#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:16:56 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179320 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321794.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_4321794
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]3+, 3 ClO4-, 8 C3H6O'
_chemical_formula_sum            'C102 H156 Cl3 Fe2 N6 Ni O20 S6'
_chemical_formula_weight         2255.45
_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                114.20(2)
_cell_angle_beta                 96.57(2)
_cell_angle_gamma                98.86(2)
_cell_formula_units_Z            1
_cell_length_a                   13.155(2)
_cell_length_b                   14.747(2)
_cell_length_c                   16.237(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    100(2)
_cell_volume                     2783.2(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       'ω-scan, 0.3 deg./frame'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26235
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   'Not measured'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       'opaque block '
_exptl_crystal_F_000             1197
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         12898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_obs          0.0517
_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)+(0.0546P)²+5.3012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1397
_refine_ls_wR_factor_obs         0.1256
_reflns_number_observed          10970
_reflns_number_total             13609
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9811289_2.cif
_cod_data_source_block           2*
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+5.3012P] 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^)+(0.0546P)^2^+5.3012P] 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        2783.2(8)
_cod_database_code               4321794
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 0.0000 0.5000 0.5000 0.01191(10) Uani 1 d S .
Fe Fe -0.02418(3) 0.71624(3) 0.56521(2) 0.01200(9) Uani 1 d . .
S1 S -0.13862(5) 0.57709(5) 0.54864(4) 0.01310(12) Uani 1 d . .
S2 S 0.00480(5) 0.60940(5) 0.42893(4) 0.01317(12) Uani 1 d . .
S3 S 0.09109(5) 0.65018(5) 0.62358(4) 0.01337(12) Uani 1 d . .
N1 N -0.0570(2) 0.8086(2) 0.68765(15) 0.0141(4) Uani 1 d . .
N2 N -0.1279(2) 0.7740(2) 0.5079(2) 0.0155(4) Uani 1 d . .
N3 N 0.0855(2) 0.8405(2) 0.5836(2) 0.0151(4) Uani 1 d . .
C1 C -0.1665(2) 0.8201(2) 0.6642(2) 0.0196(5) Uani 1 d . .
H1A H -0.1826(2) 0.8756(2) 0.7175(2) 0.024 Uiso 1 calc R .
H1B H -0.2173(2) 0.7561(2) 0.6496(2) 0.024 Uiso 1 calc R .
C2 C -0.1762(2) 0.8444(2) 0.5819(2) 0.0206(5) Uani 1 d . .
H2A H -0.2512(2) 0.8363(2) 0.5573(2) 0.025 Uiso 1 calc R .
H2B H -0.1401(2) 0.9161(2) 0.6012(2) 0.025 Uiso 1 calc R .
C3 C -0.0616(2) 0.8330(2) 0.4686(2) 0.0203(5) Uani 1 d . .
H3A H -0.0423(2) 0.7850(2) 0.4122(2) 0.024 Uiso 1 calc R .
H3B H -0.1021(2) 0.8762(2) 0.4516(2) 0.024 Uiso 1 calc R .
C4 C 0.0358(2) 0.8986(2) 0.5382(2) 0.0197(5) Uani 1 d . .
H4A H 0.0180(2) 0.9587(2) 0.5858(2) 0.024 Uiso 1 calc R .
H4B H 0.0867(2) 0.9234(2) 0.5075(2) 0.024 Uiso 1 calc R .
C5 C 0.1151(2) 0.9035(2) 0.6863(2) 0.0196(5) Uani 1 d . .
H5A H 0.1601(2) 0.8714(2) 0.7140(2) 0.024 Uiso 1 calc R .
H5B H 0.1551(2) 0.9725(2) 0.7004(2) 0.024 Uiso 1 calc R .
C6 C 0.0175(2) 0.9115(2) 0.7262(2) 0.0209(6) Uani 1 d . .
H6A H -0.0176(2) 0.9594(2) 0.7117(2) 0.025 Uiso 1 calc R .
H6B H 0.0366(2) 0.9389(2) 0.7940(2) 0.025 Uiso 1 calc R .
C7 C -0.0513(2) 0.7719(2) 0.7605(2) 0.0178(5) Uani 1 d . .
H7A H -0.0675(2) 0.8245(2) 0.8158(2) 0.021 Uiso 1 calc R .
H7B H 0.0225(2) 0.7685(2) 0.7767(2) 0.021 Uiso 1 calc R .
