#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:33:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179485 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/82/4338233.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_4338233
loop_
_publ_author_name
'Victor, Eric'
'Lippard, Stephen J.'
_publ_section_title
;
 A Tetranitrosyl [4Fe-4S] Cluster Forms En Route to Roussin's Black Anion:
 Nitric Oxide Reactivity of [Fe4S4(LS3)L'](2-).
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5311
_journal_page_last               5320
_journal_paper_doi               10.1021/ic500586g
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C40 H60 Fe10 N8 O8 S8'
_chemical_formula_weight         1595.94
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.1420(10)
_cell_angle_beta                 105.8060(10)
_cell_angle_gamma                92.2720(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8500(9)
_cell_length_b                   14.8878(11)
_cell_length_c                   17.1595(13)
_cell_measurement_reflns_used    6418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.21
_cell_volume                     2910.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45631
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         10269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0268P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                6899
_reflns_number_total             10269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500586g_si_002.cif
_cod_data_source_block           4*[Cp*2Fe][Fe4S4(NO)4]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338230--4338234.cif.

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.24235(5) 0.06274(4) 0.27694(4) 0.01570(15) Uani 1 1 d .
S1 S 0.10766(9) -0.03000(8) 0.19687(6) 0.0189(3) Uani 1 1 d .
O1 O 0.4753(2) 0.0017(2) 0.31212(17) 0.0254(8) Uani 1 1 d .
N1 N 0.3779(3) 0.0277(2) 0.2969(2) 0.0177(8) Uani 1 1 d .
Fe2 Fe 0.02656(5) 0.02136(4) 0.28909(4) 0.01613(15) Uani 1 1 d .
S2 S 0.17751(9) 0.08052(8) 0.38604(6) 0.0175(3) Uani 1 1 d .
O2 O -0.1241(2) -0.1118(2) 0.33153(18) 0.0256(8) Uani 1 1 d .
N2 N -0.0601(3) -0.0556(2) 0.3162(2) 0.0178(8) Uani 1 1 d .
Fe3 Fe 0.05240(5) 0.10760(4) 0.15912(4) 0.01653(15) Uani 1 1 d .
S3 S 0.21363(9) 0.19414(8) 0.21324(6) 0.0186(3) Uani 1 1 d .
N3 N -0.0064(3) 0.1156(2) 0.0601(2) 0.0213(9) Uani 1 1 d .
O3 O -0.0503(3) 0.1192(2) -0.01046(18) 0.0341(9) Uani 1 1 d .
Fe4 Fe 0.11187(5) 0.19419(4) 0.30422(4) 0.01587(15) Uani 1 1 d .
S4 S -0.06809(9) 0.14275(8) 0.23383(6) 0.0179(3) Uani 1 1 d .
O4 O 0.1393(3) 0.3582(2) 0.3935(2) 0.0342(9) Uani 1 1 d .
N4 N 0.1247(3) 0.2916(3) 0.3543(2) 0.0204(9) Uani 1 1 d .
Fe11 Fe 0.74948(5) 0.56910(4) 0.26166(4) 0.01758(16) Uani 1 1 d .
S11 S 0.67107(9) 0.58442(8) 0.36501(6) 0.0196(3) Uani 1 1 d .
O11 O 0.9731(3) 0.4914(2) 0.30276(18) 0.0281(8) Uani 1 1 d .
N11 N 0.8812(3) 0.5250(2) 0.2851(2) 0.0213(9) Uani 1 1 d .
Fe12 Fe 0.62077(5) 0.70354(4) 0.28775(4) 0.01735(16) Uani 1 1 d .
S12 S 0.73928(9) 0.70542(8) 0.20646(7) 0.0199(3) Uani 1 1 d .
O12 O 0.6392(3) 0.8577(2) 0.38866(19) 0.0308(8) Uani 1 1 d .
N12 N 0.6290(3) 0.7956(2) 0.3445(2) 0.0198(9) Uani 1 1 d .
Fe13 Fe 0.52528(5) 0.53452(4) 0.26065(4) 0.01851(16) Uani 1 1 d .
S13 S 0.61563(9) 0.48537(8) 0.17253(7) 0.0204(3) Uani 1 1 d .
O13 O 0.3707(2) 0.4036(2) 0.30190(18) 0.0258(8) Uani 1 1 d .
N13 N 0.4346(3) 0.4587(2) 0.2844(2) 0.0204(9) Uani 1 1 d .
Fe14 Fe 0.57723(5) 0.62753(4) 0.13929(4) 0.01804(16) Uani 1 1 d .
S14 S 0.44442(9) 0.66113(8) 0.20518(7) 0.0200(3) Uani 1 1 d .
O14 O 0.5248(3) 0.6576(2) -0.03010(18) 0.0288(8) Uani 1 1 d .
N14 N 0.5434(3) 0.6457(2) 0.0401(2) 0.0197(9) Uani 1 1 d .
Fe20 Fe 0.26018(5) 0.74276(4) 0.50222(3) 0.01206(14) Uani 1 1 d .
C20 C 0.4176(4) 0.6746(3) 0.5410(2) 0.0166(10) Uani 1 1 d .
C21 C 0.3866(3) 0.7086(3) 0.6095(2) 0.0161(10) Uani 1 1 d .
C22 C 0.2738(3) 0.6707(3) 0.6083(2) 0.0134(10) Uani 1 1 d .
C23 C 0.2348(3) 0.6129(3) 0.5392(2) 0.0181(10) Uani 1 1 d .
C24 C 0.3244(4) 0.6146(3) 0.4980(2) 0.0167(10) Uani 1 1 d .
