#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:33:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179116 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/78/4307856.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_4307856
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         'C58 H51 Fe4 S15, 3(C8 H20 N), 2(C2 H6 O S)'
_chemical_formula_sum            'C86 H123 Fe4 N3 O2 S17'
_chemical_formula_weight         1999.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.803(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.127(2)
_cell_length_b                   35.084(6)
_cell_length_c                   19.619(3)
_cell_measurement_reflns_used    966
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      17.98
_cell_measurement_theta_min      2.26
_cell_volume                     9582(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43439
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        'no decay, variation 0.0014'
_diffrn_standards_interval_count 153
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002a)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         12518
_refine_ls_number_restraints     727
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0708
_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)+(0.1011P)²+2.2009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                7447
_reflns_number_total             12518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062362zsi20061211_062510_5.cif
_cod_data_source_block           11
_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_original_cell_volume        9581(3)
_cod_database_code               4307856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Fe1 Fe -0.12615(9) 0.29505(3) 0.69636(6) 0.0502(4) Uani 1 1 d . . .
Fe2 Fe -0.13621(8) 0.30576(3) 0.83272(6) 0.0470(3) Uani 1 1 d . . .
Fe3 Fe 0.00687(9) 0.26241(3) 0.79533(6) 0.0479(3) Uani 1 1 d . . .
Fe4 Fe -0.18145(9) 0.22941(3) 0.78352(6) 0.0487(3) Uani 1 1 d . . .
S1 S -0.25791(16) 0.29054(6) 0.74947(12) 0.0521(6) Uani 1 1 d . . .
S2 S -0.07251(17) 0.23339(6) 0.70054(12) 0.0532(6) Uani 1 1 d . . .
S3 S -0.07988(16) 0.24890(6) 0.88175(11) 0.0505(6) Uani 1 1 d . . .
S4 S -0.01854(15) 0.32639(6) 0.77289(11) 0.0473(6) Uani 1 1 d . . .
S5 S -0.33635(17) 0.21191(6) 0.80549(13) 0.0602(7) Uani 1 1 d . . .
S6 S -0.15625(18) 0.16226(7) 0.77929(14) 0.0647(7) Uani 1 1 d . . .
S7 S -0.18405(17) 0.34804(7) 0.90904(14) 0.0655(7) Uani 1 1 d . A .
S8 S -0.1479(2) 0.31152(7) 0.58225(13) 0.0721(8) Uani 1 1 d . . .
S9 S 0.16120(17) 0.24533(7) 0.83863(13) 0.0618(7) Uani 1 1 d . A .
S11 S -0.03341(17) 0.45593(6) 0.67700(12) 0.0575(6) Uani 1 1 d . . .
S12 S 0.00111(16) 0.46375(6) 0.83581(12) 0.0528(6) Uani 1 1 d . . .
S13 S 0.17417(16) 0.41531(7) 0.93001(12) 0.0549(6) Uani 1 1 d . A .
S14 S 0.32038(17) 0.37155(7) 0.85779(14) 0.0700(8) Uani 1 1 d . . .
S15 S 0.2852(2) 0.36499(8) 0.68951(15) 0.0821(9) Uani 1 1 d . A .
S16 S 0.13136(19) 0.41677(7) 0.60387(13) 0.0660(7) Uani 1 1 d . . .
C1 C 0.0625(6) 0.4293(2) 0.7254(5) 0.049(2) Uani 1 1 d . . .
C2 C 0.0750(6) 0.4318(2) 0.7980(5) 0.048(2) Uani 1 1 d . A .
C3 C 0.1515(6) 0.4121(2) 0.8386(4) 0.047(2) Uani 1 1 d . . .
C4 C 0.2154(6) 0.3916(2) 0.8062(5) 0.053(2) Uani 1 1 d . A .
C5 C 0.2039(6) 0.3893(2) 0.7341(5) 0.056(3) Uani 1 1 d . . .
C6 C 0.1304(6) 0.4103(2) 0.6941(5) 0.053(2) Uani 1 1 d . A .
C11 C -0.0852(6) 0.4242(2) 0.6094(4) 0.053(2) Uani 1 1 d . . .
C12 C -0.0935(6) 0.3854(2) 0.6210(5) 0.052(2) Uani 1 1 d . . .
H12 H -0.0677 0.3753 0.6652 0.062 Uiso 1 1 calc R . .
C13 C -0.1376(7) 0.3614(3) 0.5707(5) 0.061(3) Uani 1 1 d . . .
C14 C -0.1768(8) 0.3772(3) 0.5055(5) 0.077(3) Uani 1 1 d . . .
C15 C -0.1690(8) 0.4156(3) 0.4958(6) 0.086(3) Uani 1 1 d . . .
H15 H -0.1977 0.4259 0.4524 0.103 Uiso 1 1 calc R . .
C16 C -0.1215(7) 0.4407(3) 0.5457(5) 0.070(3) Uani 1 1 d . . .
C17 C -0.1126(8) 0.4825(3) 0.5302(5) 0.088(3) Uani 1 1 d . . .
H17A H -0.1496 0.4974 0.5587 0.132 Uiso 1 1 calc R . .
H17B H -0.1374 0.4872 0.4812 0.132 Uiso 1 1 calc R . .
H17C H -0.0448 0.4900 0.5406 0.132 Uiso 1 1 calc R . .
C18 C -0.2255(11) 0.3514(4) 0.4467(6) 0.142(6) Uani 1 1 d . . .
H18A H -0.2636 0.3670 0.4107 0.213 Uiso 1 1 calc R . .
H18B H -0.2675 0.3332 0.4649 0.213 Uiso 1 1 calc R . .
H18C H -0.1763 0.3375 0.4270 0.213 Uiso 1 1 calc R . .
C21 C 0.0444(7) 0.5080(2) 0.8110(4) 0.051(2) Uani 1 1 d . . .
C22 C 0.1418(7) 0.5147(3) 0.8176(5) 0.062(3) Uani 1 1 d . . .
H22 H 0.1862 0.4948 0.8319 0.074 Uiso 1 1 calc R . .
C23 C 0.1750(8) 0.5508(3) 0.8032(5) 0.074(3) Uani 1 1 d . . .
H23 H 0.2421 0.5551 0.8066 0.089 Uiso 1 1 calc R . .
C24 C 0.1111(10) 0.5803(3) 0.7841(5) 0.078(3) Uani 1 1 d . . .
C25 C 0.0122(9) 0.5733(3) 0.7792(5) 0.078(3) Uani 1 1 d . . .
H25 H -0.0327 0.5934 0.7671 0.093 Uiso 1 1 calc R . .
C26 C -0.0193(7) 0.5375(3) 0.7918(4) 0.061(3) Uani 1 1 d . . .
H26 H -0.0864 0.5329 0.7872 0.073 Uiso 1 1 calc R . .
C27 C 0.1462(9) 0.6194(3) 0.7682(7) 0.115(5) Uani 1 1 d . . .
H27A H 0.1949 0.6280 0.8068 0.173 Uiso 1 1 calc R . .
H27B H 0.0921 0.6373 0.7617 0.173 Uiso 1 1 calc R . .
H27C H 0.1743 0.6183 0.7259 0.173 Uiso 1 1 calc R . .
C31 C 0.0594(6) 0.4117(2) 0.9554(4) 0.049(2) Uani 1 1 d . . .
C32 C -0.0071(6) 0.3850(2) 0.9255(4) 0.045(2) Uani 1 1 d . A .
H32 H 0.0088 0.3686 0.8905 0.054 Uiso 1 1 calc R . .
C33 C -0.0971(6) 0.3814(2) 0.9455(4) 0.048(2) Uani 1 1 d . . .
C34 C -0.1182(6) 0.4054(2) 0.9991(5) 0.053(2) Uani 1 1 d . A .
C35 C -0.0500(6) 0.4316(2) 1.0276(4) 0.053(2) Uani 1 1 d . . .
H35 H -0.0649 0.4475 1.0636 0.064 Uiso 1 1 calc R A .
C36 C 0.0396(6) 0.4365(2) 1.0073(4) 0.048(2) Uani 1 1 d . A .
C37 C -0.2115(6) 0.4025(3) 1.0244(5) 0.077(3) Uani 1 1 d . . .
H37A H -0.2168 0.4233 1.0567 0.115 Uiso 1 1 calc R A .
H37B H -0.2147 0.3780 1.0479 0.115 Uiso 1 1 calc R . .
H37C H -0.2644 0.4041 0.9850 0.115 Uiso 1 1 calc R . .
C38 C 0.1079(7) 0.4673(2) 1.0385(5) 0.067(3) Uani 1 1 d . . .
H38A H 0.0748 0.4846 1.0659 0.100 Uiso 1 1 calc R A .
H38B H 0.1305 0.4816 1.0015 0.100 Uiso 1 1 calc R . .
H38C H 0.1629 0.4557 1.0684 0.100 Uiso 1 1 calc R . .
C51 C 0.2989(6) 0.3190(2) 0.7273(4) 0.052(2) Uani 1 1 d . . .
C52 C 0.2299(6) 0.3022(2) 0.7606(5) 0.055(2) Uani 1 1 d . A .
H52 H 0.1725 0.3159 0.7629 0.066 Uiso 1 1 calc R . .
C53 C 0.2415(6) 0.2662(2) 0.7905(4) 0.052(2) Uani 1 1 d . . .
C54 C 0.3273(8) 0.2466(3) 0.7851(6) 0.079(3) Uani 1 1 d . A .
C55 C 0.3920(7) 0.2632(3) 0.7484(6) 0.079(3) Uani 1 1 d . . .
H55 H 0.4475 0.2491 0.7426 0.094 Uiso 1 1 calc R A .
C56 C 0.3799(6) 0.2989(3) 0.7200(5) 0.054(2) Uani 1 1 d . A .
C57 C 0.3499(10) 0.2089(4) 0.8215(8) 0.129(5) Uani 1 1 d U . .
H57A H 0.3018 0.1900 0.8022 0.193 Uiso 1 1 calc R A .
H57B H 0.3489 0.2120 0.8710 0.193 Uiso 1 1 calc R . .
H57C H 0.4138 0.2003 0.8150 0.193 Uiso 1 1 calc R . .
C58 C 0.4549(7) 0.3149(3) 0.6812(5) 0.079(3) Uani 1 1 d . . .
H58A H 0.5157 0.3014 0.6953 0.118 Uiso 1 1 calc R A .
H58B H 0.4642 0.3421 0.6919 0.118 Uiso 1 1 calc R . .
H58C H 0.4333 0.3117 0.6314 0.118 Uiso 1 1 calc R . .
C61 C 0.2267(7) 0.4508(3) 0.6116(5) 0.068(3) Uani 1 1 d . . .
C62 C 0.2940(9) 0.4469(3) 0.5679(7) 0.099(4) Uani 1 1 d . . .
H62 H 0.2935 0.4253 0.5386 0.119 Uiso 1 1 calc R . .
