#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:55:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179431 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/28/4332892.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332892
loop_
_publ_author_name
'Aguirre de Carcer, Inigo'
'DiPasquale, Antonio'
'Rheingold, Arnold L.'
'Heinekey, D. Michael'
_publ_section_title
;
 Active-Site Models for Iron Hydrogenases:  Reduction Chemistry of
 Dinuclear Iron Complexes
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8000
_journal_page_last               8002
_journal_paper_doi               10.1021/ic0610381
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '2(C20 H30 Co), C18 H12 Fe4 O12 S4'
_chemical_formula_sum            'C58 H72 Co2 Fe4 O12 S4'
_chemical_formula_weight         1430.66
_chemical_name_common            hein01
_chemical_name_systematic
;
 hein01
;
_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                116.615(9)
_cell_angle_beta                 97.989(11)
_cell_angle_gamma                95.037(10)
_cell_formula_units_Z            2
_cell_length_a                   9.163(6)
_cell_length_b                   19.047(13)
_cell_length_c                   20.123(14)
_cell_measurement_reflns_used    6443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.43
_cell_volume                     3064(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31845
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.7344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         10761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0467
_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)+(0.0291P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                7450
_reflns_number_total             10761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0610381sup1.cif
_cod_data_source_block           hein01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332892
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
C1 C 0.2125(6) 0.4219(2) 0.3805(3) 0.0298(11) Uani 1 1 d .
C2 C -0.0527(5) 0.4842(3) 0.3980(3) 0.0317(12) Uani 1 1 d .
C3 C -0.0278(5) 0.3297(3) 0.3496(2) 0.0323(12) Uani 1 1 d .
C4 C -0.0098(5) 0.5082(3) 0.2258(3) 0.0363(13) Uani 1 1 d .
H4A H 0.0156 0.5670 0.2506 0.044 Uiso 1 1 calc R
H4B H -0.0019 0.4881 0.1720 0.044 Uiso 1 1 calc R
C5 C -0.1705(6) 0.4859(3) 0.2286(3) 0.0374(13) Uani 1 1 d .
H5A H -0.1790 0.5038 0.2821 0.045 Uiso 1 1 calc R
H5B H -0.2343 0.5142 0.2085 0.045 Uiso 1 1 calc R
C6 C -0.2276(5) 0.3977(2) 0.1836(2) 0.0322(12) Uani 1 1 d .
H6A H -0.2164 0.3802 0.1306 0.039 Uiso 1 1 calc R
H6B H -0.3359 0.3884 0.1831 0.039 Uiso 1 1 calc R
C7 C 0.3014(6) 0.3480(3) 0.2219(3) 0.0363(12) Uani 1 1 d .
C8 C 0.0907(5) 0.2361(3) 0.1834(3) 0.0335(12) Uani 1 1 d .
C9 C -0.0655(5) 0.2324(3) 0.0247(2) 0.0340(12) Uani 1 1 d .
H9A H -0.0404 0.1862 0.0314 0.041 Uiso 1 1 calc R
H9B H -0.1627 0.2434 0.0398 0.041 Uiso 1 1 calc R
C10 C -0.0766(5) 0.2137(3) -0.0575(2) 0.0312(11) Uani 1 1 d .
H10A H -0.0752 0.2640 -0.0608 0.037 Uiso 1 1 calc R
H10B H -0.1741 0.1793 -0.0870 0.037 Uiso 1 1 calc R
C11 C 0.0470(5) 0.1725(2) -0.0937(2) 0.0226(10) Uani 1 1 d .
H11A H 0.0138 0.1141 -0.1191 0.027 Uiso 1 1 calc R
H11B H 0.1364 0.1857 -0.0538 0.027 Uiso 1 1 calc R
C12 C 0.1072(5) 0.0293(2) -0.2464(2) 0.0253(11) Uani 1 1 d .
C13 C 0.3422(6) 0.1379(3) -0.2523(3) 0.0316(11) Uani 1 1 d .
C14 C 0.1131(5) 0.0391(3) -0.3693(3) 0.0274(11) Uani 1 1 d .
C15 C 0.0829(5) 0.1869(2) -0.3020(2) 0.0239(10) Uani 1 1 d .
C16 C -0.1910(5) 0.1224(2) -0.3581(3) 0.0230(10) Uani 1 1 d .
C17 C -0.1482(5) 0.2624(3) -0.2302(2) 0.0226(10) Uani 1 1 d .
C18 C -0.2080(5) 0.1045(3) -0.2384(2) 0.0263(11) Uani 1 1 d .
C19 C 0.2931(5) 0.2848(2) -0.5112(2) 0.0223(10) Uani 1 1 d .
C20 C 0.3020(5) 0.2299(3) -0.5871(2) 0.0290(11) Uani 1 1 d .
C21 C 0.4354(6) 0.2569(3) -0.6033(2) 0.0318(12) Uani 1 1 d .
C22 C 0.5103(5) 0.3275(3) -0.5378(2) 0.0260(11) Uani 1 1 d .
C23 C 0.4243(5) 0.3454(2) -0.4813(2) 0.0201(10) Uani 1 1 d .
C24 C 0.1700(5) 0.2814(3) -0.4710(3) 0.0338(12) Uani 1 1 d .
H24A H 0.2115 0.3021 -0.4168 0.051 Uiso 1 1 calc R
H24B H 0.1202 0.2260 -0.4921 0.051 Uiso 1 1 calc R
H24C H 0.0974 0.3138 -0.4775 0.051 Uiso 1 1 calc R
C25 C 0.1865(6) 0.1579(3) -0.6408(3) 0.0483(15) Uani 1 1 d .
H25A H 0.1134 0.1728 -0.6704 0.072 Uiso 1 1 calc R
H25B H 0.1355 0.1375 -0.6117 0.072 Uiso 1 1 calc R
H25C H 0.2356 0.1165 -0.6751 0.072 Uiso 1 1 calc R
C26 C 0.4860(6) 0.2191(3) -0.6770(3) 0.0516(15) Uani 1 1 d .
H26A H 0.4443 0.2410 -0.7098 0.077 Uiso 1 1 calc R
H26B H 0.4514 0.1614 -0.7019 0.077 Uiso 1 1 calc R
H26C H 0.5954 0.2300 -0.6678 0.077 Uiso 1 1 calc R
C27 C 0.6544(5) 0.3762(3) -0.5314(3) 0.0421(13) Uani 1 1 d .
H27A H 0.7157 0.3413 -0.5637 0.063 Uiso 1 1 calc R
H27B H 0.7085 0.4030 -0.4786 0.063 Uiso 1 1 calc R
H27C H 0.6330 0.4162 -0.5479 0.063 Uiso 1 1 calc R
C28 C 0.4598(5) 0.4159(2) -0.4048(2) 0.0340(12) Uani 1 1 d .
H28A H 0.5682 0.4287 -0.3858 0.051 Uiso 1 1 calc R
H28B H 0.4102 0.4040 -0.3700 0.051 Uiso 1 1 calc R
H28C H 0.4244 0.4615 -0.4081 0.051 Uiso 1 1 calc R
C29 C 0.5448(5) 0.2211(2) -0.4185(2) 0.0218(10) Uani 1 1 d .
C30 C 0.6740(5) 0.2382(2) -0.4443(2) 0.0213(10) Uani 1 1 d .
C31 C 0.6631(5) 0.1776(2) -0.5204(2) 0.0206(10) Uani 1 1 d .
C32 C 0.5270(5) 0.1230(2) -0.5400(2) 0.0221(10) Uani 1 1 d .
C33 C 0.4554(5) 0.1497(2) -0.4778(2) 0.0246(10) Uani 1 1 d .
C34 C 0.5106(5) 0.2679(3) -0.3419(2) 0.0328(12) Uani 1 1 d .
H34A H 0.4023 0.2661 -0.3464 0.049 Uiso 1 1 calc R
H34B H 0.5603 0.3234 -0.3201 0.049 Uiso 1 1 calc R
H34C H 0.5467 0.2452 -0.3089 0.049 Uiso 1 1 calc R
C35 C 0.8039(5) 0.3048(3) -0.3996(2) 0.0316(11) Uani 1 1 d .
H35A H 0.7701 0.3500 -0.3606 0.047 Uiso 1 1 calc R
H35B H 0.8453 0.3215 -0.4336 0.047 Uiso 1 1 calc R
H35C H 0.8810 0.2865 -0.3753 0.047 Uiso 1 1 calc R
C36 C 0.7770(5) 0.1696(3) -0.5686(2) 0.0311(11) Uani 1 1 d .
H36A H 0.8516 0.1401 -0.5581 0.047 Uiso 1 1 calc R
H36B H 0.8263 0.2227 -0.5570 0.047 Uiso 1 1 calc R
H36C H 0.7278 0.1407 -0.6223 0.047 Uiso 1 1 calc R
C37 C 0.4761(5) 0.0484(2) -0.6119(3) 0.0369(12) Uani 1 1 d .
H37A H 0.5186 0.0049 -0.6074 0.055 Uiso 1 1 calc R
H37B H 0.5091 0.0552 -0.6532 0.055 Uiso 1 1 calc R
H37C H 0.3667 0.0356 -0.6228 0.055 Uiso 1 1 calc R
C38 C 0.3132(5) 0.1089(3) -0.4733(3) 0.0358(12) Uani 1 1 d .
H38A H 0.2417 0.0886 -0.5214 0.054 Uiso 1 1 calc R
H38B H 0.2710 0.1469 -0.4321 0.054 Uiso 1 1 calc R
H38C H 0.3335 0.0644 -0.4634 0.054 Uiso 1 1 calc R
C39 C -0.4457(5) 0.1219(2) 0.0485(2) 0.0236(10) Uani 1 1 d .
C40 C -0.4357(5) 0.0862(2) -0.0298(2) 0.0229(10) Uani 1 1 d .
C41 C -0.3289(5) 0.0333(2) -0.0404(2) 0.0199(10) Uani 1 1 d .
C42 C -0.2733(4) 0.0363(2) 0.0309(2) 0.0184(10) Uani 1 1 d .
C43 C -0.3442(5) 0.0914(2) 0.0858(2) 0.0218(10) Uani 1 1 d .
C44 C -0.5372(5) 0.1834(2) 0.0867(3) 0.0334(12) Uani 1 1 d .
