#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206287.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_7206287
loop_
_publ_author_name
'Savard, Didier'
'Cook, Cyril'
'Enright, Gary D.'
'Korobkov, Ilia'
'Burchell, Tara J.'
'Murugesu, Muralee'
_publ_section_title
;
 Gradual spin crossover behaviour in a linear trinuclear FeII complex
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5190
_journal_paper_doi               10.1039/c1ce05275f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C96.32 H109.28 N24 Ni3 O39.32 S6'
_chemical_formula_weight         2600.81
_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                103.588(2)
_cell_angle_beta                 109.528(2)
_cell_angle_gamma                111.430(2)
_cell_formula_units_Z            1
_cell_length_a                   15.056(2)
_cell_length_b                   16.698(2)
_cell_length_c                   16.718(2)
_cell_measurement_reflns_used    7514
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.23
_cell_volume                     3368.1(7)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29317
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.8668
_exptl_absorpt_correction_T_min  0.7776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         9465
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1410P)²+9.4018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                6704
_reflns_number_total             9465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05275f.txt
_cod_data_source_block           ds2720
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3368.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206287
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
Ni1 Ni 0.5000 0.0000 0.5000 0.0249(3) Uani 1 2 d S . .
Ni2 Ni 0.36661(6) 0.15004(5) 0.52427(6) 0.0296(3) Uani 1 1 d . A .
N1 N 0.4449(4) 0.0234(3) 0.5990(3) 0.0277(11) Uani 1 1 d . . .
N2 N 0.4001(4) 0.0822(3) 0.6099(4) 0.0301(12) Uani 1 1 d . . .
N3 N 0.4074(4) 0.0250(3) 0.7143(4) 0.0321(12) Uani 1 1 d . . .
N4 N 0.3361(6) -0.0631(6) 1.0003(5) 0.0617(19) Uani 1 1 d . . .
N5 N 0.5692(4) 0.1444(3) 0.5292(3) 0.0278(11) Uani 1 1 d . . .
N6 N 0.5188(4) 0.1986(3) 0.5376(4) 0.0322(12) Uani 1 1 d . . .
N7 N 0.6838(4) 0.2892(3) 0.5686(4) 0.0293(12) Uani 1 1 d . . .
N8 N 1.0719(5) 0.6092(4) 0.6754(5) 0.0543(17) Uani 1 1 d . . .
N9 N 0.3564(4) -0.0229(3) 0.3959(4) 0.0294(12) Uani 1 1 d . . .
N10 N 0.3087(4) 0.0324(3) 0.4076(4) 0.0296(12) Uani 1 1 d . . .
N11 N 0.2122(4) -0.0773(4) 0.2663(4) 0.0311(12) Uani 1 1 d . . .
N12 N -0.1287(6) -0.2956(5) -0.0969(5) 0.0600(18) Uani 1 1 d . . .
C2 C 0.3789(5) 0.0822(4) 0.6787(5) 0.0340(15) Uani 1 1 d . . .
H2A H 0.3480 0.1169 0.7010 0.041 Uiso 1 1 calc R . .
C3 C 0.3916(5) 0.0029(4) 0.7880(5) 0.0346(15) Uani 1 1 d . . .
C4 C 0.3337(6) -0.0894(5) 0.7716(5) 0.0469(18) Uani 1 1 d . . .
H4A H 0.3063 -0.1380 0.7129 0.056 Uiso 1 1 calc R . .
C5 C 0.3155(6) -0.1111(5) 0.8421(5) 0.0507(19) Uani 1 1 d . . .
H5A H 0.2761 -0.1746 0.8328 0.061 Uiso 1 1 calc R . .
C6 C 0.3554(6) -0.0393(5) 0.9242(5) 0.0432(17) Uani 1 1 d . . .
C7 C 0.4134(7) 0.0544(5) 0.9436(5) 0.0522(19) Uani 1 1 d . . .
H7A H 0.4403 0.1024 1.0026 0.063 Uiso 1 1 calc R . .
C8 C 0.4308(6) 0.0758(5) 0.8720(5) 0.0489(19) Uani 1 1 d . . .
H8A H 0.4690 0.1394 0.8810 0.059 Uiso 1 1 calc R . .
C9 C 0.6670(5) 0.2005(4) 0.5481(4) 0.0289(14) Uani 1 1 d . . .
H9A H 0.7191 0.1816 0.5474 0.035 Uiso 1 1 calc R . .
C10 C 0.5890(5) 0.2850(4) 0.5613(4) 0.0303(14) Uani 1 1 d . . .
H10A H 0.5762 0.3373 0.5719 0.036 Uiso 1 1 calc R . .
C11 C 0.7807(5) 0.3715(4) 0.5940(4) 0.0293(14) Uani 1 1 d . . .
C12 C 0.8435(5) 0.3639(4) 0.5513(5) 0.0349(15) Uani 1 1 d . . .
H12A H 0.8209 0.3059 0.5038 0.042 Uiso 1 1 calc R . .
C13 C 0.9392(5) 0.4419(5) 0.5791(5) 0.0392(16) Uani 1 1 d . . .
H13A H 0.9852 0.4383 0.5526 0.047 Uiso 1 1 calc R . .
C14 C 0.9670(5) 0.5248(5) 0.6454(5) 0.0386(16) Uani 1 1 d . . .
C15 C 0.9046(6) 0.5343(5) 0.6863(5) 0.0437(17) Uani 1 1 d . . .
H15A H 0.9259 0.5937 0.7308 0.052 Uiso 1 1 calc R . .
C16 C 0.8090(5) 0.4551(4) 0.6617(5) 0.0387(16) Uani 1 1 d . . .
H16A H 0.7649 0.4585 0.6904 0.046 Uiso 1 1 calc R . .
C17 C 0.2967(5) -0.0879(4) 0.3106(4) 0.0320(14) Uani 1 1 d . . .
