#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:33:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179116 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/78/4307852.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_4307852
loop_
_publ_author_name
'Jibin Sun'
'Christian Tessier'
'R. H. Holm'
_publ_contact_author_address
;
      Department of Chemistry and Chemical Biology
      Harvard University
      12 Oxford Street
      Cambridge, MA 02138
      USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         '617 495-9289'
_publ_contact_author_name        'Richard H. Holm'
_publ_contact_author_phone       '617 495-0853'
_publ_section_title
;
Sulfur Ligand Substitution at the Nickel(II) Sites of Cubane-Type and
Cubanoid NiFe3S4 Clusters Relevant to the C-Clusters of Carbon Monoxide
Dehydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2691
_journal_page_last               2699
_journal_paper_doi               10.1021/ic062362z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C53 H50 Fe3 Ni S14, 3(C8 H20 N), 0.5(C4 H12 O2 S2), C2 H6 O S'
_chemical_formula_sum            'C81 H122 Fe3 N3 Ni O2 S16'
_chemical_formula_weight         1909.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.287(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.149(3)
_cell_length_b                   14.280(2)
_cell_length_c                   34.059(4)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.86
_cell_volume                     9306(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       ω
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.1517
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        'no decay, variation 0.0330'
_diffrn_standards_number         14
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.9199
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2002b)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4028
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         17161
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0295P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                9679
_reflns_number_total             16378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062362zsi20061211_062510_1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4307852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.24178(5) 1.06022(6) 0.27146(2) 0.0475(3) Uani 1 1 d . . .
Fe1 Fe 0.31694(5) 1.01974(6) 0.20646(2) 0.0327(2) Uani 1 1 d . . .
Fe2 Fe 0.25813(5) 0.87795(6) 0.24735(2) 0.0336(2) Uani 1 1 d . . .
Fe3 Fe 0.17498(5) 0.99815(6) 0.20370(3) 0.0338(2) Uani 1 1 d . . .
S1 S 0.34463(9) 0.97848(12) 0.27030(5) 0.0398(4) Uani 1 1 d . . .
S2 S 0.23610(9) 1.13604(11) 0.21307(4) 0.0419(5) Uani 1 1 d . . .
S3 S 0.15657(9) 0.94628(12) 0.26647(5) 0.0409(5) Uani 1 1 d . . .
S4 S 0.25504(9) 0.89580(11) 0.18074(4) 0.0357(4) Uani 1 1 d . . .
S5 S 0.22780(10) 1.16479(13) 0.32174(5) 0.0543(5) Uani 1 1 d . . .
S7 S 0.28418(11) 0.73705(12) 0.27630(5) 0.0508(5) Uani 1 1 d . . .
S8 S 0.40659(9) 1.08676(12) 0.17444(5) 0.0455(5) Uani 1 1 d . . .
S9 S 0.06632(9) 1.01621(14) 0.17440(5) 0.0504(5) Uani 1 1 d . . .
S11 S 0.20253(10) 0.55494(12) 0.13632(5) 0.0458(5) Uani 1 1 d . . .
S12 S 0.36912(10) 0.59107(12) 0.14043(5) 0.0431(5) Uani 1 1 d . . .
S13 S 0.43186(9) 0.75574(12) 0.09282(5) 0.0414(5) Uani 1 1 d . . .
S14 S 0.32937(9) 0.88726(12) 0.03861(5) 0.0381(5) Uani 1 1 d . . .
S15 S 0.16938(9) 0.85936(13) 0.03903(5) 0.0444(5) Uani 1 1 d . . .
S16 S 0.10555(9) 0.68201(13) 0.08353(5) 0.0418(5) Uani 1 1 d . . .
C1 C 0.2391(4) 0.6569(4) 0.11554(15) 0.0320(16) Uani 1 1 d . . .
C2 C 0.3113(4) 0.6727(4) 0.11625(16) 0.0336(17) Uani 1 1 d . . .
C3 C 0.3389(3) 0.7474(4) 0.09480(17) 0.0322(16) Uani 1 1 d . . .
C4 C 0.2942(3) 0.8043(4) 0.07151(16) 0.0288(16) Uani 1 1 d . . .
C5 C 0.2220(3) 0.7899(4) 0.07145(15) 0.0324(17) Uani 1 1 d . . .
C6 C 0.1938(3) 0.7137(4) 0.09196(16) 0.0304(16) Uani 1 1 d . . .
C7 C 0.2159(5) 1.0894(7) 0.3636(2) 0.107(4) Uani 1 1 d . . .
H7A H 0.1862 1.1225 0.3823 0.128 Uiso 1 1 calc R . .
H7B H 0.1904 1.0327 0.3546 0.128 Uiso 1 1 calc R . .
C8 C 0.2791(6) 1.0607(6) 0.3843(3) 0.131(4) Uani 1 1 d . . .
H8A H 0.3072 1.0229 0.3669 0.196 Uiso 1 1 calc R . .
H8B H 0.2674 1.0235 0.4073 0.196 Uiso 1 1 calc R . .
H8C H 0.3057 1.1162 0.3929 0.196 Uiso 1 1 calc R . .
C11 C 0.2232(3) 0.5588(4) 0.18774(17) 0.0345(16) Uani 1 1 d . . .
C12 C 0.2450(3) 0.6390(4) 0.20809(16) 0.0353(16) Uani 1 1 d . . .
H12 H 0.2532 0.6947 0.1938 0.042 Uiso 1 1 calc R . .
C13 C 0.2549(3) 0.6395(4) 0.24885(16) 0.0344(16) Uani 1 1 d . . .
C14 C 0.2422(3) 0.5544(5) 0.26966(17) 0.0384(17) Uani 1 1 d . . .
C15 C 0.2208(3) 0.4757(4) 0.24818(18) 0.0440(18) Uani 1 1 d . . .
H15 H 0.2125 0.4194 0.2621 0.053 Uiso 1 1 calc R . .
C16 C 0.2109(3) 0.4748(4) 0.20816(17) 0.0356(16) Uani 1 1 d . . .
C17 C 0.2498(4) 0.5500(4) 0.31383(15) 0.058(2) Uani 1 1 d . . .
H17A H 0.2178 0.5950 0.3253 0.087 Uiso 1 1 calc R . .
H17B H 0.2980 0.5653 0.3222 0.087 Uiso 1 1 calc R . .
H17C H 0.2384 0.4867 0.3227 0.087 Uiso 1 1 calc R . .
C18 C 0.1858(3) 0.3884(4) 0.18681(17) 0.0487(19) Uani 1 1 d . . .
H18A H 0.1862 0.3353 0.2051 0.073 Uiso 1 1 calc R . .
H18B H 0.2166 0.3748 0.1653 0.073 Uiso 1 1 calc R . .
H18C H 0.1381 0.3985 0.1762 0.073 Uiso 1 1 calc R . .
C21 C 0.3994(4) 0.5315(4) 0.0987(2) 0.046(2) Uani 1 1 d . . .
C22 C 0.3607(4) 0.5163(5) 0.0652(2) 0.053(2) Uani 1 1 d . . .
H22 H 0.3156 0.5436 0.0625 0.063 Uiso 1 1 calc R . .
C23 C 0.3850(5) 0.4617(5) 0.0344(2) 0.069(3) Uani 1 1 d . . .
H23 H 0.3567 0.4535 0.0111 0.082 Uiso 1 1 calc R . .
C24 C 0.4495(6) 0.4201(6) 0.0379(3) 0.079(3) Uani 1 1 d . . .
C25 C 0.4901(5) 0.4358(6) 0.0717(3) 0.087(3) Uani 1 1 d . . .
H25 H 0.5350 0.4076 0.0744 0.104 Uiso 1 1 calc R . .
C26 C 0.4670(4) 0.4914(5) 0.1017(2) 0.065(2) Uani 1 1 d . . .
H26 H 0.4965 0.5027 0.1243 0.078 Uiso 1 1 calc R . .
C27 C 0.4767(5) 0.3615(6) 0.0049(2) 0.121(4) Uani 1 1 d . . .
H27A H 0.5196 0.3898 -0.0045 0.181 Uiso 1 1 calc R . .
H27B H 0.4414 0.3586 -0.0167 0.181 Uiso 1 1 calc R . .
H27C H 0.4868 0.2981 0.0145 0.181 Uiso 1 1 calc R . .
C31 C 0.4529(3) 0.8767(4) 0.09985(17) 0.0357(16) Uani 1 1 d . . .
C32 C 0.4222(3) 0.9278(4) 0.12835(17) 0.0313(16) Uani 1 1 d . . .