C8 C -0.1192(2) 0.6717(2) 0.7418(2) 0.0187(5) Uani 1 d . .
C9 C -0.1558(2) 0.5845(2) 0.6581(2) 0.0175(5) Uani 1 d . .
C10 C -0.2162(2) 0.4955(2) 0.6548(2) 0.0194(5) Uani 1 d . .
H10 H -0.2414(2) 0.4380(2) 0.5969(2) 0.023 Uiso 1 calc R .
C11 C -0.2406(2) 0.4887(2) 0.7341(2) 0.0213(6) Uani 1 d . .
C12 C -0.2042(2) 0.5765(2) 0.8174(2) 0.0249(6) Uani 1 d . .
H12 H -0.2201(2) 0.5753(2) 0.8727(2) 0.030 Uiso 1 calc R .
C13 C -0.1459(2) 0.6647(2) 0.8210(2) 0.0233(6) Uani 1 d . .
H13 H -0.1230(2) 0.7228(2) 0.8789(2) 0.028 Uiso 1 calc R .
C14 C -0.2991(2) 0.3899(2) 0.7322(2) 0.0254(6) Uani 1 d . .
C15 C -0.3787(3) 0.4101(3) 0.7968(2) 0.0289(7) Uani 1 d . .
H15A H -0.4149(3) 0.3453(3) 0.7941(2) 0.043 Uiso 1 calc R .
H15B H -0.4302(3) 0.4424(3) 0.7773(2) 0.043 Uiso 1 calc R .
H15C H -0.3418(3) 0.4552(3) 0.8600(2) 0.043 Uiso 1 calc R .
C16 C -0.2150(3) 0.3432(3) 0.7656(3) 0.0426(9) Uani 1 d . .
H16A H -0.2490(3) 0.2792(3) 0.7656(3) 0.064 Uiso 1 calc R .
H16B H -0.1780(3) 0.3911(3) 0.8281(3) 0.064 Uiso 1 calc R .
H16C H -0.1648(3) 0.3298(3) 0.7242(3) 0.064 Uiso 1 calc R .
C17 C -0.3565(3) 0.3122(3) 0.6352(2) 0.0340(8) Uani 1 d . .
H17A H -0.3927(3) 0.2503(3) 0.6377(2) 0.051 Uiso 1 calc R .
H17B H -0.3057(3) 0.2951(3) 0.5947(2) 0.051 Uiso 1 calc R .
H17C H -0.4080(3) 0.3414(3) 0.6113(2) 0.051 Uiso 1 calc R .
C18 C -0.2160(2) 0.6983(2) 0.4341(2) 0.0177(5) Uani 1 d . .
H18A H -0.2622(2) 0.7367(2) 0.4158(2) 0.021 Uiso 1 calc R .
H18B H -0.2573(2) 0.6599(2) 0.4614(2) 0.021 Uiso 1 calc R .
C19 C -0.1916(2) 0.6218(2) 0.3477(2) 0.0192(5) Uani 1 d . .
C20 C -0.1061(2) 0.5737(2) 0.3392(2) 0.0178(5) Uani 1 d . .
C21 C -0.0988(2) 0.4992(2) 0.2537(2) 0.0202(5) Uani 1 d . .
H21 H -0.0399(2) 0.4686(2) 0.2491(2) 0.024 Uiso 1 calc R .
C22 C -0.1759(2) 0.4683(2) 0.1747(2) 0.0222(6) Uani 1 d . .
C23 C -0.2583(2) 0.5185(2) 0.1828(2) 0.0238(6) Uani 1 d . .
H23 H -0.3102(2) 0.5014(2) 0.1299(2) 0.029 Uiso 1 calc R .
C24 C -0.2657(2) 0.5934(2) 0.2676(2) 0.0227(6) Uani 1 d . .
H24 H -0.3228(2) 0.6262(2) 0.2711(2) 0.027 Uiso 1 calc R .
C25 C -0.1655(3) 0.3853(2) 0.0822(2) 0.0255(6) Uani 1 d . .
C26 C -0.1451(3) 0.2921(3) 0.0948(2) 0.0348(8) Uani 1 d . .
H26A H -0.2043(3) 0.2648(3) 0.1157(2) 0.052 Uiso 1 calc R .
H26B H -0.0808(3) 0.3120(3) 0.1409(2) 0.052 Uiso 1 calc R .
H26C H -0.1371(3) 0.2399(3) 0.0361(2) 0.052 Uiso 1 calc R .
