#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:33:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179116 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/78/4307855.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_4307855
loop_
_publ_author_name
'Jibin Sun'
'Christian Tessier'
'R. H. Holm'
_publ_contact_author_address
;
      Department of Chemistry and Chemical Biology
      Harvard University
      12 Oxford Street
      Cambridge, MA 02138
      USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         '617 495-9289'
_publ_contact_author_name        'Richard H. Holm'
_publ_contact_author_phone       '617 495-0853'
_publ_section_title
;
Sulfur Ligand Substitution at the Nickel(II) Sites of Cubane-Type and
Cubanoid NiFe3S4 Clusters Relevant to the C-Clusters of Carbon Monoxide
Dehydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2691
_journal_page_last               2699
_journal_paper_doi               10.1021/ic062362z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C53 H50 Cu Fe3 S14, 3(C8 H20 N), 2(C2 H6 O S)'
_chemical_formula_sum            'C81 H122 Cu Fe3 N3 O2 S16'
_chemical_formula_weight         1913.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.319(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.167(2)
_cell_length_b                   14.2035(19)
_cell_length_c                   34.125(4)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.34
_cell_measurement_theta_min      2.40
_cell_volume                     9282.5(19)
_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      193(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  0.1401
_diffrn_reflns_av_sigmaI/netI    0.1811
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            51999
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        'no decay, variation 0.0014'
_diffrn_standards_number         178
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.7428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.647
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         16342
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                7894
_reflns_number_total             16342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062362zsi20061211_062510_4.cif
_cod_data_source_block           9
_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        9282(2)
_cod_database_code               4307855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25814(4) 0.56686(6) 0.22870(3) 0.0530(3) Uani 1 1 d . . .
Fe1 Fe 0.18096(4) 0.52291(6) 0.29533(2) 0.0292(2) Uani 1 1 d . . .
Fe2 Fe 0.24089(4) 0.38171(6) 0.25344(2) 0.0316(2) Uani 1 1 d . . .
Fe3 Fe 0.32536(4) 0.49944(6) 0.29821(3) 0.0317(2) Uani 1 1 d . . .
S1 S 0.15623(8) 0.48285(11) 0.22912(5) 0.0368(4) Uani 1 1 d . . .
S2 S 0.26384(8) 0.64165(10) 0.28687(5) 0.0373(4) Uani 1 1 d . . .
S3 S 0.34137(8) 0.45151(11) 0.23310(5) 0.0352(4) Uani 1 1 d . . .
S4 S 0.24303(8) 0.39573(10) 0.32081(4) 0.0329(4) Uani 1 1 d . . .
S5 S 0.27149(9) 0.67083(13) 0.17867(5) 0.0508(5) Uani 1 1 d . . .
S7 S 0.21623(10) 0.23943(11) 0.22429(5) 0.0477(5) Uani 1 1 d . . .
S8 S 0.08938(8) 0.58868(11) 0.32578(5) 0.0410(4) Uani 1 1 d . . .
S9 S 0.43303(8) 0.52065(12) 0.32743(5) 0.0470(5) Uani 1 1 d . . .
S11 S 0.29547(9) 0.05492(11) 0.36362(5) 0.0410(4) Uani 1 1 d . . .
S12 S 0.12936(8) 0.09323(11) 0.35928(5) 0.0405(4) Uani 1 1 d . . .
S13 S 0.06750(8) 0.25689(11) 0.40819(5) 0.0381(4) Uani 1 1 d . . .
S14 S 0.17072(8) 0.38768(10) 0.46228(5) 0.0345(4) Uani 1 1 d . . .
S15 S 0.33019(8) 0.35864(12) 0.46161(5) 0.0395(4) Uani 1 1 d . . .
S16 S 0.39319(8) 0.18067(11) 0.41652(5) 0.0371(4) Uani 1 1 d . . .
C1 C 0.2593(3) 0.1575(4) 0.38464(16) 0.0267(14) Uani 1 1 d . . .