H32 H 0.3866 0.8998 0.1430 0.038 Uiso 1 1 calc R . .
C33 C 0.4417(3) 1.0193(4) 0.13640(17) 0.0307(16) Uani 1 1 d . . .
C34 C 0.4934(3) 1.0598(5) 0.11360(19) 0.0396(18) Uani 1 1 d . . .
C35 C 0.5199(3) 1.0099(5) 0.08299(19) 0.0457(19) Uani 1 1 d . . .
H35 H 0.5540 1.0385 0.0674 0.055 Uiso 1 1 calc R . .
C36 C 0.4983(3) 0.9177(5) 0.07402(19) 0.0434(19) Uani 1 1 d . . .
C37 C 0.5195(4) 1.1584(5) 0.1207(2) 0.062(2) Uani 1 1 d . . .
H37A H 0.5546 1.1739 0.1015 0.093 Uiso 1 1 calc R . .
H37B H 0.5407 1.1631 0.1473 0.093 Uiso 1 1 calc R . .
H37C H 0.4803 1.2024 0.1179 0.093 Uiso 1 1 calc R . .
C38 C 0.5242(3) 0.8700(5) 0.03872(19) 0.061(2) Uani 1 1 d . . .
H38A H 0.5555 0.9121 0.0250 0.092 Uiso 1 1 calc R . .
H38B H 0.4845 0.8532 0.0211 0.092 Uiso 1 1 calc R . .
H38C H 0.5497 0.8132 0.0467 0.092 Uiso 1 1 calc R . .
C41 C 0.3168(3) 0.8298(5) -0.00676(17) 0.0361(17) Uani 1 1 d . . .
C42 C 0.3019(4) 0.8802(5) -0.03998(18) 0.050(2) Uani 1 1 d . . .
H42 H 0.2925 0.9453 -0.0379 0.060 Uiso 1 1 calc R . .
C43 C 0.3002(4) 0.8390(6) -0.0762(2) 0.068(3) Uani 1 1 d . . .
H43 H 0.2897 0.8762 -0.0988 0.081 Uiso 1 1 calc R . .
C44 C 0.3136(4) 0.7433(6) -0.08098(19) 0.059(2) Uani 1 1 d . . .
C45 C 0.3260(4) 0.6916(5) -0.04704(18) 0.052(2) Uani 1 1 d . . .
H45 H 0.3331 0.6259 -0.0489 0.063 Uiso 1 1 calc R . .
C46 C 0.3282(3) 0.7331(5) -0.01089(17) 0.0445(19) Uani 1 1 d . . .
H46 H 0.3376 0.6960 0.0119 0.053 Uiso 1 1 calc R . .
C47 C 0.3146(4) 0.6984(5) -0.12212(17) 0.081(3) Uani 1 1 d . . .
H47A H 0.3158 0.7477 -0.1421 0.122 Uiso 1 1 calc R . .
H47B H 0.2725 0.6602 -0.1266 0.122 Uiso 1 1 calc R . .
H47C H 0.3562 0.6587 -0.1238 0.122 Uiso 1 1 calc R . .
C51 C 0.0986(3) 0.9007(4) 0.06726(19) 0.0346(17) Uani 1 1 d . . .
C52 C 0.1096(3) 0.9325(4) 0.10554(18) 0.0356(17) Uani 1 1 d . . .
H52 H 0.1545 0.9257 0.1181 0.043 Uiso 1 1 calc R . .
C53 C 0.0557(3) 0.9744(4) 0.12586(18) 0.0350(17) Uani 1 1 d . . .
C54 C -0.0087(4) 0.9867(5) 0.1061(2) 0.0436(18) Uani 1 1 d . . .
C55 C -0.0176(4) 0.9518(5) 0.0685(2) 0.047(2) Uani 1 1 d . . .
H55 H -0.0622 0.9591 0.0556 0.057 Uiso 1 1 calc R . .
C56 C 0.0343(4) 0.9067(5) 0.04786(19) 0.0411(18) Uani 1 1 d . . .
C57 C -0.0680(3) 1.0363(5) 0.1247(2) 0.064(2) Uani 1 1 d . . .
H57A H -0.1052 1.0487 0.1048 0.096 Uiso 1 1 calc R . .
H57B H -0.0512 1.0956 0.1361 0.096 Uiso 1 1 calc R . .
H57C H -0.0863 0.9968 0.1455 0.096 Uiso 1 1 calc R . .
C58 C 0.0198(3) 0.8666(5) 0.00741(17) 0.057(2) Uani 1 1 d . . .
H58A H -0.0258 0.8887 -0.0029 0.086 Uiso 1 1 calc R . .
H58B H 0.0195 0.7980 0.0089 0.086 Uiso 1 1 calc R . .
H58C H 0.0563 0.8869 -0.0101 0.086 Uiso 1 1 calc R . .
C61 C 0.1162(4) 0.5846(5) 0.05171(18) 0.0401(19) Uani 1 1 d . . .
C62 C 0.1644(4) 0.5804(5) 0.0236(2) 0.065(2) Uani 1 1 d . . .
H62 H 0.1981 0.6289 0.0219 0.078 Uiso 1 1 calc R . .
C63 C 0.1654(4) 0.5078(5) -0.0024(2) 0.062(2) Uani 1 1 d . . .
H63 H 0.2001 0.5068 -0.0216 0.075 Uiso 1 1 calc R . .
C64 C 0.1172(4) 0.4351(5) -0.00172(19) 0.053(2) Uani 1 1 d . . .
C65 C 0.0692(4) 0.4399(6) 0.0274(2) 0.066(2) Uani 1 1 d . . .
H65 H 0.0340 0.3934 0.0292 0.079 Uiso 1 1 calc R . .
C66 C 0.0730(3) 0.5143(5) 0.0541(2) 0.057(2) Uani 1 1 d . . .
H66 H 0.0423 0.5136 0.0753 0.068 Uiso 1 1 calc R . .
C67 C 0.1153(4) 0.3591(5) -0.03272(19) 0.073(3) Uani 1 1 d . . .
H67A H 0.0937 0.3837 -0.0572 0.110 Uiso 1 1 calc R . .
H67B H 0.0880 0.3059 -0.0236 0.110 Uiso 1 1 calc R . .
H67C H 0.1631 0.3386 -0.0374 0.110 Uiso 1 1 calc R . .
N1 N 0.4670(3) 0.2866(4) 0.26766(16) 0.0448(16) Uani 1 1 d . . .
C11' C 0.4727(4) 0.3798(5) 0.2899(2) 0.058(2) Uani 1 1 d . . .
H11A H 0.4892 0.3672 0.3173 0.069 Uiso 1 1 calc R . .
H11B H 0.5084 0.4191 0.2776 0.069 Uiso 1 1 calc R . .
C12' C 0.4054(4) 0.4342(5) 0.2905(2) 0.083(3) Uani 1 1 d . . .
H12A H 0.3903 0.4509 0.2636 0.124 Uiso 1 1 calc R . .
H12B H 0.4127 0.4913 0.3061 0.124 Uiso 1 1 calc R . .
H12C H 0.3694 0.3956 0.3023 0.124 Uiso 1 1 calc R . .
C13' C 0.4436(4) 0.3006(5) 0.2258(2) 0.058(2) Uani 1 1 d . . .
H13A H 0.3954 0.3258 0.2253 0.070 Uiso 1 1 calc R . .
H13B H 0.4416 0.2386 0.2129 0.070 Uiso 1 1 calc R . .
C14' C 0.4875(4) 0.3647(5) 0.2015(2) 0.088(3) Uani 1 1 d . . .
H14A H 0.4836 0.4291 0.2110 0.132 Uiso 1 1 calc R . .
H14B H 0.4710 0.3618 0.1739 0.132 Uiso 1 1 calc R . .
H14C H 0.5365 0.3448 0.2037 0.132 Uiso 1 1 calc R . .
C15' C 0.5406(3) 0.2456(5) 0.2711(2) 0.055(2) Uani 1 1 d . . .
H15A H 0.5727 0.2882 0.2577 0.066 Uiso 1 1 calc R . .
H15B H 0.5557 0.2437 0.2992 0.066 Uiso 1 1 calc R . .
C16' C 0.5479(4) 0.1490(5) 0.2542(2) 0.075(3) Uani 1 1 d . . .
H16A H 0.5191 0.1050 0.2685 0.113 Uiso 1 1 calc R . .
H16B H 0.5970 0.1295 0.2566 0.113 Uiso 1 1 calc R . .