C27 C -0.2654(3) 0.3520(3) 0.0087(2) 0.0369(8) Uani 1 d . .
H27A H -0.2796(3) 0.4111(3) -0.0002(2) 0.055 Uiso 1 calc R .
H27B H -0.3247(3) 0.3237(3) 0.0288(2) 0.055 Uiso 1 calc R .
H27C H -0.2557(3) 0.3000(3) -0.0495(2) 0.055 Uiso 1 calc R .
C28 C -0.0732(3) 0.4287(3) 0.0496(2) 0.0393(8) Uani 1 d . .
H28A H -0.0868(3) 0.4884(3) 0.0416(2) 0.059 Uiso 1 calc R .
H28B H -0.0651(3) 0.3767(3) -0.0092(2) 0.059 Uiso 1 calc R .
H28C H -0.0088(3) 0.4488(3) 0.0956(2) 0.059 Uiso 1 calc R .
C29 C 0.1829(2) 0.8188(2) 0.5467(2) 0.0187(5) Uani 1 d . .
H29A H 0.1615(2) 0.7738(2) 0.4798(2) 0.022 Uiso 1 calc R .
H29B H 0.2255(2) 0.8840(2) 0.5537(2) 0.022 Uiso 1 calc R .
C30 C 0.2525(2) 0.7708(2) 0.5882(2) 0.0205(5) Uani 1 d . .
C31 C 0.2220(2) 0.6937(2) 0.6158(2) 0.0189(5) Uani 1 d . .
C32 C 0.2970(2) 0.6529(2) 0.6492(2) 0.0210(6) Uani 1 d . .
H32 H 0.2743(2) 0.6016(2) 0.6684(2) 0.025 Uiso 1 calc R .
C33 C 0.4048(2) 0.6855(2) 0.6552(2) 0.0249(6) Uani 1 d . .
C34 C 0.4339(2) 0.7635(2) 0.6298(2) 0.0276(6) Uani 1 d . .
H34 H 0.5063(2) 0.7890(2) 0.6345(2) 0.033 Uiso 1 calc R .
C35 C 0.3602(2) 0.8051(2) 0.5981(2) 0.0248(6) Uani 1 d . .
H35 H 0.3837(2) 0.8590(2) 0.5823(2) 0.030 Uiso 1 calc R .
C36 C 0.4841(2) 0.6376(3) 0.6905(2) 0.0290(7) Uani 1 d . .
C37 C 0.4565(3) 0.5214(3) 0.6308(3) 0.0351(8) Uani 1 d . .
H37A H 0.3846(3) 0.4934(3) 0.6324(3) 0.053 Uiso 1 calc R .
H37B H 0.5052(3) 0.4900(3) 0.6549(3) 0.053 Uiso 1 calc R .
H37C H 0.4621(3) 0.5069(3) 0.5671(3) 0.053 Uiso 1 calc R .
C38 C 0.4787(3) 0.6585(3) 0.7909(3) 0.0369(8) Uani 1 d . .
H38A H 0.4071(3) 0.6317(3) 0.7940(3) 0.055 Uiso 1 calc R .
H38B H 0.4983(3) 0.7322(3) 0.8300(3) 0.055 Uiso 1 calc R .
H38C H 0.5272(3) 0.6250(3) 0.8123(3) 0.055 Uiso 1 calc R .
C39 C 0.5960(3) 0.6800(3) 0.6873(3) 0.0447(10) Uani 1 d . .
H39A H 0.6443(3) 0.6475(3) 0.7104(3) 0.067 Uiso 1 calc R .
H39B H 0.6147(3) 0.7538(3) 0.7258(3) 0.067 Uiso 1 calc R .
H39C H 0.6011(3) 0.6659(3) 0.6236(3) 0.067 Uiso 1 calc R .
Cl1 Cl 0.31556(6) 1.11937(5) 0.66255(5) 0.0260(2) Uani 1 d . .
O11 O 0.4025(2) 1.1995(2) 0.6781(2) 0.0490(7) Uani 1 d . .
O12 O 0.2349(2) 1.1609(2) 0.7076(2) 0.0468(7) Uani 1 d . .
O13 O 0.3485(2) 1.0504(2) 0.6964(2) 0.0429(6) Uani 1 d . .
O14 O 0.2723(2) 1.0639(2) 0.5651(2) 0.0418(6) Uani 1 d . .