C25 C 0.5297(4) 0.6968(3) 0.5188(3) 0.0277(12) Uani 1 1 d .
H25A H 0.5554 0.7592 0.5344 0.042 Uiso 1 1 calc R
H25B H 0.5164 0.6890 0.4602 0.042 Uiso 1 1 calc R
H25C H 0.5905 0.6565 0.5473 0.042 Uiso 1 1 calc R
C26 C 0.4599(4) 0.7709(3) 0.6735(3) 0.0270(12) Uani 1 1 d .
H26A H 0.4980 0.7363 0.7213 0.040 Uiso 1 1 calc R
H26B H 0.4099 0.8150 0.6883 0.040 Uiso 1 1 calc R
H26C H 0.5199 0.8021 0.6528 0.040 Uiso 1 1 calc R
C27 C 0.2113(4) 0.6883(3) 0.6716(2) 0.0241(11) Uani 1 1 d .
H27A H 0.1282 0.6699 0.6507 0.036 Uiso 1 1 calc R
H27B H 0.2185 0.7526 0.6852 0.036 Uiso 1 1 calc R
H27C H 0.2465 0.6540 0.7202 0.036 Uiso 1 1 calc R
C28 C 0.1216(4) 0.5582(3) 0.5145(3) 0.0253(11) Uani 1 1 d .
H28A H 0.1342 0.4975 0.5361 0.038 Uiso 1 1 calc R
H28B H 0.0937 0.5549 0.4553 0.038 Uiso 1 1 calc R
H28C H 0.0629 0.5866 0.5360 0.038 Uiso 1 1 calc R
C29 C 0.3220(4) 0.5599(3) 0.4244(3) 0.0305(12) Uani 1 1 d .
H29A H 0.3702 0.5907 0.3936 0.046 Uiso 1 1 calc R
H29B H 0.2409 0.5523 0.3904 0.046 Uiso 1 1 calc R
H29C H 0.3532 0.5008 0.4408 0.046 Uiso 1 1 calc R
C30 C 0.2411(3) 0.8119(3) 0.3936(2) 0.0130(10) Uani 1 1 d .
C31 C 0.1286(3) 0.7767(3) 0.3977(2) 0.0145(10) Uani 1 1 d .
C32 C 0.1053(3) 0.8142(3) 0.4681(2) 0.0151(10) Uani 1 1 d .
C33 C 0.2021(4) 0.8729(3) 0.5069(2) 0.0157(10) Uani 1 1 d .
C34 C 0.2862(3) 0.8713(3) 0.4617(2) 0.0135(10) Uani 1 1 d .
C35 C 0.2975(4) 0.7918(3) 0.3286(2) 0.0205(11) Uani 1 1 d .
H35A H 0.2664 0.8304 0.2821 0.031 Uiso 1 1 calc R
H35B H 0.2809 0.7286 0.3117 0.031 Uiso 1 1 calc R
H35C H 0.3826 0.8031 0.3489 0.031 Uiso 1 1 calc R
C36 C 0.0490(4) 0.7138(3) 0.3368(3) 0.0241(11) Uani 1 1 d .
H36A H -0.0048 0.6812 0.3622 0.036 Uiso 1 1 calc R
H36B H 0.0960 0.6708 0.3173 0.036 Uiso 1 1 calc R
H36C H 0.0037 0.7483 0.2911 0.036 Uiso 1 1 calc R
C37 C -0.0027(4) 0.7964(3) 0.4960(3) 0.0256(12) Uani 1 1 d .
H37A H 0.0193 0.7913 0.5551 0.038 Uiso 1 1 calc R
H37B H -0.0425 0.7402 0.4713 0.038 Uiso 1 1 calc R
H37C H -0.0557 0.8461 0.4798 0.038 Uiso 1 1 calc R
C38 C 0.2109(4) 0.9305(3) 0.5805(2) 0.0236(11) Uani 1 1 d .
H38A H 0.1747 0.9879 0.5638 0.035 Uiso 1 1 calc R
H38B H 0.2937 0.9416 0.6098 0.035 Uiso 1 1 calc R
H38C H 0.1700 0.8996 0.6160 0.035 Uiso 1 1 calc R
C39 C 0.4002(3) 0.9239(3) 0.4816(2) 0.0187(10) Uani 1 1 d .
H39A H 0.3867 0.9860 0.4636 0.028 Uiso 1 1 calc R
H39B H 0.4530 0.8967 0.4540 0.028 Uiso 1 1 calc R
H39C H 0.4358 0.9236 0.5403 0.028 Uiso 1 1 calc R
Fe40 Fe 0.0000 0.5000 0.0000 0.0138(2) Uani 1 2 d S
Fe41 Fe 0.5000 0.0000 0.0000 0.0136(2) Uani 1 2 d S
C40 C 0.0347(3) 0.5100(3) 0.1261(2) 0.0162(10) Uani 1 1 d .
C41 C -0.0659(4) 0.4517(3) 0.0938(2) 0.0178(10) Uani 1 1 d .
C42 C -0.1526(3) 0.5024(3) 0.0393(2) 0.0164(10) Uani 1 1 d .
C43 C -0.1054(4) 0.5917(3) 0.0380(2) 0.0186(10) Uani 1 1 d .
C44 C 0.0104(3) 0.5964(3) 0.0919(2) 0.0172(10) Uani 1 1 d .
C45 C 0.1470(3) 0.4849(3) 0.1862(2) 0.0245(11) Uani 1 1 d .