C2 C 0.1866(3) 0.1742(4) 0.38361(16) 0.0275(14) Uani 1 1 d . . .
C3 C 0.1599(3) 0.2488(4) 0.40595(16) 0.0264(14) Uani 1 1 d . . .
C4 C 0.2040(3) 0.3046(4) 0.42865(16) 0.0253(14) Uani 1 1 d . . .
C5 C 0.2767(3) 0.2897(4) 0.42892(16) 0.0269(14) Uani 1 1 d . . .
C6 C 0.3044(3) 0.2138(4) 0.40794(17) 0.0294(14) Uani 1 1 d . . .
C7 C 0.2815(4) 0.5917(6) 0.1367(2) 0.076(3) Uani 1 1 d . . .
H7A H 0.3119 0.6228 0.1178 0.091 Uiso 1 1 calc R . .
H7B H 0.3056 0.5338 0.1461 0.091 Uiso 1 1 calc R . .
C8 C 0.2152(5) 0.5643(6) 0.1157(3) 0.103(3) Uani 1 1 d . . .
H8A H 0.1845 0.5334 0.1341 0.154 Uiso 1 1 calc R . .
H8B H 0.2253 0.5209 0.0944 0.154 Uiso 1 1 calc R . .
H8C H 0.1921 0.6207 0.1049 0.154 Uiso 1 1 calc R . .
C11 C 0.2759(3) 0.0596(4) 0.31255(17) 0.0328(15) Uani 1 1 d . . .
C12 C 0.2535(3) 0.1402(4) 0.29180(17) 0.0312(15) Uani 1 1 d . . .
H12 H 0.2433 0.1960 0.3058 0.037 Uiso 1 1 calc R . .
C13 C 0.2458(3) 0.1401(4) 0.25141(17) 0.0289(14) Uani 1 1 d . . .
C14 C 0.2602(3) 0.0569(4) 0.23093(17) 0.0344(15) Uani 1 1 d . . .
C15 C 0.2807(3) -0.0226(4) 0.25139(18) 0.0378(16) Uani 1 1 d . . .
H15 H 0.2890 -0.0787 0.2371 0.045 Uiso 1 1 calc R . .
C16 C 0.2898(3) -0.0242(4) 0.29169(19) 0.0350(15) Uani 1 1 d . . .
C17 C 0.2533(3) 0.0518(4) 0.18636(18) 0.0523(19) Uani 1 1 d . . .
H17A H 0.2052 0.0665 0.1777 0.078 Uiso 1 1 calc R . .
H17B H 0.2652 -0.0118 0.1777 0.078 Uiso 1 1 calc R . .
H17C H 0.2851 0.0974 0.1750 0.078 Uiso 1 1 calc R . .
C18 C 0.3168(3) -0.1108(4) 0.31289(18) 0.0467(18) Uani 1 1 d . . .
H18A H 0.3174 -0.1639 0.2945 0.070 Uiso 1 1 calc R . .
H18B H 0.2863 -0.1259 0.3344 0.070 Uiso 1 1 calc R . .
H18C H 0.3643 -0.0990 0.3235 0.070 Uiso 1 1 calc R . .
C21 C 0.0973(3) 0.0317(4) 0.40037(19) 0.0405(17) Uani 1 1 d . . .
C22 C 0.0306(4) -0.0065(5) 0.3969(2) 0.058(2) Uani 1 1 d . . .
H22 H 0.0014 0.0057 0.3743 0.070 Uiso 1 1 calc R . .
C23 C 0.0070(5) -0.0627(5) 0.4270(3) 0.078(3) Uani 1 1 d . . .
H23 H -0.0382 -0.0899 0.4243 0.094 Uiso 1 1 calc R . .
C24 C 0.0469(5) -0.0801(5) 0.4605(3) 0.072(3) Uani 1 1 d . . .
C25 C 0.1123(4) -0.0406(5) 0.4638(2) 0.063(2) Uani 1 1 d . . .
