#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:16:56 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179320 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321793.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_4321793
loop_
_publ_author_name
'Thorsten Glaser'
'Frank Kesting'
'Thomas Beissel'
'Eckhard Bill'
'Thomas Weyhermüller'
'Wolfram Meyer-Klaucke'
'Karl Wieghardt'
_publ_section_title
;
 Spin-Dependent Delocalization in Three Isostructural Complexes
 [LFeNiFeL]2+/3+/4+ (L =
 1,4,7-(4-tert-Butyl-2-mercaptobenzyl)-1,4,7-triazacyclononane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              722
_journal_page_last               732
_journal_paper_doi               10.1021/ic9811289
_journal_volume                  38
_journal_year                    1999
_chemical_formula_structural     '[C78 H108 Fe2 N6 Ni S6]2+, 2 ClO4-, 5 CH3CN'
_chemical_formula_sum            'C88 H123 Cl2 Fe2 N11 Ni O8 S6'
_chemical_formula_weight         1896.64
_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
_cell_angle_alpha                114.47(3)
_cell_angle_beta                 97.67(3)
_cell_angle_gamma                90.34(3)
_cell_formula_units_Z            1
_cell_length_a                   13.065(2)
_cell_length_b                   13.626(3)
_cell_length_c                   14.043(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      15.80
_cell_volume                     2249.9(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       2θ/ω-scan
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10623
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        'not observed'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       'opaque block '
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         10205
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_obs          0.0545
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+7.7126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1506
_refine_ls_wR_factor_obs         0.1402
_reflns_number_observed          8136
_reflns_number_total             10205
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9811289_1.cif
_cod_data_source_block           1*
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+7.7126P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+7.7126P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2249.9(9)
_cod_database_code               4321793
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.5000 0.5000 0.5000 0.01137(14) Uani 1 d S .
Fe Fe 0.57052(4) 0.33457(4) 0.29932(4) 0.01169(12) Uani 1 d . .
S1 S 0.45734(6) 0.46269(7) 0.32025(6) 0.0127(2) Uani 1 d . .
S3 S 0.66299(6) 0.46609(6) 0.44245(6) 0.0123(2) Uani 1 d . .
S2 S 0.49045(6) 0.31022(6) 0.42036(6) 0.0128(2) Uani 1 d . .
N1 N 0.4821(2) 0.2215(2) 0.1687(2) 0.0152(6) Uani 1 d . .
N2 N 0.6683(2) 0.2157(2) 0.2858(2) 0.0155(6) Uani 1 d . .
N3 N 0.6480(2) 0.3627(2) 0.1954(2) 0.0147(6) Uani 1 d . .
C1 C 0.5317(3) 0.1147(3) 0.1389(3) 0.0185(7) Uani 1 d . .
H1A H 0.4770(3) 0.0551(3) 0.1127(3) 0.022 Uiso 1 calc R .
H1B H 0.5727(3) 0.1034(3) 0.0812(3) 0.022 Uiso 1 calc R .
C2 C 0.6011(3) 0.1128(3) 0.2328(3) 0.0174(7) Uani 1 d . .
H2A H 0.5587(3) 0.1055(3) 0.2832(3) 0.021 Uiso 1 calc R .
H2B H 0.6446(3) 0.0504(3) 0.2093(3) 0.021 Uiso 1 calc R .
C3 C 0.7464(3) 0.2185(3) 0.2165(3) 0.0183(7) Uani 1 d . .
H3A H 0.7255(3) 0.1620(3) 0.1439(3) 0.022 Uiso 1 calc R .
H3B H 0.8150(3) 0.2027(3) 0.2443(3) 0.022 Uiso 1 calc R .
C4 C 0.7542(3) 0.3281(3) 0.2134(3) 0.0170(7) Uani 1 d . .
H4A H 0.7925(3) 0.3816(3) 0.2811(3) 0.020 Uiso 1 calc R .
H4B H 0.7925(3) 0.3237(3) 0.1557(3) 0.020 Uiso 1 calc R .
