ?
C11 O4 Ni 127.9(5) . 2_777 ?
C13 O5 Ni 145.8(11) . . ?
Ni O6 H6B 126(2) . . ?
Ni O6 H6A 127(2) . . ?
H6B O6 H6A 101(2) . . ?
C6 N1 N2 113.9(6) . . ?
C7 N2 N1 111.4(6) . . ?
C13 N3 C14 118.9(10) . . ?
C13 N3 C15 122.9(10) . . ?
C14 N3 C15 118.3(10) . . ?
C16 N4 C18 122.1(9) . . ?
C16 N4 C17 119.6(8) . . ?
C18 N4 C17 118.3(9) . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
O1 C2 C3 124.7(7) . . ?
O1 C2 C1 114.3(7) . . ?
C3 C2 C1 121.0(7) . . ?
C4 C3 C2 123.5(7) . . ?
C4 C3 S1 119.0(6) . . ?
C2 C3 S1 117.4(6) . . ?
O2 C4 C3 125.0(7) . . ?
O2 C4 C5 114.0(8) . . ?
C3 C4 C5 120.9(8) . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5D 109.5 . . ?
H5B C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
N1 C6 S1 121.9(6) . . ?
N1 C6 S2 113.3(6) . . ?
S1 C6 S2 124.7(5) . . ?
N2 C7 S2 114.9(6) . . ?
N2 C7 S3 120.0(6) . . ?
S2 C7 S3 125.1(4) . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8D 109.5 . . ?
H8B C8 H8D 109.5 . . ?
H8C C8 H8D 109.5 . . ?
O3 C9 C10 123.9(7) . . ?
O3 C9 C8 113.5(7) . . ?
C10 C9 C8 122.6(7) . . ?
C11 C10 C9 124.9(7) . . ?
C11 C10 S3 118.5(6) . . ?
C9 C10 S3 116.5(6) . . ?
O4 C11 C10 124.4(7) . . ?
O4 C11 C12 113.9(8) . . ?
C10 C11 C12 121.6(7) . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12D 109.5 . . ?
H12B C12 H12D 109.5 . . ?
H12C C12 H12D 109.5 . . ?
O5 C13 N3 135.1(14) . . ?
O5 C13 H13A 112.5 . . ?
N3 C13 H13A 112.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14D 109.5 . . ?
H14B C14 H14D 109.5 . . ?
H14C C14 H14D 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C15 H15D 109.5 . . ?
H15B C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
O7 C16 N4 126.1(8) . . ?
O7 C16 H16A 116.9 . . ?
N4 C16 H16A 116.9 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C17 H17D 109.5 . . ?
H17B C17 H17D 109.5 . . ?
H17C C17 H17D 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C18 H18D 109.5 . . ?
H18B C18 H18D 109.5 . . ?
H18C C18 H18D 109.5 . . ?
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
Ni O3 1.995(5) 2_777 ?
Ni O4 1.998(5) 2_777 ?
Ni O2 2.009(5) . ?
Ni O1 2.009(5) . ?
Ni O5 2.045(7) . ?
Ni O6 2.071(5) . ?
S1 C6 1.740(9) . ?
S1 C3 1.757(7) . ?
S2 C7 1.721(8) . ?
S2 C6 1.747(7) . ?
S3 C7 1.742(8) . ?
S3 C10 1.771(7) . ?
O1 C2 1.264(8) . ?
O2 C4 1.265(9) . ?
O3 C9 1.277(8) . ?
O3 Ni 1.995(5) 2_777 ?
O4 C11 1.267(9) . ?
O4 Ni 1.998(5) 2_777 ?
O5 C13 1.038(11) . ?
O6 H6B 0.850(10) . ?
O6 H6A 0.847(10) . ?
O7 C16 1.228(10) . ?
N1 C6 1.284(9) . ?
N1 N2 1.382(9) . ?
N2 C7 1.300(8) . ?
N3 C13 1.325(13) . ?
N3 C14 1.389(11) . ?
N3 C15 1.419(12) . ?
N4 C16 1.300(10) . ?
N4 C18 1.448(11) . ?
N4 C17 1.451(12) . ?
C1 C2 1.502(10) . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C3 1.423(10) . ?
C3 C4 1.407(10) . ?
C4 C5 1.497(10) . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 H5D 0.9600 . ?