Cl2 Cl -0.0596(2) 1.00500(13) 0.99246(11) 0.0413(4) Uani 0.50 d P .
O21 O -0.1163(5) 1.0475(5) 1.0632(3) 0.054(2) Uani 0.50 d P .
O22 O -0.1252(5) 0.9671(5) 0.9047(3) 0.054(2) Uani 0.50 d P .
O23 O 0.0233(3) 1.0810(3) 0.9992(2) 0.0671(9) Uani 1 d . .
O50 O -0.0540(2) 1.1109(2) 0.6776(2) 0.0392(6) Uani 1 d . .
C50 C -0.0365(3) 1.1702(2) 0.7586(2) 0.0255(6) Uani 1 d . .
C51 C 0.0423(3) 1.2691(3) 0.7979(3) 0.0360(8) Uani 1 d . .
H51A H 0.0733(3) 1.2772(3) 0.7486(3) 0.054 Uiso 1 calc R .
H51B H 0.0976(3) 1.2697(3) 0.8441(3) 0.054 Uiso 1 calc R .
H51C H 0.0078(3) 1.3254(3) 0.8269(3) 0.054 Uiso 1 calc R .
C52 C -0.0921(3) 1.1453(3) 0.8252(2) 0.0358(8) Uani 1 d . .
H52A H -0.1416(3) 1.0791(3) 0.7920(2) 0.054 Uiso 1 calc R .
H52B H -0.1303(3) 1.1981(3) 0.8549(2) 0.054 Uiso 1 calc R .
H52C H -0.0405(3) 1.1424(3) 0.8722(2) 0.054 Uiso 1 calc R .
O60 O 0.2814(3) 1.3817(3) 0.9760(2) 0.0680(10) Uani 1 d . .
C60 C 0.3231(4) 1.3100(4) 0.9522(3) 0.0555(12) Uani 1 d . .
C61 C 0.2652(6) 1.2090(5) 0.9407(4) 0.093(2) Uani 1 d . .
H61A H 0.1959(6) 1.2146(5) 0.9562(4) 0.139 Uiso 1 calc R .
H61B H 0.3048(6) 1.1874(5) 0.9817(4) 0.139 Uiso 1 calc R .
H61C H 0.2570(6) 1.1586(5) 0.8767(4) 0.139 Uiso 1 calc R .
C62 C 0.4296(5) 1.3173(7) 0.9321(5) 0.110(3) Uani 1 d . .
H62A H 0.4586(5) 1.3872(7) 0.9422(5) 0.165 Uiso 1 calc R .
H62B H 0.4267(5) 1.2703(7) 0.8678(5) 0.165 Uiso 1 calc R .
H62C H 0.4745(5) 1.2991(7) 0.9728(5) 0.165 Uiso 1 calc R .
O70 O 0.6570(2) 0.9459(2) 0.7005(2) 0.0436(6) Uani 1 d . .
C70 C 0.6200(3) 1.0144(3) 0.6956(3) 0.0339(7) Uani 1 d . .
C71 C 0.5874(4) 1.0152(4) 0.6051(3) 0.0554(11) Uani 1 d . .
H71A H 0.6032(4) 0.9562(4) 0.5561(3) 0.083 Uiso 1 calc R .
H71B H 0.6256(4) 1.0780(4) 0.6056(3) 0.083 Uiso 1 calc R .
H71C H 0.5118(4) 1.0120(4) 0.5940(3) 0.083 Uiso 1 calc R .
C72 C 0.6023(3) 1.0991(3) 0.7800(3) 0.0446(9) Uani 1 d . .
H72A H 0.6271(3) 1.0895(3) 0.8345(3) 0.067 Uiso 1 calc R .
H72B H 0.5272(3) 1.0986(3) 0.7745(3) 0.067 Uiso 1 calc R .
H72C H 0.6410(3) 1.1646(3) 0.7861(3) 0.067 Uiso 1 calc R .