C5 C 0.5963(3) 0.2940(3) 0.0841(3) 0.0188(7) Uani 1 d . .
H5A H 0.6350(3) 0.2289(3) 0.0524(3) 0.023 Uiso 1 calc R .
H5B H 0.5969(3) 0.3354(3) 0.0405(3) 0.023 Uiso 1 calc R .
C6 C 0.4855(3) 0.2605(3) 0.0845(3) 0.0175(7) Uani 1 d . .
H6A H 0.4422(3) 0.3229(3) 0.0975(3) 0.021 Uiso 1 calc R .
H6B H 0.4575(3) 0.2023(3) 0.0147(3) 0.021 Uiso 1 calc R .
C7 C 0.3723(3) 0.2009(3) 0.1777(3) 0.0176(7) Uani 1 d . .
H7A H 0.3727(3) 0.1728(3) 0.2325(3) 0.021 Uiso 1 calc R .
H7B H 0.3402(3) 0.1426(3) 0.1097(3) 0.021 Uiso 1 calc R .
C8 C 0.3031(3) 0.2940(3) 0.2043(3) 0.0173(7) Uani 1 d . .
C9 C 0.3291(3) 0.4032(3) 0.2689(3) 0.0152(6) Uani 1 d . .
C10 C 0.2519(3) 0.4777(3) 0.2908(3) 0.0174(7) Uani 1 d . .
H10 H 0.2715(3) 0.5520(3) 0.3336(3) 0.021 Uiso 1 calc R .
C11 C 0.1474(3) 0.4460(3) 0.2516(3) 0.0217(8) Uani 1 d . .
C12 C 0.1223(3) 0.3365(3) 0.1863(3) 0.0279(9) Uani 1 d . .
H12 H 0.0520(3) 0.3121(3) 0.1577(3) 0.033 Uiso 1 calc R .
C13 C 0.1982(3) 0.2633(3) 0.1627(3) 0.0240(8) Uani 1 d . .
H13 H 0.1787(3) 0.1897(3) 0.1169(3) 0.029 Uiso 1 calc R .
C14 C 0.0619(3) 0.5245(3) 0.2788(3) 0.0257(8) Uani 1 d . .
C15 C 0.1050(3) 0.6421(4) 0.3359(4) 0.0359(11) Uani 1 d . .
H15A H 0.0477(3) 0.6896(4) 0.3518(4) 0.054 Uiso 1 calc R .
H15B H 0.1459(3) 0.6595(4) 0.2906(4) 0.054 Uiso 1 calc R .
H15C H 0.1492(3) 0.6527(4) 0.4020(4) 0.054 Uiso 1 calc R .
C16 C -0.0101(3) 0.5108(4) 0.1776(4) 0.0355(10) Uani 1 d . .
H16A H -0.0647(3) 0.5616(4) 0.1961(4) 0.053 Uiso 1 calc R .
H16B H -0.0416(3) 0.4367(4) 0.1423(4) 0.053 Uiso 1 calc R .
H16C H 0.0299(3) 0.5254(4) 0.1301(4) 0.053 Uiso 1 calc R .
C17 C 0.0007(3) 0.4994(4) 0.3532(4) 0.0348(10) Uani 1 d . .
H17A H -0.0549(3) 0.5488(4) 0.3720(4) 0.052 Uiso 1 calc R .
H17B H 0.0472(3) 0.5086(4) 0.4175(4) 0.052 Uiso 1 calc R .
H17C H -0.0293(3) 0.4247(4) 0.3174(4) 0.052 Uiso 1 calc R .
C18 C 0.7281(3) 0.2211(3) 0.3865(3) 0.0164(7) Uani 1 d . .
H18A H 0.7694(3) 0.2912(3) 0.4216(3) 0.020 Uiso 1 calc R .
H18B H 0.7775(3) 0.1636(3) 0.3681(3) 0.020 Uiso 1 calc R .
C19 C 0.6671(3) 0.2096(3) 0.4659(3) 0.0161(7) Uani 1 d . .