H25 H 0.1407 -0.0509 0.4868 0.075 Uiso 1 1 calc R . .
C26 C 0.1375(4) 0.0149(4) 0.4334(2) 0.0493(18) Uani 1 1 d . . .
H26 H 0.1831 0.0411 0.4359 0.059 Uiso 1 1 calc R . .
C27 C 0.0202(5) -0.1411(6) 0.4933(3) 0.109(3) Uani 1 1 d U . .
H27A H -0.0137 -0.1053 0.5081 0.164 Uiso 1 1 calc R . .
H27B H 0.0594 -0.1598 0.5109 0.164 Uiso 1 1 calc R . .
H27C H -0.0024 -0.1974 0.4821 0.164 Uiso 1 1 calc R . .
C31 C 0.0483(3) 0.3796(4) 0.40266(17) 0.0304(15) Uani 1 1 d . . .
C32 C 0.0755(3) 0.4306(4) 0.37191(16) 0.0270(14) Uani 1 1 d . . .
H32 H 0.1090 0.4015 0.3561 0.032 Uiso 1 1 calc R . .
C33 C 0.0553(3) 0.5220(4) 0.36378(16) 0.0298(15) Uani 1 1 d . . .
C34 C 0.0042(3) 0.5628(4) 0.38709(18) 0.0352(16) Uani 1 1 d . . .
C35 C -0.0209(3) 0.5109(4) 0.41819(18) 0.0391(16) Uani 1 1 d . . .
H35 H -0.0546 0.5397 0.4340 0.047 Uiso 1 1 calc R . .
C36 C 0.0002(3) 0.4206(4) 0.42746(18) 0.0382(16) Uani 1 1 d . . .
C37 C -0.0252(3) 0.3715(5) 0.46327(19) 0.055(2) Uani 1 1 d . . .
H37A H -0.0572 0.4129 0.4768 0.082 Uiso 1 1 calc R . .
H37B H 0.0148 0.3560 0.4809 0.082 Uiso 1 1 calc R . .
H37C H -0.0496 0.3135 0.4554 0.082 Uiso 1 1 calc R . .
C38 C -0.0224(3) 0.6618(4) 0.3797(2) 0.055(2) Uani 1 1 d . . .
H38A H 0.0172 0.7049 0.3779 0.083 Uiso 1 1 calc R . .
H38B H -0.0513 0.6813 0.4013 0.083 Uiso 1 1 calc R . .
H38C H -0.0505 0.6634 0.3551 0.083 Uiso 1 1 calc R . .
C41 C 0.1844(3) 0.3276(4) 0.50752(17) 0.0305(15) Uani 1 1 d . . .
C42 C 0.1999(3) 0.3780(5) 0.5406(2) 0.0462(18) Uani 1 1 d . . .
H42 H 0.2094 0.4434 0.5385 0.055 Uiso 1 1 calc R . .
C43 C 0.2020(4) 0.3357(6) 0.5773(2) 0.058(2) Uani 1 1 d . . .
H43 H 0.2118 0.3731 0.6000 0.069 Uiso 1 1 calc R . .
C44 C 0.1903(3) 0.2416(5) 0.58149(19) 0.0466(18) Uani 1 1 d . . .
C45 C 0.1777(3) 0.1904(5) 0.54772(19) 0.0474(18) Uani 1 1 d . . .
H45 H 0.1714 0.1242 0.5496 0.057 Uiso 1 1 calc R . .
C46 C 0.1740(3) 0.2323(4) 0.51130(18) 0.0406(17) Uani 1 1 d . . .
H46 H 0.1643 0.1950 0.4886 0.049 Uiso 1 1 calc R . .
C47 C 0.1882(4) 0.1955(5) 0.6215(2) 0.074(2) Uani 1 1 d . . .
H47A H 0.1461 0.1565 0.6227 0.111 Uiso 1 1 calc R . .
H47B H 0.1875 0.2442 0.6418 0.111 Uiso 1 1 calc R . .