O80X O 0.3885(9) 0.8910(9) 1.0037(8) 0.109(3) Uiso 0.50 d P 1
C80X C 0.3304(15) 0.9530(15) 0.9933(13) 0.119(5) Uiso 0.50 d P 1
C81X C 0.2911(12) 1.0281(12) 1.0638(11) 0.101(4) Uiso 0.50 d P 1
H81A H 0.3143(12) 1.0278(12) 1.1232(11) 0.152 Uiso 0.50 calc PR 1
H81B H 0.2142(12) 1.0119(12) 1.0487(11) 0.152 Uiso 0.50 calc PR 1
H81C H 0.3181(12) 1.0957(12) 1.0676(11) 0.152 Uiso 0.50 calc PR 1
C82X C 0.3033(13) 0.9397(12) 0.8926(10) 0.097(4) Uiso 0.50 d P 1
H82A H 0.3351(13) 0.8864(12) 0.8526(10) 0.146 Uiso 0.50 calc PR 1
H82B H 0.3308(13) 1.0042(12) 0.8903(10) 0.146 Uiso 0.50 calc PR 1
H82C H 0.2270(13) 0.9203(12) 0.8714(10) 0.146 Uiso 0.50 calc PR 1
O80Y O 0.4723(9) 0.8859(8) 0.9937(7) 0.105(3) Uiso 0.50 d P 2
C80Y C 0.4112(12) 0.9408(12) 0.9702(10) 0.092(4) Uiso 0.50 d P 2
C81Y C 0.3903(11) 1.0315(10) 1.0515(9) 0.083(3) Uiso 0.50 d P 2
H81D H 0.4229(11) 1.0328(10) 1.1094(9) 0.124 Uiso 0.50 calc PR 2
H81E H 0.3145(11) 1.0246(10) 1.0481(9) 0.124 Uiso 0.50 calc PR 2
H81F H 0.4203(11) 1.0950(10) 1.0487(9) 0.124 Uiso 0.50 calc PR 2
C82Y C 0.3646(9) 0.9311(9) 0.8772(8) 0.068(3) Uiso 0.50 d P 2
H82D H 0.3811(9) 0.8718(9) 0.8290(8) 0.102 Uiso 0.50 calc PR 2
H82E H 0.3941(9) 0.9928(9) 0.8712(8) 0.102 Uiso 0.50 calc PR 2
H82F H 0.2883(9) 0.9224(9) 0.8707(8) 0.102 Uiso 0.50 calc PR 2
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
S3 Ni S3 180.0 2_566 . ?
S3 Ni S2 80.64(3) 2_566 2_566 ?
S3 Ni S2 99.36(3) . 2_566 ?
S3 Ni S2 99.35(3) 2_566 . ?
S3 Ni S2 80.64(3) . . ?
S2 Ni S2 180.0 2_566 . ?
S3 Ni S1 79.49(3) 2_566 2_566 ?
S3 Ni S1 100.51(3) . 2_566 ?
S2 Ni S1 79.25(3) 2_566 2_566 ?
S2 Ni S1 100.75(3) . 2_566 ?
S3 Ni S1 100.51(3) 2_566 . ?
S3 Ni S1 79.49(3) . . ?
S2 Ni S1 100.75(3) 2_566 . ?
S2 Ni S1 79.25(3) . . ?
S1 Ni S1 180.0 2_566 . ?
N1 Fe N3 85.70(9) . . ?
N1 Fe N2 85.41(9) . . ?
N3 Fe N2 85.81(9) . . ?
N1 Fe S3 96.46(7) . . ?
N3 Fe S3 94.09(7) . . ?
N2 Fe S3 178.12(7) . . ?
N1 Fe S2 177.32(6) . . ?
N3 Fe S2 96.87(7) . . ?
N2 Fe S2 93.98(7) . . ?
S3 Fe S2 84.17(3) . . ?
N1 Fe S1 94.36(7) . . ?
N3 Fe S1 177.08(7) . . ?
N2 Fe S1 97.11(7) . . ?
S3 Fe S1 83.00(3) . . ?
S2 Fe S1 83.12(3) . . ?
C9 S1 Fe 110.47(10) . . ?
C9 S1 Ni 111.70(9) . . ?
Fe S1 Ni 81.73(3) . . ?
C20 S2 Fe 111.24(10) . . ?
C20 S2 Ni 113.21(9) . . ?
Fe S2 Ni 81.88(3) . . ?
C31 S3 Fe 112.21(10) . . ?
C31 S3 Ni 114.90(9) . . ?
Fe S3 Ni 82.40(3) . . ?
C7 N1 C1 109.5(2) . . ?
C7 N1 C6 107.6(2) . . ?
C1 N1 C6 109.1(2) . . ?
C7 N1 Fe 116.4(2) . . ?
C1 N1 Fe 105.0(2) . . ?
C6 N1 Fe 109.0(2) . . ?