H44A H -0.4749 0.2363 0.1111 0.050 Uiso 1 1 calc R
H44B H -0.5765 0.1734 0.1251 0.050 Uiso 1 1 calc R
H44C H -0.6205 0.1809 0.0490 0.050 Uiso 1 1 calc R
C45 C -0.5154(5) 0.1029(3) -0.0895(2) 0.0309(11) Uani 1 1 d .
H45A H -0.6117 0.1180 -0.0776 0.046 Uiso 1 1 calc R
H45B H -0.5324 0.0551 -0.1389 0.046 Uiso 1 1 calc R
H45C H -0.4545 0.1467 -0.0915 0.046 Uiso 1 1 calc R
C46 C -0.2797(5) -0.0144(2) -0.1131(2) 0.0267(11) Uani 1 1 d .
H46A H -0.1891 0.0155 -0.1151 0.040 Uiso 1 1 calc R
H46B H -0.3592 -0.0248 -0.1560 0.040 Uiso 1 1 calc R
H46C H -0.2585 -0.0651 -0.1159 0.040 Uiso 1 1 calc R
C47 C -0.1579(5) -0.0080(3) 0.0467(2) 0.0284(11) Uani 1 1 d .
H47A H -0.0602 0.0269 0.0677 0.043 Uiso 1 1 calc R
H47B H -0.1532 -0.0548 -0.0005 0.043 Uiso 1 1 calc R
H47C H -0.1847 -0.0250 0.0834 0.043 Uiso 1 1 calc R
C48 C -0.3160(5) 0.1161(3) 0.1688(2) 0.0326(12) Uani 1 1 d .
H48A H -0.2883 0.0717 0.1771 0.049 Uiso 1 1 calc R
H48B H -0.4068 0.1310 0.1884 0.049 Uiso 1 1 calc R
H48C H -0.2344 0.1618 0.1954 0.049 Uiso 1 1 calc R
C49 C 0.3390(5) 0.5589(2) -0.0210(2) 0.0199(10) Uani 1 1 d .
C50 C 0.2889(5) 0.4747(2) -0.0636(2) 0.0196(10) Uani 1 1 d .
C51 C 0.3925(5) 0.4432(2) -0.1111(2) 0.0176(9) Uani 1 1 d .
C52 C 0.2574(5) 0.6156(3) 0.0328(2) 0.0315(11) Uani 1 1 d .
H52A H 0.1741 0.6261 0.0043 0.047 Uiso 1 1 calc R
H52B H 0.3258 0.6656 0.0667 0.047 Uiso 1 1 calc R
H52C H 0.2187 0.5923 0.0629 0.047 Uiso 1 1 calc R
C53 C 0.1510(5) 0.4304(2) -0.0605(2) 0.0281(11) Uani 1 1 d .
H53A H 0.0669 0.4297 -0.0968 0.042 Uiso 1 1 calc R
H53B H 0.1302 0.4566 -0.0092 0.042 Uiso 1 1 calc R
H53C H 0.1646 0.3756 -0.0735 0.042 Uiso 1 1 calc R
C54 C 0.3834(5) 0.3580(2) -0.1675(2) 0.0280(11) Uani 1 1 d .
H54A H 0.3367 0.3236 -0.1492 0.042 Uiso 1 1 calc R
H54B H 0.4842 0.3469 -0.1742 0.042 Uiso 1 1 calc R
H54C H 0.3231 0.3477 -0.2162 0.042 Uiso 1 1 calc R
C55 C 0.4931(4) 0.4923(2) 0.0976(2) 0.0176(9) Uani 1 1 d .
C56 C 0.5287(5) 0.4209(2) 0.0417(2) 0.0220(10) Uani 1 1 d .
C57 C 0.3687(5) 0.4993(3) 0.1393(2) 0.0290(11) Uani 1 1 d .
H57A H 0.2845 0.4562 0.1070 0.044 Uiso 1 1 calc R
H57B H 0.3364 0.5508 0.1527 0.044 Uiso 1 1 calc R
H57C H 0.4030 0.4952 0.1856 0.044 Uiso 1 1 calc R
C58 C 0.4432(5) 0.3383(2) 0.0117(2) 0.0294(11) Uani 1 1 d .
H58A H 0.4893 0.3124 0.0397 0.044 Uiso 1 1 calc R
H58B H 0.4451 0.3074 -0.0423 0.044 Uiso 1 1 calc R
H58C H 0.3394 0.3413 0.0180 0.044 Uiso 1 1 calc R
O1 O 0.3301(4) 0.42885(18) 0.41268(19) 0.0451(9) Uani 1 1 d .
O2 O -0.0990(5) 0.5321(2) 0.44434(19) 0.0550(11) Uani 1 1 d .
O3 O -0.0656(4) 0.2780(2) 0.36182(19) 0.0479(10) Uani 1 1 d .
O4 O 0.4306(4) 0.3564(2) 0.2353(2) 0.0551(10) Uani 1 1 d .
O5 O 0.0838(4) 0.17010(18) 0.17143(19) 0.0511(10) Uani 1 1 d .
O6 O 0.0788(4) -0.02170(18) -0.23231(17) 0.0421(9) Uani 1 1 d .
O7 O 0.4688(4) 0.1583(2) -0.2398(2) 0.0517(10) Uani 1 1 d .
O8 O 0.0883(4) -0.00664(18) -0.43220(18) 0.0424(9) Uani 1 1 d .
O9 O 0.1235(3) 0.22323(16) -0.33286(15) 0.0278(7) Uani 1 1 d .
O10 O -0.2524(4) 0.09225(17) -0.41989(17) 0.0331(8) Uani 1 1 d .
O11 O -0.1807(3) 0.32419(17) -0.20922(16) 0.0329(8) Uani 1 1 d .
O12 O -0.2797(4) 0.06243(19) -0.22488(17) 0.0399(9) Uani 1 1 d .
S1 S 0.12882(13) 0.47125(6) 0.27023(6) 0.0259(3) Uani 1 1 d .
S2 S -0.13707(13) 0.33453(6) 0.21740(6) 0.0263(3) Uani 1 1 d .
S3 S 0.09696(12) 0.20280(6) -0.16316(6) 0.0202(2) Uani 1 1 d .
S4 S 0.07867(14) 0.31897(7) 0.08392(6) 0.0347(3) Uani 1 1 d .
Fe1 Fe 0.02805(7) 0.40777(3) 0.32988(3) 0.02219(16) Uani 1 1 d .
Fe2 Fe 0.10583(7) 0.33621(3) 0.20491(3) 0.02633(17) Uani 1 1 d .
Fe3 Fe 0.14528(7) 0.10792(3) -0.27132(3) 0.02183(16) Uani 1 1 d .
Fe4 Fe -0.09044(7) 0.16793(3) -0.26311(3) 0.01919(15) Uani 1 1 d .
Co1 Co 0.48332(6) 0.23529(3) -0.51272(3) 0.01613(14) Uani 1 1 d .
Co2 Co -0.5000 0.0000 0.0000 0.01462(18) Uani 1 2 d S
Co3 Co 0.5000 0.5000 0.0000 0.01295(18) Uani 1 2 d S
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'
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'
Co Co 0.3494 0.9721 '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
O1 C1 Fe1 178.1(4) . .
O2 C2 Fe1 176.0(4) . .
O3 C3 Fe1 179.3(5) . .
C5 C4 S1 115.9(3) . .
C5 C4 H4A 108.3 . .
S1 C4 H4A 108.3 . .
C5 C4 H4B 108.3 . .
S1 C4 H4B 108.3 . .
H4A C4 H4B 107.4 . .
C6 C5 C4 112.9(4) . .
C6 C5 H5A 109.0 . .
C4 C5 H5A 109.0 . .
C6 C5 H5B 109.0 . .
C4 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C5 C6 S2 116.2(3) . .
C5 C6 H6A 108.2 . .
S2 C6 H6A 108.2 . .
C5 C6 H6B 108.2 . .
S2 C6 H6B 108.2 . .
H6A C6 H6B 107.4 . .
O4 C7 Fe2 178.0(4) . .
O5 C8 Fe2 177.6(5) . .
C10 C9 S4 109.2(3) . .
C10 C9 H9A 109.8 . .
S4 C9 H9A 109.8 . .
C10 C9 H9B 109.8 . .
S4 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
C9 C10 C11 114.5(4) . .
C9 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
C9 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
C10 C11 S3 111.7(3) . .
C10 C11 H11A 109.3 . .
S3 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
S3 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
O6 C12 Fe3 177.8(4) . .
O7 C13 Fe3 179.0(4) . .
O8 C14 Fe3 177.6(4) . .
O9 C15 Fe4 139.1(3) . .
O9 C15 Fe3 140.2(3) . .
Fe4 C15 Fe3 80.50(16) . .
O10 C16 Fe4 178.2(4) . .
O11 C17 Fe4 177.7(4) . .
O12 C18 Fe4 177.4(4) . .
C20 C19 C23 107.1(4) . .
C20 C19 C24 126.8(4) . .
C23 C19 C24 126.1(4) . .
C20 C19 Co1 69.0(2) . .
C23 C19 Co1 69.3(2) . .
C24 C19 Co1 127.8(3) . .
C21 C20 C19 108.0(4) . .
C21 C20 C25 126.4(4) . .
C19 C20 C25 125.5(4) . .
C21 C20 Co1 69.7(3) . .
C19 C20 Co1 70.0(2) . .
C25 C20 Co1 127.5(3) . .
C22 C21 C20 108.2(4) . .
C22 C21 C26 125.9(5) . .
C20 C21 C26 125.9(5) . .
C22 C21 Co1 69.6(2) . .
C20 C21 Co1 69.5(2) . .
C26 C21 Co1 127.9(3) . .
C23 C22 C21 108.6(4) . .
C23 C22 C27 126.0(4) . .
C21 C22 C27 125.4(4) . .
C23 C22 Co1 70.2(2) . .
C21 C22 Co1 69.7(2) . .
C27 C22 Co1 127.6(3) . .
C22 C23 C19 108.1(4) . .
C22 C23 C28 126.1(4) . .
C19 C23 C28 125.8(4) . .
C22 C23 Co1 69.5(2) . .
C19 C23 Co1 69.5(2) . .
C28 C23 Co1 128.1(3) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C33 C29 C30 108.3(4) . .
C33 C29 C34 125.4(4) . .
C30 C29 C34 126.3(4) . .