H45A H 0.1394 0.4921 0.2413 0.037 Uiso 1 1 calc R
H45B H 0.2120 0.5242 0.1795 0.037 Uiso 1 1 calc R
H45C H 0.1627 0.4222 0.1770 0.037 Uiso 1 1 calc R
C46 C -0.0796(4) 0.3563(3) 0.1172(3) 0.0284(12) Uani 1 1 d .
H46A H -0.1209 0.3536 0.1595 0.043 Uiso 1 1 calc R
H46B H -0.0019 0.3312 0.1377 0.043 Uiso 1 1 calc R
H46C H -0.1249 0.3213 0.0697 0.043 Uiso 1 1 calc R
C47 C -0.2721(3) 0.4674(3) -0.0077(3) 0.0219(11) Uani 1 1 d .
H47A H -0.3254 0.4678 0.0271 0.033 Uiso 1 1 calc R
H47B H -0.2671 0.4058 -0.0264 0.033 Uiso 1 1 calc R
H47C H -0.3019 0.5057 -0.0545 0.033 Uiso 1 1 calc R
C48 C -0.1673(4) 0.6696(3) -0.0080(3) 0.0265(11) Uani 1 1 d .
H48A H -0.2247 0.6472 -0.0574 0.040 Uiso 1 1 calc R
H48B H -0.1098 0.7108 -0.0223 0.040 Uiso 1 1 calc R
H48C H -0.2077 0.7015 0.0259 0.040 Uiso 1 1 calc R
C49 C 0.0897(4) 0.6789(3) 0.1115(3) 0.0273(12) Uani 1 1 d .
H49A H 0.0844 0.7130 0.0619 0.041 Uiso 1 1 calc R
H49B H 0.1708 0.6614 0.1345 0.041 Uiso 1 1 calc R
H49C H 0.0659 0.7163 0.1508 0.041 Uiso 1 1 calc R
C50 C 0.6394(4) -0.0875(3) 0.0368(3) 0.0190(10) Uani 1 1 d .
C51 C 0.5860(3) -0.0753(3) 0.1009(2) 0.0171(10) Uani 1 1 d .
C52 C 0.4653(3) -0.1058(3) 0.0717(2) 0.0163(10) Uani 1 1 d .
C53 C 0.5551(3) 0.1355(3) 0.0095(2) 0.0156(10) Uani 1 1 d .
C54 C 0.4476(4) 0.1238(3) 0.0323(3) 0.0166(10) Uani 1 1 d .
C55 C 0.7665(3) -0.0675(3) 0.0421(3) 0.0282(12) Uani 1 1 d .
H55A H 0.7955 -0.0156 0.0782 0.042 Uiso 1 1 calc R
H55B H 0.7749 -0.0540 -0.0120 0.042 Uiso 1 1 calc R
H55C H 0.8120 -0.1199 0.0635 0.042 Uiso 1 1 calc R
C56 C 0.6461(4) -0.0411(3) 0.1847(2) 0.0272(12) Uani 1 1 d .
H56A H 0.6756 -0.0918 0.2196 0.041 Uiso 1 1 calc R
H56B H 0.5902 -0.0092 0.2063 0.041 Uiso 1 1 calc R
H56C H 0.7119 0.0002 0.1829 0.041 Uiso 1 1 calc R
C57 C 0.3772(4) -0.1072(3) 0.1204(3) 0.0238(11) Uani 1 1 d .
H57A H 0.2977 -0.1081 0.0837 0.036 Uiso 1 1 calc R
H57B H 0.3901 -0.0534 0.1553 0.036 Uiso 1 1 calc R
H57C H 0.3865 -0.1610 0.1540 0.036 Uiso 1 1 calc R
C58 C 0.6672(4) 0.1770(3) 0.0616(3) 0.0270(12) Uani 1 1 d .
H58A H 0.7333 0.1547 0.0443 0.040 Uiso 1 1 calc R
H58B H 0.6757 0.1608 0.1182 0.040 Uiso 1 1 calc R
H58C H 0.6660 0.2425 0.0566 0.040 Uiso 1 1 calc R
C59 C 0.4286(4) 0.1484(3) 0.1117(3) 0.0312(12) Uani 1 1 d .
H59A H 0.5028 0.1456 0.1543 0.047 Uiso 1 1 calc R
H59B H 0.3702 0.1062 0.1239 0.047 Uiso 1 1 calc R
H59C H 0.4002 0.2095 0.1093 0.047 Uiso 1 1 calc R
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
N1 Fe1 S2 114.19(12) . .
N1 Fe1 S1 114.17(13) . .
S2 Fe1 S1 104.03(5) . .
N1 Fe1 S3 115.05(12) . .
S2 Fe1 S3 104.74(5) . .
S1 Fe1 S3 103.35(5) . .
N1 Fe1 Fe4 144.09(12) . .
S2 Fe1 Fe4 53.35(3) . .
S1 Fe1 Fe4 101.74(4) . .
S3 Fe1 Fe4 53.02(3) . .
N1 Fe1 Fe2 144.15(12) . .
S2 Fe1 Fe2 53.35(3) . .
S1 Fe1 Fe2 52.76(3) . .
S3 Fe1 Fe2 100.79(4) . .
Fe4 Fe1 Fe2 61.20(2) . .
N1 Fe1 Fe3 145.12(12) . .
S2 Fe1 Fe3 100.68(4) . .
S1 Fe1 Fe3 52.61(3) . .
S3 Fe1 Fe3 53.02(3) . .
Fe4 Fe1 Fe3 60.71(2) . .
Fe2 Fe1 Fe3 59.46(2) . .
Fe2 S1 Fe3 73.74(4) . .