H17A H 0.3114 -0.1355 0.2841 0.038 Uiso 1 1 calc R . .
C18 C 0.2214(5) -0.0013(4) 0.3297(5) 0.0341(15) Uani 1 1 d . . .
H18A H 0.1723 0.0227 0.3188 0.041 Uiso 1 1 calc R . .
C19 C 0.1248(5) -0.1336(4) 0.1736(4) 0.0337(15) Uani 1 1 d . . .
C20 C 0.1459(5) -0.1708(5) 0.1032(5) 0.0416(17) Uani 1 1 d . . .
H20A H 0.2165 -0.1605 0.1160 0.050 Uiso 1 1 calc R . .
C21 C 0.0624(6) -0.2228(5) 0.0145(5) 0.0475(18) Uani 1 1 d . . .
H21A H 0.0745 -0.2492 -0.0351 0.057 Uiso 1 1 calc R . .
C22 C -0.0386(6) -0.2363(5) -0.0018(5) 0.0436(17) Uani 1 1 d . . .
C23 C -0.0589(6) -0.2010(6) 0.0675(5) 0.054(2) Uani 1 1 d . . .
H23A H -0.1298 -0.2120 0.0542 0.065 Uiso 1 1 calc R . .
C24 C 0.0238(5) -0.1487(5) 0.1578(5) 0.0443(18) Uani 1 1 d . . .
H24A H 0.0106 -0.1242 0.2073 0.053 Uiso 1 1 calc R . .
C25 C 0.1750(14) 0.1531(12) 0.5598(15) 0.057(4) Uani 0.50 1 d P A 1
H25A H 0.0991 0.1126 0.5413 0.086 Uiso 0.50 1 calc PR A 1
H25B H 0.1827 0.2076 0.5444 0.086 Uiso 0.50 1 calc PR A 1
H25C H 0.2180 0.1748 0.6269 0.086 Uiso 0.50 1 calc PR A 1
C26 C 0.318(2) 0.2973(17) 0.452(2) 0.088(7) Uani 0.50 1 d P B 1
H26A H 0.3060 0.3115 0.3968 0.132 Uiso 0.50 1 calc PR B 1
H26B H 0.3807 0.3519 0.5063 0.132 Uiso 0.50 1 calc PR B 1
H26C H 0.2540 0.2831 0.4618 0.132 Uiso 0.50 1 calc PR B 1
C25' C 0.1330(13) 0.1249(13) 0.4846(17) 0.059(5) Uani 0.50 1 d P A 2
H25D H 0.0702 0.0821 0.4875 0.089 Uiso 0.50 1 calc PR A 2
H25E H 0.1123 0.1202 0.4208 0.089 Uiso 0.50 1 calc PR A 2
H25F H 0.1596 0.1897 0.5264 0.089 Uiso 0.50 1 calc PR A 2
C26' C 0.2517(19) 0.2398(19) 0.3991(18) 0.088(7) Uani 0.50 1 d P B 2
H26D H 0.2679 0.2736 0.3608 0.133 Uiso 0.50 1 calc PR B 2
H26E H 0.2453 0.2788 0.4484 0.133 Uiso 0.50 1 calc PR B 2
H26F H 0.1836 0.1807 0.3602 0.133 Uiso 0.50 1 calc PR B 2
C27 C 0.4465(5) -0.0106(4) 0.6615(4) 0.0304(14) Uani 1 1 d . . .
H27A H 0.4716 -0.0543 0.6691 0.036 Uiso 1 1 calc R . .
C28 C 0.0016(5) 0.2488(5) 0.5508(5) 0.0376(16) Uani 1 1 d . . .
C29 C 0.0034(6) 0.2575(5) 0.4708(5) 0.0432(17) Uani 1 1 d . . .
H29A H -0.0542 0.2121 0.4115 0.052 Uiso 1 1 calc R . .
C30 C 0.0898(6) 0.3332(5) 0.4781(6) 0.0468(18) Uani 1 1 d . . .
H30A H 0.0917 0.3382 0.4232 0.056 Uiso 1 1 calc R . .
C31 C 0.1725(6) 0.4008(5) 0.5631(6) 0.051(2) Uani 1 1 d . . .
C32 C 0.1701(6) 0.3922(5) 0.6417(6) 0.054(2) Uani 1 1 d . . .
H32A H 0.2264 0.4393 0.7009 0.065 Uiso 1 1 calc R . .
C33 C 0.0857(6) 0.3149(5) 0.6360(6) 0.053(2) Uani 1 1 d . . .
H33A H 0.0865 0.3081 0.6911 0.064 Uiso 1 1 calc R . .
C34 C 0.2665(7) 0.4849(6) 0.5696(8) 0.073(3) Uani 1 1 d . . .
H34A H 0.3180 0.5261 0.6350 0.110 Uiso 1 1 calc R . .
H34B H 0.2389 0.5204 0.5393 0.110 Uiso 1 1 calc R . .
H34C H 0.3027 0.4620 0.5385 0.110 Uiso 1 1 calc R . .
C35 C 0.2327(7) 0.6177(5) 1.0748(5) 0.0522(19) Uani 1 1 d . . .
C36 C 0.2071(6) 0.6335(6) 0.9952(6) 0.055(2) Uani 1 1 d . . .
H36A H 0.2450 0.6946 0.9981 0.066 Uiso 1 1 calc R . .
C37 C 0.1264(7) 0.5607(6) 0.9111(6) 0.063(2) Uani 1 1 d . . .
H37A H 0.1103 0.5727 0.8567 0.075 Uiso 1 1 calc R . .
C38 C 0.0684(7) 0.4709(5) 0.9036(5) 0.058(2) Uani 1 1 d . . .
C39 C 0.0880(10) 0.4598(7) 0.9850(7) 0.103(4) Uani 1 1 d . . .