H47C H 0.2297 0.1559 0.6258 0.111 Uiso 1 1 calc R . .
C51 C 0.4003(3) 0.3994(4) 0.43336(17) 0.0308(15) Uani 1 1 d . . .
C52 C 0.3904(3) 0.4333(4) 0.39552(17) 0.0308(15) Uani 1 1 d . . .
H52 H 0.3460 0.4257 0.3826 0.037 Uiso 1 1 calc R . .
C53 C 0.4429(3) 0.4781(4) 0.37575(17) 0.0308(15) Uani 1 1 d . . .
C54 C 0.5080(3) 0.4905(4) 0.39621(19) 0.0366(16) Uani 1 1 d . . .
C55 C 0.5170(3) 0.4537(4) 0.43269(19) 0.0408(17) Uani 1 1 d . . .
H55 H 0.5615 0.4609 0.4456 0.049 Uiso 1 1 calc R . .
C56 C 0.4656(3) 0.4059(4) 0.45266(18) 0.0369(16) Uani 1 1 d . . .
C57 C 0.4788(3) 0.3631(5) 0.49332(18) 0.056(2) Uani 1 1 d . . .
H57A H 0.4473 0.3919 0.5118 0.084 Uiso 1 1 calc R . .
H57B H 0.5273 0.3747 0.5022 0.084 Uiso 1 1 calc R . .
H57C H 0.4703 0.2951 0.4921 0.084 Uiso 1 1 calc R . .
C58 C 0.5666(3) 0.5421(5) 0.3775(2) 0.059(2) Uani 1 1 d . . .
H58A H 0.6045 0.5531 0.3972 0.088 Uiso 1 1 calc R . .
H58B H 0.5494 0.6026 0.3673 0.088 Uiso 1 1 calc R . .
H58C H 0.5841 0.5042 0.3560 0.088 Uiso 1 1 calc R . .
C61 C 0.3826(3) 0.0820(4) 0.44822(17) 0.0332(15) Uani 1 1 d . . .
C62 C 0.3323(3) 0.0769(5) 0.47511(19) 0.0481(18) Uani 1 1 d . . .
H62 H 0.2976 0.1246 0.4756 0.058 Uiso 1 1 calc R . .
C63 C 0.3305(4) 0.0040(5) 0.50180(19) 0.0530(19) Uani 1 1 d . . .
H63 H 0.2943 0.0020 0.5199 0.064 Uiso 1 1 calc R . .
C64 C 0.3807(4) -0.0666(5) 0.50265(19) 0.0439(17) Uani 1 1 d . . .
C65 C 0.4299(4) -0.0608(5) 0.4748(2) 0.0529(19) Uani 1 1 d . . .
H65 H 0.4649 -0.1081 0.4745 0.063 Uiso 1 1 calc R . .
C66 C 0.4314(3) 0.0103(4) 0.4470(2) 0.0472(18) Uani 1 1 d . . .
H66 H 0.4653 0.0099 0.4274 0.057 Uiso 1 1 calc R . .
C67 C 0.3814(4) -0.1409(5) 0.53415(19) 0.067(2) Uani 1 1 d . . .
H67A H 0.4119 -0.1928 0.5268 0.100 Uiso 1 1 calc R . .
H67B H 0.3339 -0.1648 0.5371 0.100 Uiso 1 1 calc R . .
H67C H 0.3988 -0.1136 0.5590 0.100 Uiso 1 1 calc R . .
N1 N 0.0323(2) 0.7919(3) 0.23283(15) 0.0402(14) Uani 1 1 d . . .
C11' C 0.0566(4) 0.8032(5) 0.2742(2) 0.059(2) Uani 1 1 d . . .
H11A H 0.1048 0.8283 0.2748 0.071 Uiso 1 1 calc R . .
H11B H 0.0585 0.7402 0.2866 0.071 Uiso 1 1 calc R . .
C12' C 0.0118(4) 0.8679(5) 0.2991(2) 0.082(3) Uani 1 1 d . . .