C63 C 0.3634(9) 0.4762(4) 0.5683(7) 0.101(4) Uani 1 1 d U . .
H63 H 0.4079 0.4746 0.5371 0.121 Uiso 1 1 calc R . .
C64 C 0.3678(9) 0.5055(4) 0.6110(8) 0.110(5) Uani 1 1 d . . .
C65 C 0.3021(10) 0.5086(4) 0.6558(7) 0.108(4) Uani 1 1 d . . .
H65 H 0.3053 0.5295 0.6869 0.129 Uiso 1 1 calc R . .
C66 C 0.2323(8) 0.4813(3) 0.6547(6) 0.082(3) Uani 1 1 d . . .
H66 H 0.1868 0.4837 0.6849 0.098 Uiso 1 1 calc R . .
C67 C 0.4446(10) 0.5377(4) 0.6088(9) 0.165(7) Uani 1 1 d . . .
H67A H 0.4981 0.5276 0.5885 0.247 Uiso 1 1 calc R . .
H67B H 0.4685 0.5467 0.6559 0.247 Uiso 1 1 calc R . .
H67C H 0.4149 0.5590 0.5806 0.247 Uiso 1 1 calc R . .
C71 C -0.3284(7) 0.1630(2) 0.8249(5) 0.055(2) Uani 1 1 d . . .
C72 C -0.2513(7) 0.1412(3) 0.8107(5) 0.065(3) Uani 1 1 d . . .
C73 C -0.2511(8) 0.1019(3) 0.8264(6) 0.083(3) Uani 1 1 d . . .
H73 H -0.2008 0.0865 0.8150 0.100 Uiso 1 1 calc R . .
C74 C -0.3206(9) 0.0851(3) 0.8574(6) 0.092(4) Uani 1 1 d . . .
H74 H -0.3158 0.0588 0.8691 0.110 Uiso 1 1 calc R . .
C75 C -0.3978(8) 0.1062(3) 0.8720(5) 0.074(3) Uani 1 1 d . . .
C76 C -0.4013(7) 0.1446(3) 0.8545(5) 0.070(3) Uani 1 1 d . . .
H76 H -0.4549 0.1592 0.8628 0.083 Uiso 1 1 calc R . .
C77 C -0.4756(8) 0.0878(3) 0.9049(5) 0.105(4) Uani 1 1 d . . .
H77A H -0.5208 0.1073 0.9150 0.157 Uiso 1 1 calc R . .
H77B H -0.4466 0.0751 0.9479 0.157 Uiso 1 1 calc R . .
H77C H -0.5100 0.0689 0.8730 0.157 Uiso 1 1 calc R . .
C41' C 0.3914(9) 0.4087(3) 0.8952(6) 0.057(7) Uani 0.50 1 d PRDU A 1
C42' C 0.4580(9) 0.4019(4) 0.9546(6) 0.069(7) Uani 0.50 1 d PRDU A 1
H42' H 0.4566 0.3787 0.9792 0.083 Uiso 0.50 1 calc PR B 1
C43' C 0.5263(12) 0.4293(4) 0.9777(10) 0.080(7) Uani 0.50 1 d PDU A 1
H43' H 0.5700 0.4253 1.0195 0.096 Uiso 0.50 1 calc PR A 1
C44' C 0.5319(15) 0.4630(6) 0.9402(10) 0.059(6) Uani 0.50 1 d PDU A 1
C45' C 0.4636(14) 0.4705(6) 0.8815(10) 0.064(6) Uani 0.50 1 d PDU A 1
H45' H 0.4641 0.4940 0.8572 0.077 Uiso 0.50 1 calc PR A 1
C46' C 0.3945(15) 0.4427(5) 0.8594(11) 0.052(6) Uani 0.50 1 d PDU A 1
H46' H 0.3484 0.4472 0.8189 0.062 Uiso 0.50 1 calc PR A 1
C47' C 0.6116(16) 0.4921(6) 0.9648(13) 0.109(6) Uani 0.50 1 d PDU A 1
H47A H 0.6036 0.5143 0.9340 0.163 Uiso 0.50 1 calc PR A 1
H47B H 0.6743 0.4804 0.9640 0.163 Uiso 0.50 1 calc PR A 1
H47C H 0.6077 0.5002 1.0120 0.163 Uiso 0.50 1 calc PR A 1
C41" C 0.3899(14) 0.4174(6) 0.8744(10) 0.054(6) Uani 0.50 1 d PDU A 2
C42" C 0.3755(15) 0.4501(6) 0.8339(11) 0.064(7) Uani 0.50 1 d PDU A 2
H42" H 0.3243 0.4518 0.7958 0.077 Uiso 0.50 1 calc PR A 2
C43" C 0.4393(15) 0.4802(6) 0.8516(12) 0.097(9) Uani 0.50 1 d PDU A 2
H43" H 0.4303 0.5030 0.8251 0.117 Uiso 0.50 1 calc PR A 2
C44" C 0.5159(15) 0.4781(6) 0.9065(12) 0.083(8) Uani 0.50 1 d PDU A 2
C45" C 0.5276(19) 0.4457(6) 0.9483(14) 0.083(8) Uani 0.50 1 d PDU A 2
H45" H 0.5771 0.4443 0.9876 0.100 Uiso 0.50 1 calc PR A 2
C46" C 0.4643(15) 0.4153(6) 0.9307(11) 0.087(8) Uani 0.50 1 d PDU A 2
H46" H 0.4722 0.3927 0.9577 0.105 Uiso 0.50 1 calc PR A 2
C47" C 0.5854(17) 0.5116(6) 0.9270(13) 0.109(6) Uani 0.50 1 d PDU A 2
H47D H 0.6342 0.5042 0.9664 0.163 Uiso 0.50 1 calc PR A 2
H47E H 0.5494 0.5336 0.9397 0.163 Uiso 0.50 1 calc PR A 2
H47F H 0.6168 0.5184 0.8878 0.163 Uiso 0.50 1 calc PR A 2
N1 N 0.6379(7) 0.1971(2) 0.5667(4) 0.076(2) Uani 1 1 d . . .
C11' C 0.6742(8) 0.1927(3) 0.4995(5) 0.076(3) Uani 1 1 d . . .
H11A H 0.6345 0.2088 0.4642 0.091 Uiso 1 1 calc R . .
H11B H 0.6651 0.1658 0.4842 0.091 Uiso 1 1 calc R . .
C12' C 0.7808(8) 0.2035(3) 0.5024(6) 0.099(4) Uani 1 1 d . . .
H12A H 0.7985 0.1997 0.4567 0.149 Uiso 1 1 calc R . .
H12B H 0.8211 0.1872 0.5363 0.149 Uiso 1 1 calc R . .
H12C H 0.7904 0.2302 0.5161 0.149 Uiso 1 1 calc R . .
C13' C 0.6489(7) 0.2381(3) 0.5923(5) 0.068(3) Uani 1 1 d . . .
H13A H 0.6227 0.2399 0.6359 0.081 Uiso 1 1 calc R . .
H13B H 0.7183 0.2441 0.6033 0.081 Uiso 1 1 calc R . .
C14' C 0.6013(8) 0.2680(3) 0.5436(6) 0.085(3) Uani 1 1 d . . .
H14A H 0.6131 0.2932 0.5649 0.127 Uiso 1 1 calc R . .
H14B H 0.5319 0.2632 0.5335 0.127 Uiso 1 1 calc R . .
H14C H 0.6275 0.2671 0.5005 0.127 Uiso 1 1 calc R . .
C15' C 0.5337(8) 0.1859(3) 0.5529(6) 0.092(4) Uani 1 1 d . . .
H15A H 0.5286 0.1595 0.5347 0.110 Uiso 1 1 calc R . .
H15B H 0.4994 0.2027 0.5163 0.110 Uiso 1 1 calc R . .
C16' C 0.4838(10) 0.1879(4) 0.6146(7) 0.136(6) Uani 1 1 d . . .
H16A H 0.4166 0.1802 0.6010 0.205 Uiso 1 1 calc R . .
H16B H 0.4866 0.2140 0.6323 0.205 Uiso 1 1 calc R . .
H16C H 0.5158 0.1707 0.6507 0.205 Uiso 1 1 calc R . .
C17' C 0.6950(8) 0.1729(3) 0.6239(5) 0.085(3) Uani 1 1 d . . .
H17D H 0.7632 0.1808 0.6302 0.102 Uiso 1 1 calc R . .
H17E H 0.6714 0.1783 0.6676 0.102 Uiso 1 1 calc R . .
C18' C 0.6900(9) 0.1304(3) 0.6116(6) 0.104(4) Uani 1 1 d . . .
H18D H 0.7288 0.1173 0.6509 0.156 Uiso 1 1 calc R . .
H18E H 0.7149 0.1244 0.5692 0.156 Uiso 1 1 calc R . .
H18F H 0.6231 0.1219 0.6069 0.156 Uiso 1 1 calc R . .
N2 N 0.1551(5) 0.0729(2) 0.2224(4) 0.083(3) Uani 1 1 d D . .