C20 C 0.5710(3) 0.2498(3) 0.4905(3) 0.0145(6) Uani 1 d . .
C21 C 0.5269(3) 0.2355(3) 0.5700(3) 0.0168(7) Uani 1 d . .
H21 H 0.4617(3) 0.2634(3) 0.5854(3) 0.020 Uiso 1 calc R .
C22 C 0.5754(3) 0.1816(3) 0.6271(3) 0.0180(7) Uani 1 d . .
C23 C 0.6710(3) 0.1423(3) 0.6024(3) 0.0210(7) Uani 1 d . .
H23 H 0.7068(3) 0.1058(3) 0.6402(3) 0.025 Uiso 1 calc R .
C24 C 0.7148(3) 0.1554(3) 0.5234(3) 0.0198(7) Uani 1 d . .
H24 H 0.7797(3) 0.1265(3) 0.5078(3) 0.024 Uiso 1 calc R .
C25 C 0.5204(3) 0.1644(3) 0.7087(3) 0.0209(7) Uani 1 d . .
C26 C 0.4965(4) 0.2735(3) 0.7923(3) 0.0294(9) Uani 1 d . .
H26A H 0.4612(4) 0.2619(3) 0.8444(3) 0.044 Uiso 1 calc R .
H26B H 0.4518(4) 0.3108(3) 0.7581(3) 0.044 Uiso 1 calc R .
H26C H 0.5613(4) 0.3178(3) 0.8278(3) 0.044 Uiso 1 calc R .
C27 C 0.5852(4) 0.1059(4) 0.7660(4) 0.0333(10) Uani 1 d . .
H27A H 0.5466(4) 0.0968(4) 0.8173(4) 0.050 Uiso 1 calc R .
H27B H 0.6504(4) 0.1487(4) 0.8029(4) 0.050 Uiso 1 calc R .
H27C H 0.6000(4) 0.0348(4) 0.7142(4) 0.050 Uiso 1 calc R .
C28 C 0.4188(3) 0.0952(4) 0.6517(4) 0.0302(9) Uani 1 d . .
H28A H 0.3825(3) 0.0834(4) 0.7032(4) 0.045 Uiso 1 calc R .
H28B H 0.4343(3) 0.0254(4) 0.5983(4) 0.045 Uiso 1 calc R .
H28C H 0.3748(3) 0.1327(4) 0.6172(4) 0.045 Uiso 1 calc R .
C29 C 0.6544(3) 0.4759(3) 0.2063(3) 0.0164(7) Uani 1 d . .
H29A H 0.5829(3) 0.4968(3) 0.1950(3) 0.020 Uiso 1 calc R .
H29B H 0.6892(3) 0.4768(3) 0.1482(3) 0.020 Uiso 1 calc R .
C30 C 0.7093(3) 0.5625(3) 0.3089(3) 0.0157(7) Uani 1 d . .
C31 C 0.7139(2) 0.5686(3) 0.4112(3) 0.0143(6) Uani 1 d . .
C32 C 0.7678(3) 0.6567(3) 0.4969(3) 0.0163(7) Uani 1 d . .
H32 H 0.7717(3) 0.6587(3) 0.5657(3) 0.020 Uiso 1 calc R .
C33 C 0.8164(3) 0.7425(3) 0.4852(3) 0.0173(7) Uani 1 d . .
C34 C 0.8091(3) 0.7369(3) 0.3841(3) 0.0195(7) Uani 1 d . .
H34 H 0.8399(3) 0.7940(3) 0.3732(3) 0.023 Uiso 1 calc R .
C35 C 0.7574(3) 0.6493(3) 0.2985(3) 0.0175(7) Uani 1 d . .
H35 H 0.7544(3) 0.6476(3) 0.2299(3) 0.021 Uiso 1 calc R .
C36 C 0.8750(3) 0.8364(3) 0.5825(3) 0.0224(8) Uani 1 d . .
C37 C 0.8005(4) 0.8885(3) 0.6618(4) 0.0342(10) Uani 1 d . .