Fe2 S1 Fe1 73.93(4) . .
Fe3 S1 Fe1 74.50(4) . .
O1 N1 Fe1 179.1(3) . .
N2 Fe2 S1 112.44(13) . .
N2 Fe2 S2 117.54(12) . .
S1 Fe2 S2 104.34(4) . .
N2 Fe2 S4 113.24(12) . .
S1 Fe2 S4 105.12(5) . .
S2 Fe2 S4 102.90(5) . .
N2 Fe2 Fe3 140.95(12) . .
S1 Fe2 Fe3 53.26(4) . .
S2 Fe2 Fe3 101.52(4) . .
S4 Fe2 Fe3 53.54(3) . .
N2 Fe2 Fe1 145.95(12) . .
S1 Fe2 Fe1 53.30(3) . .
S2 Fe2 Fe1 53.14(3) . .
S4 Fe2 Fe1 100.74(4) . .
Fe3 Fe2 Fe1 60.68(2) . .
N2 Fe2 Fe4 146.97(12) . .
S1 Fe2 Fe4 100.52(4) . .
S2 Fe2 Fe4 52.45(3) . .
S4 Fe2 Fe4 52.97(3) . .
Fe3 Fe2 Fe4 60.45(2) . .
Fe1 Fe2 Fe4 59.20(2) . .
Fe4 S2 Fe1 73.28(4) . .
Fe4 S2 Fe2 74.89(4) . .
Fe1 S2 Fe2 73.52(4) . .
O2 N2 Fe2 176.7(3) . .
N3 Fe3 S1 113.11(13) . .
N3 Fe3 S3 116.65(12) . .
S1 Fe3 S3 103.57(5) . .
N3 Fe3 S4 114.08(12) . .
S1 Fe3 S4 104.90(5) . .
S3 Fe3 S4 103.18(5) . .
N3 Fe3 Fe2 142.27(12) . .
S1 Fe3 Fe2 53.00(3) . .
S3 Fe3 Fe2 101.07(4) . .
S4 Fe3 Fe2 53.58(3) . .
N3 Fe3 Fe1 145.78(12) . .
S1 Fe3 Fe1 52.89(3) . .
S3 Fe3 Fe1 52.97(3) . .
S4 Fe3 Fe1 100.10(4) . .
Fe2 Fe3 Fe1 59.86(2) . .
N3 Fe3 Fe4 146.32(13) . .
S1 Fe3 Fe4 100.57(4) . .
S3 Fe3 Fe4 52.29(3) . .
S4 Fe3 Fe4 53.11(3) . .
Fe2 Fe3 Fe4 60.75(2) . .
Fe1 Fe3 Fe4 59.04(2) . .
Fe4 S3 Fe1 73.32(4) . .
Fe4 S3 Fe3 74.76(4) . .
Fe1 S3 Fe3 74.01(4) . .
O3 N3 Fe3 178.1(4) . .
N4 Fe4 S3 112.96(12) . .
N4 Fe4 S2 112.29(13) . .
S3 Fe4 S2 105.36(5) . .
N4 Fe4 S4 118.59(12) . .
S3 Fe4 S4 103.47(5) . .
S2 Fe4 S4 102.79(5) . .
N4 Fe4 Fe1 140.58(12) . .
S3 Fe4 Fe1 53.66(3) . .
S2 Fe4 Fe1 53.36(3) . .
S4 Fe4 Fe1 100.81(4) . .
N4 Fe4 Fe3 147.31(12) . .
S3 Fe4 Fe3 52.95(3) . .
S2 Fe4 Fe3 100.32(4) . .
S4 Fe4 Fe3 52.75(3) . .
Fe1 Fe4 Fe3 60.25(2) . .
N4 Fe4 Fe2 146.89(12) . .
S3 Fe4 Fe2 99.99(4) . .
S2 Fe4 Fe2 52.66(3) . .
S4 Fe4 Fe2 52.65(3) . .
Fe1 Fe4 Fe2 59.60(2) . .
Fe3 Fe4 Fe2 58.80(2) . .
Fe3 S4 Fe2 72.88(4) . .
Fe3 S4 Fe4 74.14(4) . .
Fe2 S4 Fe4 74.38(4) . .
O4 N4 Fe4 175.8(3) . .
N11 Fe11 S13 112.50(13) . .
N11 Fe11 S11 115.11(12) . .
S13 Fe11 S11 103.67(5) . .
N11 Fe11 S12 115.81(13) . .
S13 Fe11 S12 104.27(5) . .
S11 Fe11 S12 104.14(5) . .
N11 Fe11 Fe12 146.38(13) . .
S13 Fe11 Fe12 101.11(4) . .
S11 Fe11 Fe12 52.88(4) . .
S12 Fe11 Fe12 53.20(3) . .
N11 Fe11 Fe14 143.93(12) . .
S13 Fe11 Fe14 53.14(4) . .
S11 Fe11 Fe14 100.89(4) . .
S12 Fe11 Fe14 53.12(3) . .
Fe12 Fe11 Fe14 60.53(2) . .
N11 Fe11 Fe13 142.78(13) . .
S13 Fe11 Fe13 52.73(3) . .
S11 Fe11 Fe13 52.90(3) . .
S12 Fe11 Fe13 101.38(4) . .
Fe12 Fe11 Fe13 60.66(2) . .
Fe14 Fe11 Fe13 60.50(2) . .
Fe12 S11 Fe13 74.96(4) . .
Fe12 S11 Fe11 73.84(4) . .
Fe13 S11 Fe11 74.01(4) . .
O11 N11 Fe11 177.9(3) . .