C21' C 0.1190(14) 0.0472(5) 0.1611(8) 0.094(11) Uani 0.50 1 d PDU C 1
H21A H 0.0793 0.0271 0.1776 0.113 Uiso 0.50 1 calc PR C 1
H21B H 0.0756 0.0626 0.1268 0.113 Uiso 0.50 1 calc PR C 1
C22' C 0.1897(16) 0.0279(6) 0.1236(13) 0.100(9) Uani 0.50 1 d PD C 1
H22A H 0.1556 0.0101 0.0895 0.151 Uiso 0.50 1 calc PR C 1
H22B H 0.2369 0.0140 0.1568 0.151 Uiso 0.50 1 calc PR C 1
H22C H 0.2226 0.0471 0.0999 0.151 Uiso 0.50 1 calc PR C 1
C23' C 0.2289(16) 0.0507(6) 0.2712(11) 0.136(14) Uani 0.50 1 d PDU C 1
H23A H 0.2837 0.0448 0.2476 0.163 Uiso 0.50 1 calc PR C 1
H23B H 0.2533 0.0669 0.3118 0.163 Uiso 0.50 1 calc PR C 1
C24' C 0.191(2) 0.0143(8) 0.2959(16) 0.178(14) Uani 0.50 1 d PDU C 1
H24A H 0.2417 0.0014 0.3278 0.267 Uiso 0.50 1 calc PR C 1
H24B H 0.1686 -0.0023 0.2563 0.267 Uiso 0.50 1 calc PR C 1
H24C H 0.1369 0.0200 0.3199 0.267 Uiso 0.50 1 calc PR C 1
C25' C 0.0629(13) 0.0831(9) 0.2470(16) 0.104(17) Uani 0.50 1 d PDU C 1
H25A H 0.0163 0.0941 0.2086 0.125 Uiso 0.50 1 calc PR C 1
H25B H 0.0341 0.0602 0.2645 0.125 Uiso 0.50 1 calc PR C 1
C26' C 0.088(2) 0.1120(8) 0.3039(18) 0.099(12) Uani 0.50 1 d PDU C 1
H26A H 0.0363 0.1134 0.3312 0.149 Uiso 0.50 1 calc PR C 1
H26B H 0.0971 0.1370 0.2838 0.149 Uiso 0.50 1 calc PR C 1
H26C H 0.1479 0.1043 0.3339 0.149 Uiso 0.50 1 calc PR C 1
C27' C 0.2031(15) 0.1070(6) 0.1963(12) 0.077(12) Uani 0.50 1 d PD C 1
H27D H 0.2164 0.1255 0.2350 0.093 Uiso 0.50 1 calc PR C 1
H27E H 0.2661 0.0984 0.1864 0.093 Uiso 0.50 1 calc PR C 1
C28' C 0.1550(15) 0.1284(5) 0.1345(12) 0.082(8) Uani 0.50 1 d PD C 1
H28A H 0.1965 0.1493 0.1246 0.123 Uiso 0.50 1 calc PR C 1
H28B H 0.0939 0.1387 0.1436 0.123 Uiso 0.50 1 calc PR C 1
H28C H 0.1428 0.1112 0.0947 0.123 Uiso 0.50 1 calc PR C 1
C21" C 0.1285(14) 0.0337(4) 0.1965(15) 0.083(8) Uani 0.50 1 d PD C 2
H21C H 0.0711 0.0352 0.1597 0.099 Uiso 0.50 1 calc PR C 2
H21D H 0.1111 0.0183 0.2348 0.099 Uiso 0.50 1 calc PR C 2
C22" C 0.2077(18) 0.0141(7) 0.1684(15) 0.118(12) Uani 0.50 1 d PDU C 2
H22D H 0.1880 -0.0120 0.1549 0.177 Uiso 0.50 1 calc PR C 2
H22E H 0.2655 0.0134 0.2039 0.177 Uiso 0.50 1 calc PR C 2
H22F H 0.2214 0.0280 0.1278 0.177 Uiso 0.50 1 calc PR C 2
C23" C 0.2414(9) 0.0714(6) 0.2813(7) 0.082(8) Uani 0.50 1 d PD C 2
H23C H 0.2973 0.0628 0.2610 0.099 Uiso 0.50 1 calc PR C 2
H23D H 0.2551 0.0979 0.2973 0.099 Uiso 0.50 1 calc PR C 2
C24" C 0.2392(16) 0.0475(7) 0.3445(10) 0.091(7) Uani 0.50 1 d PD C 2
H24D H 0.2988 0.0513 0.3775 0.137 Uiso 0.50 1 calc PR C 2
H24E H 0.2331 0.0206 0.3313 0.137 Uiso 0.50 1 calc PR C 2
H24F H 0.1843 0.0550 0.3659 0.137 Uiso 0.50 1 calc PR C 2
C25" C 0.0737(11) 0.0891(6) 0.2549(11) 0.042(8) Uani 0.50 1 d PDU C 2
H25C H 0.0523 0.0684 0.2831 0.051 Uiso 0.50 1 calc PR C 2
H25D H 0.0198 0.0941 0.2166 0.051 Uiso 0.50 1 calc PR C 2
C26" C 0.0854(18) 0.1252(7) 0.3006(15) 0.072(8) Uani 0.50 1 d PDU C 2
H26D H 0.0282 0.1285 0.3221 0.108 Uiso 0.50 1 calc PR C 2
H26E H 0.0932 0.1475 0.2720 0.108 Uiso 0.50 1 calc PR C 2
H26F H 0.1421 0.1225 0.3367 0.108 Uiso 0.50 1 calc PR C 2
C27" C 0.1989(15) 0.0989(7) 0.1752(10) 0.089(13) Uani 0.50 1 d PD C 2
H27F H 0.2230 0.1225 0.1998 0.106 Uiso 0.50 1 calc PR C 2
H27G H 0.2531 0.0861 0.1586 0.106 Uiso 0.50 1 calc PR C 2
C28" C 0.1257(15) 0.1074(8) 0.1196(10) 0.130(12) Uani 0.50 1 d PDU C 2
H28D H 0.1502 0.1251 0.0880 0.195 Uiso 0.50 1 calc PR C 2
H28E H 0.0716 0.1191 0.1370 0.195 Uiso 0.50 1 calc PR C 2
H28F H 0.1042 0.0838 0.0948 0.195 Uiso 0.50 1 calc PR C 2
S1' S 0.9379(4) 0.11572(14) 0.9465(3) 0.1379(17) Uani 0.85 1 d PD D 1
O1' O 0.9721(9) 0.0924(3) 1.0136(7) 0.214(6) Uani 0.85 1 d PD D 1
C1' C 1.0247(12) 0.1485(4) 0.9357(9) 0.185(8) Uani 0.85 1 d PD D 1
H1'1 H 1.0793 0.1354 0.9213 0.277 Uiso 0.85 1 calc PR D 1
H1'2 H 1.0464 0.1618 0.9795 0.277 Uiso 0.85 1 calc PR D 1
H1'3 H 0.9980 0.1670 0.9001 0.277 Uiso 0.85 1 calc PR D 1
C2' C 0.8505(11) 0.1483(4) 0.9721(6) 0.170(7) Uani 0.85 1 d PD D 1
H2'1 H 0.7933 0.1341 0.9793 0.255 Uiso 0.85 1 calc PR D 1
H2'2 H 0.8324 0.1674 0.9357 0.255 Uiso 0.85 1 calc PR D 1
H2'3 H 0.8786 0.1612 1.0152 0.255 Uiso 0.85 1 calc PR D 1
S1" S 0.9650(12) 0.1387(5) 1.0036(11) 0.1379(17) Uani 0.15 1 d PD E 2
O1" O 0.9721(9) 0.0924(3) 1.0136(7) 0.214(6) Uani 0.15 1 d PD E 2
C1" C 1.0247(12) 0.1485(4) 0.9357(9) 0.185(8) Uani 0.15 1 d PD E 2
H1"1 H 1.0937 0.1441 0.9504 0.277 Uiso 0.15 1 calc PR E 2
H1"2 H 1.0138 0.1752 0.9216 0.277 Uiso 0.15 1 calc PR E 2
H1"3 H 1.0006 0.1318 0.8966 0.277 Uiso 0.15 1 calc PR E 2
C2" C 0.8505(11) 0.1483(4) 0.9721(6) 0.170(7) Uani 0.15 1 d PD E 2
H2"1 H 0.8113 0.1440 1.0081 0.255 Uiso 0.15 1 calc PR E 2
H2"2 H 0.8282 0.1317 0.9325 0.255 Uiso 0.15 1 calc PR E 2
H2"3 H 0.8446 0.1750 0.9572 0.255 Uiso 0.15 1 calc PR E 2
S2' S 0.0761(8) 0.1102(3) 0.6768(5) 0.231(5) Uani 0.60 1 d PD F 1
O2' O 0.0754(14) 0.0692(6) 0.6969(10) 0.287(8) Uani 0.60 1 d PDU F 1
C3' C -0.0357(11) 0.1229(4) 0.6429(8) 0.175(7) Uani 0.60 1 d PDU F 1
H3'1 H -0.0530 0.1118 0.5966 0.262 Uiso 0.60 1 calc PR F 1
H3'2 H -0.0398 0.1507 0.6397 0.262 Uiso 0.60 1 calc PR F 1
H3'3 H -0.0801 0.1136 0.6725 0.262 Uiso 0.60 1 calc PR F 1
C4' C 0.0807(11) 0.1349(4) 0.7556(7) 0.149(6) Uani 0.60 1 d PDU F 1
H4'1 H 0.1430 0.1304 0.7851 0.223 Uiso 0.60 1 calc PR F 1
H4'2 H 0.0292 0.1257 0.7792 0.223 Uiso 0.60 1 calc PR F 1
H4'3 H 0.0723 0.1622 0.7464 0.223 Uiso 0.60 1 calc PR F 1
S2" S 0.0064(11) 0.0953(4) 0.7178(8) 0.231(5) Uani 0.40 1 d PD G 2
O2" O 0.0754(14) 0.0692(6) 0.6969(10) 0.287(8) Uani 0.40 1 d PD G 2
C3" C -0.0357(11) 0.1229(4) 0.6429(8) 0.175(7) Uani 0.40 1 d PD G 2
H3"1 H -0.0806 0.1077 0.6102 0.262 Uiso 0.40 1 calc PR G 2
H3"2 H 0.0188 0.1306 0.6212 0.262 Uiso 0.40 1 calc PR G 2
H3"3 H -0.0686 0.1456 0.6561 0.262 Uiso 0.40 1 calc PR G 2
C4" C 0.0807(11) 0.1349(4) 0.7556(7) 0.149(6) Uani 0.40 1 d PD G 2
H4"1 H 0.1152 0.1275 0.8013 0.223 Uiso 0.40 1 calc PR G 2
H4"2 H 0.0398 0.1570 0.7603 0.223 Uiso 0.40 1 calc PR G 2
H4"3 H 0.1270 0.1415 0.7256 0.223 Uiso 0.40 1 calc PR G 2
N3 N 0.6274(7) 0.2516(3) 1.0199(5) 0.108(3) Uani 1 1 d D . .