H37A H 0.7433(4) 0.9159(3) 0.6291(4) 0.051 Uiso 1 calc R .
H37B H 0.8374(4) 0.9485(3) 0.7244(4) 0.051 Uiso 1 calc R .
H37C H 0.7729(4) 0.8347(3) 0.6828(4) 0.051 Uiso 1 calc R .
C38 C 0.9645(3) 0.7934(4) 0.6330(4) 0.0342(10) Uani 1 d . .
H38A H 1.0120(3) 0.7601(4) 0.5818(4) 0.051 Uiso 1 calc R .
H38B H 0.9371(3) 0.7394(4) 0.6539(4) 0.051 Uiso 1 calc R .
H38C H 1.0017(3) 0.8533(4) 0.6955(4) 0.051 Uiso 1 calc R .
C39 C 0.9203(4) 0.9227(4) 0.5526(4) 0.0372(11) Uani 1 d . .
H39A H 0.9682(4) 0.8899(4) 0.5017(4) 0.056 Uiso 1 calc R .
H39B H 0.9575(4) 0.9812(4) 0.6163(4) 0.056 Uiso 1 calc R .
H39C H 0.8640(4) 0.9519(4) 0.5208(4) 0.056 Uiso 1 calc R .
Cl1 Cl 0.81629(8) -0.10965(9) 0.16769(10) 0.0366(3) Uani 1 d . .
O1 O 0.7136(3) -0.1297(3) 0.1110(3) 0.0607(12) Uani 1 d . .
O2 O 0.8146(4) -0.0309(5) 0.2735(5) 0.118(3) Uani 1 d . .
O3 O 0.8498(5) -0.2025(4) 0.1794(5) 0.088(2) Uani 1 d . .
O4 O 0.8854(5) -0.0769(8) 0.1209(7) 0.155(4) Uani 1 d . .
N40 N 0.7976(8) 0.3347(9) -0.0373(8) 0.054(2) Uiso 0.50 d P .
C40 C 0.8457(7) 0.2783(7) -0.0956(7) 0.033(2) Uiso 0.50 d P .
C41 C 0.9078(8) 0.2062(8) -0.1683(8) 0.040(2) Uiso 0.50 d P .
C51X C 0.9520(6) 0.0447(12) 0.0041(11) 0.068(4) Uiso 0.50 d PD .
C50X C 0.8422(5) 0.0516(8) -0.0217(8) 0.039(2) Uiso 0.50 d PD .
N50 N 0.7577(5) 0.0606(5) -0.0424(5) 0.077(2) Uiso 1 d D .
C50Y C 0.8189(13) 0.1143(15) -0.0517(17) 0.111(6) Uiso 0.50 d PD .
C51Y C 0.8943(14) 0.1710(17) -0.0812(18) 0.115(7) Uiso 0.50 d PD .
N60X N 0.5549(5) 0.5190(7) -0.0150(7) 0.044(2) Uiso 0.50 d PD .
C60X C 0.6366(5) 0.5459(7) -0.0150(7) 0.029(2) Uiso 0.50 d PD .
C61X C 0.7425(6) 0.5809(7) -0.0125(7) 0.029(2) Uiso 0.50 d PD .
C61Y C 0.6975(10) 0.5646(8) -0.0220(9) 0.045(2) Uiso 0.50 d PD .
C60Y C 0.7524(7) 0.4708(7) -0.0282(8) 0.038(2) Uiso 0.50 d PD .
N60Y N 0.7842(8) 0.3921(7) -0.0340(9) 0.059(3) Uiso 0.50 d PD .
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'
Fe Fe 0.3463 0.8444 '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
S1 Ni S1 180.0 . 2_666 ?
S1 Ni S2 78.12(4) . . ?
S1 Ni S2 101.88(4) 2_666 . ?
S1 Ni S2 101.88(4) . 2_666 ?
S1 Ni S2 78.12(4) 2_666 2_666 ?
S2 Ni S2 180.0 . 2_666 ?
S1 Ni S3 101.44(4) . 2_666 ?
S1 Ni S3 78.56(4) 2_666 2_666 ?