C8 C9 1.497(10) . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 H8D 0.9600 . ?
C9 C10 1.417(10) . ?
C10 C11 1.406(10) . ?
C11 C12 1.513(10) . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12D 0.9600 . ?
C13 H13A 0.9300 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14D 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9600 . ?
C16 H16A 0.9300 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17D 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18D 0.9600 . ?
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
O6 H6B O7 0.850(10) 1.94(2) 2.736(7) 156(4) .
O6 H6A O7 0.847(10) 2.06(4) 2.796(8) 145(6) 2_777
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
O4 Ni O1 C2 -150.8(6) 2_777 . . . ?
O2 Ni O1 C2 27.9(6) . . . . ?
O5 Ni O1 C2 122.9(6) . . . . ?
O6 Ni O1 C2 -59.2(6) . . . . ?
O3 Ni O2 C4 146.5(6) 2_777 . . . ?
O1 Ni O2 C4 -30.9(6) . . . . ?
O5 Ni O2 C4 -124.4(6) . . . . ?
O6 Ni O2 C4 57.0(6) . . . . ?
O3 Ni O5 C13 126.5(16) 2_777 . . . ?
O4 Ni O5 C13 -144.4(16) 2_777 . . . ?
O2 Ni O5 C13 33.5(16) . . . . ?
O1 Ni O5 C13 -54.6(16) . . . . ?
C6 N1 N2 C7 -1.2(10) . . . . ?
Ni O1 C2 C3 -16.1(10) . . . . ?
Ni O1 C2 C1 163.2(5) . . . . ?
O1 C2 C3 C4 -5.1(11) . . . . ?
C1 C2 C3 C4 175.6(7) . . . . ?
O1 C2 C3 S1 178.6(6) . . . . ?
C1 C2 C3 S1 -0.7(9) . . . . ?
C6 S1 C3 C4 102.5(6) . . . . ?
C6 S1 C3 C2 -81.0(6) . . . . ?
Ni O2 C4 C3 22.5(10) . . . . ?
Ni O2 C4 C5 -158.4(5) . . . . ?
C2 C3 C4 O2 1.6(11) . . . . ?
S1 C3 C4 O2 177.8(6) . . . . ?
C2 C3 C4 C5 -177.5(7) . . . . ?
S1 C3 C4 C5 -1.3(10) . . . . ?
N2 N1 C6 S1 177.9(6) . . . . ?
N2 N1 C6 S2 0.3(10) . . . . ?
C3 S1 C6 N1 169.3(7) . . . . ?
C3 S1 C6 S2 -13.4(6) . . . . ?
C7 S2 C6 N1 0.4(7) . . . . ?
C7 S2 C6 S1 -177.1(6) . . . . ?
N1 N2 C7 S2 1.5(9) . . . . ?
N1 N2 C7 S3 -177.4(5) . . . . ?
C6 S2 C7 N2 -1.1(6) . . . . ?
C6 S2 C7 S3 177.7(5) . . . . ?
C10 S3 C7 N2 -169.0(7) . . . . ?
C10 S3 C7 S2 12.3(6) . . . . ?
Ni O3 C9 C10 0.6(11) 2_777 . . . ?
Ni O3 C9 C8 -178.6(5) 2_777 . . . ?
O3 C9 C10 C11 -5.8(12) . . . . ?
C8 C9 C10 C11 173.4(8) . . . . ?
O3 C9 C10 S3 169.7(6) . . . . ?
C8 C9 C10 S3 -11.2(10) . . . . ?
C7 S3 C10 C11 -91.3(7) . . . . ?
C7 S3 C10 C9 92.9(6) . . . . ?
Ni O4 C11 C10 12.7(12) 2_777 . . . ?
Ni O4 C11 C12 -170.4(6) 2_777 . . . ?
C9 C10 C11 O4 -1.3(13) . . . . ?
S3 C10 C11 O4 -176.6(6) . . . . ?
C9 C10 C11 C12 -177.9(8) . . . . ?
S3 C10 C11 C12 6.7(11) . . . . ?
Ni O5 C13 N3 178.9(8) . . . . ?
C14 N3 C13 O5 176.7(14) . . . . ?
C15 N3 C13 O5 -4(2) . . . . ?
C18 N4 C16 O7 -177.3(9) . . . . ?
C17 N4 C16 O7 2.1(15) . . . . ?