C18 N2 C3 109.3(2) . . ?
C18 N2 C2 107.0(2) . . ?
C3 N2 C2 110.5(2) . . ?
C18 N2 Fe 116.3(2) . . ?
C3 N2 Fe 104.3(2) . . ?
C2 N2 Fe 109.5(2) . . ?
C29 N3 C5 108.9(2) . . ?
C29 N3 C4 107.8(2) . . ?
C5 N3 C4 110.3(2) . . ?
C29 N3 Fe 116.0(2) . . ?
C5 N3 Fe 105.0(2) . . ?
C4 N3 Fe 108.8(2) . . ?
N1 C1 C2 109.6(2) . . ?
N2 C2 C1 110.0(2) . . ?
C4 C3 N2 109.9(2) . . ?
C3 C4 N3 111.3(2) . . ?
C6 C5 N3 109.5(2) . . ?
C5 C6 N1 110.8(2) . . ?
N1 C7 C8 119.3(2) . . ?
C9 C8 C13 116.7(3) . . ?
C9 C8 C7 129.0(2) . . ?
C13 C8 C7 114.3(2) . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 S1 124.9(2) . . ?
C10 C9 S1 114.3(2) . . ?
C11 C10 C9 122.2(3) . . ?
C10 C11 C12 116.8(3) . . ?
C10 C11 C14 122.6(3) . . ?
C12 C11 C14 120.6(3) . . ?
C13 C12 C11 121.3(3) . . ?
C12 C13 C8 122.3(3) . . ?
C11 C14 C17 112.6(2) . . ?
C11 C14 C15 111.4(3) . . ?
C17 C14 C15 108.9(3) . . ?
C11 C14 C16 106.5(3) . . ?
C17 C14 C16 107.9(3) . . ?
C15 C14 C16 109.5(3) . . ?
N2 C18 C19 119.0(2) . . ?
C24 C19 C20 117.3(3) . . ?
C24 C19 C18 114.9(2) . . ?
C20 C19 C18 127.8(2) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 S2 114.9(2) . . ?
C19 C20 S2 124.5(2) . . ?
C20 C21 C22 121.9(3) . . ?
C23 C22 C21 117.5(3) . . ?
C23 C22 C25 122.1(3) . . ?
C21 C22 C25 120.3(3) . . ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C19 122.1(3) . . ?
C26 C25 C28 109.8(3) . . ?
C26 C25 C27 108.5(3) . . ?
C28 C25 C27 109.0(3) . . ?
C26 C25 C22 109.6(2) . . ?
C28 C25 C22 108.3(3) . . ?
C27 C25 C22 111.6(3) . . ?
C30 C29 N3 118.1(2) . . ?
C35 C30 C31 116.5(3) . . ?
C35 C30 C29 115.8(3) . . ?
C31 C30 C29 127.6(3) . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 S3 114.6(2) . . ?
C30 C31 S3 124.3(2) . . ?
C31 C32 C33 121.9(3) . . ?
C34 C33 C32 116.6(3) . . ?
C34 C33 C36 123.0(3) . . ?
C32 C33 C36 120.3(3) . . ?
C35 C34 C33 121.6(3) . . ?
C34 C35 C30 122.5(3) . . ?
C39 C36 C33 112.0(3) . . ?
C39 C36 C37 108.9(3) . . ?
C33 C36 C37 109.2(3) . . ?
C39 C36 C38 108.5(3) . . ?
C33 C36 C38 109.7(3) . . ?
C37 C36 C38 108.6(3) . . ?
O11 Cl1 O12 110.1(2) . . ?
O11 Cl1 O13 110.3(2) . . ?
O12 Cl1 O13 109.6(2) . . ?
O11 Cl1 O14 109.7(2) . . ?
O12 Cl1 O14 107.9(2) . . ?
O13 Cl1 O14 109.2(2) . . ?
O23 Cl2 O22 108.0(3) . . ?
O23 Cl2 O21 109.1(3) . . ?
O22 Cl2 O21 110.4(4) . . ?
O23 Cl2 O23 112.4(2) . 2_577 ?
O22 Cl2 O23 108.0(3) . 2_577 ?
O21 Cl2 O23 108.9(3) . 2_577 ?
O23 Cl2 Cl2 58.4(2) . 2_577 ?
O22 Cl2 Cl2 123.7(3) . 2_577 ?
O21 Cl2 Cl2 125.8(3) . 2_577 ?