C31' C 0.7210(13) 0.2632(8) 0.9953(13) 0.168(12) Uani 0.50 1 d PDU H 1
H31A H 0.7321 0.2908 1.0034 0.202 Uiso 0.50 1 calc PR H 1
H31B H 0.7144 0.2585 0.9450 0.202 Uiso 0.50 1 calc PR H 1
C32' C 0.8089(14) 0.2406(9) 1.0337(19) 0.197(16) Uani 0.50 1 d PDU H 1
H32A H 0.8677 0.2500 1.0192 0.295 Uiso 0.50 1 calc PR H 1
H32B H 0.8008 0.2134 1.0224 0.295 Uiso 0.50 1 calc PR H 1
H32C H 0.8136 0.2440 1.0837 0.295 Uiso 0.50 1 calc PR H 1
C33' C 0.6291(16) 0.2576(6) 1.0958(9) 0.116(8) Uani 0.50 1 d PDU H 1
H33A H 0.6560 0.2343 1.1204 0.140 Uiso 0.50 1 calc PR H 1
H33B H 0.5618 0.2599 1.1034 0.140 Uiso 0.50 1 calc PR H 1
C34' C 0.685(2) 0.2915(7) 1.1296(12) 0.161(12) Uani 0.50 1 d PDU H 1
H34A H 0.6824 0.2915 1.1792 0.241 Uiso 0.50 1 calc PR H 1
H34B H 0.6558 0.3151 1.1087 0.241 Uiso 0.50 1 calc PR H 1
H34C H 0.7515 0.2899 1.1226 0.241 Uiso 0.50 1 calc PR H 1
C35' C 0.549(2) 0.2757(8) 0.973(2) 0.297(18) Uani 0.50 1 d PDU H 1
H35A H 0.5235 0.2607 0.9305 0.357 Uiso 0.50 1 calc PR H 1
H35B H 0.4944 0.2803 0.9976 0.357 Uiso 0.50 1 calc PR H 1
C36' C 0.586(2) 0.3138(8) 0.9510(17) 0.29(2) Uani 0.50 1 d PDU H 1
H36A H 0.5317 0.3291 0.9277 0.430 Uiso 0.50 1 calc PR H 1
H36B H 0.6314 0.3095 0.9194 0.430 Uiso 0.50 1 calc PR H 1
H36C H 0.6179 0.3274 0.9921 0.430 Uiso 0.50 1 calc PR H 1
C37' C 0.610(2) 0.2095(5) 0.9959(12) 0.153(10) Uani 0.50 1 d PDU H 1
H37D H 0.5440 0.2073 0.9695 0.183 Uiso 0.50 1 calc PR H 1
H37E H 0.6551 0.2031 0.9641 0.183 Uiso 0.50 1 calc PR H 1
C38' C 0.622(2) 0.1806(4) 1.0537(15) 0.182(16) Uani 0.50 1 d PDU H 1
H38D H 0.6109 0.1549 1.0341 0.273 Uiso 0.50 1 calc PR H 1
H38E H 0.5760 0.1858 1.0845 0.273 Uiso 0.50 1 calc PR H 1
H38F H 0.6876 0.1821 1.0799 0.273 Uiso 0.50 1 calc PR H 1
C31" C 0.7164(15) 0.2377(7) 0.9928(14) 0.202(15) Uani 0.50 1 d PDU H 2
H31C H 0.7398 0.2585 0.9658 0.242 Uiso 0.50 1 calc PR H 2
H31D H 0.6980 0.2160 0.9610 0.242 Uiso 0.50 1 calc PR H 2
C32" C 0.7999(15) 0.2249(9) 1.0508(17) 0.26(2) Uani 0.50 1 d PDU H 2
H32D H 0.8553 0.2173 1.0299 0.397 Uiso 0.50 1 calc PR H 2
H32E H 0.7787 0.2033 1.0760 0.397 Uiso 0.50 1 calc PR H 2
H32F H 0.8182 0.2461 1.0829 0.397 Uiso 0.50 1 calc PR H 2
C33" C 0.6584(15) 0.2898(6) 1.0592(13) 0.204(14) Uani 0.50 1 d PDU H 2
H33C H 0.7210 0.2858 1.0897 0.244 Uiso 0.50 1 calc PR H 2
H33D H 0.6679 0.3095 1.0248 0.244 Uiso 0.50 1 calc PR H 2
C34" C 0.589(2) 0.3046(8) 1.1016(16) 0.26(2) Uani 0.50 1 d PDU H 2
H34D H 0.6179 0.3260 1.1298 0.392 Uiso 0.50 1 calc PR H 2
H34E H 0.5727 0.2843 1.1319 0.392 Uiso 0.50 1 calc PR H 2
H34F H 0.5306 0.3132 1.0712 0.392 Uiso 0.50 1 calc PR H 2
C35" C 0.5356(17) 0.2607(8) 0.9664(17) 0.265(18) Uani 0.50 1 d PDU H 2
H35C H 0.5107 0.2369 0.9428 0.318 Uiso 0.50 1 calc PR H 2
H35D H 0.4855 0.2710 0.9909 0.318 Uiso 0.50 1 calc PR H 2
C36" C 0.556(2) 0.2897(9) 0.9124(12) 0.172(13) Uani 0.50 1 d PDU H 2
H36D H 0.4997 0.2921 0.8760 0.258 Uiso 0.50 1 calc PR H 2
H36E H 0.6112 0.2811 0.8921 0.258 Uiso 0.50 1 calc PR H 2
H36F H 0.5708 0.3145 0.9346 0.258 Uiso 0.50 1 calc PR H 2
C37" C 0.5976(18) 0.2202(5) 1.0668(11) 0.158(10) Uani 0.50 1 d PDU H 2
H37F H 0.5402 0.2288 1.0854 0.190 Uiso 0.50 1 calc PR H 2
H37G H 0.6502 0.2162 1.1065 0.190 Uiso 0.50 1 calc PR H 2
C38" C 0.5744(17) 0.1816(4) 1.0281(12) 0.084(7) Uani 0.50 1 d PDU H 2
H38G H 0.5602 0.1622 1.0609 0.126 Uiso 0.50 1 calc PR H 2
H38H H 0.6298 0.1736 1.0077 0.126 Uiso 0.50 1 calc PR H 2
H38I H 0.5185 0.1849 0.9914 0.126 Uiso 0.50 1 calc PR H 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'
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
S4 Fe1 S8 119.80(10) . . ?
S4 Fe1 S1 103.95(9) . . ?
S8 Fe1 S1 118.68(11) . . ?
S4 Fe1 S2 104.94(9) . . ?
S8 Fe1 S2 105.26(10) . . ?
S1 Fe1 S2 102.03(9) . . ?
S1 Fe2 S7 110.99(10) . . ?
S1 Fe2 S3 105.57(9) . . ?
S7 Fe2 S3 114.10(10) . . ?
S1 Fe2 S4 103.61(9) . . ?
S7 Fe2 S4 116.59(9) . . ?
S3 Fe2 S4 104.90(9) . . ?
S2 Fe3 S9 120.02(10) . . ?
S2 Fe3 S4 104.12(9) . . ?
S9 Fe3 S4 115.79(10) . . ?
S2 Fe3 S3 105.25(9) . . ?
S9 Fe3 S3 105.44(10) . . ?
S4 Fe3 S3 104.83(9) . . ?
S3 Fe4 S5 112.71(9) . . ?
S3 Fe4 S6 104.31(10) . . ?
S5 Fe4 S6 84.21(9) . . ?
S3 Fe4 S2 99.70(9) . . ?
S5 Fe4 S2 147.48(10) . . ?
S6 Fe4 S2 85.31(8) . . ?
S3 Fe4 S1 98.72(9) . . ?
S5 Fe4 S1 84.18(9) . . ?
S6 Fe4 S1 156.78(10) . . ?
S2 Fe4 S1 93.85(8) . . ?
Fe2 S1 Fe1 74.39(8) . . ?
Fe2 S1 Fe4 76.08(8) . . ?
Fe1 S1 Fe4 80.16(8) . . ?
Fe3 S2 Fe1 73.55(8) . . ?
Fe3 S2 Fe4 75.81(8) . . ?
Fe1 S2 Fe4 80.48(8) . . ?
Fe2 S3 Fe4 77.60(8) . . ?
Fe2 S3 Fe3 72.72(8) . . ?
Fe4 S3 Fe3 77.22(8) . . ?
Fe1 S4 Fe3 73.44(8) . . ?
Fe1 S4 Fe2 73.80(8) . . ?
Fe3 S4 Fe2 72.51(7) . . ?
C71 S5 Fe4 105.3(3) . . ?
C72 S6 Fe4 106.2(3) . . ?
C33 S7 Fe2 115.7(3) . . ?
C13 S8 Fe1 112.0(3) . . ?
C53 S9 Fe3 110.8(3) . . ?
C1 S11 C11 104.3(4) . . ?
C21 S12 C2 100.6(4) . . ?
C3 S13 C31 105.2(4) . . ?
C41' S14 C4 107.9(6) . . ?
C4 S14 C41" 96.8(7) . . ?
C51 S15 C5 105.3(4) . . ?
C6 S16 C61 97.7(4) . . ?
C6 C1 C2 119.9(8) . . ?
C6 C1 S11 122.4(7) . . ?
C2 C1 S11 117.3(6) . . ?
C1 C2 C3 119.5(7) . . ?
C1 C2 S12 118.7(7) . . ?
C3 C2 S12 121.5(7) . . ?
C4 C3 C2 119.4(8) . . ?
C4 C3 S13 118.5(7) . . ?
C2 C3 S13 122.0(6) . . ?
C3 C4 C5 121.4(8) . . ?
C3 C4 S14 119.0(7) . . ?
C5 C4 S14 119.4(6) . . ?
C6 C5 C4 118.9(8) . . ?
C6 C5 S15 117.2(7) . . ?
C4 C5 S15 123.6(7) . . ?
C1 C6 C5 120.4(8) . . ?
C1 C6 S16 119.8(7) . . ?
C5 C6 S16 119.5(6) . . ?
C12 C11 C16 121.7(9) . . ?
C12 C11 S11 121.5(7) . . ?
C16 C11 S11 116.6(7) . . ?
C13 C12 C11 121.8(8) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 118.2(9) . . ?
C12 C13 S8 123.6(7) . . ?
C14 C13 S8 118.2(8) . . ?
C15 C14 C13 118.8(10) . . ?
C15 C14 C18 120.9(10) . . ?
C13 C14 C18 120.3(10) . . ?
C14 C15 C16 124.3(10) . . ?
C14 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C11 C16 C15 115.1(9) . . ?
C11 C16 C17 123.7(10) . . ?
C15 C16 C17 121.3(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 119.5(9) . . ?
C26 C21 S12 119.6(7) . . ?
C22 C21 S12 120.6(7) . . ?
C21 C22 C23 119.9(9) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.5(10) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.9(9) . . ?
C23 C24 C27 120.9(12) . . ?
C25 C24 C27 120.2(11) . . ?
C26 C25 C24 119.8(10) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 121.3(10) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
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 121.5(8) . . ?
C32 C31 S13 120.9(7) . . ?
C36 C31 S13 117.6(7) . . ?
C31 C32 C33 121.6(8) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 118.2(8) . . ?
C32 C33 S7 123.3(6) . . ?
C34 C33 S7 118.4(6) . . ?
C35 C34 C33 118.4(8) . . ?
C35 C34 C37 120.6(8) . . ?
C33 C34 C37 121.0(8) . . ?
C34 C35 C36 124.7(8) . . ?
C34 C35 H35 117.7 . . ?
C36 C35 H35 117.7 . . ?
C35 C36 C31 115.6(8) . . ?
C35 C36 C38 121.4(8) . . ?
C31 C36 C38 123.1(8) . . ?
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 . . ?
C56 C51 C52 119.6(8) . . ?
C56 C51 S15 117.2(7) . . ?
C52 C51 S15 123.1(6) . . ?
C53 C52 C51 122.8(8) . . ?
C53 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C52 C53 C54 116.8(8) . . ?
C52 C53 S9 124.5(6) . . ?
C54 C53 S9 118.6(7) . . ?
C55 C54 C53 119.0(9) . . ?
C55 C54 C57 120.6(10) . . ?
C53 C54 C57 120.4(10) . . ?
C56 C55 C54 123.3(9) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C55 C56 C51 118.4(8) . . ?
C55 C56 C58 119.6(8) . . ?