H39A H 0.0433 0.4013 0.9833 0.123 Uiso 1 1 calc R . .
C40 C 0.1709(10) 0.5312(7) 1.0705(7) 0.092(4) Uani 1 1 d . . .
H40A H 0.1846 0.5200 1.1254 0.110 Uiso 1 1 calc R . .
C41 C -0.0201(8) 0.3899(7) 0.8111(6) 0.079(3) Uani 1 1 d . . .
H41A H -0.0501 0.3325 0.8211 0.118 Uiso 1 1 calc R . .
H41B H 0.0101 0.3799 0.7684 0.118 Uiso 1 1 calc R . .
H41C H -0.0771 0.4053 0.7844 0.118 Uiso 1 1 calc R . .
C42 C 0.5058(6) 0.2583(5) 0.2264(5) 0.0498(19) Uani 1 1 d . . .
C43 C 0.4241(8) 0.2645(8) 0.1663(8) 0.086(3) Uani 1 1 d . . .
H43A H 0.3611 0.2527 0.1733 0.103 Uiso 1 1 calc R . .
C44 C 0.4344(10) 0.2885(10) 0.0937(9) 0.103(4) Uani 1 1 d . . .
H44A H 0.3743 0.2847 0.0465 0.123 Uiso 1 1 calc R . .
C45 C 0.5290(9) 0.3172(9) 0.0900(8) 0.085(3) Uani 1 1 d . . .
C46 C 0.5430(13) 0.3503(13) 0.0132(11) 0.138(6) Uani 1 1 d . . .
H46A H 0.6159 0.3675 0.0210 0.207 Uiso 1 1 calc R . .
H46B H 0.5317 0.4051 0.0184 0.207 Uiso 1 1 calc R . .
H46C H 0.4901 0.2991 -0.0481 0.207 Uiso 1 1 calc R . .
C47 C 0.6116(8) 0.3133(7) 0.1524(7) 0.071(3) Uani 1 1 d . . .
H47A H 0.6770 0.3311 0.1485 0.085 Uiso 1 1 calc R . .
C48 C 0.6021(6) 0.2843(6) 0.2205(6) 0.057(2) Uani 1 1 d . . .
H48A H 0.6602 0.2818 0.2634 0.069 Uiso 1 1 calc R . .
O1 O 0.2802(6) -0.1472(5) 0.9805(5) 0.087(2) Uani 1 1 d . . .
O2 O 0.3783(6) 0.0002(5) 1.0766(5) 0.085(2) Uani 1 1 d . . .
O3 O 1.1243(4) 0.6024(4) 0.6359(5) 0.0692(17) Uani 1 1 d . . .
O4 O 1.0969(5) 0.6805(4) 0.7384(5) 0.090(2) Uani 1 1 d . . .
O5 O -0.1151(6) -0.3377(6) -0.1543(5) 0.107(3) Uani 1 1 d . . .
O6 O -0.2139(6) -0.2991(6) -0.1102(5) 0.112(3) Uani 1 1 d . . .
O7 O 0.4203(4) 0.2697(3) 0.6385(3) 0.0471(12) Uani 1 1 d . . .
H7B H 0.4426 0.2584 0.6937 0.071 Uiso 1 1 d R . .
H7C H 0.3630 0.2845 0.6320 0.071 Uiso 1 1 d R . .
O8 O 0.3350(4) 0.2201(3) 0.4388(4) 0.0479(12) Uani 1 1 d . . .
H8B H 0.2813 0.1769 0.3880 0.072 Uiso 0.50 1 d PR B 1
H8C H 0.3350 0.1907 0.3899 0.072 Uiso 0.50 1 d PR B 2
O9 O 0.2122(4) 0.1007(3) 0.5111(3) 0.0447(12) Uani 1 1 d . . .
H9B H 0.1998 0.0538 0.5258 0.067 Uiso 0.50 1 d PR A 1
H9C H 0.1801 0.0429 0.4747 0.067 Uiso 0.50 1 d PR A 2
S1 S -0.10797(14) 0.15127(12) 0.54133(15) 0.0492(5) Uani 1 1 d . . .
S2 S 0.33911(17) 0.70790(15) 1.18228(14) 0.0577(6) Uani 1 1 d . . .
S3 S 0.49219(18) 0.22144(17) 0.31456(16) 0.0590(6) Uani 1 1 d . . .
O10 O -0.2004(4) 0.1290(4) 0.4586(4) 0.0643(15) Uani 1 1 d . . .
O11 O -0.0791(5) 0.0763(4) 0.5341(6) 0.086(2) Uani 1 1 d . . .
O12 O -0.1179(4) 0.1823(4) 0.6246(4) 0.0581(14) Uani 1 1 d . . .
O13 O 0.4212(8) 0.6839(8) 1.2020(6) 0.187(7) Uani 1 1 d . . .
O14 O 0.3670(5) 0.7957(4) 1.1731(5) 0.088(2) Uani 1 1 d . . .
O15 O 0.2970(6) 0.7120(5) 1.2463(5) 0.101(2) Uani 1 1 d . . .
O16 O 0.5838(5) 0.2133(4) 0.3616(4) 0.0705(17) Uani 1 1 d . . .
O17 O 0.3980(6) 0.1258(6) 0.2658(6) 0.115(3) Uani 1 1 d . . .
O18 O 0.4750(9) 0.2860(7) 0.3696(6) 0.123(3) Uani 1 1 d . . .
O19 O 0.3918(17) 0.4548(16) 0.3446(15) 0.157(8) Uiso 0.50 1 d PD . .
H19 H 0.4150 0.4696 0.3081 0.235 Uiso 0.50 1 calc PR . .
C49 C 0.4762(14) 0.4497(13) 0.4199(12) 0.069(5) Uiso 0.50 1 d PD . .