H16C H 0.5325 0.1496 0.2264 0.113 Uiso 1 1 calc R . .
C17' C 0.4157(4) 0.2203(5) 0.2851(2) 0.056(2) Uani 1 1 d . . .
H17D H 0.4127 0.1632 0.2687 0.067 Uiso 1 1 calc R . .
H17E H 0.3690 0.2501 0.2841 0.067 Uiso 1 1 calc R . .
C18' C 0.4336(4) 0.1917(6) 0.3273(2) 0.083(3) Uani 1 1 d . . .
H18D H 0.4779 0.1572 0.3284 0.125 Uiso 1 1 calc R . .
H18E H 0.3964 0.1518 0.3369 0.125 Uiso 1 1 calc R . .
H18F H 0.4381 0.2478 0.3437 0.125 Uiso 1 1 calc R . .
N2 N 0.2456(3) 0.1994(3) 0.07819(14) 0.0382(14) Uani 1 1 d . . .
C21' C 0.1967(4) 0.1654(5) 0.10928(18) 0.059(2) Uani 1 1 d . . .
H21A H 0.1870 0.0981 0.1046 0.071 Uiso 1 1 calc R . .
H21B H 0.2212 0.1708 0.1353 0.071 Uiso 1 1 calc R . .
C22' C 0.1272(4) 0.2167(6) 0.1109(2) 0.079(3) Uani 1 1 d . . .
H22A H 0.1358 0.2835 0.1154 0.119 Uiso 1 1 calc R . .
H22B H 0.1004 0.1913 0.1324 0.119 Uiso 1 1 calc R . .
H22C H 0.1006 0.2082 0.0860 0.119 Uiso 1 1 calc R . .
C23' C 0.2715(4) 0.2964(4) 0.08826(18) 0.0466(19) Uani 1 1 d . . .
H23A H 0.2306 0.3369 0.0926 0.056 Uiso 1 1 calc R . .
H23B H 0.2956 0.3217 0.0654 0.056 Uiso 1 1 calc R . .
C24' C 0.3213(3) 0.3028(4) 0.12433(19) 0.056(2) Uani 1 1 d . . .
H24A H 0.3016 0.2683 0.1462 0.084 Uiso 1 1 calc R . .
H24B H 0.3277 0.3686 0.1318 0.084 Uiso 1 1 calc R . .
H24C H 0.3666 0.2756 0.1182 0.084 Uiso 1 1 calc R . .
C25' C 0.3057(4) 0.1327(5) 0.0782(2) 0.063(2) Uani 1 1 d . . .
H25A H 0.2871 0.0690 0.0729 0.076 Uiso 1 1 calc R . .
H25B H 0.3283 0.1320 0.1048 0.076 Uiso 1 1 calc R . .
C26' C 0.3618(4) 0.1537(6) 0.0484(2) 0.088(3) Uani 1 1 d . . .
H26A H 0.3396 0.1605 0.0221 0.132 Uiso 1 1 calc R . .
H26B H 0.3955 0.1021 0.0483 0.132 Uiso 1 1 calc R . .
H26C H 0.3860 0.2119 0.0557 0.132 Uiso 1 1 calc R . .
C27' C 0.2090(3) 0.2065(4) 0.03841(17) 0.0460(19) Uani 1 1 d . . .
H27D H 0.2428 0.2289 0.0193 0.055 Uiso 1 1 calc R . .
H27E H 0.1715 0.2540 0.0397 0.055 Uiso 1 1 calc R . .
C28' C 0.1767(4) 0.1146(5) 0.02308(18) 0.062(2) Uani 1 1 d . . .
H28A H 0.2132 0.0666 0.0219 0.093 Uiso 1 1 calc R . .
H28B H 0.1556 0.1245 -0.0033 0.093 Uiso 1 1 calc R . .
H28C H 0.1407 0.0938 0.0408 0.093 Uiso 1 1 calc R . .
N3 N 0.9963(3) 0.2074(4) 0.28711(16) 0.0421(15) Uani 1 1 d . . .
C31' C 0.9836(4) 0.2535(5) 0.32631(18) 0.047(2) Uani 1 1 d . . .
H31A H 0.9693 0.3192 0.3213 0.056 Uiso 1 1 calc R . .
H31B H 0.9439 0.2213 0.3382 0.056 Uiso 1 1 calc R . .
C32' C 1.0428(4) 0.2538(5) 0.35516(19) 0.068(2) Uani 1 1 d . . .
H32A H 1.0578 0.1893 0.3605 0.102 Uiso 1 1 calc R . .
H32B H 1.0284 0.2830 0.3796 0.102 Uiso 1 1 calc R . .
H32C H 1.0816 0.2893 0.3446 0.102 Uiso 1 1 calc R . .
C33' C 1.0233(3) 0.1088(4) 0.2926(2) 0.049(2) Uani 1 1 d . . .
H33A H 1.0699 0.1116 0.3061 0.059 Uiso 1 1 calc R . .
H33B H 1.0292 0.0808 0.2664 0.059 Uiso 1 1 calc R . .
C34' C 0.9765(4) 0.0444(4) 0.31599(19) 0.060(2) Uani 1 1 d . . .
H34A H 0.9709 0.0707 0.3423 0.091 Uiso 1 1 calc R . .
H34B H 0.9980 -0.0177 0.3183 0.091 Uiso 1 1 calc R . .
H34C H 0.9306 0.0391 0.3024 0.091 Uiso 1 1 calc R . .
C35' C 0.9274(3) 0.2090(5) 0.2633(2) 0.050(2) Uani 1 1 d . . .
H35A H 0.8926 0.1733 0.2781 0.060 Uiso 1 1 calc R . .
H35B H 0.9110 0.2747 0.2617 0.060 Uiso 1 1 calc R . .
C36' C 0.9277(4) 0.1703(5) 0.2223(2) 0.071(3) Uani 1 1 d . . .
H36A H 0.9604 0.2064 0.2068 0.106 Uiso 1 1 calc R . .
H36B H 0.8806 0.1747 0.2101 0.106 Uiso 1 1 calc R . .
H36C H 0.9424 0.1045 0.2233 0.106 Uiso 1 1 calc R . .
C37' C 1.0529(3) 0.2593(5) 0.2661(2) 0.051(2) Uani 1 1 d . . .
H37D H 1.0965 0.2574 0.2827 0.061 Uiso 1 1 calc R . .
H37E H 1.0620 0.2256 0.2414 0.061 Uiso 1 1 calc R . .
C38' C 1.0367(4) 0.3581(5) 0.2564(2) 0.075(3) Uani 1 1 d . . .
H38D H 0.9948 0.3609 0.2390 0.113 Uiso 1 1 calc R . .
H38E H 1.0762 0.3862 0.2433 0.113 Uiso 1 1 calc R . .
H38F H 1.0284 0.3927 0.2806 0.113 Uiso 1 1 calc R . .