C51 C56 C58 122.0(9) . . ?
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 119.1(11) . . ?
C66 C61 S16 122.9(8) . . ?
C62 C61 S16 117.9(10) . . ?
C61 C62 C63 118.0(12) . . ?
C61 C62 H62 121.0 . . ?
C63 C62 H62 121.0 . . ?
C64 C63 C62 121.7(12) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C63 C64 C65 119.9(13) . . ?
C63 C64 C67 120.0(14) . . ?
C65 C64 C67 120.0(15) . . ?
C66 C65 C64 119.4(13) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C61 C66 C65 121.7(11) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
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 . . ?
C72 C71 C76 118.3(8) . . ?
C72 C71 S5 121.1(7) . . ?
C76 C71 S5 120.6(7) . . ?
C71 C72 C73 117.8(9) . . ?
C71 C72 S6 120.8(7) . . ?
C73 C72 S6 121.3(8) . . ?
C74 C73 C72 122.6(10) . . ?
C74 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
C73 C74 C75 120.7(9) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C74 C75 C76 117.6(9) . . ?
C74 C75 C77 121.0(10) . . ?
C76 C75 C77 121.4(10) . . ?
C75 C76 C71 122.9(9) . . ?
C75 C76 H76 118.5 . . ?
C71 C76 H76 118.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C42' C41' C46' 119.9(10) . . ?
C42' C41' S14 119.1(5) . . ?
C46' C41' S14 119.9(12) . . ?
C43' C42' C41' 119.3(10) . . ?
C43' C42' H42' 120.3 . . ?
C41' C42' H42' 120.3 . . ?
C42' C43' C44' 121.0(17) . . ?
C42' C43' H43' 119.5 . . ?
C44' C43' H43' 119.5 . . ?
C45' C44' C43' 119.9(18) . . ?
C45' C44' C47' 120.1(16) . . ?
C43' C44' C47' 120.0(16) . . ?
C46' C45' C44' 118.2(19) . . ?
C46' C45' H45' 120.9 . . ?
C44' C45' H45' 120.9 . . ?
C41' C46' C45' 121.6(17) . . ?
C41' C46' H46' 119.2 . . ?
C45' C46' H46' 119.2 . . ?
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 . . ?
C42" C41" C46" 121.0(17) . . ?
C42" C41" S14 125.8(14) . . ?
C46" C41" S14 113.1(15) . . ?
C41" C42" C43" 117.3(18) . . ?
C41" C42" H42" 121.4 . . ?
C43" C42" H42" 121.4 . . ?
C42" C43" C44" 122.5(19) . . ?
C42" C43" H43" 118.8 . . ?
C44" C43" H43" 118.8 . . ?
C45" C44" C43" 119.7(19) . . ?
C45" C44" C47" 117.6(17) . . ?
C43" C44" C47" 122.5(18) . . ?
C44" C45" C46" 118(2) . . ?
C44" C45" H45" 121.0 . . ?
C46" C45" H45" 121.0 . . ?
C41" C46" C45" 121(2) . . ?
C41" C46" H46" 119.3 . . ?
C45" C46" H46" 119.3 . . ?
C44" C47" H47D 109.5 . . ?
C44" C47" H47E 109.5 . . ?
H47D C47" H47E 109.5 . . ?
C44" C47" H47F 109.5 . . ?
H47D C47" H47F 109.5 . . ?
H47E C47" H47F 109.5 . . ?
C11' N1 C15' 106.5(8) . . ?
C11' N1 C13' 110.8(7) . . ?
C15' N1 C13' 110.4(8) . . ?
C11' N1 C17' 111.9(8) . . ?
C15' N1 C17' 111.5(8) . . ?
C13' N1 C17' 105.8(7) . . ?
N1 C11' C12' 114.7(9) . . ?
N1 C11' H11A 108.6 . . ?
C12' C11' H11A 108.6 . . ?
N1 C11' H11B 108.6 . . ?
C12' C11' H11B 108.6 . . ?
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 . . ?
C14' C13' N1 116.2(8) . . ?
C14' C13' H13A 108.2 . . ?
N1 C13' H13A 108.2 . . ?
C14' C13' H13B 108.2 . . ?
N1 C13' H13B 108.2 . . ?
H13A C13' H13B 107.4 . . ?
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 . . ?
N1 C15' C16' 114.9(9) . . ?
N1 C15' H15A 108.5 . . ?
C16' C15' H15A 108.5 . . ?
N1 C15' H15B 108.5 . . ?
C16' 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 . . ?
C18' C17' N1 115.4(8) . . ?
C18' C17' H17D 108.4 . . ?
N1 C17' H17D 108.4 . . ?
C18' C17' H17E 108.4 . . ?
N1 C17' H17E 108.4 . . ?
H17D C17' H17E 107.5 . . ?
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 . . ?
C21" N2 C27" 117.1(15) . . ?
C27' N2 C23' 108.9(14) . . ?
C27' N2 C25' 112.6(15) . . ?
C23' N2 C25' 117.4(16) . . ?
C21" N2 C25" 108.7(11) . . ?
C27" N2 C25" 117.0(13) . . ?
C27' N2 C21' 108.3(14) . . ?
C23' N2 C21' 107.3(13) . . ?
C25' N2 C21' 101.7(13) . . ?
C21" N2 C23" 110.2(13) . . ?
C27" N2 C23" 97.4(9) . . ?
C25" N2 C23" 105.0(11) . . ?
C22' C21' N2 119.6(15) . . ?
C22' C21' H21A 107.4 . . ?
N2 C21' H21A 107.4 . . ?
C22' C21' H21B 107.4 . . ?
N2 C21' H21B 107.4 . . ?
H21A C21' H21B 106.9 . . ?
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 . . ?
C24' C23' N2 113.5(17) . . ?
C24' C23' H23A 108.9 . . ?
N2 C23' H23A 108.9 . . ?
C24' C23' H23B 108.9 . . ?
N2 C23' H23B 108.9 . . ?
H23A C23' H23B 107.7 . . ?
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 . . ?
C26' C25' N2 106.8(17) . . ?
C26' C25' H25A 110.4 . . ?
N2 C25' H25A 110.4 . . ?
C26' C25' H25B 110.4 . . ?
N2 C25' H25B 110.4 . . ?
H25A C25' H25B 108.6 . . ?
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 . . ?
C28' C27' N2 120.4(15) . . ?
C28' C27' H27D 107.2 . . ?
N2 C27' H27D 107.2 . . ?
C28' C27' H27E 107.2 . . ?
N2 C27' H27E 107.2 . . ?
H27D C27' H27E 106.8 . . ?
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 . . ?
N2 C21" C22" 112.9(14) . . ?
N2 C21" H21C 109.0 . . ?
C22" C21" H21C 109.0 . . ?
N2 C21" H21D 109.0 . . ?
C22" C21" H21D 109.0 . . ?
H21C C21" H21D 107.8 . . ?
C21" C22" H22D 109.5 . . ?
C21" C22" H22E 109.5 . . ?
H22D C22" H22E 109.5 . . ?
C21" C22" H22F 109.5 . . ?
H22D C22" H22F 109.5 . . ?
H22E C22" H22F 109.5 . . ?
C24" C23" N2 121.2(14) . . ?
C24" C23" H23C 107.0 . . ?
N2 C23" H23C 107.0 . . ?
C24" C23" H23D 107.0 . . ?
N2 C23" H23D 107.0 . . ?
H23C C23" H23D 106.8 . . ?
C23" C24" H24D 109.5 . . ?
C23" C24" H24E 109.5 . . ?
H24D C24" H24E 109.5 . . ?
C23" C24" H24F 109.5 . . ?
H24D C24" H24F 109.5 . . ?
H24E C24" H24F 109.5 . . ?
N2 C25" C26" 122.4(15) . . ?
N2 C25" H25C 106.7 . . ?
C26" C25" H25C 106.7 . . ?
N2 C25" H25D 106.7 . . ?
C26" C25" H25D 106.7 . . ?
H25C C25" H25D 106.6 . . ?
C25" C26" H26D 109.5 . . ?
C25" C26" H26E 109.5 . . ?
H26D C26" H26E 109.5 . . ?
C25" C26" H26F 109.5 . . ?
H26D C26" H26F 109.5 . . ?
H26E C26" H26F 109.5 . . ?
C28" C27" N2 106.3(16) . . ?
C28" C27" H27F 110.5 . . ?
N2 C27" H27F 110.5 . . ?
C28" C27" H27G 110.5 . . ?
N2 C27" H27G 110.5 . . ?
H27F C27" H27G 108.6 . . ?
C27" C28" H28D 109.5 . . ?
C27" C28" H28E 109.5 . . ?
H28D C28" H28E 109.5 . . ?
C27" C28" H28F 109.5 . . ?
H28D C28" H28F 109.5 . . ?
H28E C28" H28F 109.5 . . ?
O1' S1' C1' 109.3(8) . . ?
O1' S1' C2' 103.0(7) . . ?
C1' S1' C2' 98.4(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 . . ?
O2' S2' C3' 108.4(12) . . ?
O2' S2' C4' 104.0(11) . . ?
C3' S2' C4' 96.3(8) . . ?
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 . . ?
C33' N3 C31' 113.9(13) . . ?
C31" N3 C37" 107.8(12) . . ?
C33' N3 C37' 114.0(10) . . ?
C31' N3 C37' 104.9(15) . . ?
C31" N3 C35" 118.2(17) . . ?
C37" N3 C35" 105.6(12) . . ?
C33' N3 C35' 114(2) . . ?
C31' N3 C35' 103.6(13) . . ?
C37' N3 C35' 105.8(15) . . ?
C31" N3 C33" 105.4(13) . . ?
C37" N3 C33" 113.5(13) . . ?
C35" N3 C33" 106.6(15) . . ?
N3 C31' C32' 111.9(15) . . ?
N3 C31' H31A 109.2 . . ?
C32' C31' H31A 109.2 . . ?
N3 C31' H31B 109.2 . . ?
C32' C31' H31B 109.2 . . ?
H31A C31' H31B 107.9 . . ?
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' 117.6(14) . . ?
N3 C33' H33A 107.9 . . ?
C34' C33' H33A 107.9 . . ?
N3 C33' H33B 107.9 . . ?
C34' C33' H33B 107.9 . . ?
H33A C33' H33B 107.2 . . ?
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 113.1(15) . . ?
C36' C35' H35A 109.0 . . ?
N3 C35' H35A 109.0 . . ?
C36' C35' H35B 109.0 . . ?
N3 C35' H35B 109.0 . . ?
H35A C35' H35B 107.8 . . ?
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 114.9(14) . . ?
C38' C37' H37D 108.6 . . ?
N3 C37' H37D 108.6 . . ?
C38' C37' H37E 108.6 . . ?
N3 C37' H37E 108.6 . . ?
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 . . ?
N3 C31" C32" 113.9(14) . . ?