H49A H 0.5458 0.4810 0.4206 0.103 Uiso 0.50 1 calc PR . .
H49B H 0.4559 0.3836 0.4079 0.103 Uiso 0.50 1 calc PR . .
H49C H 0.4819 0.4811 0.4802 0.103 Uiso 0.50 1 calc PR . .
O20 O 0.1914(9) 0.0777(8) 0.1550(7) 0.029(3) Uiso 0.33 1 d PD . .
H20 H 0.1742 0.1196 0.1686 0.044 Uiso 0.33 1 calc PR . .
C50 C 0.1630(15) 0.0443(12) 0.0576(10) 0.029(4) Uiso 0.33 1 d PD . .
H50A H 0.1254 0.0748 0.0284 0.043 Uiso 0.33 1 calc PR . .
H50B H 0.1157 -0.0241 0.0278 0.043 Uiso 0.33 1 calc PR . .
H50C H 0.2285 0.0594 0.0505 0.043 Uiso 0.33 1 calc PR . .
O21 O 0.0438(12) 0.0648(10) 0.2139(10) 0.045(3) Uiso 0.33 1 d PD . .
H21 H 0.1068 0.0923 0.2577 0.068 Uiso 0.33 1 calc PR . .
C51 C 0.002(2) 0.1344(19) 0.210(2) 0.077(8) Uiso 0.33 1 d PD . .
H51A H 0.0615 0.1982 0.2529 0.116 Uiso 0.33 1 calc PR . .
H51B H -0.0550 0.1192 0.2286 0.116 Uiso 0.33 1 calc PR . .
H51C H -0.0260 0.1309 0.1468 0.116 Uiso 0.33 1 calc PR . .
O22 O 0.576(3) 0.482(2) -0.115(2) 0.096(9) Uiso 0.25 1 d P . .
H22A H 0.4922 0.4536 -0.1448 0.144 Uiso 0.25 1 d PR . .
H22B H 0.6183 0.5116 -0.1439 0.144 Uiso 0.25 1 d PR . .
O23 O 0.285(2) 0.1804(18) 0.7988(17) 0.071(6) Uiso 0.25 1 d P . .
H23B H 0.2240 0.1177 0.7706 0.106 Uiso 0.25 1 d PR . .
H23C H 0.2855 0.2274 0.8492 0.106 Uiso 0.25 1 d PR . .
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
N9 Ni1 N9 180.000(2) . 2_656 ?
N9 Ni1 N5 89.83(19) . . ?
N9 Ni1 N5 90.17(19) 2_656 . ?
N9 Ni1 N5 90.17(19) . 2_656 ?
N9 Ni1 N5 89.83(19) 2_656 2_656 ?
N5 Ni1 N5 179.999(2) . 2_656 ?
N9 Ni1 N1 90.23(19) . . ?
N9 Ni1 N1 89.77(19) 2_656 . ?
N5 Ni1 N1 89.40(18) . . ?
N5 Ni1 N1 90.60(18) 2_656 . ?
N9 Ni1 N1 89.77(19) . 2_656 ?
N9 Ni1 N1 90.23(19) 2_656 2_656 ?
N5 Ni1 N1 90.60(18) . 2_656 ?
N5 Ni1 N1 89.40(18) 2_656 2_656 ?
N1 Ni1 N1 180.000(1) . 2_656 ?
N10 Ni2 N6 91.18(19) . . ?
N10 Ni2 N2 91.60(19) . . ?
N6 Ni2 N2 89.9(2) . . ?
N10 Ni2 O9 88.88(19) . . ?
N6 Ni2 O9 179.8(2) . . ?
N2 Ni2 O9 89.93(19) . . ?
N10 Ni2 O7 177.62(19) . . ?
N6 Ni2 O7 90.11(19) . . ?
N2 Ni2 O7 90.4(2) . . ?
O9 Ni2 O7 89.84(18) . . ?
N10 Ni2 O8 88.9(2) . . ?
N6 Ni2 O8 89.5(2) . . ?
N2 Ni2 O8 179.2(2) . . ?
O9 Ni2 O8 90.71(19) . . ?
O7 Ni2 O8 89.1(2) . . ?
C27 N1 N2 106.6(5) . . ?
C27 N1 Ni1 128.8(4) . . ?
N2 N1 Ni1 124.7(4) . . ?
C2 N2 N1 107.9(5) . . ?
C2 N2 Ni2 127.2(4) . . ?
N1 N2 Ni2 124.7(4) . . ?
C27 N3 C2 105.4(5) . . ?
C27 N3 C3 128.0(5) . . ?
C2 N3 C3 126.5(5) . . ?
O2 N4 O1 124.8(7) . . ?
O2 N4 C6 118.7(7) . . ?
O1 N4 C6 116.4(7) . . ?
C9 N5 N6 107.4(5) . . ?
C9 N5 Ni1 127.4(4) . . ?
N6 N5 Ni1 125.1(4) . . ?
C10 N6 N5 107.1(5) . . ?
C10 N6 Ni2 127.6(4) . . ?
N5 N6 Ni2 125.1(4) . . ?
C9 N7 C10 105.6(5) . . ?
C9 N7 C11 127.7(5) . . ?
C10 N7 C11 126.7(5) . . ?
O3 N8 O4 125.1(7) . . ?
O3 N8 C14 118.5(7) . . ?
O4 N8 C14 116.4(7) . . ?
C17 N9 N10 107.5(5) . . ?
C17 N9 Ni1 128.8(4) . . ?
N10 N9 Ni1 123.7(4) . . ?
C18 N10 N9 107.7(5) . . ?
C18 N10 Ni2 125.8(4) . . ?
N9 N10 Ni2 126.5(4) . . ?
C17 N11 C18 105.9(5) . . ?