C33 C29 Co1 70.1(2) . .
C30 C29 Co1 69.9(2) . .
C34 C29 Co1 127.2(3) . .
C29 C30 C31 107.8(4) . .
C29 C30 C35 127.2(4) . .
C31 C30 C35 125.0(4) . .
C29 C30 Co1 69.4(2) . .
C31 C30 Co1 69.4(2) . .
C35 C30 Co1 129.1(3) . .
C30 C31 C32 107.1(4) . .
C30 C31 C36 126.3(4) . .
C32 C31 C36 126.4(4) . .
C30 C31 Co1 69.7(2) . .
C32 C31 Co1 69.6(2) . .
C36 C31 Co1 128.9(3) . .
C33 C32 C31 108.7(4) . .
C33 C32 C37 125.8(4) . .
C31 C32 C37 125.4(4) . .
C33 C32 Co1 70.2(2) . .
C31 C32 Co1 69.3(2) . .
C37 C32 Co1 129.3(3) . .
C32 C33 C29 108.1(4) . .
C32 C33 C38 126.1(4) . .
C29 C33 C38 125.7(4) . .
C32 C33 Co1 69.8(2) . .
C29 C33 Co1 69.3(2) . .
C38 C33 Co1 128.4(3) . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C33 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C33 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C43 107.8(4) . .
C40 C39 C44 126.9(4) . .
C43 C39 C44 125.2(4) . .
C40 C39 Co2 69.5(2) . .
C43 C39 Co2 69.7(2) . .
C44 C39 Co2 129.0(3) . .
C39 C40 C41 107.6(4) . .
C39 C40 C45 126.8(4) . .
C41 C40 C45 125.5(4) . .
C39 C40 Co2 69.8(2) . .
C41 C40 Co2 69.1(2) . .
C45 C40 Co2 128.6(3) . .
C42 C41 C40 108.4(4) . .
C42 C41 C46 125.8(4) . .
C40 C41 C46 125.8(4) . .
C42 C41 Co2 69.7(2) . .
C40 C41 Co2 69.9(2) . .
C46 C41 Co2 127.9(3) . .
C43 C42 C41 107.8(4) . .
C43 C42 C47 125.4(4) . .
C41 C42 C47 126.8(4) . .
C43 C42 Co2 70.2(2) . .
C41 C42 Co2 69.4(2) . .
C47 C42 Co2 127.3(3) . .
C42 C43 C39 108.4(4) . .
C42 C43 C48 126.6(4) . .
C39 C43 C48 124.9(4) . .
C42 C43 Co2 69.3(2) . .
C39 C43 Co2 69.5(2) . .
C48 C43 Co2 128.5(3) . .
C39 C44 H44A 109.5 . .
C39 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C39 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C40 C45 H45A 109.5 . .
C40 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C40 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C42 C47 H47A 109.5 . .
C42 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C42 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C43 C48 H48A 109.5 . .
C43 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C43 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C56 C49 C50 109.2(4) 2_665 .
C56 C49 C52 126.2(4) 2_665 .
C50 C49 C52 124.4(4) . .
C56 C49 Co3 70.1(2) 2_665 .
C50 C49 Co3 70.0(2) . .
C52 C49 Co3 128.9(3) . .
C51 C50 C49 106.9(4) . .
C51 C50 C53 127.2(4) . .
C49 C50 C53 125.9(4) . .
C51 C50 Co3 69.4(2) . .
C49 C50 Co3 69.0(2) . .
C53 C50 Co3 128.6(3) . .
C50 C51 C55 108.7(3) . 2_665
C50 C51 C54 126.1(4) . .
C55 C51 C54 125.2(4) 2_665 .
C50 C51 Co3 70.0(2) . .
C55 C51 Co3 69.4(2) 2_665 .
C54 C51 Co3 127.9(3) . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C50 C53 H53A 109.5 . .
C50 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C50 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C51 107.3(4) . 2_665
C56 C55 C57 126.9(4) . .
C51 C55 C57 125.7(4) 2_665 .
C56 C55 Co3 69.7(2) . .
C51 C55 Co3 69.3(2) 2_665 .
C57 C55 Co3 129.8(3) . .
C49 C56 C55 108.0(3) 2_665 .
C49 C56 C58 125.9(4) 2_665 .
C55 C56 C58 126.1(4) . .
C49 C56 Co3 69.5(2) 2_665 .
C55 C56 Co3 69.5(2) . .
C58 C56 Co3 127.9(3) . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 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 . .
C4 S1 Fe1 112.67(17) . .
C4 S1 Fe2 111.45(15) . .
Fe1 S1 Fe2 66.87(6) . .
C6 S2 Fe2 111.80(16) . .
C6 S2 Fe1 112.02(15) . .
Fe2 S2 Fe1 66.80(5) . .
C11 S3 Fe4 113.64(15) . .
C11 S3 Fe3 117.54(14) . .
Fe4 S3 Fe3 68.05(6) . .
C9 S4 Fe2 107.34(14) . .
C3 Fe1 C1 90.4(2) . .
C3 Fe1 C2 98.8(2) . .
C1 Fe1 C2 102.8(2) . .
C3 Fe1 S1 158.87(15) . .
C1 Fe1 S1 87.05(14) . .
C2 Fe1 S1 102.23(15) . .
C3 Fe1 S2 84.93(16) . .
C1 Fe1 S2 145.39(15) . .
C2 Fe1 S2 111.80(16) . .
S1 Fe1 S2 85.35(7) . .
C3 Fe1 Fe2 102.52(16) . .
C1 Fe1 Fe2 91.57(15) . .
C2 Fe1 Fe2 154.16(13) . .
S1 Fe1 Fe2 56.64(5) . .
S2 Fe1 Fe2 56.44(6) . .
C8 Fe2 C7 91.3(2) . .
C8 Fe2 S2 90.48(16) . .
C7 Fe2 S2 164.51(16) . .
C8 Fe2 S1 162.02(16) . .
C7 Fe2 S1 88.13(15) . .
S2 Fe2 S1 85.45(5) . .
C8 Fe2 S4 97.75(15) . .
C7 Fe2 S4 95.51(16) . .
S2 Fe2 S4 99.49(5) . .
S1 Fe2 S4 100.20(5) . .
C8 Fe2 Fe1 106.94(15) . .
C7 Fe2 Fe1 108.11(16) . .
S2 Fe2 Fe1 56.76(4) . .
S1 Fe2 Fe1 56.49(3) . .
S4 Fe2 Fe1 144.97(5) . .
C14 Fe3 C13 100.5(2) . .
C14 Fe3 C12 91.91(19) . .
C13 Fe3 C12 108.5(2) . .
C14 Fe3 C15 87.18(18) . .
C13 Fe3 C15 98.78(19) . .
C12 Fe3 C15 152.4(2) . .
C14 Fe3 S3 157.35(15) . .
C13 Fe3 S3 98.42(15) . .
C12 Fe3 S3 93.86(14) . .
C15 Fe3 S3 77.65(13) . .
C14 Fe3 Fe4 101.40(15) . .
C13 Fe3 Fe4 139.68(15) . .
C12 Fe3 Fe4 104.16(15) . .
C15 Fe3 Fe4 49.32(13) . .
S3 Fe3 Fe4 55.95(4) . .
C16 Fe4 C17 98.97(18) . .
C16 Fe4 C18 92.71(19) . .
C17 Fe4 C18 109.3(2) . .
C16 Fe4 C15 86.75(19) . .
C17 Fe4 C15 100.36(18) . .
C18 Fe4 C15 150.06(19) . .
C16 Fe4 S3 160.09(14) . .
C17 Fe4 S3 96.48(14) . .
C18 Fe4 S3 93.97(14) . .
C15 Fe4 S3 78.16(14) . .
C16 Fe4 Fe3 104.26(14) . .
C17 Fe4 Fe3 140.20(14) . .
C18 Fe4 Fe3 101.49(15) . .
C15 Fe4 Fe3 50.17(13) . .
S3 Fe4 Fe3 56.00(5) . .
C20 Co1 C22 68.65(18) . .
C20 Co1 C21 40.74(18) . .
C22 Co1 C21 40.70(17) . .
C20 Co1 C29 142.90(19) . .
C22 Co1 C29 135.16(17) . .
C21 Co1 C29 175.47(18) . .
C20 Co1 C31 135.53(18) . .
C22 Co1 C31 113.78(17) . .
C21 Co1 C31 110.42(17) . .
C29 Co1 C31 68.68(16) . .
C20 Co1 C23 68.87(17) . .
C22 Co1 C23 40.30(16) . .
C21 Co1 C23 68.31(17) . .
C29 Co1 C23 109.55(16) . .
C31 Co1 C23 143.08(16) . .
C20 Co1 C32 110.11(17) . .
C22 Co1 C32 144.56(17) . .
C21 Co1 C32 114.48(18) . .
C29 Co1 C32 67.99(16) . .
C31 Co1 C32 41.05(15) . .
C23 Co1 C32 174.83(17) . .
C20 Co1 C30 175.80(18) . .
C22 Co1 C30 110.05(17) . .
C21 Co1 C30 135.78(19) . .
C29 Co1 C30 40.75(16) . .
C31 Co1 C30 40.88(16) . .
C23 Co1 C30 112.93(16) . .
C32 Co1 C30 68.46(16) . .
C20 Co1 C19 41.02(16) . .
C22 Co1 C19 68.62(17) . .
C21 Co1 C19 68.67(18) . .
C29 Co1 C19 112.59(17) . .
C31 Co1 C19 175.51(17) . .
C23 Co1 C19 41.12(15) . .
C32 Co1 C19 134.90(17) . .
C30 Co1 C19 142.73(17) . .
C20 Co1 C33 113.23(18) . .
C22 Co1 C33 174.90(18) . .
C21 Co1 C33 143.64(19) . .
C29 Co1 C33 40.62(15) . .
C31 Co1 C33 68.52(17) . .
C23 Co1 C33 135.24(17) . .
C32 Co1 C33 40.03(16) . .
C30 Co1 C33 68.43(17) . .
C19 Co1 C33 109.43(17) . .
C41 Co2 C41 180.0(2) . 2_455
C41 Co2 C42 40.93(15) . .
C41 Co2 C42 139.07(15) 2_455 .
C41 Co2 C42 139.07(15) . 2_455
C41 Co2 C42 40.93(15) 2_455 2_455
C42 Co2 C42 180.0 . 2_455
C41 Co2 C40 41.00(16) . .