S2 Ni S3 101.35(4) . 2_666 ?
S2 Ni S3 78.65(4) 2_666 2_666 ?
S1 Ni S3 78.56(4) . . ?
S1 Ni S3 101.44(4) 2_666 . ?
S2 Ni S3 78.65(4) . . ?
S2 Ni S3 101.35(4) 2_666 . ?
S3 Ni S3 180.0 2_666 . ?
N2 Fe N1 85.83(12) . . ?
N2 Fe N3 86.07(12) . . ?
N1 Fe N3 85.69(12) . . ?
N2 Fe S2 94.17(9) . . ?
N1 Fe S2 97.20(9) . . ?
N3 Fe S2 177.11(9) . . ?
N2 Fe S1 176.57(9) . . ?
N1 Fe S1 94.07(9) . . ?
N3 Fe S1 97.34(9) . . ?
S2 Fe S1 82.44(4) . . ?
N2 Fe S3 97.12(9) . . ?
N1 Fe S3 176.98(9) . . ?
N3 Fe S3 93.86(9) . . ?
S2 Fe S3 83.25(4) . . ?
S1 Fe S3 83.02(4) . . ?
C9 S1 Fe 110.61(12) . . ?
C9 S1 Ni 111.71(12) . . ?
Fe S1 Ni 83.38(4) . . ?
C31 S3 Fe 111.46(12) . . ?
C31 S3 Ni 113.79(11) . . ?
Fe S3 Ni 83.02(4) . . ?
C20 S2 Fe 111.44(12) . . ?
C20 S2 Ni 114.89(12) . . ?
Fe S2 Ni 83.35(4) . . ?
C6 N1 C7 109.8(3) . . ?
C6 N1 C1 109.9(3) . . ?
C7 N1 C1 106.7(3) . . ?
C6 N1 Fe 104.9(2) . . ?
C7 N1 Fe 117.0(2) . . ?
C1 N1 Fe 108.5(2) . . ?
C18 N2 C2 109.5(3) . . ?
C18 N2 C3 107.0(3) . . ?
C2 N2 C3 110.3(3) . . ?
C18 N2 Fe 116.4(2) . . ?
C2 N2 Fe 105.0(2) . . ?
C3 N2 Fe 108.6(2) . . ?
C29 N3 C4 109.7(3) . . ?
C29 N3 C5 106.6(3) . . ?
C4 N3 C5 110.3(3) . . ?
C29 N3 Fe 116.4(2) . . ?
C4 N3 Fe 104.6(2) . . ?
C5 N3 Fe 109.1(2) . . ?
C2 C1 N1 110.8(3) . . ?
N2 C2 C1 108.9(3) . . ?
N2 C3 C4 110.9(3) . . ?
N3 C4 C3 109.2(3) . . ?
N3 C5 C6 110.3(3) . . ?
N1 C6 C5 109.8(3) . . ?
N1 C7 C8 118.1(3) . . ?
C9 C8 C13 117.2(3) . . ?
C9 C8 C7 128.5(3) . . ?
C13 C8 C7 114.2(3) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 S1 125.2(3) . . ?
C10 C9 S1 114.3(3) . . ?
C11 C10 C9 122.1(3) . . ?
C10 C11 C12 117.1(3) . . ?
C10 C11 C14 122.9(3) . . ?
C12 C11 C14 120.0(3) . . ?
C13 C12 C11 121.1(3) . . ?
C12 C13 C8 122.2(4) . . ?
C11 C14 C15 112.2(3) . . ?
C11 C14 C16 110.2(3) . . ?
C15 C14 C16 108.6(4) . . ?
C11 C14 C17 107.7(3) . . ?
C15 C14 C17 108.0(4) . . ?
C16 C14 C17 110.1(3) . . ?
N2 C18 C19 117.3(3) . . ?
C24 C19 C20 116.9(3) . . ?
C24 C19 C18 115.4(3) . . ?
C20 C19 C18 127.7(3) . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 S2 125.0(3) . . ?
C21 C20 S2 114.5(3) . . ?