C17 N11 C19 129.3(5) . . ?
C18 N11 C19 124.7(5) . . ?
O5 N12 O6 123.5(7) . . ?
O5 N12 C22 119.6(7) . . ?
O6 N12 C22 116.8(7) . . ?
N2 C2 N3 109.7(5) . . ?
C4 C3 C8 122.0(6) . . ?
C4 C3 N3 118.9(6) . . ?
C8 C3 N3 119.0(6) . . ?
C3 C4 C5 119.1(7) . . ?
C6 C5 C4 118.2(7) . . ?
C5 C6 C7 124.7(7) . . ?
C5 C6 N4 118.1(7) . . ?
C7 C6 N4 117.2(7) . . ?
C6 C7 C8 116.7(7) . . ?
C7 C8 C3 119.2(7) . . ?
N5 C9 N7 110.3(5) . . ?
N6 C10 N7 109.6(5) . . ?
C12 C11 C16 122.7(6) . . ?
C12 C11 N7 118.7(5) . . ?
C16 C11 N7 118.6(5) . . ?
C13 C12 C11 118.7(6) . . ?
C12 C13 C14 118.8(6) . . ?
C13 C14 C15 123.3(6) . . ?
C13 C14 N8 118.3(6) . . ?
C15 C14 N8 118.4(6) . . ?
C14 C15 C16 118.9(6) . . ?
C15 C16 C11 117.6(6) . . ?
N11 C17 N9 110.0(5) . . ?
N10 C18 N11 109.0(5) . . ?
C24 C19 C20 122.2(6) . . ?
C24 C19 N11 118.9(6) . . ?
C20 C19 N11 118.9(6) . . ?
C21 C20 C19 118.5(6) . . ?
C22 C21 C20 119.4(7) . . ?
C21 C22 C23 121.8(7) . . ?
C21 C22 N12 118.9(7) . . ?
C23 C22 N12 119.2(7) . . ?
C22 C23 C24 120.0(7) . . ?
C19 C24 C23 118.1(7) . . ?
N1 C27 N3 110.4(5) . . ?
C33 C28 C29 119.5(7) . . ?
C33 C28 S1 121.1(6) . . ?
C29 C28 S1 119.4(5) . . ?
C30 C29 C28 119.5(7) . . ?
C29 C30 C31 121.2(7) . . ?
C32 C31 C30 119.0(7) . . ?
C32 C31 C34 120.6(8) . . ?
C30 C31 C34 120.3(8) . . ?
C31 C32 C33 120.7(8) . . ?
C32 C33 C28 119.9(8) . . ?
C40 C35 C36 119.0(8) . . ?
C40 C35 S2 119.9(7) . . ?
C36 C35 S2 121.1(6) . . ?
C35 C36 C37 120.0(8) . . ?
C38 C37 C36 122.2(8) . . ?
C37 C38 C39 116.3(8) . . ?
C37 C38 C41 122.6(8) . . ?
C39 C38 C41 120.9(8) . . ?
C38 C39 C40 122.5(9) . . ?
C35 C40 C39 119.5(9) . . ?
C43 C42 C48 119.9(8) . . ?
C43 C42 S3 120.1(6) . . ?
C48 C42 S3 120.0(6) . . ?
C44 C43 C42 119.0(9) . . ?
C45 C44 C43 120.9(10) . . ?
C44 C45 C47 119.2(9) . . ?
C44 C45 C46 121.0(10) . . ?
C47 C45 C46 119.8(9) . . ?
C48 C47 C45 121.4(8) . . ?
C47 C48 C42 119.2(8) . . ?
C26' O8 C26 42.1(12) . . ?
C26' O8 Ni2 136.1(12) . . ?
C26 O8 Ni2 131.9(12) . . ?
C25' O9 C25 45.4(10) . . ?
C25' O9 Ni2 135.6(7) . . ?
C25 O9 Ni2 126.4(8) . . ?
O12 S1 O10 112.5(3) . . ?
O12 S1 O11 112.8(4) . . ?
O10 S1 O11 113.0(4) . . ?
O12 S1 C28 106.3(3) . . ?
O10 S1 C28 105.7(3) . . ?
O11 S1 C28 105.9(3) . . ?
O13 S2 O15 115.8(7) . . ?
O13 S2 O14 114.5(7) . . ?
O15 S2 O14 105.8(5) . . ?
O13 S2 C35 105.5(4) . . ?
O15 S2 C35 106.8(4) . . ?
O14 S2 C35 108.1(4) . . ?
O16 S3 O18 115.7(5) . . ?
O16 S3 O17 107.5(5) . . ?
O18 S3 O17 112.0(6) . . ?
O16 S3 C42 108.6(4) . . ?
O18 S3 C42 106.8(4) . . ?
O17 S3 C42 105.8(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
Ni1 N9 2.102(5) . ?
Ni1 N9 2.102(5) 2_656 ?
Ni1 N5 2.100(5) . ?
Ni1 N5 2.100(5) 2_656 ?
Ni1 N1 2.105(5) . ?
Ni1 N1 2.105(5) 2_656 ?
Ni2 N10 2.058(5) . ?
Ni2 N6 2.044(5) . ?
Ni2 N2 2.069(5) . ?
Ni2 O9 2.075(4) . ?
Ni2 O7 2.071(5) . ?
Ni2 O8 2.091(5) . ?
N1 C27 1.299(8) . ?
N1 N2 1.390(6) . ?
N2 C2 1.292(8) . ?
N3 C27 1.355(8) . ?
N3 C2 1.359(8) . ?
N3 C3 1.434(8) . ?
N4 O2 1.218(9) . ?
N4 O1 1.234(9) . ?
N4 C6 1.504(10) . ?
N5 C9 1.299(8) . ?
N5 N6 1.387(6) . ?
N6 C10 1.301(8) . ?