C41 Co2 C40 139.00(16) 2_455 .
C42 Co2 C40 69.01(16) . .
C42 Co2 C40 110.99(16) 2_455 .
C41 Co2 C40 139.00(16) . 2_455
C41 Co2 C40 41.00(16) 2_455 2_455
C42 Co2 C40 110.99(16) . 2_455
C42 Co2 C40 69.01(16) 2_455 2_455
C40 Co2 C40 180.0(3) . 2_455
C41 Co2 C39 111.29(16) . 2_455
C41 Co2 C39 68.71(16) 2_455 2_455
C42 Co2 C39 111.19(16) . 2_455
C42 Co2 C39 68.81(16) 2_455 2_455
C40 Co2 C39 139.23(16) . 2_455
C40 Co2 C39 40.77(16) 2_455 2_455
C41 Co2 C39 68.71(16) . .
C41 Co2 C39 111.29(16) 2_455 .
C42 Co2 C39 68.81(16) . .
C42 Co2 C39 111.19(16) 2_455 .
C40 Co2 C39 40.77(16) . .
C40 Co2 C39 139.23(16) 2_455 .
C39 Co2 C39 180.0(3) 2_455 .
C41 Co2 C43 68.37(16) . .
C41 Co2 C43 111.63(16) 2_455 .
C42 Co2 C43 40.55(16) . .
C42 Co2 C43 139.45(16) 2_455 .
C40 Co2 C43 68.56(17) . .
C40 Co2 C43 111.44(17) 2_455 .
C39 Co2 C43 139.17(16) 2_455 .
C39 Co2 C43 40.83(16) . .
C41 Co2 C43 111.63(16) . 2_455
C41 Co2 C43 68.37(16) 2_455 2_455
C42 Co2 C43 139.45(16) . 2_455
C42 Co2 C43 40.55(16) 2_455 2_455
C40 Co2 C43 111.44(17) . 2_455
C40 Co2 C43 68.56(17) 2_455 2_455
C39 Co2 C43 40.83(16) 2_455 2_455
C39 Co2 C43 139.17(16) . 2_455
C43 Co2 C43 180.0(4) . 2_455
C49 Co3 C49 180.000(1) 2_665 .
C49 Co3 C51 111.76(16) 2_665 .
C49 Co3 C51 68.24(16) . .
C49 Co3 C51 68.24(16) 2_665 2_665
C49 Co3 C51 111.76(16) . 2_665
C51 Co3 C51 180.0(2) . 2_665
C49 Co3 C55 68.44(16) 2_665 .
C49 Co3 C55 111.56(16) . .
C51 Co3 C55 138.70(15) . .
C51 Co3 C55 41.30(15) 2_665 .
C49 Co3 C55 111.56(16) 2_665 2_665
C49 Co3 C55 68.44(16) . 2_665
C51 Co3 C55 41.30(15) . 2_665
C51 Co3 C55 138.70(15) 2_665 2_665
C55 Co3 C55 180.0(2) . 2_665
C49 Co3 C56 40.44(16) 2_665 .
C49 Co3 C56 139.56(16) . .
C51 Co3 C56 111.27(16) . .
C51 Co3 C56 68.73(16) 2_665 .
C55 Co3 C56 40.81(15) . .
C55 Co3 C56 139.19(15) 2_665 .
C49 Co3 C56 139.56(16) 2_665 2_665
C49 Co3 C56 40.44(16) . 2_665
C51 Co3 C56 68.73(16) . 2_665
C51 Co3 C56 111.27(16) 2_665 2_665
C55 Co3 C56 139.19(15) . 2_665
C55 Co3 C56 40.81(15) 2_665 2_665
C56 Co3 C56 180.00(18) . 2_665
C49 Co3 C50 139.04(15) 2_665 .
C49 Co3 C50 40.96(15) . .
C51 Co3 C50 40.56(16) . .
C51 Co3 C50 139.44(16) 2_665 .
C55 Co3 C50 110.85(16) . .
C55 Co3 C50 69.15(16) 2_665 .
C56 Co3 C50 111.11(16) . .
C56 Co3 C50 68.89(16) 2_665 .
C49 Co3 C50 40.96(15) 2_665 2_665
C49 Co3 C50 139.04(15) . 2_665
C51 Co3 C50 139.44(16) . 2_665
C51 Co3 C50 40.56(16) 2_665 2_665
C55 Co3 C50 69.15(16) . 2_665
C55 Co3 C50 110.85(16) 2_665 2_665
C56 Co3 C50 68.89(16) . 2_665
C56 Co3 C50 111.11(16) 2_665 2_665
C50 Co3 C50 180.0(2) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.142(5) .
C1 Fe1 1.778(5) .
C2 O2 1.138(5) .
C2 Fe1 1.798(5) .
C3 O3 1.154(5) .
C3 Fe1 1.755(5) .
C4 C5 1.513(7) .
C4 S1 1.820(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.506(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 S2 1.829(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O4 1.157(5) .
C7 Fe2 1.752(6) .
C8 O5 1.163(5) .
C8 Fe2 1.744(5) .
C9 C10 1.513(6) .
C9 S4 1.817(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.518(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 S3 1.829(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O6 1.148(5) .
C12 Fe3 1.800(5) .
C13 O7 1.146(5) .
C13 Fe3 1.777(5) .
C14 O8 1.145(5) .
C14 Fe3 1.774(5) .
C15 O9 1.186(4) .
C15 Fe4 1.940(4) .
C15 Fe3 1.964(4) .
C16 O10 1.142(5) .
C16 Fe4 1.771(5) .
C17 O11 1.141(5) .
C17 Fe4 1.776(5) .
C18 O12 1.141(5) .
C18 Fe4 1.823(4) .
C19 C20 1.433(6) .
C19 C23 1.440(5) .
C19 C24 1.490(6) .
C19 Co1 2.051(4) .
C20 C21 1.420(6) .
C20 C25 1.505(6) .
C20 Co1 2.038(4) .
C21 C22 1.419(6) .
C21 C26 1.492(6) .
C21 Co1 2.041(4) .
C22 C23 1.408(6) .
C22 C27 1.500(6) .
C22 Co1 2.039(4) .
C23 C28 1.487(5) .
C23 Co1 2.048(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C33 1.422(5) .
C29 C30 1.425(6) .
C29 C34 1.491(6) .
C29 Co1 2.043(4) .
C30 C31 1.430(5) .
C30 C35 1.500(5) .
C30 Co1 2.049(4) .
C31 C32 1.435(5) .
C31 C36 1.493(6) .
C31 Co1 2.045(4) .
C32 C33 1.404(6) .
C32 C37 1.479(5) .
C32 Co1 2.049(4) .
C33 C38 1.493(6) .
C33 Co1 2.053(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.430(6) .
C39 C43 1.434(6) .
C39 C44 1.486(6) .
C39 Co2 2.055(4) .
C40 C41 1.433(6) .
C40 C45 1.491(6) .
C40 Co2 2.051(4) .
C41 C42 1.429(5) .
C41 C46 1.494(5) .
C41 Co2 2.041(4) .
C42 C43 1.422(6) .
C42 C47 1.495(5) .
C42 Co2 2.045(4) .
C43 C48 1.495(5) .
C43 Co2 2.058(4) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C56 1.412(6) 2_665
C49 C50 1.431(5) .
C49 C52 1.489(6) .
C49 Co3 2.039(4) .
C50 C51 1.419(6) .
C50 C53 1.482(5) .
C50 Co3 2.051(4) .
C51 C55 1.441(5) 2_665
C51 C54 1.492(5) .
C51 Co3 2.043(4) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.426(5) .
C55 C51 1.441(5) 2_665
C55 C57 1.488(6) .
C55 Co3 2.043(4) .
C56 C49 1.412(6) 2_665
C56 C58 1.500(5) .
C56 Co3 2.047(4) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
S1 Fe1 2.2733(15) .
S1 Fe2 2.2774(19) .
S2 Fe2 2.273(2) .
S2 Fe1 2.2818(17) .
S3 Fe4 2.2534(17) .
S3 Fe3 2.2545(16) .
S4 Fe2 2.280(2) .
Fe1 Fe2 2.5075(16) .
Fe3 Fe4 2.5224(16) .
Co2 C41 2.041(4) 2_455
Co2 C42 2.045(4) 2_455
Co2 C40 2.051(4) 2_455
Co2 C39 2.055(4) 2_455
Co2 C43 2.058(4) 2_455
Co3 C49 2.039(4) 2_665
Co3 C51 2.043(4) 2_665
Co3 C55 2.043(4) 2_665
Co3 C56 2.047(4) 2_665
Co3 C50 2.051(4) 2_665
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_4
S1 C4 C5 C6 -65.4(5) . .
C4 C5 C6 S2 64.6(5) . .
S4 C9 C10 C11 76.8(4) . .
C9 C10 C11 S3 -146.1(3) . .
C23 C19 C20 C21 -0.5(5) . .
C24 C19 C20 C21 178.2(4) . .
Co1 C19 C20 C21 -59.6(3) . .
C23 C19 C20 C25 -178.5(4) . .
C24 C19 C20 C25 0.3(7) . .
Co1 C19 C20 C25 122.4(4) . .
C23 C19 C20 Co1 59.1(3) . .
C24 C19 C20 Co1 -122.2(4) . .
C19 C20 C21 C22 0.7(5) . .
C25 C20 C21 C22 178.7(4) . .
Co1 C20 C21 C22 -59.0(3) . .
C19 C20 C21 C26 -177.6(4) . .
C25 C20 C21 C26 0.3(7) . .
Co1 C20 C21 C26 122.6(5) . .
C19 C20 C21 Co1 59.8(3) . .
C25 C20 C21 Co1 -122.3(4) . .
C20 C21 C22 C23 -0.6(5) . .
C26 C21 C22 C23 177.7(4) . .
Co1 C21 C22 C23 -59.6(3) . .
C20 C21 C22 C27 -178.7(4) . .
C26 C21 C22 C27 -0.4(7) . .
Co1 C21 C22 C27 122.3(4) . .
C20 C21 C22 Co1 59.0(3) . .
C26 C21 C22 Co1 -122.7(5) . .
C21 C22 C23 C19 0.3(5) . .
C27 C22 C23 C19 178.4(4) . .