N3 C31" H31C 108.8 . . ?
C32" C31" H31C 108.8 . . ?
N3 C31" H31D 108.8 . . ?
C32" C31" H31D 108.8 . . ?
H31C C31" H31D 107.7 . . ?
C31" C32" H32D 109.5 . . ?
C31" C32" H32E 109.5 . . ?
H32D C32" H32E 109.5 . . ?
C31" C32" H32F 109.5 . . ?
H32D C32" H32F 109.5 . . ?
H32E C32" H32F 109.5 . . ?
C34" C33" N3 114.7(16) . . ?
C34" C33" H33C 108.6 . . ?
N3 C33" H33C 108.6 . . ?
C34" C33" H33D 108.6 . . ?
N3 C33" H33D 108.6 . . ?
H33C C33" H33D 107.6 . . ?
C33" C34" H34D 109.5 . . ?
C33" C34" H34E 109.5 . . ?
H34D C34" H34E 109.5 . . ?
C33" C34" H34F 109.5 . . ?
H34D C34" H34F 109.5 . . ?
H34E C34" H34F 109.5 . . ?
C36" C35" N3 111.6(15) . . ?
C36" C35" H35C 109.3 . . ?
N3 C35" H35C 109.3 . . ?
C36" C35" H35D 109.3 . . ?
N3 C35" H35D 109.3 . . ?
H35C C35" H35D 108.0 . . ?
C35" C36" H36D 109.5 . . ?
C35" C36" H36E 109.5 . . ?
H36D C36" H36E 109.5 . . ?
C35" C36" H36F 109.5 . . ?
H36D C36" H36F 109.5 . . ?
H36E C36" H36F 109.5 . . ?
N3 C37" C38" 112.7(13) . . ?
N3 C37" H37F 109.1 . . ?
C38" C37" H37F 109.1 . . ?
N3 C37" H37G 109.1 . . ?
C38" C37" H37G 109.1 . . ?
H37F C37" H37G 107.8 . . ?
C37" C38" H38G 109.5 . . ?
C37" C38" H38H 109.5 . . ?
H38G C38" H38H 109.5 . . ?
C37" C38" H38I 109.5 . . ?
H38G C38" H38I 109.5 . . ?
H38H C38" H38I 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
Fe1 S4 2.235(2) . ?
Fe1 S8 2.282(3) . ?
Fe1 S1 2.288(3) . ?
Fe1 S2 2.289(2) . ?
Fe2 S1 2.225(3) . ?
Fe2 S7 2.290(3) . ?
Fe2 S3 2.297(3) . ?
Fe2 S4 2.309(2) . ?
Fe3 S2 2.245(3) . ?
Fe3 S9 2.281(3) . ?
Fe3 S4 2.304(2) . ?
Fe3 S3 2.304(2) . ?
Fe4 S3 2.302(3) . ?
Fe4 S5 2.382(3) . ?
Fe4 S6 2.386(3) . ?
Fe4 S2 2.427(2) . ?
Fe4 S1 2.443(3) . ?
S5 C71 1.756(9) . ?
S6 C72 1.736(10) . ?
S7 C33 1.760(9) . ?
S8 C13 1.773(9) . ?
S9 C53 1.755(9) . ?
S11 C1 1.781(9) . ?
S11 C11 1.789(9) . ?
S12 C21 1.768(9) . ?
S12 C2 1.777(8) . ?
S13 C3 1.770(9) . ?
S13 C31 1.780(8) . ?
S14 C41' 1.731(10) . ?
S14 C4 1.791(9) . ?
S14 C41" 1.88(2) . ?
S15 C51 1.773(9) . ?
S15 C5 1.776(8) . ?
S16 C6 1.787(9) . ?
S16 C61 1.787(11) . ?
C1 C6 1.394(11) . ?
C1 C2 1.409(11) . ?
C2 C3 1.410(11) . ?
C3 C4 1.389(11) . ?
C4 C5 1.399(12) . ?
C5 C6 1.399(12) . ?
C11 C12 1.390(11) . ?
C11 C16 1.394(12) . ?
C12 C13 1.365(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(13) . ?
C14 C15 1.368(14) . ?
C14 C18 1.533(15) . ?
C15 C16 1.401(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.505(13) . ?
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 C26 1.381(12) . ?
C21 C22 1.380(12) . ?
C22 C23 1.396(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(14) . ?
C24 C27 1.507(13) . ?
C25 C26 1.370(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.386(11) . ?
C31 C36 1.403(11) . ?
C32 C33 1.398(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.417(11) . ?
C34 C35 1.379(11) . ?
C34 C37 1.489(11) . ?
C35 C36 1.401(11) . ?
C35 H35 0.9500 . ?
C36 C38 1.507(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C51 C56 1.372(11) . ?
C51 C52 1.393(11) . ?
C52 C53 1.389(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.413(12) . ?
C54 C55 1.385(13) . ?
C54 C57 1.511(14) . ?
C55 C56 1.370(12) . ?
C55 H55 0.9500 . ?
C56 C58 1.513(12) . ?
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 1.357(13) . ?
C61 C62 1.392(13) . ?
C62 C63 1.417(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.321(17) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(17) . ?
C64 C67 1.573(17) . ?
C65 C66 1.373(15) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.398(12) . ?
C71 C76 1.423(12) . ?
C72 C73 1.410(12) . ?
C73 C74 1.374(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.386(14) . ?
C74 H74 0.9500 . ?
C75 C76 1.388(13) . ?
C75 C77 1.512(12) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C41' C42' 1.3882(16) . ?
C41' C46' 1.389(14) . ?
C42' C43' 1.383(13) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.401(14) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.396(14) . ?
C44' C47' 1.53(2) . ?
C45' C46' 1.396(13) . ?
C45' H45' 0.9500 . ?
C46' H46' 0.9500 . ?
C47' H47A 0.9800 . ?
C47' H47B 0.9800 . ?
C47' H47C 0.9800 . ?
C41" C42" 1.389(14) . ?
C41" C46" 1.391(14) . ?
C42" C43" 1.393(14) . ?
C42" H42" 0.9500 . ?
C43" C44" 1.393(14) . ?
C43" H43" 0.9500 . ?
C44" C45" 1.395(14) . ?
C44" C47" 1.54(2) . ?
C45" C46" 1.398(14) . ?
C45" H45" 0.9500 . ?
C46" H46" 0.9500 . ?
C47" H47D 0.9800 . ?
C47" H47E 0.9800 . ?
C47" H47F 0.9800 . ?
N1 C11' 1.502(12) . ?
N1 C15' 1.504(12) . ?
N1 C13' 1.523(11) . ?
N1 C17' 1.524(12) . ?
C11' C12' 1.544(14) . ?
C11' H11A 0.9900 . ?
C11' H11B 0.9900 . ?
C12' H12A 0.9800 . ?
C12' H12B 0.9800 . ?
C12' H12C 0.9800 . ?
C13' C14' 1.498(13) . ?
C13' H13A 0.9900 . ?
C13' H13B 0.9900 . ?
C14' H14A 0.9800 . ?
C14' H14B 0.9800 . ?
C14' H14C 0.9800 . ?
C15' C16' 1.502(15) . ?
C15' H15A 0.9900 . ?
C15' H15B 0.9900 . ?
C16' H16A 0.9800 . ?
C16' H16B 0.9800 . ?
C16' H16C 0.9800 . ?
C17' C18' 1.510(13) . ?
C17' H17D 0.9900 . ?
C17' H17E 0.9900 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
N2 C21" 1.493(9) . ?
N2 C27" 1.504(9) . ?
N2 C27' 1.506(9) . ?
N2 C23' 1.507(9) . ?
N2 C25' 1.507(9) . ?
N2 C25" 1.517(8) . ?
N2 C21' 1.520(9) . ?
N2 C23" 1.532(9) . ?
C21' C22' 1.500(11) . ?
C21' H21A 0.9900 . ?
C21' H21B 0.9900 . ?
C22' H22A 0.9800 . ?
C22' H22B 0.9800 . ?
C22' H22C 0.9800 . ?
C23' C24' 1.500(12) . ?
C23' H23A 0.9900 . ?
C23' H23B 0.9900 . ?
C24' H24A 0.9800 . ?
C24' H24B 0.9800 . ?
C24' H24C 0.9800 . ?
C25' C26' 1.504(11) . ?
C25' H25A 0.9900 . ?
C25' H25B 0.9900 . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C27' C28' 1.488(11) . ?
C27' H27D 0.9900 . ?
C27' H27E 0.9900 . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 0.9800 . ?
C21" C22" 1.498(11) . ?
C21" H21C 0.9900 . ?
C21" H21D 0.9900 . ?
C22" H22D 0.9800 . ?
C22" H22E 0.9800 . ?
C22" H22F 0.9800 . ?
C23" C24" 1.501(11) . ?
C23" H23C 0.9900 . ?
C23" H23D 0.9900 . ?
C24" H24D 0.9800 . ?
C24" H24E 0.9800 . ?
C24" H24F 0.9800 . ?
C25" C26" 1.544(18) . ?
C25" H25C 0.9900 . ?
C25" H25D 0.9900 . ?
C26" H26D 0.9800 . ?
C26" H26E 0.9800 . ?
C26" H26F 0.9800 . ?
C27" C28" 1.401(18) . ?
C27" H27F 0.9900 . ?
C27" H27G 0.9900 . ?
C28" H28D 0.9800 . ?
C28" H28E 0.9800 . ?
C28" H28F 0.9800 . ?
S1' O1' 1.554(11) . ?
S1' C1' 1.721(12) . ?
S1' C2' 1.816(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 . ?
S2' O2' 1.494(17) . ?
S2' C3' 1.666(14) . ?
S2' C4' 1.764(14) . ?
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 . ?
N3 C33' 1.501(14) . ?
N3 C31" 1.524(15) . ?
N3 C31' 1.536(15) . ?
N3 C37" 1.541(15) . ?
N3 C37' 1.557(14) . ?
N3 C35" 1.557(16) . ?
N3 C35' 1.570(16) . ?
N3 C33" 1.572(15) . ?
C31' C32' 1.556(18) . ?
C31' H31A 0.9900 . ?
C31' H31B 0.9900 . ?
C32' H32A 0.9800 . ?
C32' H32B 0.9800 . ?
C32' H32C 0.9800 . ?
C33' C34' 1.514(17) . ?
C33' H33A 0.9900 . ?
C33' H33B 0.9900 . ?
C34' H34A 0.9800 . ?
C34' H34B 0.9800 . ?
C34' H34C 0.9800 . ?
C35' C36' 1.524(18) . ?
C35' H35A 0.9900 . ?
C35' H35B 0.9900 . ?
C36' H36A 0.9800 . ?
C36' H36B 0.9800 . ?
C36' H36C 0.9800 . ?
C37' C38' 1.510(18) . ?
C37' H37D 0.9900 . ?
C37' H37E 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C31" C32" 1.559(19) . ?