N7 C9 1.342(7) . ?
N7 C10 1.366(7) . ?
N7 C11 1.429(8) . ?
N8 O3 1.204(8) . ?
N8 O4 1.219(9) . ?
N8 C14 1.498(9) . ?
N9 C17 1.313(8) . ?
N9 N10 1.378(6) . ?
N10 C18 1.307(8) . ?
N11 C17 1.341(8) . ?
N11 C18 1.376(8) . ?
N11 C19 1.437(8) . ?
N12 O5 1.174(9) . ?
N12 O6 1.203(9) . ?
N12 C22 1.478(10) . ?
C3 C4 1.367(9) . ?
C3 C8 1.385(9) . ?
C4 C5 1.393(10) . ?
C5 C6 1.352(10) . ?
C6 C7 1.375(10) . ?
C7 C8 1.404(11) . ?
C11 C12 1.385(9) . ?
C11 C16 1.382(9) . ?
C12 C13 1.373(9) . ?
C13 C14 1.366(9) . ?
C14 C15 1.365(10) . ?
C15 C16 1.396(9) . ?
C19 C24 1.366(9) . ?
C19 C20 1.386(9) . ?
C20 C21 1.372(10) . ?
C21 C22 1.371(10) . ?
C22 C23 1.354(10) . ?
C23 C24 1.386(10) . ?
C25 O9 1.438(16) . ?
C26 O8 1.390(19) . ?
C25' O9 1.366(14) . ?
C26' O8 1.40(2) . ?
C28 C33 1.373(11) . ?
C28 C29 1.387(10) . ?
C28 S1 1.772(7) . ?
C29 C30 1.387(10) . ?
C30 C31 1.372(11) . ?
C31 C32 1.366(12) . ?
C31 C34 1.537(11) . ?
C32 C33 1.398(11) . ?
C35 C40 1.371(13) . ?
C35 C36 1.372(11) . ?
C35 S2 1.763(8) . ?
C36 C37 1.381(11) . ?
C37 C38 1.381(12) . ?
C38 C39 1.365(13) . ?
C38 C41 1.522(11) . ?
C39 C40 1.393(14) . ?
C42 C43 1.359(12) . ?
C42 C48 1.399(11) . ?
C42 S3 1.769(8) . ?
C43 C44 1.402(14) . ?
C44 C45 1.356(14) . ?
C45 C47 1.364(13) . ?
C45 C46 1.558(15) . ?
C47 C48 1.367(12) . ?
S1 O12 1.444(6) . ?
S1 O10 1.443(6) . ?
S1 O11 1.460(6) . ?
S2 O13 1.396(8) . ?
S2 O15 1.416(7) . ?
S2 O14 1.431(7) . ?
S3 O16 1.414(6) . ?
S3 O18 1.404(7) . ?
S3 O17 1.478(8) . ?
O19 C49 1.506(17) . ?
O20 C50 1.441(15) . ?
O21 C51 1.509(17) . ?
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
N9 Ni1 N1 C27 133.3(5) . . . . ?
N9 Ni1 N1 C27 -46.7(5) 2_656 . . . ?
N5 Ni1 N1 C27 -136.8(5) . . . . ?
N5 Ni1 N1 C27 43.2(5) 2_656 . . . ?
N1 Ni1 N1 C27 -107(32) 2_656 . . . ?
N9 Ni1 N1 N2 -47.9(4) . . . . ?
N9 Ni1 N1 N2 132.1(4) 2_656 . . . ?
N5 Ni1 N1 N2 41.9(4) . . . . ?
N5 Ni1 N1 N2 -138.1(4) 2_656 . . . ?
N1 Ni1 N1 N2 72(32) 2_656 . . . ?
C27 N1 N2 C2 1.1(6) . . . . ?
Ni1 N1 N2 C2 -177.9(4) . . . . ?
C27 N1 N2 Ni2 -175.6(4) . . . . ?
Ni1 N1 N2 Ni2 5.4(6) . . . . ?
N10 Ni2 N2 C2 -134.8(5) . . . . ?
N6 Ni2 N2 C2 134.0(5) . . . . ?
O9 Ni2 N2 C2 -46.0(5) . . . . ?
O7 Ni2 N2 C2 43.9(5) . . . . ?
O8 Ni2 N2 C2 99(14) . . . . ?
N10 Ni2 N2 N1 41.3(4) . . . . ?
N6 Ni2 N2 N1 -49.9(4) . . . . ?
O9 Ni2 N2 N1 130.2(4) . . . . ?
O7 Ni2 N2 N1 -140.0(4) . . . . ?
O8 Ni2 N2 N1 -85(14) . . . . ?
N9 Ni1 N5 C9 -139.7(5) . . . . ?
N9 Ni1 N5 C9 40.3(5) 2_656 . . . ?
N5 Ni1 N5 C9 143(20) 2_656 . . . ?
N1 Ni1 N5 C9 130.1(5) . . . . ?
N1 Ni1 N5 C9 -49.9(5) 2_656 . . . ?
N9 Ni1 N5 N6 44.7(5) . . . . ?
N9 Ni1 N5 N6 -135.3(5) 2_656 . . . ?
N5 Ni1 N5 N6 -32(20) 2_656 . . . ?
N1 Ni1 N5 N6 -45.6(5) . . . . ?
N1 Ni1 N5 N6 134.4(5) 2_656 . . . ?
C9 N5 N6 C10 -0.2(7) . . . . ?
Ni1 N5 N6 C10 176.2(4) . . . . ?
C9 N5 N6 Ni2 -175.8(4) . . . . ?
Ni1 N5 N6 Ni2 0.5(7) . . . . ?
N10 Ni2 N6 C10 140.2(6) . . . . ?
N2 Ni2 N6 C10 -128.2(6) . . . . ?
O9 Ni2 N6 C10 -110(100) . . . . ?