S1' S 0.2742(5) 0.3103(6) 0.4238(2) 0.084(2) Uani 0.50 1 d PDU A 1
O1' O 0.2876(8) 0.3703(10) 0.4594(3) 0.115(5) Uani 0.50 1 d PDU A 1
C1' C 0.1898(7) 0.3312(14) 0.4040(6) 0.072(7) Uani 0.50 1 d PDU A 1
H1'1 H 0.1556 0.2997 0.4201 0.108 Uiso 0.50 1 calc PR A 1
H1'2 H 0.1860 0.3069 0.3771 0.108 Uiso 0.50 1 calc PR A 1
H1'3 H 0.1806 0.3987 0.4037 0.108 Uiso 0.50 1 calc PR A 1
C2' C 0.3171(10) 0.3639(15) 0.3854(5) 0.072(6) Uani 0.50 1 d PDU A 1
H2'1 H 0.3677 0.3626 0.3910 0.107 Uiso 0.50 1 calc PR A 1
H2'2 H 0.3014 0.4290 0.3827 0.107 Uiso 0.50 1 calc PR A 1
H2'3 H 0.3063 0.3301 0.3608 0.107 Uiso 0.50 1 calc PR A 1
S1" S 0.2800(7) 0.3548(7) 0.4292(3) 0.141(5) Uani 0.50 1 d PDU B 2
O1" O 0.2867(7) 0.2671(9) 0.4523(3) 0.103(4) Uani 0.50 1 d PDU B 2
C1" C 0.2048(9) 0.3689(16) 0.3990(6) 0.099(9) Uani 0.50 1 d PDU B 2
H1"1 H 0.1641 0.3766 0.4153 0.148 Uiso 0.50 1 calc PR B 2
H1"2 H 0.1982 0.3136 0.3822 0.148 Uiso 0.50 1 calc PR B 2
H1"3 H 0.2098 0.4246 0.3825 0.148 Uiso 0.50 1 calc PR B 2
C2" C 0.3351(11) 0.3303(17) 0.3893(6) 0.102(10) Uani 0.50 1 d PDU B 2
H2"1 H 0.3838 0.3261 0.3991 0.153 Uiso 0.50 1 calc PR B 2
H2"2 H 0.3307 0.3807 0.3698 0.153 Uiso 0.50 1 calc PR B 2
H2"3 H 0.3210 0.2708 0.3770 0.153 Uiso 0.50 1 calc PR B 2
S2' S 0.1293(3) 0.8678(4) 0.40580(15) 0.174(2) Uani 0.75 1 d PDU C 1
O2' O 0.0932(6) 0.7909(7) 0.4320(3) 0.176(4) Uani 0.75 1 d PDU C 1
C3' C 0.1068(8) 0.8179(9) 0.3604(3) 0.176(5) Uani 0.75 1 d PDU C 1
H3'1 H 0.1391 0.7667 0.3551 0.264 Uiso 0.75 1 calc PR C 1
H3'2 H 0.1096 0.8655 0.3398 0.264 Uiso 0.75 1 calc PR C 1
H3'3 H 0.0590 0.7934 0.3608 0.264 Uiso 0.75 1 calc PR C 1
C4' C 0.0625(4) 0.9463(6) 0.3968(3) 0.176(5) Uani 0.75 1 d PDU C 1
H4'1 H 0.0591 0.9884 0.4194 0.264 Uiso 0.75 1 calc PR C 1
H4'2 H 0.0184 0.9123 0.3926 0.264 Uiso 0.75 1 calc PR C 1
H4'3 H 0.0721 0.9830 0.3733 0.264 Uiso 0.75 1 calc PR C 1
S2" S 0.0300(8) 0.8226(12) 0.3854(5) 0.187(7) Uani 0.25 1 d PDU D 2
O2" O 0.0282(17) 0.7566(17) 0.4212(7) 0.176(4) Uani 0.25 1 d PDU D 2
C3" C 0.1102(12) 0.7772(13) 0.3713(9) 0.176(5) Uani 0.25 1 d PDU D 2
H3"1 H 0.1019 0.7230 0.3541 0.264 Uiso 0.25 1 calc PR D 2
H3"2 H 0.1379 0.7579 0.3947 0.264 Uiso 0.25 1 calc PR D 2
H3"3 H 0.1356 0.8254 0.3571 0.264 Uiso 0.25 1 calc PR D 2
C4" C 0.0779(6) 0.8930(11) 0.4189(5) 0.176(5) Uani 0.25 1 d PDU D 2
H4"1 H 0.0458 0.9315 0.4336 0.264 Uiso 0.25 1 calc PR D 2
H4"2 H 0.1094 0.9336 0.4046 0.264 Uiso 0.25 1 calc PR D 2
H4"3 H 0.1054 0.8531 0.4371 0.264 Uiso 0.25 1 calc PR D 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'
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
S2 Ni1 S1 103.88(7) . . ?
S2 Ni1 S5 109.96(8) . . ?
S1 Ni1 S5 118.05(8) . . ?
S2 Ni1 S3 105.29(7) . . ?
S1 Ni1 S3 104.21(7) . . ?
S5 Ni1 S3 114.25(7) . . ?
S8 Fe1 S4 122.04(7) . . ?
S8 Fe1 S2 105.53(7) . . ?
S4 Fe1 S2 104.92(7) . . ?
S8 Fe1 S1 114.27(7) . . ?
S4 Fe1 S1 105.14(7) . . ?
S2 Fe1 S1 102.99(6) . . ?
S4 Fe2 S7 121.58(7) . . ?
S4 Fe2 S3 104.25(7) . . ?
S7 Fe2 S3 115.13(7) . . ?
S4 Fe2 S1 104.92(7) . . ?
S7 Fe2 S1 105.09(8) . . ?
S3 Fe2 S1 104.17(7) . . ?
S4 Fe3 S9 122.39(7) . . ?
S4 Fe3 S3 104.02(7) . . ?
S9 Fe3 S3 105.73(7) . . ?
S4 Fe3 S2 104.50(7) . . ?
S9 Fe3 S2 114.34(8) . . ?
S3 Fe3 S2 103.98(6) . . ?
Ni1 S1 Fe1 73.69(6) . . ?
Ni1 S1 Fe2 73.54(6) . . ?
Fe1 S1 Fe2 72.71(6) . . ?
Ni1 S2 Fe1 74.35(6) . . ?
Ni1 S2 Fe3 73.71(6) . . ?
Fe1 S2 Fe3 73.03(6) . . ?
Fe2 S3 Fe3 73.16(6) . . ?
Fe2 S3 Ni1 73.47(6) . . ?
Fe3 S3 Ni1 72.99(6) . . ?
Fe3 S4 Fe2 73.83(5) . . ?
Fe3 S4 Fe1 73.59(6) . . ?
Fe2 S4 Fe1 73.31(5) . . ?
C7 S5 Ni1 102.9(3) . . ?
C13 S7 Fe2 114.1(2) . . ?
C33 S8 Fe1 115.9(2) . . ?
C53 S9 Fe3 116.1(2) . . ?
C1 S11 C11 106.9(3) . . ?
C21 S12 C2 99.2(3) . . ?
C31 S13 C3 106.2(3) . . ?
C41 S14 C4 101.6(3) . . ?
C5 S15 C51 105.9(3) . . ?
C6 S16 C61 99.7(3) . . ?
C2 C1 C6 119.9(6) . . ?
C2 C1 S11 122.1(5) . . ?
C6 C1 S11 117.1(5) . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 S12 119.7(5) . . ?
C3 C2 S12 119.6(5) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 S13 121.7(5) . . ?
C2 C3 S13 117.7(5) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 S14 119.7(5) . . ?
C3 C4 S14 120.2(5) . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 S15 117.2(5) . . ?
C6 C5 S15 121.4(5) . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 S16 120.0(5) . . ?
C1 C6 S16 120.5(5) . . ?
C8 C7 S5 115.3(7) . . ?
C8 C7 H7A 108.4 . . ?
S5 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
S5 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 C16 120.4(5) . . ?
C12 C11 S11 124.4(5) . . ?
C16 C11 S11 115.0(5) . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 118.0(5) . . ?
C12 C13 S7 124.2(5) . . ?
C14 C13 S7 117.8(4) . . ?
C15 C14 C13 118.4(5) . . ?
C15 C14 C17 120.3(6) . . ?
C13 C14 C17 121.2(6) . . ?
C16 C15 C14 123.8(6) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C15 C16 C11 117.6(6) . . ?
C15 C16 C18 121.2(6) . . ?
C11 C16 C18 121.1(5) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C26 117.5(7) . . ?
C22 C21 S12 124.6(6) . . ?
C26 C21 S12 117.7(6) . . ?
C21 C22 C23 122.3(8) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 120.1(9) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 118.4(9) . . ?
C23 C24 C27 120.8(10) . . ?
C25 C24 C27 120.7(10) . . ?
C26 C25 C24 121.6(9) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 120.0(8) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C36 121.4(6) . . ?
C32 C31 S13 120.7(5) . . ?
C36 C31 S13 117.7(5) . . ?
C31 C32 C33 121.8(6) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C34 118.0(6) . . ?
C32 C33 S8 123.6(5) . . ?
C34 C33 S8 118.5(5) . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 C37 118.3(6) . . ?
C33 C34 C37 122.0(6) . . ?
C34 C35 C36 122.3(6) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 116.2(6) . . ?
C31 C36 C38 123.8(7) . . ?
C35 C36 C38 120.0(6) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C41 C46 117.7(6) . . ?
C42 C41 S14 120.1(6) . . ?
C46 C41 S14 122.0(5) . . ?
C41 C42 C43 121.3(7) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C44 121.8(7) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C45 C44 C43 116.7(6) . . ?
C45 C44 C47 122.0(8) . . ?
C43 C44 C47 121.3(7) . . ?
C46 C45 C44 121.3(7) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C41 121.1(6) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C56 C51 C52 122.0(6) . . ?
C56 C51 S15 116.4(5) . . ?
C52 C51 S15 121.4(5) . . ?
C51 C52 C53 121.0(6) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 118.1(6) . . ?
C54 C53 S9 118.6(5) . . ?