H12A H 0.0121 0.9318 0.2883 0.124 Uiso 1 1 calc R . .
H12B H 0.0309 0.8689 0.3262 0.124 Uiso 1 1 calc R . .
H12C H -0.0363 0.8443 0.2987 0.124 Uiso 1 1 calc R . .
C13' C 0.0285(4) 0.8857(4) 0.2114(2) 0.057(2) Uani 1 1 d . . .
H13A H 0.0119 0.8740 0.1840 0.068 Uiso 1 1 calc R . .
H13B H -0.0068 0.9255 0.2238 0.068 Uiso 1 1 calc R . .
C14' C 0.0948(4) 0.9394(5) 0.2107(2) 0.077(3) Uani 1 1 d . . .
H14A H 0.1089 0.9588 0.2374 0.115 Uiso 1 1 calc R . .
H14B H 0.0881 0.9954 0.1942 0.115 Uiso 1 1 calc R . .
H14C H 0.1313 0.8996 0.2001 0.115 Uiso 1 1 calc R . .
C15' C 0.0834(3) 0.7251(5) 0.2149(2) 0.057(2) Uani 1 1 d . . .
H15A H 0.0863 0.6675 0.2312 0.068 Uiso 1 1 calc R . .
H15B H 0.1301 0.7549 0.2161 0.068 Uiso 1 1 calc R . .
C16' C 0.0663(4) 0.6966(5) 0.1730(2) 0.081(3) Uani 1 1 d . . .
H16A H 0.0206 0.6655 0.1714 0.121 Uiso 1 1 calc R . .
H16B H 0.1021 0.6531 0.1641 0.121 Uiso 1 1 calc R . .
H16C H 0.0650 0.7527 0.1563 0.121 Uiso 1 1 calc R . .
C17' C -0.0414(3) 0.7509(5) 0.2289(2) 0.055(2) Uani 1 1 d . . .
H17D H -0.0738 0.7939 0.2420 0.066 Uiso 1 1 calc R . .
H17E H -0.0559 0.7488 0.2007 0.066 Uiso 1 1 calc R . .
C18' C -0.0491(4) 0.6540(5) 0.2458(2) 0.075(2) Uani 1 1 d . . .
H18D H -0.0185 0.6102 0.2325 0.113 Uiso 1 1 calc R . .
H18E H -0.0977 0.6333 0.2422 0.113 Uiso 1 1 calc R . .
H18F H -0.0360 0.6554 0.2739 0.113 Uiso 1 1 calc R . .
N2 N 0.2572(2) 0.7014(3) 0.42126(14) 0.0351(13) Uani 1 1 d . . .
C21' C 0.2293(3) 0.7982(4) 0.41148(19) 0.0448(18) Uani 1 1 d . . .
H21A H 0.2694 0.8406 0.4074 0.054 Uiso 1 1 calc R . .
H21B H 0.2046 0.8221 0.4344 0.054 Uiso 1 1 calc R . .
C22' C 0.1799(3) 0.8046(4) 0.37568(19) 0.0509(19) Uani 1 1 d . . .
H22A H 0.2002 0.7715 0.3537 0.076 Uiso 1 1 calc R . .
H22B H 0.1725 0.8709 0.3687 0.076 Uiso 1 1 calc R . .
H22C H 0.1351 0.7756 0.3816 0.076 Uiso 1 1 calc R . .
C23' C 0.3089(3) 0.6721(4) 0.39076(18) 0.0468(18) Uani 1 1 d . . .
H23A H 0.2862 0.6804 0.3644 0.056 Uiso 1 1 calc R . .
H23B H 0.3188 0.6041 0.3942 0.056 Uiso 1 1 calc R . .
C24' C 0.3783(3) 0.7247(5) 0.3917(2) 0.068(2) Uani 1 1 d . . .
H24A H 0.3695 0.7926 0.3902 0.102 Uiso 1 1 calc R . .
H24B H 0.4053 0.7052 0.3693 0.102 Uiso 1 1 calc R . .