O7 Ni2 N6 C10 -37.8(6) . . . . ?
O8 Ni2 N6 C10 51.4(6) . . . . ?
N10 Ni2 N6 N5 -45.0(5) . . . . ?
N2 Ni2 N6 N5 46.6(5) . . . . ?
O9 Ni2 N6 N5 64(100) . . . . ?
O7 Ni2 N6 N5 137.0(5) . . . . ?
O8 Ni2 N6 N5 -133.8(5) . . . . ?
N9 Ni1 N9 C17 -17(40) 2_656 . . . ?
N5 Ni1 N9 C17 133.3(5) . . . . ?
N5 Ni1 N9 C17 -46.7(5) 2_656 . . . ?
N1 Ni1 N9 C17 -137.3(5) . . . . ?
N1 Ni1 N9 C17 42.7(5) 2_656 . . . ?
N9 Ni1 N9 N10 164(39) 2_656 . . . ?
N5 Ni1 N9 N10 -45.6(4) . . . . ?
N5 Ni1 N9 N10 134.4(4) 2_656 . . . ?
N1 Ni1 N9 N10 43.8(4) . . . . ?
N1 Ni1 N9 N10 -136.2(4) 2_656 . . . ?
C17 N9 N10 C18 0.8(6) . . . . ?
Ni1 N9 N10 C18 180.0(4) . . . . ?
C17 N9 N10 Ni2 -177.1(4) . . . . ?
Ni1 N9 N10 Ni2 2.1(6) . . . . ?
N6 Ni2 N10 C18 -133.6(5) . . . . ?
N2 Ni2 N10 C18 136.5(5) . . . . ?
O9 Ni2 N10 C18 46.6(5) . . . . ?
O7 Ni2 N10 C18 -11(5) . . . . ?
O8 Ni2 N10 C18 -44.1(5) . . . . ?
N6 Ni2 N10 N9 44.0(5) . . . . ?
N2 Ni2 N10 N9 -46.0(5) . . . . ?
O9 Ni2 N10 N9 -135.9(5) . . . . ?
O7 Ni2 N10 N9 167(5) . . . . ?
O8 Ni2 N10 N9 133.4(5) . . . . ?
N1 N2 C2 N3 -0.3(7) . . . . ?
Ni2 N2 C2 N3 176.4(4) . . . . ?
C27 N3 C2 N2 -0.6(7) . . . . ?
C3 N3 C2 N2 -176.7(6) . . . . ?
C27 N3 C3 C4 -52.5(9) . . . . ?
C2 N3 C3 C4 122.6(7) . . . . ?
C27 N3 C3 C8 130.6(7) . . . . ?
C2 N3 C3 C8 -54.2(9) . . . . ?
C8 C3 C4 C5 -1.5(11) . . . . ?
N3 C3 C4 C5 -178.2(6) . . . . ?
C3 C4 C5 C6 0.6(11) . . . . ?
C4 C5 C6 C7 -0.1(12) . . . . ?
C4 C5 C6 N4 -179.7(7) . . . . ?
O2 N4 C6 C5 174.6(8) . . . . ?
O1 N4 C6 C5 -3.3(10) . . . . ?
O2 N4 C6 C7 -5.0(11) . . . . ?
O1 N4 C6 C7 177.0(8) . . . . ?
C5 C6 C7 C8 0.5(12) . . . . ?
N4 C6 C7 C8 -179.9(7) . . . . ?
C6 C7 C8 C3 -1.3(11) . . . . ?
C4 C3 C8 C7 1.9(11) . . . . ?
N3 C3 C8 C7 178.6(7) . . . . ?
N6 N5 C9 N7 0.1(7) . . . . ?
Ni1 N5 C9 N7 -176.2(4) . . . . ?
C10 N7 C9 N5 0.0(7) . . . . ?
C11 N7 C9 N5 179.3(6) . . . . ?
N5 N6 C10 N7 0.1(7) . . . . ?
Ni2 N6 C10 N7 175.7(4) . . . . ?
C9 N7 C10 N6 -0.1(7) . . . . ?
C11 N7 C10 N6 -179.4(6) . . . . ?
C9 N7 C11 C12 37.2(9) . . . . ?
C10 N7 C11 C12 -143.7(6) . . . . ?
C9 N7 C11 C16 -141.5(6) . . . . ?
C10 N7 C11 C16 37.7(9) . . . . ?
C16 C11 C12 C13 1.7(10) . . . . ?
N7 C11 C12 C13 -176.9(6) . . . . ?
C11 C12 C13 C14 -2.2(10) . . . . ?
C12 C13 C14 C15 0.3(11) . . . . ?
C12 C13 C14 N8 179.6(6) . . . . ?
O3 N8 C14 C13 4.7(10) . . . . ?
O4 N8 C14 C13 -176.0(7) . . . . ?
O3 N8 C14 C15 -176.0(7) . . . . ?
O4 N8 C14 C15 3.3(10) . . . . ?
C13 C14 C15 C16 2.0(11) . . . . ?
N8 C14 C15 C16 -177.2(6) . . . . ?
C14 C15 C16 C11 -2.4(10) . . . . ?
C12 C11 C16 C15 0.6(10) . . . . ?
N7 C11 C16 C15 179.2(6) . . . . ?
C18 N11 C17 N9 -0.5(7) . . . . ?
C19 N11 C17 N9 -177.9(5) . . . . ?
N10 N9 C17 N11 -0.2(7) . . . . ?
Ni1 N9 C17 N11 -179.2(4) . . . . ?
N9 N10 C18 N11 -1.2(7) . . . . ?
Ni2 N10 C18 N11 176.8(4) . . . . ?
C17 N11 C18 N10 1.1(7) . . . . ?
C19 N11 C18 N10 178.6(5) . . . . ?