O23 Cl2 Cl2 53.9(2) 2_577 2_577 ?
Cl2 O23 Cl2 67.6(2) . 2_577 ?
O50 C50 C51 122.5(3) . . ?
O50 C50 C52 120.9(3) . . ?
C51 C50 C52 116.6(3) . . ?
O60 C60 C62 122.6(6) . . ?
O60 C60 C61 119.7(5) . . ?
C62 C60 C61 117.7(6) . . ?
O70 C70 C71 121.0(4) . . ?
O70 C70 C72 121.3(4) . . ?
C71 C70 C72 117.7(3) . . ?
O80X C80X C81X 127.1(17) . . ?
O80X C80X C82X 114.2(16) . . ?
C81X C80X C82X 118.7(16) . . ?
O80Y C80Y C82Y 130.6(13) . . ?
O80Y C80Y C81Y 115.1(12) . . ?
C82Y C80Y C81Y 114.2(12) . . ?
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 S3 2.3144(10) 2_566 ?
Ni S3 2.3144(10) . ?
Ni S2 2.3346(7) 2_566 ?
Ni S2 2.3346(7) . ?
Ni S1 2.3395(8) 2_566 ?
Ni S1 2.3396(8) . ?
Fe N1 2.038(2) . ?
Fe N3 2.041(2) . ?
Fe N2 2.042(2) . ?
Fe S3 2.2427(8) . ?
Fe S2 2.2459(9) . ?
Fe S1 2.2478(9) . ?
S1 C9 1.779(3) . ?
S2 C20 1.783(3) . ?
S3 C31 1.781(3) . ?
N1 C7 1.488(3) . ?
N1 C1 1.500(3) . ?
N1 C6 1.510(3) . ?
N2 C18 1.488(3) . ?
N2 C3 1.508(3) . ?
N2 C2 1.510(3) . ?
N3 C29 1.500(3) . ?
N3 C5 1.505(3) . ?
N3 C4 1.513(3) . ?
C1 C2 1.515(4) . ?
C3 C4 1.498(4) . ?
C5 C6 1.502(4) . ?
C7 C8 1.495(4) . ?
C8 C9 1.399(4) . ?
C8 C13 1.411(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.401(4) . ?
C11 C14 1.527(4) . ?
C12 C13 1.380(4) . ?
C14 C17 1.531(5) . ?
C14 C15 1.542(4) . ?
C14 C16 1.547(5) . ?
C18 C19 1.504(4) . ?
C19 C24 1.397(4) . ?
C19 C20 1.410(4) . ?
C20 C21 1.398(4) . ?
C21 C22 1.401(4) . ?
C22 C23 1.394(4) . ?
C22 C25 1.537(4) . ?
C23 C24 1.393(4) . ?
C25 C26 1.528(5) . ?
C25 C28 1.533(5) . ?
C25 C27 1.534(4) . ?
C29 C30 1.498(4) . ?
C30 C35 1.396(4) . ?
C30 C31 1.404(4) . ?
C31 C32 1.399(4) . ?
C32 C33 1.405(4) . ?
C33 C34 1.389(4) . ?
C33 C36 1.528(4) . ?
C34 C35 1.382(4) . ?
C36 C39 1.524(5) . ?
C36 C37 1.541(5) . ?
C36 C38 1.542(5) . ?
Cl1 O11 1.429(3) . ?
Cl1 O12 1.431(3) . ?
Cl1 O13 1.437(2) . ?
Cl1 O14 1.445(3) . ?
Cl2 O23 1.397(4) . ?
Cl2 O22 1.416(6) . ?
Cl2 O21 1.421(6) . ?
Cl2 O23 1.472(4) 2_577 ?
Cl2 Cl2 1.598(4) 2_577 ?
O23 Cl2 1.472(4) 2_577 ?
O50 C50 1.215(4) . ?
C50 C51 1.493(5) . ?
C50 C52 1.504(4) . ?
O60 C60 1.209(6) . ?
C60 C62 1.473(8) . ?
C60 C61 1.491(8) . ?
O70 C70 1.213(4) . ?
C70 C71 1.488(6) . ?
C70 C72 1.501(5) . ?
O80X C80X 1.33(2) . ?
C80X C81X 1.44(2) . ?
C80X C82X 1.56(2) . ?
O80Y C80Y 1.35(2) . ?
C80Y C82Y 1.50(2) . ?
C80Y C81Y 1.53(2) . ?