H24C H 0.4046 0.7101 0.4162 0.102 Uiso 1 1 calc R . .
C25' C 0.2929(3) 0.7080(4) 0.46165(18) 0.0410(17) Uani 1 1 d . . .
H25A H 0.2583 0.7293 0.4805 0.049 Uiso 1 1 calc R . .
H25B H 0.3301 0.7562 0.4610 0.049 Uiso 1 1 calc R . .
C26' C 0.3248(3) 0.6160(4) 0.47627(19) 0.054(2) Uani 1 1 d . . .
H26A H 0.2887 0.5672 0.4763 0.080 Uiso 1 1 calc R . .
H26B H 0.3445 0.6246 0.5030 0.080 Uiso 1 1 calc R . .
H26C H 0.3618 0.5968 0.4590 0.080 Uiso 1 1 calc R . .
C27' C 0.1997(3) 0.6297(4) 0.4200(2) 0.054(2) Uani 1 1 d . . .
H27D H 0.2202 0.5667 0.4252 0.065 Uiso 1 1 calc R . .
H27E H 0.1777 0.6287 0.3932 0.065 Uiso 1 1 calc R . .
C28' C 0.1438(3) 0.6480(5) 0.4492(2) 0.065(2) Uani 1 1 d . . .
H28A H 0.1652 0.6502 0.4758 0.097 Uiso 1 1 calc R . .
H28B H 0.1091 0.5973 0.4476 0.097 Uiso 1 1 calc R . .
H28C H 0.1209 0.7083 0.4432 0.097 Uiso 1 1 calc R . .
N3 N 0.4962(2) 0.2082(3) 0.28873(15) 0.0397(14) Uani 1 1 d . . .
C31' C 0.4270(3) 0.2074(4) 0.26470(19) 0.0439(18) Uani 1 1 d . . .
H31A H 0.3925 0.1713 0.2795 0.053 Uiso 1 1 calc R . .
H31B H 0.4098 0.2729 0.2624 0.053 Uiso 1 1 calc R . .
C32' C 0.4292(4) 0.1667(5) 0.2244(2) 0.069(2) Uani 1 1 d . . .
H32A H 0.4636 0.2011 0.2094 0.103 Uiso 1 1 calc R . .
H32B H 0.3830 0.1722 0.2112 0.103 Uiso 1 1 calc R . .
H32C H 0.4426 0.1002 0.2262 0.103 Uiso 1 1 calc R . .
C33' C 0.5229(3) 0.1091(4) 0.29424(19) 0.0475(18) Uani 1 1 d . . .
H33A H 0.5699 0.1118 0.3073 0.057 Uiso 1 1 calc R . .
H33B H 0.5280 0.0804 0.2681 0.057 Uiso 1 1 calc R . .
C34' C 0.4772(3) 0.0456(4) 0.3180(2) 0.062(2) Uani 1 1 d . . .
H34A H 0.4711 0.0735 0.3439 0.093 Uiso 1 1 calc R . .
H34B H 0.4994 -0.0163 0.3211 0.093 Uiso 1 1 calc R . .
H34C H 0.4315 0.0383 0.3043 0.093 Uiso 1 1 calc R . .
C35' C 0.4806(3) 0.2540(4) 0.32764(18) 0.0449(18) Uani 1 1 d . . .
H35A H 0.4645 0.3192 0.3225 0.054 Uiso 1 1 calc R . .
H35B H 0.4417 0.2194 0.3393 0.054 Uiso 1 1 calc R . .
C36' C 0.5408(4) 0.2573(5) 0.3572(2) 0.069(2) Uani 1 1 d . . .
H36A H 0.5536 0.1930 0.3651 0.104 Uiso 1 1 calc R . .
H36B H 0.5272 0.2930 0.3802 0.104 Uiso 1 1 calc R . .
H36C H 0.5808 0.2879 0.3455 0.104 Uiso 1 1 calc R . .
C37' C 0.5513(3) 0.2606(5) 0.2675(2) 0.0529(19) Uani 1 1 d . . .