N12 Fe12 S11 110.61(13) . .
N12 Fe12 S12 115.37(12) . .
S11 Fe12 S12 104.63(5) . .
N12 Fe12 S14 117.65(13) . .
S11 Fe12 S14 103.40(5) . .
S12 Fe12 S14 103.75(5) . .
N12 Fe12 Fe11 141.76(12) . .
S11 Fe12 Fe11 53.27(3) . .
S12 Fe12 Fe11 53.31(4) . .
S14 Fe12 Fe11 100.46(4) . .
N12 Fe12 Fe14 148.81(12) . .
S11 Fe12 Fe14 100.56(4) . .
S12 Fe12 Fe14 52.81(3) . .
S14 Fe12 Fe14 53.07(3) . .
Fe11 Fe12 Fe14 59.75(2) . .
N12 Fe12 Fe13 143.59(12) . .
S11 Fe12 Fe13 52.62(3) . .
S12 Fe12 Fe13 100.79(4) . .
S14 Fe12 Fe13 52.91(4) . .
Fe11 Fe12 Fe13 59.83(2) . .
Fe14 Fe12 Fe13 59.97(2) . .
Fe14 S12 Fe12 74.29(4) . .
Fe14 S12 Fe11 73.56(4) . .
Fe12 S12 Fe11 73.48(4) . .
O12 N12 Fe12 175.8(3) . .
N13 Fe13 S13 113.99(13) . .
N13 Fe13 S11 114.34(12) . .
S13 Fe13 S11 103.95(5) . .
N13 Fe13 S14 115.96(13) . .
S13 Fe13 S14 103.80(5) . .
S11 Fe13 S14 103.34(5) . .
N13 Fe13 Fe11 143.73(13) . .
S13 Fe13 Fe11 52.84(3) . .
S11 Fe13 Fe11 53.08(3) . .
S14 Fe13 Fe11 100.31(4) . .
N13 Fe13 Fe14 145.35(12) . .
S13 Fe13 Fe14 52.77(4) . .
S11 Fe13 Fe14 100.30(4) . .
S14 Fe13 Fe14 53.05(3) . .
Fe11 Fe13 Fe14 59.60(2) . .
N13 Fe13 Fe12 145.73(13) . .
S13 Fe13 Fe12 100.26(4) . .
S11 Fe13 Fe12 52.42(4) . .
S14 Fe13 Fe12 53.05(3) . .
Fe11 Fe13 Fe12 59.51(2) . .
Fe14 Fe13 Fe12 59.84(2) . .
Fe13 S13 Fe11 74.43(4) . .
Fe13 S13 Fe14 74.82(4) . .
Fe11 S13 Fe14 73.97(4) . .
O13 N13 Fe13 179.1(3) . .
N14 Fe14 S13 113.89(13) . .
N14 Fe14 S12 112.15(12) . .
S13 Fe14 S12 104.23(5) . .
N14 Fe14 S14 117.76(12) . .
S13 Fe14 S14 103.45(5) . .
S12 Fe14 S14 103.96(5) . .
N14 Fe14 Fe11 141.70(12) . .
S13 Fe14 Fe11 52.89(3) . .
S12 Fe14 Fe11 53.32(3) . .
S14 Fe14 Fe11 100.54(4) . .
N14 Fe14 Fe12 145.69(13) . .
S13 Fe14 Fe12 100.27(4) . .
S12 Fe14 Fe12 52.90(3) . .
S14 Fe14 Fe12 53.20(3) . .
Fe11 Fe14 Fe12 59.72(2) . .
N14 Fe14 Fe13 146.71(12) . .
S13 Fe14 Fe13 52.41(3) . .
S12 Fe14 Fe13 101.04(4) . .
S14 Fe14 Fe13 53.04(3) . .
Fe11 Fe14 Fe13 59.89(2) . .
Fe12 Fe14 Fe13 60.19(2) . .
Fe13 S14 Fe14 73.92(4) . .
Fe13 S14 Fe12 74.04(4) . .
Fe14 S14 Fe12 73.73(4) . .
O14 N14 Fe14 176.8(3) . .
C23 Fe20 C34 178.20(17) . .
C23 Fe20 C22 39.99(15) . .
C34 Fe20 C22 141.67(16) . .
C23 Fe20 C24 40.11(15) . .
C34 Fe20 C24 138.49(16) . .
C22 Fe20 C24 66.84(16) . .
C23 Fe20 C33 141.58(17) . .
C34 Fe20 C33 39.87(15) . .
C22 Fe20 C33 113.72(16) . .
C24 Fe20 C33 177.91(17) . .
C23 Fe20 C30 138.19(16) . .
C34 Fe20 C30 40.17(14) . .
C22 Fe20 C30 177.82(16) . .
C24 Fe20 C30 112.48(16) . .
C33 Fe20 C30 67.03(16) . .
C23 Fe20 C32 113.53(16) . .
C34 Fe20 C32 66.97(16) . .
C22 Fe20 C32 112.20(15) . .
C24 Fe20 C32 142.23(17) . .
C33 Fe20 C32 39.70(15) . .
C30 Fe20 C32 66.95(15) . .
C23 Fe20 C20 67.18(16) . .
C34 Fe20 C20 112.40(16) . .
C22 Fe20 C20 66.68(15) . .
C24 Fe20 C20 39.76(15) . .
C33 Fe20 C20 138.34(17) . .
C30 Fe20 C20 114.25(16) . .
C32 Fe20 C20 177.53(18) . .
C23 Fe20 C31 112.15(16) . .
C34 Fe20 C31 67.02(16) . .