C52 C53 S9 123.3(5) . . ?
C55 C54 C53 118.6(6) . . ?
C55 C54 C57 119.8(7) . . ?
C53 C54 C57 121.7(6) . . ?
C54 C55 C56 124.7(7) . . ?
C54 C55 H55 117.6 . . ?
C56 C55 H55 117.6 . . ?
C51 C56 C55 115.3(6) . . ?
C51 C56 C58 122.9(6) . . ?
C55 C56 C58 121.8(6) . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C66 C61 C62 117.3(7) . . ?
C66 C61 S16 118.4(6) . . ?
C62 C61 S16 124.2(5) . . ?
C61 C62 C63 121.2(7) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C64 122.1(7) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 H63 119.0 . . ?
C65 C64 C63 115.9(7) . . ?
C65 C64 C67 122.6(8) . . ?
C63 C64 C67 121.4(7) . . ?
C64 C65 C66 119.1(7) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
C61 C66 C65 124.2(7) . . ?
C61 C66 H66 117.9 . . ?
C65 C66 H66 117.9 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C13' N1 C17' 106.7(5) . . ?
C13' N1 C15' 111.5(5) . . ?
C17' N1 C15' 110.1(5) . . ?
C13' N1 C11' 111.6(5) . . ?
C17' N1 C11' 112.8(5) . . ?
C15' N1 C11' 104.3(5) . . ?
C12' C11' N1 114.2(6) . . ?
C12' C11' H11A 108.7 . . ?
N1 C11' H11A 108.7 . . ?
C12' C11' H11B 108.7 . . ?
N1 C11' H11B 108.7 . . ?
H11A C11' H11B 107.6 . . ?
C11' C12' H12A 109.5 . . ?
C11' C12' H12B 109.5 . . ?
H12A C12' H12B 109.5 . . ?
C11' C12' H12C 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
N1 C13' C14' 117.0(6) . . ?
N1 C13' H13A 108.1 . . ?
C14' C13' H13A 108.1 . . ?
N1 C13' H13B 108.1 . . ?
C14' C13' H13B 108.1 . . ?
H13A C13' H13B 107.3 . . ?
C13' C14' H14A 109.5 . . ?
C13' C14' H14B 109.5 . . ?
H14A C14' H14B 109.5 . . ?
C13' C14' H14C 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C16' C15' N1 115.0(6) . . ?
C16' C15' H15A 108.5 . . ?
N1 C15' H15A 108.5 . . ?
C16' C15' H15B 108.5 . . ?
N1 C15' H15B 108.5 . . ?
H15A C15' H15B 107.5 . . ?
C15' C16' H16A 109.5 . . ?
C15' C16' H16B 109.5 . . ?
H16A C16' H16B 109.5 . . ?
C15' C16' H16C 109.5 . . ?
H16A C16' H16C 109.5 . . ?
H16B C16' H16C 109.5 . . ?
N1 C17' C18' 114.6(6) . . ?
N1 C17' H17D 108.6 . . ?
C18' C17' H17D 108.6 . . ?
N1 C17' H17E 108.6 . . ?
C18' C17' H17E 108.6 . . ?
H17D C17' H17E 107.6 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C25' N2 C27' 112.0(5) . . ?
C25' N2 C23' 109.9(5) . . ?
C27' N2 C23' 106.3(5) . . ?
C25' N2 C21' 107.0(5) . . ?
C27' N2 C21' 111.7(5) . . ?
C23' N2 C21' 110.0(5) . . ?
C22' C21' N2 115.9(6) . . ?
C22' C21' H21A 108.3 . . ?
N2 C21' H21A 108.3 . . ?
C22' C21' H21B 108.3 . . ?
N2 C21' H21B 108.3 . . ?
H21A C21' H21B 107.4 . . ?
C21' C22' H22A 109.5 . . ?
C21' C22' H22B 109.5 . . ?
H22A C22' H22B 109.5 . . ?
C21' C22' H22C 109.5 . . ?
H22A C22' H22C 109.5 . . ?
H22B C22' H22C 109.5 . . ?
N2 C23' C24' 115.3(5) . . ?
N2 C23' H23A 108.4 . . ?
C24' C23' H23A 108.4 . . ?
N2 C23' H23B 108.4 . . ?
C24' C23' H23B 108.4 . . ?
H23A C23' H23B 107.5 . . ?
C23' C24' H24A 109.5 . . ?
C23' C24' H24B 109.5 . . ?
H24A C24' H24B 109.5 . . ?
C23' C24' H24C 109.5 . . ?
H24A C24' H24C 109.5 . . ?
H24B C24' H24C 109.5 . . ?
N2 C25' C26' 115.7(6) . . ?
N2 C25' H25A 108.4 . . ?
C26' C25' H25A 108.4 . . ?
N2 C25' H25B 108.4 . . ?
C26' C25' H25B 108.4 . . ?
H25A C25' H25B 107.4 . . ?
C25' C26' H26A 109.5 . . ?
C25' C26' H26B 109.5 . . ?
H26A C26' H26B 109.5 . . ?
C25' C26' H26C 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
N2 C27' C28' 114.6(5) . . ?
N2 C27' H27D 108.6 . . ?
C28' C27' H27D 108.6 . . ?
N2 C27' H27E 108.6 . . ?
C28' C27' H27E 108.6 . . ?
H27D C27' H27E 107.6 . . ?
C27' C28' H28A 109.5 . . ?
C27' C28' H28B 109.5 . . ?
H28A C28' H28B 109.5 . . ?
C27' C28' H28C 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 109.5 . . ?
C33' N3 C37' 105.5(5) . . ?
C33' N3 C31' 111.2(5) . . ?
C37' N3 C31' 110.3(5) . . ?
C33' N3 C35' 111.4(5) . . ?
C37' N3 C35' 111.3(5) . . ?
C31' N3 C35' 107.2(5) . . ?
C32' C31' N3 116.3(6) . . ?
C32' C31' H31A 108.2 . . ?
N3 C31' H31A 108.2 . . ?
C32' C31' H31B 108.2 . . ?
N3 C31' H31B 108.2 . . ?
H31A C31' H31B 107.4 . . ?
C31' C32' H32A 109.5 . . ?
C31' C32' H32B 109.5 . . ?
H32A C32' H32B 109.5 . . ?
C31' C32' H32C 109.5 . . ?
H32A C32' H32C 109.5 . . ?
H32B C32' H32C 109.5 . . ?
N3 C33' C34' 114.9(5) . . ?
N3 C33' H33A 108.5 . . ?
C34' C33' H33A 108.5 . . ?
N3 C33' H33B 108.5 . . ?
C34' C33' H33B 108.5 . . ?
H33A C33' H33B 107.5 . . ?
C33' C34' H34A 109.5 . . ?
C33' C34' H34B 109.5 . . ?
H34A C34' H34B 109.5 . . ?
C33' C34' H34C 109.5 . . ?
H34A C34' H34C 109.5 . . ?
H34B C34' H34C 109.5 . . ?
C36' C35' N3 117.0(5) . . ?
C36' C35' H35A 108.0 . . ?
N3 C35' H35A 108.0 . . ?
C36' C35' H35B 108.0 . . ?
N3 C35' H35B 108.0 . . ?
H35A C35' H35B 107.3 . . ?
C35' C36' H36A 109.5 . . ?
C35' C36' H36B 109.5 . . ?
H36A C36' H36B 109.5 . . ?
C35' C36' H36C 109.5 . . ?
H36A C36' H36C 109.5 . . ?
H36B C36' H36C 109.5 . . ?
C38' C37' N3 115.0(5) . . ?
C38' C37' H37D 108.5 . . ?
N3 C37' H37D 108.5 . . ?
C38' C37' H37E 108.5 . . ?
N3 C37' H37E 108.5 . . ?
H37D C37' H37E 107.5 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
O1' S1' C2' 106.5(10) . . ?
O1' S1' C1' 109.9(10) . . ?
C2' S1' C1' 95.1(9) . . ?
S1' C1' H1'1 109.5 . . ?
S1' C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
S1' C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
S1' C2' H2'1 109.5 . . ?
S1' C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
S1' C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
O1" S1" C1" 117.5(12) . . ?
O1" S1" C2" 101.4(11) . . ?
C1" S1" C2" 94.1(10) . . ?
S1" C1" H1"1 109.5 . . ?
S1" C1" H1"2 109.5 . . ?
H1"1 C1" H1"2 109.5 . . ?
S1" C1" H1"3 109.5 . . ?
H1"1 C1" H1"3 109.5 . . ?