Co1 C22 C23 C19 -59.0(3) . .
C21 C22 C23 C28 -177.8(4) . .
C27 C22 C23 C28 0.2(7) . .
Co1 C22 C23 C28 122.9(4) . .
C21 C22 C23 Co1 59.3(3) . .
C27 C22 C23 Co1 -122.6(4) . .
C20 C19 C23 C22 0.1(5) . .
C24 C19 C23 C22 -178.6(4) . .
Co1 C19 C23 C22 59.0(3) . .
C20 C19 C23 C28 178.3(4) . .
C24 C19 C23 C28 -0.5(7) . .
Co1 C19 C23 C28 -122.9(4) . .
C20 C19 C23 Co1 -58.9(3) . .
C24 C19 C23 Co1 122.4(4) . .
C33 C29 C30 C31 0.8(4) . .
C34 C29 C30 C31 179.0(4) . .
Co1 C29 C30 C31 -59.0(3) . .
C33 C29 C30 C35 -176.1(4) . .
C34 C29 C30 C35 2.0(7) . .
Co1 C29 C30 C35 124.0(4) . .
C33 C29 C30 Co1 59.8(3) . .
C34 C29 C30 Co1 -122.0(4) . .
C29 C30 C31 C32 -0.9(4) . .
C35 C30 C31 C32 176.2(4) . .
Co1 C30 C31 C32 -59.8(3) . .
C29 C30 C31 C36 -177.1(4) . .
C35 C30 C31 C36 0.0(6) . .
Co1 C30 C31 C36 124.0(4) . .
C29 C30 C31 Co1 59.0(3) . .
C35 C30 C31 Co1 -124.0(4) . .
C30 C31 C32 C33 0.6(5) . .
C36 C31 C32 C33 176.8(4) . .
Co1 C31 C32 C33 -59.3(3) . .
C30 C31 C32 C37 -175.9(4) . .
C36 C31 C32 C37 0.3(7) . .
Co1 C31 C32 C37 124.2(4) . .
C30 C31 C32 Co1 59.9(3) . .
C36 C31 C32 Co1 -123.9(4) . .
C31 C32 C33 C29 -0.1(5) . .
C37 C32 C33 C29 176.4(4) . .
Co1 C32 C33 C29 -58.9(3) . .
C31 C32 C33 C38 -177.8(4) . .
C37 C32 C33 C38 -1.3(7) . .
Co1 C32 C33 C38 123.4(4) . .
C31 C32 C33 Co1 58.8(3) . .
C37 C32 C33 Co1 -124.7(4) . .
C30 C29 C33 C32 -0.5(5) . .
C34 C29 C33 C32 -178.6(4) . .
Co1 C29 C33 C32 59.2(3) . .
C30 C29 C33 C38 177.3(4) . .
C34 C29 C33 C38 -0.9(7) . .
Co1 C29 C33 C38 -123.0(4) . .
C30 C29 C33 Co1 -59.7(3) . .
C34 C29 C33 Co1 122.2(4) . .
C43 C39 C40 C41 0.5(4) . .
C44 C39 C40 C41 177.1(4) . .
Co2 C39 C40 C41 -58.9(3) . .
C43 C39 C40 C45 -176.9(4) . .
C44 C39 C40 C45 -0.3(7) . .
Co2 C39 C40 C45 123.7(4) . .
C43 C39 C40 Co2 59.4(3) . .
C44 C39 C40 Co2 -124.0(4) . .
C39 C40 C41 C42 0.0(4) . .
C45 C40 C41 C42 177.4(4) . .
Co2 C40 C41 C42 -59.3(3) . .
C39 C40 C41 C46 -177.8(4) . .
C45 C40 C41 C46 -0.4(6) . .
Co2 C40 C41 C46 122.9(4) . .
C39 C40 C41 Co2 59.3(3) . .
C45 C40 C41 Co2 -123.3(4) . .
C40 C41 C42 C43 -0.5(4) . .
C46 C41 C42 C43 177.3(4) . .
Co2 C41 C42 C43 -59.9(3) . .
C40 C41 C42 C47 -178.8(4) . .
C46 C41 C42 C47 -1.0(6) . .
Co2 C41 C42 C47 121.8(4) . .
C40 C41 C42 Co2 59.4(3) . .
C46 C41 C42 Co2 -122.8(4) . .
C41 C42 C43 C39 0.8(4) . .
C47 C42 C43 C39 179.1(4) . .
Co2 C42 C43 C39 -58.6(3) . .
C41 C42 C43 C48 -177.4(4) . .
C47 C42 C43 C48 0.9(6) . .
Co2 C42 C43 C48 123.2(4) . .
C41 C42 C43 Co2 59.4(3) . .
C47 C42 C43 Co2 -122.3(4) . .
C40 C39 C43 C42 -0.8(4) . .
C44 C39 C43 C42 -177.5(4) . .
Co2 C39 C43 C42 58.5(3) . .
C40 C39 C43 C48 177.4(4) . .
C44 C39 C43 C48 0.7(6) . .
Co2 C39 C43 C48 -123.3(4) . .
C40 C39 C43 Co2 -59.3(3) . .
C44 C39 C43 Co2 124.0(4) . .
C56 C49 C50 C51 -0.1(4) 2_665 .
C52 C49 C50 C51 176.5(4) . .
Co3 C49 C50 C51 -59.3(3) . .
C56 C49 C50 C53 -177.5(4) 2_665 .
C52 C49 C50 C53 -0.9(6) . .
Co3 C49 C50 C53 123.2(4) . .
C56 C49 C50 Co3 59.3(3) 2_665 .
C52 C49 C50 Co3 -124.1(4) . .
C49 C50 C51 C55 0.3(4) . 2_665
C53 C50 C51 C55 177.7(4) . 2_665
Co3 C50 C51 C55 -58.8(3) . 2_665
C49 C50 C51 C54 -178.0(4) . .
C53 C50 C51 C54 -0.5(7) . .
Co3 C50 C51 C54 122.9(4) . .
C49 C50 C51 Co3 59.1(3) . .
C53 C50 C51 Co3 -123.5(4) . .
C51 C55 C56 C49 -0.4(4) 2_665 2_665
C57 C55 C56 C49 -175.9(4) . 2_665
Co3 C55 C56 C49 59.0(3) . 2_665
C51 C55 C56 C58 178.0(4) 2_665 .
C57 C55 C56 C58 2.6(7) . .
Co3 C55 C56 C58 -122.6(4) . .
C51 C55 C56 Co3 -59.4(3) 2_665 .
C57 C55 C56 Co3 125.1(4) . .
C5 C4 S1 Fe1 -5.1(4) . .
C5 C4 S1 Fe2 67.8(4) . .
C5 C6 S2 Fe2 -66.5(4) . .
C5 C6 S2 Fe1 6.3(4) . .
C10 C11 S3 Fe4 -63.6(3) . .
C10 C11 S3 Fe3 -140.2(3) . .
C10 C9 S4 Fe2 -174.4(3) . .
O3 C3 Fe1 C1 -147(42) . .
O3 C3 Fe1 C2 110(42) . .
O3 C3 Fe1 S1 -64(42) . .
O3 C3 Fe1 S2 -2(42) . .
O3 C3 Fe1 Fe2 -56(42) . .
O1 C1 Fe1 C3 21(13) . .
O1 C1 Fe1 C2 120(13) . .
O1 C1 Fe1 S1 -138(13) . .
O1 C1 Fe1 S2 -60(13) . .
O1 C1 Fe1 Fe2 -81(13) . .
O2 C2 Fe1 C3 59(7) . .
O2 C2 Fe1 C1 -33(7) . .
O2 C2 Fe1 S1 -123(7) . .
O2 C2 Fe1 S2 147(7) . .
O2 C2 Fe1 Fe2 -156(6) . .
C4 S1 Fe1 C3 115.1(5) . .
Fe2 S1 Fe1 C3 10.4(4) . .
C4 S1 Fe1 C1 -161.5(2) . .
Fe2 S1 Fe1 C1 93.83(15) . .
C4 S1 Fe1 C2 -59.1(2) . .
Fe2 S1 Fe1 C2 -163.70(16) . .
C4 S1 Fe1 S2 52.24(17) . .
Fe2 S1 Fe1 S2 -52.38(5) . .
C4 S1 Fe1 Fe2 104.62(17) . .
C6 S2 Fe1 C3 146.1(2) . .
Fe2 S2 Fe1 C3 -108.67(16) . .
C6 S2 Fe1 C1 -130.6(3) . .
Fe2 S2 Fe1 C1 -25.4(2) . .
C6 S2 Fe1 C2 48.7(2) . .
Fe2 S2 Fe1 C2 153.88(15) . .
C6 S2 Fe1 S1 -52.66(18) . .
Fe2 S2 Fe1 S1 52.55(5) . .
C6 S2 Fe1 Fe2 -105.21(17) . .
O5 C8 Fe2 C7 55(11) . .
O5 C8 Fe2 S2 -110(11) . .
O5 C8 Fe2 S1 -33(12) . .
O5 C8 Fe2 S4 150(11) . .
O5 C8 Fe2 Fe1 -55(12) . .
O4 C7 Fe2 C8 -93(13) . .
O4 C7 Fe2 S2 4(14) . .
O4 C7 Fe2 S1 69(13) . .
O4 C7 Fe2 S4 169(13) . .
O4 C7 Fe2 Fe1 16(13) . .
C6 S2 Fe2 C8 -144.4(2) . .
Fe1 S2 Fe2 C8 110.05(16) . .
C6 S2 Fe2 C7 118.9(6) . .
Fe1 S2 Fe2 C7 13.4(6) . .
C6 S2 Fe2 S1 53.13(16) . .
Fe1 S2 Fe2 S1 -52.41(4) . .
C6 S2 Fe2 S4 -46.47(16) . .
Fe1 S2 Fe2 S4 -152.01(5) . .
C6 S2 Fe2 Fe1 105.54(17) . .
C4 S1 Fe2 C8 -131.2(6) . .
Fe1 S1 Fe2 C8 -24.8(5) . .
C4 S1 Fe2 C7 140.3(2) . .
Fe1 S1 Fe2 C7 -113.25(17) . .
C4 S1 Fe2 S2 -53.77(18) . .
Fe1 S1 Fe2 S2 52.64(4) . .
C4 S1 Fe2 S4 45.08(18) . .