C22 Fe20 C31 138.27(16) . .
C24 Fe20 C31 114.38(16) . .
C33 Fe20 C31 66.66(16) . .
C30 Fe20 C31 39.84(15) . .
C32 Fe20 C31 39.68(15) . .
C20 Fe20 C31 142.58(16) . .
C23 Fe20 C21 66.95(16) . .
C34 Fe20 C21 113.93(16) . .
C22 Fe20 C21 39.69(15) . .
C24 Fe20 C21 66.47(16) . .
C33 Fe20 C21 112.55(16) . .
C30 Fe20 C21 142.23(16) . .
C32 Fe20 C21 138.34(16) . .
C20 Fe20 C21 39.43(15) . .
C31 Fe20 C21 177.66(16) . .
C21 C20 C24 107.9(4) . .
C21 C20 C25 125.9(4) . .
C24 C20 C25 126.2(4) . .
C21 C20 Fe20 70.5(2) . .
C24 C20 Fe20 69.6(2) . .
C25 C20 Fe20 126.2(3) . .
C20 C21 C22 108.0(4) . .
C20 C21 C26 126.6(4) . .
C22 C21 C26 125.4(4) . .
C20 C21 Fe20 70.1(2) . .
C22 C21 Fe20 69.2(2) . .
C26 C21 Fe20 127.7(3) . .
C23 C22 C21 108.3(4) . .
C23 C22 C27 127.3(4) . .
C21 C22 C27 124.4(4) . .
C23 C22 Fe20 69.5(2) . .
C21 C22 Fe20 71.1(2) . .
C27 C22 Fe20 126.6(3) . .
C22 C23 C24 107.7(3) . .
C22 C23 C28 126.6(4) . .
C24 C23 C28 125.6(4) . .
C22 C23 Fe20 70.6(2) . .
C24 C23 Fe20 70.7(2) . .
C28 C23 Fe20 125.2(3) . .
C20 C24 C23 108.1(4) . .
C20 C24 C29 126.4(4) . .
C23 C24 C29 125.4(4) . .
C20 C24 Fe20 70.6(2) . .
C23 C24 Fe20 69.2(2) . .
C29 C24 Fe20 127.5(3) . .
C31 C30 C34 107.6(3) . .
C31 C30 C35 125.5(4) . .
C34 C30 C35 126.8(4) . .
C31 C30 Fe20 70.7(2) . .
C34 C30 Fe20 69.3(2) . .
C35 C30 Fe20 126.9(3) . .
C32 C31 C30 108.0(4) . .
C32 C31 C36 126.6(4) . .
C30 C31 C36 125.4(4) . .
C32 C31 Fe20 69.9(2) . .
C30 C31 Fe20 69.5(2) . .
C36 C31 Fe20 127.5(3) . .
C33 C32 C31 108.0(4) . .
C33 C32 C37 125.7(4) . .
C31 C32 C37 126.3(4) . .
C33 C32 Fe20 69.8(2) . .
C31 C32 Fe20 70.4(2) . .
C37 C32 Fe20 126.2(3) . .
C34 C33 C32 108.3(4) . .
C34 C33 C38 125.8(4) . .
C32 C33 C38 125.8(4) . .
C34 C33 Fe20 69.6(2) . .
C32 C33 Fe20 70.5(2) . .
C38 C33 Fe20 128.1(3) . .
C33 C34 C30 108.1(3) . .
C33 C34 C39 125.4(4) . .
C30 C34 C39 126.4(4) . .
C33 C34 Fe20 70.5(2) . .
C30 C34 Fe20 70.5(2) . .
C39 C34 Fe20 125.4(3) . .
C41 Fe40 C41 180.0(2) . 2_565
C41 Fe40 C40 39.90(15) . .
C41 Fe40 C40 140.10(15) 2_565 .
C41 Fe40 C40 140.10(15) . 2_565
C41 Fe40 C40 39.90(15) 2_565 2_565
C40 Fe40 C40 180.0(2) . 2_565
C41 Fe40 C42 39.90(15) . .
C41 Fe40 C42 140.10(15) 2_565 .
C40 Fe40 C42 66.90(15) . .
C40 Fe40 C42 113.10(15) 2_565 .
C41 Fe40 C42 140.10(15) . 2_565
C41 Fe40 C42 39.90(15) 2_565 2_565
C40 Fe40 C42 113.10(15) . 2_565
C40 Fe40 C42 66.90(15) 2_565 2_565
C42 Fe40 C42 180.00(18) . 2_565
C41 Fe40 C43 66.78(17) . .
C41 Fe40 C43 113.22(17) 2_565 .
C40 Fe40 C43 66.69(16) . .
C40 Fe40 C43 113.31(16) 2_565 .
C42 Fe40 C43 39.68(16) . .
C42 Fe40 C43 140.32(16) 2_565 .
C41 Fe40 C43 113.22(17) . 2_565
C41 Fe40 C43 66.78(17) 2_565 2_565
C40 Fe40 C43 113.31(16) . 2_565
C40 Fe40 C43 66.69(16) 2_565 2_565
C42 Fe40 C43 140.32(16) . 2_565
C42 Fe40 C43 39.68(16) 2_565 2_565
C43 Fe40 C43 180.0(2) . 2_565
C41 Fe40 C44 113.27(17) . 2_565
C41 Fe40 C44 66.73(17) 2_565 2_565
C40 Fe40 C44 140.40(16) . 2_565
C40 Fe40 C44 39.60(16) 2_565 2_565
C42 Fe40 C44 113.30(16) . 2_565
C42 Fe40 C44 66.70(16) 2_565 2_565
C43 Fe40 C44 140.30(15) . 2_565
C43 Fe40 C44 39.70(15) 2_565 2_565
C41 Fe40 C44 66.73(17) . .