H1"2 C1" H1"3 109.5 . . ?
S1" C2" H2"1 109.5 . . ?
S1" C2" H2"2 109.5 . . ?
H2"1 C2" H2"2 109.5 . . ?
S1" C2" H2"3 109.5 . . ?
H2"1 C2" H2"3 109.5 . . ?
H2"2 C2" H2"3 109.5 . . ?
O2' S2' C4' 102.3(6) . . ?
O2' S2' C3' 96.8(7) . . ?
C4' S2' C3' 87.3(6) . . ?
S2' C3' H3'1 109.5 . . ?
S2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
S2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
S2' C4' H4'1 109.5 . . ?
S2' C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
S2' C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
O2" S2" C3" 92.2(13) . . ?
O2" S2" C4" 82.1(12) . . ?
C3" S2" C4" 87.0(6) . . ?
S2" C3" H3"1 109.5 . . ?
S2" C3" H3"2 109.5 . . ?
H3"1 C3" H3"2 109.5 . . ?
S2" C3" H3"3 109.5 . . ?
H3"1 C3" H3"3 109.5 . . ?
H3"2 C3" H3"3 109.5 . . ?
S2" C4" H4"1 109.5 . . ?
S2" C4" H4"2 109.5 . . ?
H4"1 C4" H4"2 109.5 . . ?
S2" C4" H4"3 109.5 . . ?
H4"1 C4" H4"3 109.5 . . ?
H4"2 C4" H4"3 109.5 . . ?
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
Ni1 S2 2.2630(18) . ?
Ni1 S1 2.2910(19) . ?
Ni1 S5 2.2958(18) . ?
Ni1 S3 2.3058(19) . ?
Fe1 S8 2.2807(19) . ?
Fe1 S4 2.2852(18) . ?
Fe1 S2 2.2875(19) . ?
Fe1 S1 2.2943(19) . ?
Fe2 S4 2.2814(16) . ?
Fe2 S7 2.287(2) . ?
Fe2 S3 2.2935(19) . ?
Fe2 S1 2.3048(19) . ?
Fe3 S4 2.2790(18) . ?
Fe3 S9 2.286(2) . ?
Fe3 S3 2.3030(18) . ?
Fe3 S2 2.3065(19) . ?
S5 C7 1.809(9) . ?
S7 C13 1.757(6) . ?
S8 C33 1.768(6) . ?
S9 C53 1.762(6) . ?
S11 C1 1.774(6) . ?
S11 C11 1.781(6) . ?
S12 C21 1.772(7) . ?
S12 C2 1.787(6) . ?
S13 C31 1.787(7) . ?
S13 C3 1.788(6) . ?
S14 C41 1.758(6) . ?
S14 C4 1.781(6) . ?
S15 C5 1.769(6) . ?
S15 C51 1.793(6) . ?
S16 C6 1.763(6) . ?
S16 C61 1.780(7) . ?
C1 C2 1.400(8) . ?
C1 C6 1.414(8) . ?
C2 C3 1.408(8) . ?
C3 C4 1.403(8) . ?
C4 C5 1.397(8) . ?
C5 C6 1.412(7) . ?
C7 C8 1.434(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.393(7) . ?
C11 C16 1.411(7) . ?
C12 C13 1.394(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.432(8) . ?
C14 C15 1.394(8) . ?
C14 C17 1.507(7) . ?
C15 C16 1.369(7) . ?
C15 H15 0.9500 . ?
C16 C18 1.502(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.353(9) . ?
C21 C26 1.417(9) . ?
C22 C23 1.400(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(11) . ?
C24 C27 1.510(10) . ?
C25 C26 1.379(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.366(7) . ?
C31 C36 1.392(8) . ?
C32 C33 1.383(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.407(8) . ?
C34 C35 1.377(8) . ?
C34 C37 1.511(8) . ?
C35 C36 1.409(9) . ?
C35 H35 0.9500 . ?
C36 C38 1.484(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.361(8) . ?
C41 C46 1.406(8) . ?
C42 C43 1.366(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(9) . ?
C44 C47 1.541(8) . ?
C45 C46 1.365(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 C56 1.376(8) . ?
C51 C52 1.389(8) . ?
C52 C53 1.400(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(8) . ?
C54 C55 1.379(8) . ?
C54 C57 1.501(8) . ?
C55 C56 1.396(8) . ?
C55 H55 0.9500 . ?
C56 C58 1.508(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 C66 1.304(8) . ?
C61 C62 1.360(8) . ?
C62 C63 1.363(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(9) . ?
C64 C67 1.514(8) . ?
C65 C66 1.399(9) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N1 C13' 1.490(8) . ?
N1 C17' 1.503(7) . ?
N1 C15' 1.526(8) . ?
N1 C11' 1.533(8) . ?
C11' C12' 1.505(9) . ?
C11' H11A 0.9900 . ?
C11' H11B 0.9900 . ?
C12' H12A 0.9800 . ?
C12' H12B 0.9800 . ?
C12' H12C 0.9800 . ?
C13' C14' 1.513(8) . ?
C13' H13A 0.9900 . ?
C13' H13B 0.9900 . ?
C14' H14A 0.9800 . ?
C14' H14B 0.9800 . ?
C14' H14C 0.9800 . ?
C15' C16' 1.503(9) . ?
C15' H15A 0.9900 . ?
C15' H15B 0.9900 . ?
C16' H16A 0.9800 . ?
C16' H16B 0.9800 . ?
C16' H16C 0.9800 . ?
C17' C18' 1.518(8) . ?
C17' H17D 0.9900 . ?
C17' H17E 0.9900 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
N2 C25' 1.493(7) . ?
N2 C27' 1.504(7) . ?
N2 C23' 1.506(7) . ?
N2 C21' 1.522(7) . ?
C21' C22' 1.521(9) . ?
C21' H21A 0.9900 . ?
C21' H21B 0.9900 . ?
C22' H22A 0.9800 . ?
C22' H22B 0.9800 . ?
C22' H22C 0.9800 . ?
C23' C24' 1.527(8) . ?
C23' H23A 0.9900 . ?
C23' H23B 0.9900 . ?
C24' H24A 0.9800 . ?
C24' H24B 0.9800 . ?
C24' H24C 0.9800 . ?
C25' C26' 1.536(9) . ?
C25' H25A 0.9900 . ?
C25' H25B 0.9900 . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C27' C28' 1.534(8) . ?
C27' H27D 0.9900 . ?
C27' H27E 0.9900 . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 0.9800 . ?
N3 C33' 1.508(7) . ?
N3 C37' 1.516(7) . ?
N3 C31' 1.516(7) . ?
N3 C35' 1.521(8) . ?
C31' C32' 1.469(8) . ?
C31' H31A 0.9900 . ?
C31' H31B 0.9900 . ?
C32' H32A 0.9800 . ?
C32' H32B 0.9800 . ?
C32' H32C 0.9800 . ?
C33' C34' 1.530(8) . ?
C33' H33A 0.9900 . ?
C33' H33B 0.9900 . ?
C34' H34A 0.9800 . ?
C34' H34B 0.9800 . ?
C34' H34C 0.9800 . ?
C35' C36' 1.503(8) . ?
C35' H35A 0.9900 . ?
C35' H35B 0.9900 . ?
C36' H36A 0.9800 . ?
C36' H36B 0.9800 . ?
C36' H36C 0.9800 . ?
C37' C38' 1.479(9) . ?
C37' H37D 0.9900 . ?
C37' H37E 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
S1' O1' 1.496(12) . ?
S1' C2' 1.751(12) . ?
S1' C1' 1.753(12) . ?
C1' H1'1 0.9800 . ?
C1' H1'2 0.9800 . ?
C1' H1'3 0.9800 . ?
C2' H2'1 0.9800 . ?
C2' H2'2 0.9800 . ?
C2' H2'3 0.9800 . ?
S1" O1" 1.483(12) . ?
S1" C1" 1.747(13) . ?
S1" C2" 1.789(13) . ?
C1" H1"1 0.9800 . ?
C1" H1"2 0.9800 . ?
C1" H1"3 0.9800 . ?
C2" H2"1 0.9800 . ?
C2" H2"2 0.9800 . ?
C2" H2"3 0.9800 . ?
S2' O2' 1.592(6) . ?
S2' C4' 1.719(4) . ?
S2' C3' 1.740(5) . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
S2" O2" 1.543(8) . ?
S2" C3" 1.751(9) . ?
S2" C4" 1.752(9) . ?
C3" H3"1 0.9800 . ?
C3" H3"2 0.9800 . ?