Fe1 S1 Fe2 S4 151.49(5) . .
C4 S1 Fe2 Fe1 -106.41(19) . .
C9 S4 Fe2 C8 40.2(2) . .
C9 S4 Fe2 C7 132.3(2) . .
C9 S4 Fe2 S2 -51.57(18) . .
C9 S4 Fe2 S1 -138.61(18) . .
C9 S4 Fe2 Fe1 -94.72(19) . .
C3 Fe1 Fe2 C8 -3.9(2) . .
C1 Fe1 Fe2 C8 86.8(2) . .
C2 Fe1 Fe2 C8 -148.8(4) . .
S1 Fe1 Fe2 C8 172.23(17) . .
S2 Fe1 Fe2 C8 -79.10(17) . .
C3 Fe1 Fe2 C7 -101.1(2) . .
C1 Fe1 Fe2 C7 -10.4(2) . .
C2 Fe1 Fe2 C7 114.1(4) . .
S1 Fe1 Fe2 C7 75.06(17) . .
S2 Fe1 Fe2 C7 -176.27(17) . .
C3 Fe1 Fe2 S2 75.16(16) . .
C1 Fe1 Fe2 S2 165.90(13) . .
C2 Fe1 Fe2 S2 -69.7(4) . .
S1 Fe1 Fe2 S2 -108.67(5) . .
C3 Fe1 Fe2 S1 -176.16(16) . .
C1 Fe1 Fe2 S1 -85.43(14) . .
C2 Fe1 Fe2 S1 39.0(4) . .
S2 Fe1 Fe2 S1 108.67(5) . .
C3 Fe1 Fe2 S4 128.91(17) . .
C1 Fe1 Fe2 S4 -140.35(15) . .
C2 Fe1 Fe2 S4 -15.9(4) . .
S1 Fe1 Fe2 S4 -54.92(8) . .
S2 Fe1 Fe2 S4 53.75(8) . .
O8 C14 Fe3 C13 150(10) . .
O8 C14 Fe3 C12 41(10) . .
O8 C14 Fe3 C15 -112(10) . .
O8 C14 Fe3 S3 -64(11) . .
O8 C14 Fe3 Fe4 -64(10) . .
O7 C13 Fe3 C14 117(25) . .
O7 C13 Fe3 C12 -147(25) . .
O7 C13 Fe3 C15 28(25) . .
O7 C13 Fe3 S3 -50(25) . .
O7 C13 Fe3 Fe4 -5(26) . .
O6 C12 Fe3 C14 -49(11) . .
O6 C12 Fe3 C13 -151(11) . .
O6 C12 Fe3 C15 38(11) . .
O6 C12 Fe3 S3 109(11) . .
O6 C12 Fe3 Fe4 53(11) . .
O9 C15 Fe3 C14 -67.5(5) . .
Fe4 C15 Fe3 C14 107.65(18) . .
O9 C15 Fe3 C13 32.6(5) . .
Fe4 C15 Fe3 C13 -152.19(18) . .
O9 C15 Fe3 C12 -156.3(4) . .
Fe4 C15 Fe3 C12 18.9(4) . .
O9 C15 Fe3 S3 129.4(5) . .
Fe4 C15 Fe3 S3 -55.42(10) . .
O9 C15 Fe3 Fe4 -175.2(6) . .
C11 S3 Fe3 C14 106.0(4) . .
Fe4 S3 Fe3 C14 -0.1(3) . .
C11 S3 Fe3 C13 -107.8(2) . .
Fe4 S3 Fe3 C13 146.12(14) . .
C11 S3 Fe3 C12 1.6(2) . .
Fe4 S3 Fe3 C12 -104.50(15) . .
C11 S3 Fe3 C15 155.0(2) . .
Fe4 S3 Fe3 C15 48.90(13) . .
C11 S3 Fe3 Fe4 106.11(16) . .
O10 C16 Fe4 C17 136(11) . .
O10 C16 Fe4 C18 -114(11) . .
O10 C16 Fe4 C15 36(11) . .
O10 C16 Fe4 S3 -4(12) . .
O10 C16 Fe4 Fe3 -11(11) . .
O11 C17 Fe4 C16 -105(10) . .
O11 C17 Fe4 C18 159(10) . .
O11 C17 Fe4 C15 -17(10) . .
O11 C17 Fe4 S3 62(10) . .
O11 C17 Fe4 Fe3 20(10) . .
O12 C18 Fe4 C16 63(9) . .
O12 C18 Fe4 C17 164(9) . .
O12 C18 Fe4 C15 -25(9) . .
O12 C18 Fe4 S3 -98(9) . .
O12 C18 Fe4 Fe3 -42(9) . .
O9 C15 Fe4 C16 63.7(5) . .
Fe3 C15 Fe4 C16 -111.64(17) . .
O9 C15 Fe4 C17 -34.9(5) . .
Fe3 C15 Fe4 C17 149.83(16) . .
O9 C15 Fe4 C18 153.4(4) . .
Fe3 C15 Fe4 C18 -21.8(4) . .
O9 C15 Fe4 S3 -129.4(5) . .
Fe3 C15 Fe4 S3 55.31(10) . .
O9 C15 Fe4 Fe3 175.3(6) . .
C11 S3 Fe4 C16 -119.7(4) . .
Fe3 S3 Fe4 C16 -8.1(4) . .
C11 S3 Fe4 C17 99.5(2) . .
Fe3 S3 Fe4 C17 -148.89(13) . .
C11 S3 Fe4 C18 -10.4(2) . .
Fe3 S3 Fe4 C18 101.19(15) . .
C11 S3 Fe4 C15 -161.18(19) . .
Fe3 S3 Fe4 C15 -49.61(13) . .
C11 S3 Fe4 Fe3 -111.57(15) . .
C14 Fe3 Fe4 C16 -2.89(18) . .
C13 Fe3 Fe4 C16 118.7(3) . .
C12 Fe3 Fe4 C16 -97.82(19) . .
C15 Fe3 Fe4 C16 73.2(2) . .
S3 Fe3 Fe4 C16 177.15(13) . .
C14 Fe3 Fe4 C17 -126.7(2) . .
C13 Fe3 Fe4 C17 -5.1(3) . .
C12 Fe3 Fe4 C17 138.4(2) . .
C15 Fe3 Fe4 C17 -50.6(3) . .
S3 Fe3 Fe4 C17 53.3(2) . .
C14 Fe3 Fe4 C18 92.93(19) . .
C13 Fe3 Fe4 C18 -145.5(3) . .
C12 Fe3 Fe4 C18 -1.99(19) . .
C15 Fe3 Fe4 C18 169.1(2) . .
S3 Fe3 Fe4 C18 -87.02(15) . .
C14 Fe3 Fe4 C15 -76.1(2) . .
C13 Fe3 Fe4 C15 45.4(3) . .
C12 Fe3 Fe4 C15 -171.1(2) . .
S3 Fe3 Fe4 C15 103.90(17) . .
C14 Fe3 Fe4 S3 179.95(14) . .
C13 Fe3 Fe4 S3 -58.5(2) . .
C12 Fe3 Fe4 S3 85.03(14) . .
C15 Fe3 Fe4 S3 -103.90(17) . .
C21 C20 Co1 C22 37.5(3) . .
C19 C20 Co1 C22 -81.5(3) . .
C25 C20 Co1 C22 158.5(5) . .
C19 C20 Co1 C21 -119.0(4) . .
C25 C20 Co1 C21 121.0(5) . .
C21 C20 Co1 C29 175.7(3) . .
C19 C20 Co1 C29 56.6(4) . .
C25 C20 Co1 C29 -63.3(5) . .
C21 C20 Co1 C31 -65.2(3) . .
C19 C20 Co1 C31 175.8(2) . .
C25 C20 Co1 C31 55.8(5) . .
C21 C20 Co1 C23 80.9(3) . .
C19 C20 Co1 C23 -38.2(2) . .
C25 C20 Co1 C23 -158.1(5) . .
C21 C20 Co1 C32 -104.5(3) . .
C19 C20 Co1 C32 136.4(2) . .
C25 C20 Co1 C32 16.5(5) . .
C21 C20 Co1 C30 -35(2) . .
C19 C20 Co1 C30 -154(2) . .
C25 C20 Co1 C30 86(2) . .
C21 C20 Co1 C19 119.0(4) . .
C25 C20 Co1 C19 -120.0(5) . .
C21 C20 Co1 C33 -147.6(3) . .
C19 C20 Co1 C33 93.3(3) . .
C25 C20 Co1 C33 -26.6(5) . .
C23 C22 Co1 C20 82.1(3) . .
C21 C22 Co1 C20 -37.5(3) . .
C27 C22 Co1 C20 -157.2(4) . .
C23 C22 Co1 C21 119.6(4) . .
C27 C22 Co1 C21 -119.6(5) . .
C23 C22 Co1 C29 -63.1(4) . .
C21 C22 Co1 C29 177.2(3) . .
C27 C22 Co1 C29 57.6(5) . .
C23 C22 Co1 C31 -146.2(2) . .
C21 C22 Co1 C31 94.2(3) . .
C27 C22 Co1 C31 -25.5(4) . .
C21 C22 Co1 C23 -119.6(4) . .
C27 C22 Co1 C23 120.7(5) . .
C23 C22 Co1 C32 177.1(3) . .
C21 C22 Co1 C32 57.5(4) . .
C27 C22 Co1 C32 -62.2(5) . .
C23 C22 Co1 C30 -102.2(3) . .
C21 C22 Co1 C30 138.2(3) . .
C27 C22 Co1 C30 18.6(4) . .
C23 C22 Co1 C19 37.9(2) . .
C21 C22 Co1 C19 -81.7(3) . .
C27 C22 Co1 C19 158.6(4) . .
C23 C22 Co1 C33 -30(2) . .
C21 C22 Co1 C33 -150.1(19) . .
C27 C22 Co1 C33 90(2) . .
C22 C21 Co1 C20 119.6(4) . .
C26 C21 Co1 C20 -120.2(6) . .
C20 C21 Co1 C22 -119.6(4) . .
C26 C21 Co1 C22 120.2(6) . .
C22 C21 Co1 C29 -25(2) . .
C20 C21 Co1 C29 -145(2) . .
C26 C21 Co1 C29 95(2) . .
C22 C21 Co1 C31 -103.1(3) . .
C20 C21 Co1 C31 137.3(3) . .