C41 Fe40 C44 113.27(17) 2_565 .
C40 Fe40 C44 39.60(16) . .
C40 Fe40 C44 140.40(16) 2_565 .
C42 Fe40 C44 66.70(16) . .
C42 Fe40 C44 113.30(16) 2_565 .
C43 Fe40 C44 39.70(15) . .
C43 Fe40 C44 140.30(15) 2_565 .
C44 Fe40 C44 180.0(2) 2_565 .
C53 Fe41 C53 180.0(2) 2_655 .
C53 Fe41 C54 139.83(15) 2_655 .
C53 Fe41 C54 40.17(15) . .
C53 Fe41 C54 40.17(15) 2_655 2_655
C53 Fe41 C54 139.83(15) . 2_655
C54 Fe41 C54 180.0(2) . 2_655
C53 Fe41 C52 39.51(15) 2_655 .
C53 Fe41 C52 140.49(15) . .
C54 Fe41 C52 112.98(16) . .
C54 Fe41 C52 67.02(16) 2_655 .
C53 Fe41 C52 140.49(15) 2_655 2_655
C53 Fe41 C52 39.51(15) . 2_655
C54 Fe41 C52 67.02(16) . 2_655
C54 Fe41 C52 112.98(16) 2_655 2_655
C52 Fe41 C52 180.0(2) . 2_655
C53 Fe41 C50 113.24(16) 2_655 2_655
C53 Fe41 C50 66.76(16) . 2_655
C54 Fe41 C50 39.91(15) . 2_655
C54 Fe41 C50 140.09(15) 2_655 2_655
C52 Fe41 C50 113.45(16) . 2_655
C52 Fe41 C50 66.55(16) 2_655 2_655
C53 Fe41 C50 66.76(16) 2_655 .
C53 Fe41 C50 113.24(16) . .
C54 Fe41 C50 140.09(15) . .
C54 Fe41 C50 39.91(15) 2_655 .
C52 Fe41 C50 66.55(16) . .
C52 Fe41 C50 113.45(16) 2_655 .
C50 Fe41 C50 180.00(18) 2_655 .
C53 Fe41 C51 66.87(15) 2_655 .
C53 Fe41 C51 113.13(15) . .
C54 Fe41 C51 112.88(16) . .
C54 Fe41 C51 67.12(16) 2_655 .
C52 Fe41 C51 39.96(15) . .
C52 Fe41 C51 140.04(15) 2_655 .
C50 Fe41 C51 140.46(15) 2_655 .
C50 Fe41 C51 39.54(15) . .
C53 Fe41 C51 113.13(15) 2_655 2_655
C53 Fe41 C51 66.87(15) . 2_655
C54 Fe41 C51 67.12(16) . 2_655
C54 Fe41 C51 112.88(16) 2_655 2_655
C52 Fe41 C51 140.04(15) . 2_655
C52 Fe41 C51 39.96(15) 2_655 2_655
C50 Fe41 C51 39.54(15) 2_655 2_655
C50 Fe41 C51 140.46(15) . 2_655
C51 Fe41 C51 180.0(3) . 2_655
C44 C40 C41 108.1(3) . .
C44 C40 C45 125.7(4) . .
C41 C40 C45 126.2(4) . .
C44 C40 Fe40 70.6(2) . .
C41 C40 Fe40 69.9(2) . .
C45 C40 Fe40 125.4(3) . .
C40 C41 C42 108.0(4) . .
C40 C41 C46 125.5(4) . .
C42 C41 C46 126.4(4) . .
C40 C41 Fe40 70.2(2) . .
C42 C41 Fe40 70.3(2) . .
C46 C41 Fe40 127.7(3) . .
C43 C42 C41 107.9(4) . .
C43 C42 C47 126.3(4) . .
C41 C42 C47 125.8(4) . .
C43 C42 Fe40 70.4(2) . .
C41 C42 Fe40 69.8(2) . .
C47 C42 Fe40 125.5(3) . .
C42 C43 C44 108.0(4) . .
C42 C43 C48 126.7(4) . .
C44 C43 C48 125.2(4) . .
C42 C43 Fe40 69.9(2) . .
C44 C43 Fe40 70.2(2) . .
C48 C43 Fe40 127.9(3) . .
C40 C44 C43 108.0(4) . .
C40 C44 C49 126.2(4) . .
C43 C44 C49 125.8(4) . .
C40 C44 Fe40 69.8(2) . .
C43 C44 Fe40 70.1(2) . .
C49 C44 Fe40 127.7(3) . .
C51 C50 C54 108.6(3) . 2_655
C51 C50 C55 125.4(4) . .
C54 C50 C55 126.0(4) 2_655 .
C51 C50 Fe41 70.2(2) . .
C54 C50 Fe41 69.4(2) 2_655 .
C55 C50 Fe41 127.3(3) . .
C50 C51 C52 107.5(4) . .
C50 C51 C56 126.3(4) . .
C52 C51 C56 126.1(4) . .
C50 C51 Fe41 70.2(2) . .
C52 C51 Fe41 69.7(2) . .
C56 C51 Fe41 127.6(3) . .
C53 C52 C51 108.3(4) 2_655 .
C53 C52 C57 126.4(4) 2_655 .
C51 C52 C57 125.3(4) . .
C53 C52 Fe41 69.9(2) 2_655 .
C51 C52 Fe41 70.3(2) . .
C57 C52 Fe41 126.4(3) . .