C3" H3"3 0.9800 . ?
C4" H4"1 0.9800 . ?
C4" H4"2 0.9800 . ?
C4" H4"3 0.9800 . ?
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
S2 Ni1 S1 Fe1 -17.33(7) . . . . ?
S5 Ni1 S1 Fe1 -139.33(8) . . . . ?
S3 Ni1 S1 Fe1 92.72(6) . . . . ?
S2 Ni1 S1 Fe2 -93.65(7) . . . . ?
S5 Ni1 S1 Fe2 144.35(7) . . . . ?
S3 Ni1 S1 Fe2 16.40(6) . . . . ?
S8 Fe1 S1 Ni1 130.98(7) . . . . ?
S4 Fe1 S1 Ni1 -92.57(7) . . . . ?
S2 Fe1 S1 Ni1 17.07(7) . . . . ?
S8 Fe1 S1 Fe2 -151.62(7) . . . . ?
S4 Fe1 S1 Fe2 -15.17(7) . . . . ?
S2 Fe1 S1 Fe2 94.47(7) . . . . ?
S4 Fe2 S1 Ni1 92.78(6) . . . . ?
S7 Fe2 S1 Ni1 -137.94(6) . . . . ?
S3 Fe2 S1 Ni1 -16.48(6) . . . . ?
S4 Fe2 S1 Fe1 15.18(7) . . . . ?
S7 Fe2 S1 Fe1 144.46(6) . . . . ?
S3 Fe2 S1 Fe1 -94.09(6) . . . . ?
S1 Ni1 S2 Fe1 17.32(7) . . . . ?
S5 Ni1 S2 Fe1 144.55(7) . . . . ?
S3 Ni1 S2 Fe1 -91.93(7) . . . . ?
S1 Ni1 S2 Fe3 93.80(7) . . . . ?
S5 Ni1 S2 Fe3 -138.98(7) . . . . ?
S3 Ni1 S2 Fe3 -15.45(7) . . . . ?
S8 Fe1 S2 Ni1 -137.35(7) . . . . ?
S4 Fe1 S2 Ni1 92.57(6) . . . . ?
S1 Fe1 S2 Ni1 -17.23(7) . . . . ?
S8 Fe1 S2 Fe3 145.30(7) . . . . ?
S4 Fe1 S2 Fe3 15.22(6) . . . . ?
S1 Fe1 S2 Fe3 -94.58(6) . . . . ?
S4 Fe3 S2 Ni1 -93.42(6) . . . . ?
S9 Fe3 S2 Ni1 130.17(7) . . . . ?
S3 Fe3 S2 Ni1 15.38(7) . . . . ?
S4 Fe3 S2 Fe1 -15.24(6) . . . . ?
S9 Fe3 S2 Fe1 -151.64(7) . . . . ?
S3 Fe3 S2 Fe1 93.57(6) . . . . ?
S4 Fe2 S3 Fe3 -16.62(7) . . . . ?
S7 Fe2 S3 Fe3 -152.34(7) . . . . ?
S1 Fe2 S3 Fe3 93.14(6) . . . . ?
S4 Fe2 S3 Ni1 -93.38(6) . . . . ?
S7 Fe2 S3 Ni1 130.90(7) . . . . ?
S1 Fe2 S3 Ni1 16.38(7) . . . . ?
S4 Fe3 S3 Fe2 16.62(7) . . . . ?
S9 Fe3 S3 Fe2 146.70(7) . . . . ?
S2 Fe3 S3 Fe2 -92.54(7) . . . . ?
S4 Fe3 S3 Ni1 94.01(7) . . . . ?
S9 Fe3 S3 Ni1 -135.90(7) . . . . ?
S2 Fe3 S3 Ni1 -15.15(7) . . . . ?
S2 Ni1 S3 Fe2 92.52(7) . . . . ?
S1 Ni1 S3 Fe2 -16.49(6) . . . . ?
S5 Ni1 S3 Fe2 -146.73(7) . . . . ?
S2 Ni1 S3 Fe3 15.54(7) . . . . ?
S1 Ni1 S3 Fe3 -93.47(6) . . . . ?
S5 Ni1 S3 Fe3 136.28(8) . . . . ?
S9 Fe3 S4 Fe2 -135.94(8) . . . . ?
S3 Fe3 S4 Fe2 -16.65(7) . . . . ?
S2 Fe3 S4 Fe2 92.13(6) . . . . ?
S9 Fe3 S4 Fe1 147.14(8) . . . . ?
S3 Fe3 S4 Fe1 -93.57(7) . . . . ?
S2 Fe3 S4 Fe1 15.21(6) . . . . ?
S7 Fe2 S4 Fe3 148.84(8) . . . . ?
S3 Fe2 S4 Fe3 16.74(7) . . . . ?
S1 Fe2 S4 Fe3 -92.47(7) . . . . ?
S7 Fe2 S4 Fe1 -133.88(8) . . . . ?
S3 Fe2 S4 Fe1 94.02(7) . . . . ?
S1 Fe2 S4 Fe1 -15.19(7) . . . . ?
S8 Fe1 S4 Fe3 -134.94(8) . . . . ?
S2 Fe1 S4 Fe3 -15.37(6) . . . . ?
S1 Fe1 S4 Fe3 92.88(6) . . . . ?
S8 Fe1 S4 Fe2 147.46(8) . . . . ?
S2 Fe1 S4 Fe2 -92.97(6) . . . . ?
S1 Fe1 S4 Fe2 15.28(7) . . . . ?
S2 Ni1 S5 C7 168.7(3) . . . . ?
S1 Ni1 S5 C7 -72.4(3) . . . . ?
S3 Ni1 S5 C7 50.6(3) . . . . ?
S4 Fe2 S7 C13 -33.3(2) . . . . ?
S3 Fe2 S7 C13 94.1(2) . . . . ?
S1 Fe2 S7 C13 -152.0(2) . . . . ?
S4 Fe1 S8 C33 -17.2(3) . . . . ?
S2 Fe1 S8 C33 -136.5(2) . . . . ?
S1 Fe1 S8 C33 111.1(2) . . . . ?
S4 Fe3 S9 C53 -18.0(3) . . . . ?
S3 Fe3 S9 C53 -136.5(2) . . . . ?
S2 Fe3 S9 C53 109.8(2) . . . . ?
C11 S11 C1 C2 63.9(5) . . . . ?
C11 S11 C1 C6 -127.3(4) . . . . ?
C6 C1 C2 C3 2.5(9) . . . . ?
S11 C1 C2 C3 171.1(4) . . . . ?
C6 C1 C2 S12 -171.2(4) . . . . ?
S11 C1 C2 S12 -2.6(7) . . . . ?
C21 S12 C2 C1 102.3(5) . . . . ?
C21 S12 C2 C3 -71.4(5) . . . . ?
C1 C2 C3 C4 -2.2(9) . . . . ?
S12 C2 C3 C4 171.5(4) . . . . ?
C1 C2 C3 S13 -173.4(4) . . . . ?
S12 C2 C3 S13 0.3(7) . . . . ?
C31 S13 C3 C4 52.2(6) . . . . ?
C31 S13 C3 C2 -136.8(5) . . . . ?
C2 C3 C4 C5 3.6(9) . . . . ?
S13 C3 C4 C5 174.4(4) . . . . ?
C2 C3 C4 S14 -170.5(4) . . . . ?
S13 C3 C4 S14 0.4(7) . . . . ?
C41 S14 C4 C5 -71.4(5) . . . . ?
C41 S14 C4 C3 102.6(5) . . . . ?
C3 C4 C5 C6 -5.4(9) . . . . ?
S14 C4 C5 C6 168.7(4) . . . . ?
C3 C4 C5 S15 -176.1(4) . . . . ?
S14 C4 C5 S15 -2.0(7) . . . . ?
C51 S15 C5 C4 -134.0(5) . . . . ?
C51 S15 C5 C6 55.3(5) . . . . ?
C4 C5 C6 C1 5.7(8) . . . . ?
S15 C5 C6 C1 176.0(4) . . . . ?
C4 C5 C6 S16 -166.8(4) . . . . ?
S15 C5 C6 S16 3.5(7) . . . . ?
C2 C1 C6 C5 -4.2(9) . . . . ?
S11 C1 C6 C5 -173.3(4) . . . . ?
C2 C1 C6 S16 168.3(4) . . . . ?
S11 C1 C6 S16 -0.9(6) . . . . ?
C61 S16 C6 C5 100.9(5) . . . . ?