C22 C21 C20 122.3(3) . . ?
C21 C22 C23 117.0(3) . . ?
C21 C22 C25 119.4(3) . . ?
C23 C22 C25 123.6(3) . . ?
C24 C23 C22 121.1(3) . . ?
C23 C24 C19 122.4(3) . . ?
C22 C25 C26 109.9(3) . . ?
C22 C25 C27 112.7(3) . . ?
C26 C25 C27 107.9(3) . . ?
C22 C25 C28 108.6(3) . . ?
C26 C25 C28 109.7(3) . . ?
C27 C25 C28 108.2(3) . . ?
N3 C29 C30 118.3(3) . . ?
C31 C30 C35 117.0(3) . . ?
C31 C30 C29 128.3(3) . . ?
C35 C30 C29 114.6(3) . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 S3 124.7(3) . . ?
C32 C31 S3 115.3(3) . . ?
C31 C32 C33 122.5(3) . . ?
C34 C33 C32 117.2(3) . . ?
C34 C33 C36 123.0(3) . . ?
C32 C33 C36 119.9(3) . . ?
C33 C34 C35 120.8(3) . . ?
C34 C35 C30 122.6(3) . . ?
C37 C36 C38 109.8(4) . . ?
C37 C36 C33 108.9(3) . . ?
C38 C36 C33 109.4(3) . . ?
C37 C36 C39 109.0(3) . . ?
C38 C36 C39 108.2(3) . . ?
C33 C36 C39 111.5(3) . . ?
O4 Cl1 O3 109.3(4) . . ?
O4 Cl1 O1 112.9(4) . . ?
O3 Cl1 O1 110.5(3) . . ?
O4 Cl1 O2 110.7(6) . . ?
O3 Cl1 O2 104.5(4) . . ?
O1 Cl1 O2 108.6(3) . . ?
N60Y N40 C40 123.8(16) . . ?
N60Y N40 C60Y 5.2(11) . . ?
C40 N40 C60Y 127.5(10) . . ?
N40 C40 C41 179.0(11) . . ?
N40 C40 C51Y 121.3(11) . . ?
C41 C40 C51Y 57.8(8) . . ?
N40 C40 N60Y 22.6(7) . . ?
C41 C40 N60Y 158.1(9) . . ?
C51Y C40 N60Y 143.0(10) . . ?
C40 C41 C51Y 69.0(10) . . ?
C50X C51X C51X 143.7(15) . 2_755 ?
C50Y C50X N50 60.7(7) . . ?
C50Y C50X C51X 116.5(12) . . ?
N50 C50X C51X 177.2(12) . . ?
C50X N50 C50Y 59.7(12) . . ?
C50X C50Y N50 59.6(7) . . ?
C50X C50Y C51Y 121.4(19) . . ?
N50 C50Y C51Y 170.8(23) . . ?
C50Y C51Y C41 140.3(19) . . ?
C50Y C51Y C40 111.5(16) . . ?
C41 C51Y C40 53.2(8) . . ?
C60X N60X N60X 165.8(11) . 2_665 ?
C61Y C60X N60X 174.0(14) . . ?
C61Y C60X C61X 7.3(10) . . ?
N60X C60X C61X 178.6(10) . . ?
C61Y C60X C60Y 51.4(7) . . ?
N60X C60X C60Y 129.3(8) . . ?
C61X C60X C60Y 50.4(5) . . ?
C61Y C61X C60Y 79.2(12) . . ?
C61Y C61X C60X 10.5(14) . . ?
C60Y C61X C60X 78.2(6) . . ?
C61X C61Y C60X 162.2(23) . . ?
C61X C61Y C60Y 76.5(13) . . ?
C60X C61Y C60Y 100.8(11) . . ?
N60Y C60Y C61X 163.7(11) . . ?
N60Y C60Y C61Y 171.9(12) . . ?
C61X C60Y C61Y 24.3(5) . . ?
N60Y C60Y C60X 144.2(10) . . ?
C61X C60Y C60X 51.4(4) . . ?