C31" H31C 0.9900 . ?
C31" H31D 0.9900 . ?
C32" H32D 0.9800 . ?
C32" H32E 0.9800 . ?
C32" H32F 0.9800 . ?
C33" C34" 1.483(18) . ?
C33" H33C 0.9900 . ?
C33" H33D 0.9900 . ?
C34" H34D 0.9800 . ?
C34" H34E 0.9800 . ?
C34" H34F 0.9800 . ?
C35" C36" 1.531(18) . ?
C35" H35C 0.9900 . ?
C35" H35D 0.9900 . ?
C36" H36D 0.9800 . ?
C36" H36E 0.9800 . ?
C36" H36F 0.9800 . ?
C37" C38" 1.559(18) . ?
C37" H37F 0.9900 . ?
C37" H37G 0.9900 . ?
C38" H38G 0.9800 . ?
C38" H38H 0.9800 . ?
C38" H38I 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
S7 Fe2 S1 Fe1 141.42(10) . . . . ?
S3 Fe2 S1 Fe1 -94.46(9) . . . . ?
S4 Fe2 S1 Fe1 15.54(8) . . . . ?
S7 Fe2 S1 Fe4 -135.11(10) . . . . ?
S3 Fe2 S1 Fe4 -10.99(9) . . . . ?
S4 Fe2 S1 Fe4 99.02(8) . . . . ?
S4 Fe1 S1 Fe2 -16.09(9) . . . . ?
S8 Fe1 S1 Fe2 -152.11(10) . . . . ?
S2 Fe1 S1 Fe2 92.85(9) . . . . ?
S4 Fe1 S1 Fe4 -94.26(9) . . . . ?
S8 Fe1 S1 Fe4 129.72(10) . . . . ?
S2 Fe1 S1 Fe4 14.68(9) . . . . ?
S3 Fe4 S1 Fe2 10.68(9) . . . . ?
S5 Fe4 S1 Fe2 122.82(9) . . . . ?
S6 Fe4 S1 Fe2 -176.8(2) . . . . ?
S2 Fe4 S1 Fe2 -89.75(8) . . . . ?
S3 Fe4 S1 Fe1 86.89(9) . . . . ?
S5 Fe4 S1 Fe1 -160.96(9) . . . . ?
S6 Fe4 S1 Fe1 -100.6(2) . . . . ?
S2 Fe4 S1 Fe1 -13.54(8) . . . . ?
S9 Fe3 S2 Fe1 -146.54(10) . . . . ?
S4 Fe3 S2 Fe1 -14.99(9) . . . . ?
S3 Fe3 S2 Fe1 95.02(9) . . . . ?
S9 Fe3 S2 Fe4 129.38(10) . . . . ?
S4 Fe3 S2 Fe4 -99.07(8) . . . . ?
S3 Fe3 S2 Fe4 10.94(9) . . . . ?
S4 Fe1 S2 Fe3 15.52(9) . . . . ?
S8 Fe1 S2 Fe3 142.82(10) . . . . ?
S1 Fe1 S2 Fe3 -92.66(9) . . . . ?
S4 Fe1 S2 Fe4 93.41(9) . . . . ?
S8 Fe1 S2 Fe4 -139.29(10) . . . . ?
S1 Fe1 S2 Fe4 -14.76(9) . . . . ?
S3 Fe4 S2 Fe3 -10.72(9) . . . . ?
S5 Fe4 S2 Fe3 174.05(15) . . . . ?
S6 Fe4 S2 Fe3 -114.45(9) . . . . ?
S1 Fe4 S2 Fe3 88.82(8) . . . . ?
S3 Fe4 S2 Fe1 -86.01(9) . . . . ?
S5 Fe4 S2 Fe1 98.75(17) . . . . ?
S6 Fe4 S2 Fe1 170.25(10) . . . . ?
S1 Fe4 S2 Fe1 13.53(8) . . . . ?
S1 Fe2 S3 Fe4 11.60(9) . . . . ?
S7 Fe2 S3 Fe4 133.73(9) . . . . ?
S4 Fe2 S3 Fe4 -97.48(9) . . . . ?
S1 Fe2 S3 Fe3 91.88(9) . . . . ?
S7 Fe2 S3 Fe3 -145.98(9) . . . . ?
S4 Fe2 S3 Fe3 -17.20(9) . . . . ?
S5 Fe4 S3 Fe2 -97.59(9) . . . . ?
S6 Fe4 S3 Fe2 172.77(8) . . . . ?
S2 Fe4 S3 Fe2 85.18(8) . . . . ?
S1 Fe4 S3 Fe2 -10.28(8) . . . . ?
S5 Fe4 S3 Fe3 -172.39(8) . . . . ?
S6 Fe4 S3 Fe3 97.96(9) . . . . ?
S2 Fe4 S3 Fe3 10.38(8) . . . . ?
S1 Fe4 S3 Fe3 -85.09(8) . . . . ?
S2 Fe3 S3 Fe2 -92.27(9) . . . . ?
S9 Fe3 S3 Fe2 139.91(9) . . . . ?
S4 Fe3 S3 Fe2 17.23(9) . . . . ?
S2 Fe3 S3 Fe4 -11.47(9) . . . . ?
S9 Fe3 S3 Fe4 -139.30(9) . . . . ?
S4 Fe3 S3 Fe4 98.02(9) . . . . ?
S8 Fe1 S4 Fe3 -132.94(11) . . . . ?
S1 Fe1 S4 Fe3 91.65(8) . . . . ?
S2 Fe1 S4 Fe3 -15.12(9) . . . . ?
S8 Fe1 S4 Fe2 150.95(11) . . . . ?
S1 Fe1 S4 Fe2 15.54(9) . . . . ?
S2 Fe1 S4 Fe2 -91.23(8) . . . . ?
S2 Fe3 S4 Fe1 15.36(9) . . . . ?
S9 Fe3 S4 Fe1 149.34(10) . . . . ?
S3 Fe3 S4 Fe1 -94.95(9) . . . . ?
S2 Fe3 S4 Fe2 93.16(9) . . . . ?
S9 Fe3 S4 Fe2 -132.87(10) . . . . ?
S3 Fe3 S4 Fe2 -17.16(9) . . . . ?
S1 Fe2 S4 Fe1 -15.97(9) . . . . ?
S7 Fe2 S4 Fe1 -138.19(10) . . . . ?
S3 Fe2 S4 Fe1 94.53(9) . . . . ?
S1 Fe2 S4 Fe3 -93.28(9) . . . . ?
S7 Fe2 S4 Fe3 144.50(10) . . . . ?
S3 Fe2 S4 Fe3 17.22(9) . . . . ?
S3 Fe4 S5 C71 -90.0(3) . . . . ?
S6 Fe4 S5 C71 13.1(3) . . . . ?
S2 Fe4 S5 C71 85.0(4) . . . . ?
S1 Fe4 S5 C71 173.0(3) . . . . ?
S3 Fe4 S6 C72 100.5(3) . . . . ?
S5 Fe4 S6 C72 -11.5(3) . . . . ?
S2 Fe4 S6 C72 -160.7(3) . . . . ?
S1 Fe4 S6 C72 -71.8(4) . . . . ?
S1 Fe2 S7 C33 -146.5(3) . . . . ?
S3 Fe2 S7 C33 94.4(3) . . . . ?
S4 Fe2 S7 C33 -28.3(3) . . . . ?
S4 Fe1 S8 C13 -36.4(4) . . . . ?
S1 Fe1 S8 C13 92.6(4) . . . . ?
S2 Fe1 S8 C13 -154.1(3) . . . . ?
S2 Fe3 S9 C53 78.9(3) . . . . ?
S4 Fe3 S9 C53 -47.4(3) . . . . ?
S3 Fe3 S9 C53 -162.8(3) . . . . ?
C11 S11 C1 C6 49.6(8) . . . . ?
C11 S11 C1 C2 -138.1(6) . . . . ?
C6 C1 C2 C3 -5.8(12) . . . . ?
S11 C1 C2 C3 -178.3(6) . . . . ?
C6 C1 C2 S12 167.8(6) . . . . ?
S11 C1 C2 S12 -4.6(9) . . . . ?
C21 S12 C2 C1 -68.1(7) . . . . ?
C21 S12 C2 C3 105.5(7) . . . . ?
C1 C2 C3 C4 2.5(12) . . . . ?
S12 C2 C3 C4 -171.0(6) . . . . ?
C1 C2 C3 S13 177.7(6) . . . . ?
S12 C2 C3 S13 4.2(10) . . . . ?
C31 S13 C3 C4 -141.2(6) . . . . ?
C31 S13 C3 C2 43.6(8) . . . . ?
C2 C3 C4 C5 -2.0(12) . . . . ?
S13 C3 C4 C5 -177.3(7) . . . . ?
C2 C3 C4 S14 172.4(6) . . . . ?
S13 C3 C4 S14 -2.9(9) . . . . ?
C41' S14 C4 C3 -64.6(8) . . . . ?
C41" S14 C4 C3 -75.6(9) . . . . ?
C41' S14 C4 C5 109.9(7) . . . . ?
C41" S14 C4 C5 98.9(9) . . . . ?
C3 C4 C5 C6 4.7(13) . . . . ?
S14 C4 C5 C6 -169.7(6) . . . . ?
C3 C4 C5 S15 177.9(6) . . . . ?
S14 C4 C5 S15 3.5(11) . . . . ?
C51 S15 C5 C6 -135.3(7) . . . . ?
C51 S15 C5 C4 51.4(9) . . . . ?
C2 C1 C6 C5 8.6(12) . . . . ?
S11 C1 C6 C5 -179.3(7) . . . . ?
C2 C1 C6 S16 -164.7(6) . . . . ?
S11 C1 C6 S16 7.4(10) . . . . ?
C4 C5 C6 C1 -8.0(13) . . . . ?
S15 C5 C6 C1 178.4(6) . . . . ?
C4 C5 C6 S16 165.4(7) . . . . ?
S15 C5 C6 S16 -8.3(10) . . . . ?
C61 S16 C6 C1 99.5(8) . . . . ?
C61 S16 C6 C5 -73.9(8) . . . . ?
C1 S11 C11 C12 37.7(8) . . . . ?
C1 S11 C11 C16 -145.7(7) . . . . ?
C16 C11 C12 C13 0.0(13) . . . . ?
S11 C11 C12 C13 176.4(7) . . . . ?
C11 C12 C13 C14 -0.9(14) . . . . ?
C11 C12 C13 S8 178.6(6) . . . . ?
Fe1 S8 C13 C12 19.0(9) . . . . ?
Fe1 S8 C13 C14 -161.4(7) . . . . ?
C12 C13 C14 C15 -0.2(15) . . . . ?
S8 C13 C14 C15 -179.8(8) . . . . ?
C12 C13 C14 C18 178.8(11) . . . . ?
S8 C13 C14 C18 -0.8(15) . . . . ?