C61 S16 C6 C1 -71.5(5) . . . . ?
Ni1 S5 C7 C8 87.7(8) . . . . ?
C1 S11 C11 C12 17.0(6) . . . . ?
C1 S11 C11 C16 -167.7(5) . . . . ?
C16 C11 C12 C13 -0.3(10) . . . . ?
S11 C11 C12 C13 174.6(5) . . . . ?
C11 C12 C13 C14 0.1(10) . . . . ?
C11 C12 C13 S7 178.4(5) . . . . ?
Fe2 S7 C13 C12 26.9(6) . . . . ?
Fe2 S7 C13 C14 -154.8(4) . . . . ?
C12 C13 C14 C15 0.1(9) . . . . ?
S7 C13 C14 C15 -178.3(5) . . . . ?
C12 C13 C14 C17 -178.2(6) . . . . ?
S7 C13 C14 C17 3.4(8) . . . . ?
C13 C14 C15 C16 -0.1(10) . . . . ?
C17 C14 C15 C16 178.2(6) . . . . ?
C14 C15 C16 C11 -0.1(10) . . . . ?
C14 C15 C16 C18 -178.3(6) . . . . ?
C12 C11 C16 C15 0.3(10) . . . . ?
S11 C11 C16 C15 -175.1(5) . . . . ?
C12 C11 C16 C18 178.5(6) . . . . ?
S11 C11 C16 C18 3.1(8) . . . . ?
C2 S12 C21 C22 -32.7(7) . . . . ?
C2 S12 C21 C26 151.9(5) . . . . ?
C26 C21 C22 C23 1.1(10) . . . . ?
S12 C21 C22 C23 -174.2(5) . . . . ?
C21 C22 C23 C24 1.1(11) . . . . ?
C22 C23 C24 C25 -1.8(13) . . . . ?
C22 C23 C24 C27 -179.6(7) . . . . ?
C23 C24 C25 C26 0.3(14) . . . . ?
C27 C24 C25 C26 178.1(7) . . . . ?
C24 C25 C26 C21 2.0(13) . . . . ?
C22 C21 C26 C25 -2.7(10) . . . . ?
S12 C21 C26 C25 173.0(6) . . . . ?
C3 S13 C31 C32 44.3(6) . . . . ?
C3 S13 C31 C36 -132.2(5) . . . . ?
C36 C31 C32 C33 -8.8(9) . . . . ?
S13 C31 C32 C33 174.8(5) . . . . ?
C31 C32 C33 C34 1.4(9) . . . . ?
C31 C32 C33 S8 -177.0(5) . . . . ?
Fe1 S8 C33 C32 -6.4(6) . . . . ?
Fe1 S8 C33 C34 175.2(4) . . . . ?
C32 C33 C34 C35 3.6(10) . . . . ?
S8 C33 C34 C35 -177.9(5) . . . . ?
C32 C33 C34 C37 -178.4(6) . . . . ?
S8 C33 C34 C37 0.0(9) . . . . ?
C33 C34 C35 C36 -1.6(11) . . . . ?
C37 C34 C35 C36 -179.6(7) . . . . ?
C32 C31 C36 C35 10.4(9) . . . . ?
S13 C31 C36 C35 -173.1(5) . . . . ?
C32 C31 C36 C38 -169.8(6) . . . . ?
S13 C31 C36 C38 6.7(9) . . . . ?
C34 C35 C36 C31 -5.3(10) . . . . ?
C34 C35 C36 C38 174.9(7) . . . . ?
C4 S14 C41 C42 145.9(5) . . . . ?
C4 S14 C41 C46 -40.5(6) . . . . ?
C46 C41 C42 C43 -2.0(11) . . . . ?
S14 C41 C42 C43 171.9(6) . . . . ?
C41 C42 C43 C44 0.0(12) . . . . ?
C42 C43 C44 C45 2.5(12) . . . . ?
C42 C43 C44 C47 -177.4(7) . . . . ?
C43 C44 C45 C46 -3.0(11) . . . . ?
C47 C44 C45 C46 176.9(7) . . . . ?
C44 C45 C46 C41 1.1(11) . . . . ?
C42 C41 C46 C45 1.4(10) . . . . ?
S14 C41 C46 C45 -172.4(5) . . . . ?
C5 S15 C51 C56 -143.1(5) . . . . ?
C5 S15 C51 C52 42.3(6) . . . . ?
C56 C51 C52 C53 -1.5(9) . . . . ?
S15 C51 C52 C53 172.7(5) . . . . ?
C51 C52 C53 C54 -2.5(9) . . . . ?
C51 C52 C53 S9 -180.0(5) . . . . ?
Fe3 S9 C53 C54 -177.7(4) . . . . ?
Fe3 S9 C53 C52 -0.2(6) . . . . ?
C52 C53 C54 C55 4.0(10) . . . . ?
S9 C53 C54 C55 -178.4(5) . . . . ?
C52 C53 C54 C57 -176.2(6) . . . . ?
S9 C53 C54 C57 1.5(9) . . . . ?
C53 C54 C55 C56 -1.8(11) . . . . ?
C57 C54 C55 C56 178.3(6) . . . . ?
C52 C51 C56 C55 3.7(9) . . . . ?
S15 C51 C56 C55 -170.9(5) . . . . ?
C52 C51 C56 C58 -175.6(6) . . . . ?
S15 C51 C56 C58 9.9(8) . . . . ?
C54 C55 C56 C51 -2.0(10) . . . . ?
C54 C55 C56 C58 177.2(7) . . . . ?
C6 S16 C61 C66 145.4(6) . . . . ?
C6 S16 C61 C62 -38.0(7) . . . . ?
C66 C61 C62 C63 3.2(12) . . . . ?
S16 C61 C62 C63 -173.5(6) . . . . ?
C61 C62 C63 C64 0.5(13) . . . . ?
C62 C63 C64 C65 -1.3(12) . . . . ?
C62 C63 C64 C67 175.1(7) . . . . ?
C63 C64 C65 C66 -1.4(11) . . . . ?
C67 C64 C65 C66 -177.7(7) . . . . ?
C62 C61 C66 C65 -6.2(12) . . . . ?
S16 C61 C66 C65 170.6(6) . . . . ?
C64 C65 C66 C61 5.5(13) . . . . ?
C13' N1 C11' C12' 59.5(8) . . . . ?
C17' N1 C11' C12' -60.6(8) . . . . ?
C15' N1 C11' C12' 179.9(6) . . . . ?
C17' N1 C13' C14' -179.5(6) . . . . ?
C15' N1 C13' C14' -59.2(8) . . . . ?
C11' N1 C13' C14' 57.0(8) . . . . ?
C13' N1 C15' C16' -64.1(8) . . . . ?
C17' N1 C15' C16' 54.1(8) . . . . ?
C11' N1 C15' C16' 175.4(6) . . . . ?
C13' N1 C17' C18' 175.9(6) . . . . ?
C15' N1 C17' C18' 54.8(8) . . . . ?
C11' N1 C17' C18' -61.3(8) . . . . ?
C25' N2 C21' C22' -172.8(6) . . . . ?
C27' N2 C21' C22' -50.0(7) . . . . ?
C23' N2 C21' C22' 67.8(7) . . . . ?
C25' N2 C23' C24' -48.6(7) . . . . ?
C27' N2 C23' C24' -169.9(5) . . . . ?
C21' N2 C23' C24' 69.0(7) . . . . ?
C27' N2 C25' C26' 56.8(8) . . . . ?
C23' N2 C25' C26' -61.1(7) . . . . ?
C21' N2 C25' C26' 179.6(6) . . . . ?
C25' N2 C27' C28' 61.5(7) . . . . ?
C23' N2 C27' C28' -178.5(5) . . . . ?
C21' N2 C27' C28' -58.5(7) . . . . ?
C33' N3 C31' C32' 54.0(8) . . . . ?
C37' N3 C31' C32' -62.6(8) . . . . ?
C35' N3 C31' C32' 176.0(6) . . . . ?
C37' N3 C33' C34' 176.0(6) . . . . ?
C31' N3 C33' C34' 56.4(7) . . . . ?
C35' N3 C33' C34' -63.2(7) . . . . ?
C33' N3 C35' C36' -60.6(8) . . . . ?
C37' N3 C35' C36' 56.8(8) . . . . ?
C31' N3 C35' C36' 177.6(6) . . . . ?
C33' N3 C37' C38' 178.2(6) . . . . ?
C31' N3 C37' C38' -61.6(8) . . . . ?
C35' N3 C37' C38' 57.3(8) . . . . ?