C26 C21 Co1 C31 17.1(5) . .
C22 C21 Co1 C23 37.2(3) . .
C20 C21 Co1 C23 -82.4(3) . .
C26 C21 Co1 C23 157.4(5) . .
C22 C21 Co1 C32 -147.5(3) . .
C20 C21 Co1 C32 92.9(3) . .
C26 C21 Co1 C32 -27.3(5) . .
C22 C21 Co1 C30 -63.9(3) . .
C20 C21 Co1 C30 176.5(3) . .
C26 C21 Co1 C30 56.3(6) . .
C22 C21 Co1 C19 81.6(3) . .
C20 C21 Co1 C19 -38.0(3) . .
C26 C21 Co1 C19 -158.2(5) . .
C22 C21 Co1 C33 175.7(3) . .
C20 C21 Co1 C33 56.1(4) . .
C26 C21 Co1 C33 -64.1(6) . .
C33 C29 Co1 C20 57.5(4) . .
C30 C29 Co1 C20 176.7(3) . .
C34 C29 Co1 C20 -62.5(5) . .
C33 C29 Co1 C22 175.8(3) . .
C30 C29 Co1 C22 -65.0(3) . .
C34 C29 Co1 C22 55.8(5) . .
C33 C29 Co1 C21 -161(2) . .
C30 C29 Co1 C21 -42(2) . .
C34 C29 Co1 C21 79(2) . .
C33 C29 Co1 C31 -81.4(3) . .
C30 C29 Co1 C31 37.8(2) . .
C34 C29 Co1 C31 158.6(4) . .
C33 C29 Co1 C23 138.0(3) . .
C30 C29 Co1 C23 -102.8(3) . .
C34 C29 Co1 C23 18.1(4) . .
C33 C29 Co1 C32 -37.1(2) . .
C30 C29 Co1 C32 82.1(3) . .
C34 C29 Co1 C32 -157.1(4) . .
C33 C29 Co1 C30 -119.2(4) . .
C34 C29 Co1 C30 120.8(5) . .
C33 C29 Co1 C19 93.9(3) . .
C30 C29 Co1 C19 -146.9(2) . .
C34 C29 Co1 C19 -26.0(4) . .
C30 C29 Co1 C33 119.2(4) . .
C34 C29 Co1 C33 -119.9(5) . .
C30 C31 Co1 C20 176.8(2) . .
C32 C31 Co1 C20 -65.0(3) . .
C36 C31 Co1 C20 55.9(5) . .
C30 C31 Co1 C22 93.6(3) . .
C32 C31 Co1 C22 -148.2(2) . .
C36 C31 Co1 C22 -27.2(4) . .
C30 C31 Co1 C21 137.6(2) . .
C32 C31 Co1 C21 -104.2(3) . .
C36 C31 Co1 C21 16.7(4) . .
C30 C31 Co1 C29 -37.7(2) . .
C32 C31 Co1 C29 80.5(3) . .
C36 C31 Co1 C29 -158.5(4) . .
C30 C31 Co1 C23 56.9(4) . .
C32 C31 Co1 C23 175.1(3) . .
C36 C31 Co1 C23 -64.0(5) . .
C30 C31 Co1 C32 -118.2(3) . .
C36 C31 Co1 C32 120.9(5) . .
C32 C31 Co1 C30 118.2(3) . .
C36 C31 Co1 C30 -120.9(5) . .
C30 C31 Co1 C19 -145(2) . .
C32 C31 Co1 C19 -27(2) . .
C36 C31 Co1 C19 94(2) . .
C30 C31 Co1 C33 -81.4(3) . .
C32 C31 Co1 C33 36.8(2) . .
C36 C31 Co1 C33 157.7(4) . .
C22 C23 Co1 C20 -81.5(3) . .
C19 C23 Co1 C20 38.1(2) . .
C28 C23 Co1 C20 158.1(4) . .
C19 C23 Co1 C22 119.6(4) . .
C28 C23 Co1 C22 -120.4(5) . .
C22 C23 Co1 C21 -37.6(3) . .
C19 C23 Co1 C21 82.0(3) . .
C28 C23 Co1 C21 -158.0(4) . .
C22 C23 Co1 C29 138.1(3) . .
C19 C23 Co1 C29 -102.3(3) . .
C28 C23 Co1 C29 17.8(4) . .
C22 C23 Co1 C31 57.9(4) . .
C19 C23 Co1 C31 177.5(3) . .
C28 C23 Co1 C31 -62.5(5) . .
C22 C23 Co1 C32 -161.0(17) . .
C19 C23 Co1 C32 -41.5(19) . .
C28 C23 Co1 C32 78.6(19) . .
C22 C23 Co1 C30 94.4(3) . .
C19 C23 Co1 C30 -146.0(2) . .
C28 C23 Co1 C30 -26.0(4) . .
C22 C23 Co1 C19 -119.6(4) . .
C28 C23 Co1 C19 120.0(5) . .
C22 C23 Co1 C33 176.3(3) . .
C19 C23 Co1 C33 -64.1(3) . .
C28 C23 Co1 C33 56.0(5) . .
C33 C32 Co1 C20 -102.5(3) . .
C31 C32 Co1 C20 137.5(3) . .
C37 C32 Co1 C20 18.0(4) . .
C33 C32 Co1 C22 176.3(3) . .
C31 C32 Co1 C22 56.3(4) . .
C37 C32 Co1 C22 -63.1(5) . .
C33 C32 Co1 C21 -146.5(3) . .
C31 C32 Co1 C21 93.5(3) . .
C37 C32 Co1 C21 -26.0(4) . .
C33 C32 Co1 C29 37.6(2) . .
C31 C32 Co1 C29 -82.4(3) . .
C37 C32 Co1 C29 158.2(4) . .
C33 C32 Co1 C31 120.0(4) . .
C37 C32 Co1 C31 -119.5(5) . .
C33 C32 Co1 C23 -24.9(19) . .
C31 C32 Co1 C23 -144.9(18) . .
C37 C32 Co1 C23 95.6(18) . .
C33 C32 Co1 C30 81.7(3) . .
C31 C32 Co1 C30 -38.3(2) . .
C37 C32 Co1 C30 -157.8(4) . .
C33 C32 Co1 C19 -62.8(3) . .
C31 C32 Co1 C19 177.1(2) . .
C37 C32 Co1 C19 57.7(5) . .
C31 C32 Co1 C33 -120.0(4) . .
C37 C32 Co1 C33 120.5(5) . .
C29 C30 Co1 C20 -152(2) . .
C31 C30 Co1 C20 -32(2) . .
C35 C30 Co1 C20 87(2) . .
C29 C30 Co1 C22 137.1(2) . .
C31 C30 Co1 C22 -103.5(2) . .
C35 C30 Co1 C22 15.4(4) . .
C29 C30 Co1 C21 175.7(3) . .
C31 C30 Co1 C21 -65.0(3) . .
C35 C30 Co1 C21 53.9(5) . .
C31 C30 Co1 C29 119.3(3) . .
C35 C30 Co1 C29 -121.8(5) . .
C29 C30 Co1 C31 -119.3(3) . .
C35 C30 Co1 C31 118.9(5) . .
C29 C30 Co1 C23 93.8(3) . .
C31 C30 Co1 C23 -146.9(2) . .
C35 C30 Co1 C23 -28.0(4) . .
C29 C30 Co1 C32 -80.8(3) . .
C31 C30 Co1 C32 38.5(2) . .
C35 C30 Co1 C32 157.4(4) . .
C29 C30 Co1 C19 56.4(4) . .
C31 C30 Co1 C19 175.7(3) . .
C35 C30 Co1 C19 -65.4(5) . .
C29 C30 Co1 C33 -37.7(2) . .
C31 C30 Co1 C33 81.7(2) . .
C35 C30 Co1 C33 -159.4(4) . .
C23 C19 Co1 C20 -118.8(4) . .
C24 C19 Co1 C20 121.0(5) . .
C20 C19 Co1 C22 81.6(3) . .
C23 C19 Co1 C22 -37.2(2) . .
C24 C19 Co1 C22 -157.4(4) . .
C20 C19 Co1 C21 37.8(3) . .
C23 C19 Co1 C21 -81.0(3) . .
C24 C19 Co1 C21 158.7(4) . .
C20 C19 Co1 C29 -146.9(3) . .
C23 C19 Co1 C29 94.3(3) . .
C24 C19 Co1 C29 -26.0(4) . .
C20 C19 Co1 C31 -41(2) . .
C23 C19 Co1 C31 -160(2) . .
C24 C19 Co1 C31 80(2) . .
C20 C19 Co1 C23 118.8(4) . .
C24 C19 Co1 C23 -120.2(5) . .
C20 C19 Co1 C32 -66.0(3) . .
C23 C19 Co1 C32 175.2(2) . .
C24 C19 Co1 C32 54.9(5) . .
C20 C19 Co1 C30 177.0(3) . .
C23 C19 Co1 C30 58.2(4) . .
C24 C19 Co1 C30 -62.0(5) . .
C20 C19 Co1 C33 -103.4(3) . .
C23 C19 Co1 C33 137.8(2) . .
C24 C19 Co1 C33 17.6(4) . .
C32 C33 Co1 C20 94.1(3) . .
C29 C33 Co1 C20 -146.4(3) . .
C38 C33 Co1 C20 -26.6(4) . .
C32 C33 Co1 C22 -155.3(19) . .
C29 C33 Co1 C22 -36(2) . .
C38 C33 Co1 C22 84(2) . .
C32 C33 Co1 C21 57.9(4) . .
C29 C33 Co1 C21 177.5(3) . .
C38 C33 Co1 C21 -62.7(5) . .
C32 C33 Co1 C29 -119.6(4) . .
C38 C33 Co1 C29 119.8(5) . .
C32 C33 Co1 C31 -37.7(2) . .
C29 C33 Co1 C31 81.9(3) . .
C38 C33 Co1 C31 -158.3(4) . .
C32 C33 Co1 C23 176.9(2) . .
C29 C33 Co1 C23 -63.5(3) . .
C38 C33 Co1 C23 56.2(5) . .
C29 C33 Co1 C32 119.6(4) . .
C38 C33 Co1 C32 -120.7(5) . .
C32 C33 Co1 C30 -81.8(3) . .
C29 C33 Co1 C30 37.8(2) . .