C61Y C60Y C60X 27.8(5) . . ?
N60Y C60Y N40 3.7(7) . . ?
C61X C60Y N40 167.1(8) . . ?
C61Y C60Y N40 168.3(9) . . ?
C60X C60Y N40 140.5(7) . . ?
N40 N60Y C60Y 171.1(18) . . ?
N40 N60Y C40 33.5(10) . . ?
C60Y N60Y C40 152.3(11) . . ?
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 S1 2.3449(10) . ?
Ni S1 2.3449(10) 2_666 ?
Ni S2 2.3487(11) . ?
Ni S2 2.3488(11) 2_666 ?
Ni S3 2.3586(10) 2_666 ?
Ni S3 2.3586(10) . ?
Fe N2 2.031(3) . ?
Fe N1 2.036(3) . ?
Fe N3 2.038(3) . ?
Fe S2 2.2432(11) . ?
Fe S1 2.2454(12) . ?
Fe S3 2.2479(14) . ?
S1 C9 1.778(3) . ?
S3 C31 1.778(3) . ?
S2 C20 1.778(3) . ?
N1 C6 1.489(4) . ?
N1 C7 1.491(4) . ?
N1 C1 1.513(4) . ?
N2 C18 1.495(4) . ?
N2 C2 1.495(4) . ?
N2 C3 1.511(4) . ?
N3 C29 1.487(4) . ?
N3 C4 1.492(4) . ?
N3 C5 1.508(4) . ?
C1 C2 1.508(5) . ?
C3 C4 1.515(5) . ?
C5 C6 1.516(5) . ?
C7 C8 1.510(5) . ?
C8 C9 1.395(5) . ?
C8 C13 1.404(5) . ?
C9 C10 1.407(5) . ?
C10 C11 1.396(5) . ?
C11 C12 1.397(6) . ?
C11 C14 1.526(5) . ?
C12 C13 1.384(6) . ?
C14 C15 1.527(6) . ?
C14 C16 1.536(6) . ?
C14 C17 1.538(6) . ?
C18 C19 1.511(5) . ?
C19 C24 1.397(5) . ?
C19 C20 1.401(5) . ?
C20 C21 1.402(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.393(5) . ?
C22 C25 1.524(5) . ?
C23 C24 1.387(5) . ?
C25 C26 1.531(5) . ?
C25 C27 1.535(5) . ?
C25 C28 1.539(6) . ?
C29 C30 1.513(5) . ?
C30 C31 1.396(5) . ?
C30 C35 1.405(5) . ?
C31 C32 1.397(5) . ?
C32 C33 1.406(5) . ?
C33 C34 1.379(5) . ?
C33 C36 1.533(5) . ?
C34 C35 1.383(5) . ?
C36 C37 1.529(6) . ?
C36 C38 1.531(6) . ?
C36 C39 1.541(5) . ?
Cl1 O4 1.358(5) . ?
Cl1 O3 1.407(4) . ?
Cl1 O1 1.427(4) . ?
Cl1 O2 1.431(6) . ?
N40 N60Y 0.787(12) . ?
N40 C40 1.130(13) . ?
N40 C60Y 1.909(12) . ?
C40 C41 1.437(13) . ?
C40 C51Y 1.67(2) . ?
C40 N60Y 1.700(13) . ?
C41 C51Y 1.52(2) . ?
C51X C50X 1.445(5) . ?
C51X C51X 1.74(2) 2_755 ?
C50X C50Y 1.13(2) . ?
C50X N50 1.125(5) . ?
N50 C50Y 1.137(5) . ?
C50Y C51Y 1.450(5) . ?
N60X C60X 1.127(5) . ?
N60X N60X 1.684(14) 2_665 ?
C60X C61Y 0.864(12) . ?
C60X C61X 1.452(5) . ?
C60X C60Y 1.818(11) . ?
C61X C61Y 0.605(12) . ?
C61X C60Y 1.432(12) . ?
C61Y C60Y 1.446(5) . ?
C60Y N60Y 1.127(5) . ?