C17 N11 C19 C24 142.6(7) . . . . ?
C18 N11 C19 C24 -34.4(9) . . . . ?
C17 N11 C19 C20 -37.3(9) . . . . ?
C18 N11 C19 C20 145.8(6) . . . . ?
C24 C19 C20 C21 1.5(11) . . . . ?
N11 C19 C20 C21 -178.7(6) . . . . ?
C19 C20 C21 C22 0.1(11) . . . . ?
C20 C21 C22 C23 -1.1(12) . . . . ?
C20 C21 C22 N12 -177.6(7) . . . . ?
O5 N12 C22 C21 7.8(12) . . . . ?
O6 N12 C22 C21 -173.7(9) . . . . ?
O5 N12 C22 C23 -168.8(9) . . . . ?
O6 N12 C22 C23 9.7(12) . . . . ?
C21 C22 C23 C24 0.6(12) . . . . ?
N12 C22 C23 C24 177.1(7) . . . . ?
C20 C19 C24 C23 -1.9(11) . . . . ?
N11 C19 C24 C23 178.2(6) . . . . ?
C22 C23 C24 C19 0.9(12) . . . . ?
N2 N1 C27 N3 -1.5(6) . . . . ?
Ni1 N1 C27 N3 177.4(4) . . . . ?
C2 N3 C27 N1 1.4(7) . . . . ?
C3 N3 C27 N1 177.3(6) . . . . ?
C33 C28 C29 C30 -0.3(10) . . . . ?
S1 C28 C29 C30 -179.2(5) . . . . ?
C28 C29 C30 C31 -1.6(10) . . . . ?
C29 C30 C31 C32 1.1(10) . . . . ?
C29 C30 C31 C34 -179.0(6) . . . . ?
C30 C31 C32 C33 1.1(11) . . . . ?
C34 C31 C32 C33 -178.8(7) . . . . ?
C31 C32 C33 C28 -2.9(11) . . . . ?
C29 C28 C33 C32 2.5(10) . . . . ?
S1 C28 C33 C32 -178.6(5) . . . . ?
C40 C35 C36 C37 -5.6(13) . . . . ?
S2 C35 C36 C37 177.2(7) . . . . ?
C35 C36 C37 C38 0.7(13) . . . . ?
C36 C37 C38 C39 6.0(14) . . . . ?
C36 C37 C38 C41 -179.5(9) . . . . ?
C37 C38 C39 C40 -8.0(18) . . . . ?
C41 C38 C39 C40 177.4(11) . . . . ?
C36 C35 C40 C39 3.7(16) . . . . ?
S2 C35 C40 C39 -179.1(10) . . . . ?
C38 C39 C40 C35 3(2) . . . . ?
C48 C42 C43 C44 5.9(16) . . . . ?
S3 C42 C43 C44 -176.3(9) . . . . ?
C42 C43 C44 C45 -9(2) . . . . ?
C43 C44 C45 C47 7(2) . . . . ?
C43 C44 C45 C46 -175.9(13) . . . . ?
C44 C45 C47 C48 -2.3(17) . . . . ?
C46 C45 C47 C48 -179.8(11) . . . . ?
C45 C47 C48 C42 -0.1(14) . . . . ?
C43 C42 C48 C47 -1.7(13) . . . . ?
S3 C42 C48 C47 -179.5(7) . . . . ?
N10 Ni2 O8 C26' 97.5(17) . . . . ?
N6 Ni2 O8 C26' -171.3(17) . . . . ?
N2 Ni2 O8 C26' -136(14) . . . . ?
O9 Ni2 O8 C26' 8.6(17) . . . . ?
O7 Ni2 O8 C26' -81.2(17) . . . . ?
N10 Ni2 O8 C26 157.1(16) . . . . ?
N6 Ni2 O8 C26 -111.7(16) . . . . ?
N2 Ni2 O8 C26 -77(14) . . . . ?
O9 Ni2 O8 C26 68.2(16) . . . . ?
O7 Ni2 O8 C26 -21.6(16) . . . . ?
N10 Ni2 O9 C25' -107.2(16) . . . . ?
N6 Ni2 O9 C25' 143(100) . . . . ?
N2 Ni2 O9 C25' 161.2(16) . . . . ?
O7 Ni2 O9 C25' 70.8(16) . . . . ?
O8 Ni2 O9 C25' -18.4(16) . . . . ?
N10 Ni2 O9 C25 -167.6(11) . . . . ?
N6 Ni2 O9 C25 83(100) . . . . ?
N2 Ni2 O9 C25 100.8(11) . . . . ?
O7 Ni2 O9 C25 10.4(11) . . . . ?
O8 Ni2 O9 C25 -78.7(12) . . . . ?
C33 C28 S1 O12 29.3(7) . . . . ?
C29 C28 S1 O12 -151.8(5) . . . . ?
C33 C28 S1 O10 149.1(6) . . . . ?
C29 C28 S1 O10 -32.0(6) . . . . ?
C33 C28 S1 O11 -90.8(7) . . . . ?
C29 C28 S1 O11 88.1(6) . . . . ?
C40 C35 S2 O13 75.0(11) . . . . ?
C36 C35 S2 O13 -107.9(10) . . . . ?
C40 C35 S2 O15 -48.7(10) . . . . ?
C36 C35 S2 O15 128.4(8) . . . . ?
C40 C35 S2 O14 -162.1(8) . . . . ?
C36 C35 S2 O14 15.1(8) . . . . ?
C43 C42 S3 O16 175.0(8) . . . . ?
C48 C42 S3 O16 -7.2(8) . . . . ?
C43 C42 S3 O18 -59.7(10) . . . . ?
C48 C42 S3 O18 118.1(8) . . . . ?
C43 C42 S3 O17 59.8(9) . . . . ?
C48 C42 S3 O17 -122.4(8) . . . . ?