C38 C33 Co1 C30 157.6(4) . .
C32 C33 Co1 C19 138.1(2) . .
C29 C33 Co1 C19 -102.4(3) . .
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C46 C41 Co2 C43 -22.1(4) . 2_455
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C47 C42 Co2 C41 58.8(5) . 2_455
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C47 C42 Co2 C40 21.1(4) . 2_455
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C41 C42 Co2 C39 -81.5(2) . .
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C41 C42 Co2 C43 -118.8(3) . .
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C41 C42 Co2 C43 61.2(3) . 2_455
C47 C42 Co2 C43 -60.1(5) . 2_455
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C45 C40 Co2 C41 -60.7(5) . 2_455
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C41 C40 Co2 C42 -142.4(2) . 2_455
C45 C40 Co2 C42 -23.1(4) . 2_455
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C45 C40 Co2 C43 -159.4(4) . .
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C41 C40 Co2 C43 -98.7(3) . 2_455
C45 C40 Co2 C43 20.6(4) . 2_455
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C44 C39 Co2 C41 -20.6(5) . 2_455
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C44 C39 Co2 C40 -58.5(5) . 2_455
C40 C39 Co2 C39 -22(5) . 2_455
C43 C39 Co2 C39 -141(5) . 2_455
C44 C39 Co2 C39 100(5) . 2_455
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C44 C39 Co2 C43 -119.4(5) . .
C40 C39 Co2 C43 -60.9(4) . 2_455
C43 C39 Co2 C43 180.0 . 2_455
C44 C39 Co2 C43 60.6(5) . 2_455
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C48 C43 Co2 C41 -159.0(4) . .
C42 C43 Co2 C41 141.9(2) . 2_455
C39 C43 Co2 C41 -98.0(3) . 2_455
C48 C43 Co2 C41 21.0(4) . 2_455
C39 C43 Co2 C42 120.2(3) . .
C48 C43 Co2 C42 -120.9(5) . .
C42 C43 Co2 C42 180.0 . 2_455
C39 C43 Co2 C42 -59.8(3) . 2_455
C48 C43 Co2 C42 59.1(5) . 2_455
C42 C43 Co2 C40 -82.4(2) . .
C39 C43 Co2 C40 37.8(2) . .
C48 C43 Co2 C40 156.7(4) . .
C42 C43 Co2 C40 97.6(2) . 2_455
C39 C43 Co2 C40 -142.2(2) . 2_455
C48 C43 Co2 C40 -23.3(4) . 2_455
C42 C43 Co2 C39 59.8(3) . 2_455
C39 C43 Co2 C39 180.0 . 2_455
C48 C43 Co2 C39 -61.1(5) . 2_455
C42 C43 Co2 C39 -120.2(3) . .
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C42 C43 Co2 C43 -64(100) . 2_455
C39 C43 Co2 C43 56(100) . 2_455
C48 C43 Co2 C43 175(100) . 2_455
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C50 C49 Co3 C49 136(100) . 2_665
C52 C49 Co3 C49 -106(100) . 2_665
C56 C49 Co3 C51 -82.3(3) 2_665 .
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C52 C49 Co3 C51 156.6(4) . .
C56 C49 Co3 C51 97.7(3) 2_665 2_665
C50 C49 Co3 C51 -142.0(2) . 2_665
C52 C49 Co3 C51 -23.4(4) . 2_665
C56 C49 Co3 C55 142.3(2) 2_665 .
C50 C49 Co3 C55 -97.4(2) . .
C52 C49 Co3 C55 21.2(4) . .
C56 C49 Co3 C55 -37.7(2) 2_665 2_665
C50 C49 Co3 C55 82.6(2) . 2_665
C52 C49 Co3 C55 -158.8(4) . 2_665
C56 C49 Co3 C56 180.0 2_665 .
C50 C49 Co3 C56 -59.7(3) . .
C52 C49 Co3 C56 59.0(5) . .
C50 C49 Co3 C56 120.3(3) . 2_665
C52 C49 Co3 C56 -121.0(5) . 2_665
C56 C49 Co3 C50 -120.3(3) 2_665 .
C52 C49 Co3 C50 118.6(5) . .
C56 C49 Co3 C50 59.7(3) 2_665 2_665
C50 C49 Co3 C50 180.0 . 2_665
C52 C49 Co3 C50 -61.4(5) . 2_665
C50 C51 Co3 C49 141.6(2) . 2_665
C55 C51 Co3 C49 -98.3(2) 2_665 2_665
C54 C51 Co3 C49 20.8(4) . 2_665
C50 C51 Co3 C49 -38.4(2) . .
C55 C51 Co3 C49 81.7(2) 2_665 .
C54 C51 Co3 C49 -159.2(4) . .
C50 C51 Co3 C51 11(100) . 2_665
C55 C51 Co3 C51 131(100) 2_665 2_665
C54 C51 Co3 C51 -110(100) . 2_665
C50 C51 Co3 C55 60.0(3) . .
C55 C51 Co3 C55 180.0 2_665 .
C54 C51 Co3 C55 -60.8(5) . .
C50 C51 Co3 C55 -120.0(3) . 2_665
C54 C51 Co3 C55 119.2(5) . 2_665
C50 C51 Co3 C56 98.0(2) . .
C55 C51 Co3 C56 -142.0(2) 2_665 .
C54 C51 Co3 C56 -22.8(4) . .
C50 C51 Co3 C56 -82.0(2) . 2_665
C55 C51 Co3 C56 38.0(2) 2_665 2_665
C54 C51 Co3 C56 157.2(4) . 2_665
C55 C51 Co3 C50 120.0(3) 2_665 .
C54 C51 Co3 C50 -120.8(4) . .
C50 C51 Co3 C50 180.000(1) . 2_665
C55 C51 Co3 C50 -60.0(3) 2_665 2_665
C54 C51 Co3 C50 59.2(4) . 2_665
C56 C55 Co3 C49 -37.4(2) . 2_665
C51 C55 Co3 C49 81.1(2) 2_665 2_665
C57 C55 Co3 C49 -159.0(4) . 2_665
C56 C55 Co3 C49 142.6(2) . .
C51 C55 Co3 C49 -98.9(2) 2_665 .
C57 C55 Co3 C49 21.0(4) . .
C56 C55 Co3 C51 61.5(3) . .
C51 C55 Co3 C51 180.0 2_665 .
C57 C55 Co3 C51 -60.1(5) . .
C56 C55 Co3 C51 -118.5(3) . 2_665
C57 C55 Co3 C51 119.9(5) . 2_665
C56 C55 Co3 C55 36(100) . 2_665
C51 C55 Co3 C55 155(100) 2_665 2_665
C57 C55 Co3 C55 -85(100) . 2_665
C51 C55 Co3 C56 118.5(3) 2_665 .
C57 C55 Co3 C56 -121.6(5) . .
C56 C55 Co3 C56 180.000(1) . 2_665
C51 C55 Co3 C56 -61.5(3) 2_665 2_665
C57 C55 Co3 C56 58.4(5) . 2_665
C56 C55 Co3 C50 98.5(3) . .
C51 C55 Co3 C50 -142.9(2) 2_665 .
C57 C55 Co3 C50 -23.1(4) . .
C56 C55 Co3 C50 -81.5(3) . 2_665
C51 C55 Co3 C50 37.1(2) 2_665 2_665
C57 C55 Co3 C50 156.9(4) . 2_665
C55 C56 Co3 C49 119.5(3) . 2_665
C58 C56 Co3 C49 -120.1(5) . 2_665
C49 C56 Co3 C49 180.0 2_665 .
C55 C56 Co3 C49 -60.5(3) . .
C58 C56 Co3 C49 59.9(5) . .
C49 C56 Co3 C51 99.0(3) 2_665 .
C55 C56 Co3 C51 -141.5(2) . .
C58 C56 Co3 C51 -21.1(5) . .
C49 C56 Co3 C51 -81.0(3) 2_665 2_665
C55 C56 Co3 C51 38.5(2) . 2_665
C58 C56 Co3 C51 158.9(5) . 2_665
C49 C56 Co3 C55 -119.5(3) 2_665 .
C58 C56 Co3 C55 120.4(5) . .
C49 C56 Co3 C55 60.5(3) 2_665 2_665
C55 C56 Co3 C55 180.000(1) . 2_665
C58 C56 Co3 C55 -59.6(5) . 2_665
C49 C56 Co3 C56 -109(100) 2_665 2_665
C55 C56 Co3 C56 10(100) . 2_665
C58 C56 Co3 C56 131(100) . 2_665
C49 C56 Co3 C50 142.7(2) 2_665 .
C55 C56 Co3 C50 -97.9(3) . .
C58 C56 Co3 C50 22.5(5) . .
C49 C56 Co3 C50 -37.3(2) 2_665 2_665
C55 C56 Co3 C50 82.1(3) . 2_665
C58 C56 Co3 C50 -157.5(5) . 2_665
C51 C50 Co3 C49 -61.6(3) . 2_665
C49 C50 Co3 C49 180.0 . 2_665
C53 C50 Co3 C49 60.1(5) . 2_665
C51 C50 Co3 C49 118.4(3) . .
C53 C50 Co3 C49 -119.9(5) . .
C49 C50 Co3 C51 -118.4(3) . .
C53 C50 Co3 C51 121.7(5) . .
C51 C50 Co3 C51 180.000(1) . 2_665
C49 C50 Co3 C51 61.6(3) . 2_665
C53 C50 Co3 C51 -58.3(5) . 2_665
C51 C50 Co3 C55 -142.3(2) . .
C49 C50 Co3 C55 99.3(2) . .
C53 C50 Co3 C55 -20.6(4) . .
C51 C50 Co3 C55 37.7(2) . 2_665
C49 C50 Co3 C55 -80.7(2) . 2_665
C53 C50 Co3 C55 159.4(4) . 2_665
C51 C50 Co3 C56 -98.5(2) . .
C49 C50 Co3 C56 143.1(2) . .
C53 C50 Co3 C56 23.3(4) . .
C51 C50 Co3 C56 81.5(2) . 2_665
C49 C50 Co3 C56 -36.9(2) . 2_665
C53 C50 Co3 C56 -156.7(4) . 2_665
C51 C50 Co3 C50 134(100) . 2_665
C49 C50 Co3 C50 16(100) . 2_665
C53 C50 Co3 C50 -104(100) . 2_665