C52 C53 C54 108.4(4) 2_655 .
C52 C53 C58 126.1(4) 2_655 .
C54 C53 C58 125.4(4) . .
C52 C53 Fe41 70.6(2) 2_655 .
C54 C53 Fe41 69.9(2) . .
C58 C53 Fe41 127.9(3) . .
C50 C54 C53 107.2(3) 2_655 .
C50 C54 C59 126.2(4) 2_655 .
C53 C54 C59 126.5(4) . .
C50 C54 Fe41 70.6(2) 2_655 .
C53 C54 Fe41 69.9(2) . .
C59 C54 Fe41 126.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.654(4) .
Fe1 S2 2.2276(12) .
Fe1 S1 2.2278(12) .
Fe1 S3 2.2357(13) .
Fe1 Fe4 2.6588(9) .
Fe1 Fe2 2.6698(8) .
Fe1 Fe3 2.6920(8) .
S1 Fe2 2.2120(12) .
S1 Fe3 2.2197(13) .
O1 N1 1.192(4) .
Fe2 N2 1.660(4) .
Fe2 S2 2.2338(12) .
Fe2 S4 2.2390(13) .
Fe2 Fe3 2.6591(9) .
Fe2 Fe4 2.7124(9) .
S2 Fe4 2.2274(13) .
O2 N2 1.185(4) .
Fe3 N3 1.658(4) .
Fe3 S3 2.2371(12) .
Fe3 S4 2.2380(12) .
Fe3 Fe4 2.7043(9) .
S3 Fe4 2.2174(12) .
N3 O3 1.183(4) .
Fe4 N4 1.665(4) .
Fe4 S4 2.2485(12) .
O4 N4 1.176(4) .
Fe11 N11 1.664(4) .
Fe11 S13 2.2184(12) .
Fe11 S11 2.2301(13) .
Fe11 S12 2.2355(13) .
Fe11 Fe12 2.6726(9) .
Fe11 Fe14 2.6734(9) .
Fe11 Fe13 2.6814(9) .
S11 Fe12 2.2188(13) .
S11 Fe13 2.2248(12) .
O11 N11 1.180(4) .
Fe12 N12 1.664(4) .
Fe12 S12 2.2322(13) .
Fe12 S14 2.2475(12) .
Fe12 Fe14 2.6943(9) .
Fe12 Fe13 2.7038(9) .
S12 Fe14 2.2296(12) .
O12 N12 1.175(4) .
Fe13 N13 1.655(4) .
Fe13 S13 2.2150(13) .
Fe13 S14 2.2433(13) .
Fe13 Fe14 2.6978(9) .
S13 Fe14 2.2255(13) .
O13 N13 1.189(4) .
Fe14 N14 1.665(4) .
Fe14 S14 2.2437(13) .
O14 N14 1.179(4) .
Fe20 C23 2.072(4) .
Fe20 C34 2.078(4) .
Fe20 C22 2.086(4) .
Fe20 C24 2.091(4) .
Fe20 C33 2.091(4) .
Fe20 C30 2.094(4) .
Fe20 C32 2.101(4) .
Fe20 C20 2.104(4) .
Fe20 C31 2.109(4) .
Fe20 C21 2.110(4) .
C20 C21 1.422(6) .
C20 C24 1.426(5) .
C20 C25 1.504(5) .
C21 C22 1.425(5) .
C21 C26 1.493(5) .
C22 C23 1.422(5) .
C22 C27 1.499(5) .
C23 C24 1.427(6) .
C23 C28 1.498(5) .
C24 C29 1.494(6) .
C30 C31 1.432(5) .
C30 C34 1.433(5) .
C30 C35 1.484(5) .
C31 C32 1.429(5) .
C31 C36 1.499(5) .
C32 C33 1.423(5) .
C32 C37 1.498(5) .
C33 C34 1.421(5) .
C33 C38 1.502(5) .
C34 C39 1.489(5) .
Fe40 C41 2.089(4) .
Fe40 C41 2.089(4) 2_565
Fe40 C40 2.094(4) .
Fe40 C40 2.094(4) 2_565
Fe40 C42 2.097(4) .
Fe40 C42 2.097(4) 2_565
Fe40 C43 2.104(4) .
Fe40 C43 2.104(4) 2_565
Fe40 C44 2.106(4) 2_565
Fe40 C44 2.106(4) .
Fe41 C53 2.088(4) 2_655
Fe41 C53 2.088(4) .
Fe41 C54 2.088(4) .
Fe41 C54 2.088(4) 2_655
Fe41 C52 2.097(4) .
Fe41 C52 2.097(4) 2_655
Fe41 C50 2.104(4) 2_655
Fe41 C50 2.104(4) .
Fe41 C51 2.105(4) .
Fe41 C51 2.105(4) 2_655
C40 C44 1.423(6) .
C40 C41 1.427(5) .
C40 C45 1.505(5) .
C41 C42 1.429(6) .
C41 C46 1.492(6) .
C42 C43 1.426(6) .
C42 C47 1.498(5) .
C43 C44 1.429(5) .
C43 C48 1.504(6) .
C44 C49 1.496(6) .
C50 C51 1.424(6) .
C50 C54 1.431(5) 2_655
C50 C55 1.502(5) .
C51 C52 1.436(5) .
C51 C56 1.499(5) .
C52 C53 1.415(5) 2_655
C52 C57 1.505(5) .
C53 C52 1.415(5) 2_655
C53 C54 1.434(5) .
C53 C58 1.493(5) .
C54 C50 1.431(5) 2_655
C54 C59 1.488(6) .