C13 C14 C15 C16 2.3(17) . . . . ?
C18 C14 C15 C16 -176.7(12) . . . . ?
C12 C11 C16 C15 2.0(14) . . . . ?
S11 C11 C16 C15 -174.6(8) . . . . ?
C12 C11 C16 C17 -178.8(9) . . . . ?
S11 C11 C16 C17 4.7(13) . . . . ?
C14 C15 C16 C11 -3.2(16) . . . . ?
C14 C15 C16 C17 177.5(10) . . . . ?
C2 S12 C21 C26 141.6(7) . . . . ?
C2 S12 C21 C22 -45.3(8) . . . . ?
C26 C21 C22 C23 -1.6(13) . . . . ?
S12 C21 C22 C23 -174.7(7) . . . . ?
C21 C22 C23 C24 1.7(14) . . . . ?
C22 C23 C24 C25 -0.2(15) . . . . ?
C22 C23 C24 C27 -179.8(9) . . . . ?
C23 C24 C25 C26 -1.5(16) . . . . ?
C27 C24 C25 C26 178.2(10) . . . . ?
C24 C25 C26 C21 1.6(15) . . . . ?
C22 C21 C26 C25 -0.1(14) . . . . ?
S12 C21 C26 C25 173.1(7) . . . . ?
C3 S13 C31 C32 43.5(7) . . . . ?
C3 S13 C31 C36 -137.3(6) . . . . ?
C36 C31 C32 C33 0.0(12) . . . . ?
S13 C31 C32 C33 179.1(6) . . . . ?
C31 C32 C33 C34 -1.6(12) . . . . ?
C31 C32 C33 S7 179.9(6) . . . . ?
Fe2 S7 C33 C32 5.8(8) . . . . ?
Fe2 S7 C33 C34 -172.7(6) . . . . ?
C32 C33 C34 C35 1.5(12) . . . . ?
S7 C33 C34 C35 -179.9(7) . . . . ?
C32 C33 C34 C37 -178.3(8) . . . . ?
S7 C33 C34 C37 0.2(12) . . . . ?
C33 C34 C35 C36 0.2(14) . . . . ?
C37 C34 C35 C36 -179.9(9) . . . . ?
C34 C35 C36 C31 -1.8(13) . . . . ?
C34 C35 C36 C38 176.7(9) . . . . ?
C32 C31 C36 C35 1.7(12) . . . . ?
S13 C31 C36 C35 -177.5(6) . . . . ?
C32 C31 C36 C38 -176.8(8) . . . . ?
S13 C31 C36 C38 4.1(11) . . . . ?
C5 S15 C51 C56 -158.4(7) . . . . ?
C5 S15 C51 C52 24.5(9) . . . . ?
C56 C51 C52 C53 3.5(13) . . . . ?
S15 C51 C52 C53 -179.5(7) . . . . ?
C51 C52 C53 C54 -0.9(14) . . . . ?
C51 C52 C53 S9 174.9(7) . . . . ?
Fe3 S9 C53 C52 34.8(9) . . . . ?
Fe3 S9 C53 C54 -149.5(7) . . . . ?
C52 C53 C54 C55 -2.7(15) . . . . ?
S9 C53 C54 C55 -178.7(8) . . . . ?
C52 C53 C54 C57 174.6(11) . . . . ?
S9 C53 C54 C57 -1.5(15) . . . . ?
C53 C54 C55 C56 3.8(17) . . . . ?
C57 C54 C55 C56 -173.4(11) . . . . ?
C54 C55 C56 C51 -1.2(16) . . . . ?
C54 C55 C56 C58 179.5(10) . . . . ?
C52 C51 C56 C55 -2.4(13) . . . . ?
S15 C51 C56 C55 -179.6(7) . . . . ?
C52 C51 C56 C58 176.9(8) . . . . ?
S15 C51 C56 C58 -0.3(12) . . . . ?
C6 S16 C61 C66 -45.8(10) . . . . ?
C6 S16 C61 C62 138.5(8) . . . . ?
C66 C61 C62 C63 -2.8(17) . . . . ?
S16 C61 C62 C63 173.1(9) . . . . ?
C61 C62 C63 C64 3(2) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C62 C63 C64 C67 -178.8(11) . . . . ?
C63 C64 C65 C66 -1(2) . . . . ?
C67 C64 C65 C66 176.6(12) . . . . ?
C62 C61 C66 C65 0.8(17) . . . . ?
S16 C61 C66 C65 -174.9(9) . . . . ?
C64 C65 C66 C61 1.1(19) . . . . ?
Fe4 S5 C71 C72 -14.0(8) . . . . ?
Fe4 S5 C71 C76 166.9(7) . . . . ?
C76 C71 C72 C73 0.5(13) . . . . ?
S5 C71 C72 C73 -178.7(7) . . . . ?
C76 C71 C72 S6 -176.2(7) . . . . ?
S5 C71 C72 S6 4.7(11) . . . . ?
Fe4 S6 C72 C71 7.3(8) . . . . ?
Fe4 S6 C72 C73 -169.2(7) . . . . ?
C71 C72 C73 C74 -3.0(15) . . . . ?
S6 C72 C73 C74 173.6(9) . . . . ?
C72 C73 C74 C75 3.1(18) . . . . ?
C73 C74 C75 C76 -0.5(17) . . . . ?
C73 C74 C75 C77 178.8(10) . . . . ?
C74 C75 C76 C71 -2.0(16) . . . . ?
C77 C75 C76 C71 178.7(9) . . . . ?
C72 C71 C76 C75 2.0(14) . . . . ?
S5 C71 C76 C75 -178.8(8) . . . . ?
C4 S14 C41' C42' 157.9(3) . . . . ?
C41" S14 C41' C42' -157(3) . . . . ?
C4 S14 C41' C46' -34.2(13) . . . . ?
C41" S14 C41' C46' 11(3) . . . . ?
C46' C41' C42' C43' 0.5(13) . . . . ?
S14 C41' C42' C43' 168.5(11) . . . . ?
C41' C42' C43' C44' -3.0(17) . . . . ?
C42' C43' C44' C45' 5(3) . . . . ?
C42' C43' C44' C47' -176.8(19) . . . . ?
C43' C44' C45' C46' -4(3) . . . . ?
C47' C44' C45' C46' 178(2) . . . . ?
C42' C41' C46' C45' 0(2) . . . . ?
S14 C41' C46' C45' -167.7(16) . . . . ?
C44' C45' C46' C41' 2(3) . . . . ?
C41' S14 C41" C42" -160(4) . . . . ?
C4 S14 C41" C42" -22.7(15) . . . . ?
C41' S14 C41" C46" 24(3) . . . . ?
C4 S14 C41" C46" 161.1(14) . . . . ?
C46" C41" C42" C43" 0.9(18) . . . . ?
S14 C41" C42" C43" -175.1(16) . . . . ?
C41" C42" C43" C44" 1.0(19) . . . . ?
C42" C43" C44" C45" -3(3) . . . . ?
C42" C43" C44" C47" -179(2) . . . . ?
C43" C44" C45" C46" 4(4) . . . . ?
C47" C44" C45" C46" 179(2) . . . . ?
C42" C41" C46" C45" -1(3) . . . . ?
S14 C41" C46" C45" 176(2) . . . . ?
C44" C45" C46" C41" -2(4) . . . . ?
C15' N1 C11' C12' 179.2(9) . . . . ?
C13' N1 C11' C12' 59.1(11) . . . . ?
C17' N1 C11' C12' -58.8(11) . . . . ?
C11' N1 C13' C14' 56.6(12) . . . . ?
C15' N1 C13' C14' -61.1(11) . . . . ?
C17' N1 C13' C14' 178.1(9) . . . . ?
C11' N1 C15' C16' 179.2(10) . . . . ?
C13' N1 C15' C16' -60.4(13) . . . . ?
C17' N1 C15' C16' 56.9(13) . . . . ?
C11' N1 C17' C18' -62.5(12) . . . . ?
C15' N1 C17' C18' 56.7(12) . . . . ?
C13' N1 C17' C18' 176.7(9) . . . . ?
C27' N2 C21' C22' 66(2) . . . . ?
C23' N2 C21' C22' -52(2) . . . . ?
C25' N2 C21' C22' -176(2) . . . . ?
C27' N2 C23' C24' -175(2) . . . . ?
C25' N2 C23' C24' 55(3) . . . . ?
C21' N2 C23' C24' -58(3) . . . . ?
C27' N2 C25' C26' -59(3) . . . . ?
C23' N2 C25' C26' 69(3) . . . . ?
C21' N2 C25' C26' -175(2) . . . . ?
C23' N2 C27' C28' 164(2) . . . . ?
C25' N2 C27' C28' -64(3) . . . . ?
C21' N2 C27' C28' 48(3) . . . . ?
C27" N2 C21" C22" 49(3) . . . . ?
C25" N2 C21" C22" -175(2) . . . . ?
C23" N2 C21" C22" -61(3) . . . . ?
C21" N2 C23" C24" -56(2) . . . . ?
C27" N2 C23" C24" -178(2) . . . . ?
C25" N2 C23" C24" 61(2) . . . . ?
C21" N2 C25" C26" 166(2) . . . . ?
C27" N2 C25" C26" -58(3) . . . . ?
C23" N2 C25" C26" 48(2) . . . . ?
C21" N2 C27" C28" 69(2) . . . . ?
C25" N2 C27" C28" -63(3) . . . . ?
C23" N2 C27" C28" -174(2) . . . . ?
C33' N3 C31' C32' 59(3) . . . . ?
C37' N3 C31' C32' -66(3) . . . . ?
C35' N3 C31' C32' -177(3) . . . . ?
C31' N3 C33' C34' 35(3) . . . . ?
C37' N3 C33' C34' 155(2) . . . . ?
C35' N3 C33' C34' -84(2) . . . . ?
C33' N3 C35' C36' 93(3) . . . . ?
C31' N3 C35' C36' -31(4) . . . . ?
C37' N3 C35' C36' -141(3) . . . . ?
C33' N3 C37' C38' -14(3) . . . . ?
C31' N3 C37' C38' 111(2) . . . . ?
C35' N3 C37' C38' -140(3) . . . . ?
C37" N3 C31" C32" -54(2) . . . . ?
C35" N3 C31" C32" -173(2) . . . . ?
C33" N3 C31" C32" 68(2) . . . . ?
C31" N3 C33" C34" -168(2) . . . . ?
C37" N3 C33" C34" -51(2) . . . . ?
C35" N3 C33" C34" 65(2) . . . . ?
C31" N3 C35" C36" -55(3) . . . . ?
C37" N3 C35" C36" -176(3) . . . . ?
C33" N3 C35" C36" 63(3) . . . . ?
C31" N3 C37" C38" -59(2) . . . . ?
C35" N3 C37" C38" 68(2) . . . . ?
C33" N3 C37" C38" -175.8(16) . . . . ?