H37D H 0.5593 0.2276 0.2425 0.063 Uiso 1 1 calc R . .
H37E H 0.5954 0.2581 0.2835 0.063 Uiso 1 1 calc R . .
C38' C 0.5344(4) 0.3644(5) 0.2582(2) 0.077(3) Uani 1 1 d . . .
H38D H 0.4920 0.3680 0.2413 0.116 Uiso 1 1 calc R . .
H38E H 0.5734 0.3929 0.2448 0.116 Uiso 1 1 calc R . .
H38F H 0.5271 0.3984 0.2827 0.116 Uiso 1 1 calc R . .
S1' S 0.37350(11) 0.38239(16) 0.09637(6) 0.0732(6) Uani 1 1 d . . .
O1' O 0.4311(3) 0.4497(4) 0.09938(18) 0.109(2) Uani 1 1 d . . .
C1' C 0.3961(5) 0.2914(6) 0.0631(2) 0.104(3) Uani 1 1 d . . .
H1'1 H 0.3978 0.3173 0.0366 0.155 Uiso 1 1 calc R . .
H1'2 H 0.3610 0.2412 0.0635 0.155 Uiso 1 1 calc R . .
H1'3 H 0.4419 0.2656 0.0711 0.155 Uiso 1 1 calc R . .
C2' C 0.3814(5) 0.3147(5) 0.1390(2) 0.104(3) Uani 1 1 d . . .
H2'1 H 0.4306 0.2985 0.1443 0.156 Uiso 1 1 calc R . .
H2'2 H 0.3539 0.2569 0.1356 0.156 Uiso 1 1 calc R . .
H2'3 H 0.3641 0.3507 0.1611 0.156 Uiso 1 1 calc R . .
S2' S 0.2256(2) 0.8146(4) 0.07642(13) 0.0634(13) Uani 0.60 1 d PD A 1
O2' O 0.2115(6) 0.8698(10) 0.0396(3) 0.103(5) Uani 0.60 1 d PD A 1
C3' C 0.3051(4) 0.8544(7) 0.0974(3) 0.106(3) Uani 0.60 1 d PD A 1
H3'1 H 0.3432 0.8358 0.0808 0.158 Uiso 0.60 1 calc PR A 1
H3'2 H 0.3125 0.8264 0.1235 0.158 Uiso 0.60 1 calc PR A 1
H3'3 H 0.3040 0.9231 0.0997 0.158 Uiso 0.60 1 calc PR A 1
C4' C 0.1717(4) 0.8555(6) 0.1119(2) 0.099(3) Uani 0.60 1 d PD A 1
H4'1 H 0.1232 0.8396 0.1045 0.148 Uiso 0.60 1 calc PR A 1
H4'2 H 0.1765 0.9240 0.1141 0.148 Uiso 0.60 1 calc PR A 1
H4'3 H 0.1848 0.8261 0.1371 0.148 Uiso 0.60 1 calc PR A 1
S2" S 0.2229(5) 0.8644(7) 0.0697(3) 0.115(4) Uani 0.40 1 d PD B 2
O2" O 0.2127(8) 0.7706(10) 0.0495(5) 0.088(5) Uani 0.40 1 d PD B 2
C3" C 0.3051(4) 0.8544(7) 0.0974(3) 0.106(3) Uani 0.40 1 d PD B 2
H3"1 H 0.3437 0.8577 0.0795 0.158 Uiso 0.40 1 calc PR B 2
H3"2 H 0.3068 0.7940 0.1113 0.158 Uiso 0.40 1 calc PR B 2
H3"3 H 0.3092 0.9060 0.1164 0.158 Uiso 0.40 1 calc PR B 2
C4" C 0.1717(4) 0.8555(6) 0.1119(2) 0.099(3) Uani 0.40 1 d PD B 2
H4"1 H 0.1222 0.8616 0.1040 0.148 Uiso 0.40 1 calc PR B 2
H4"2 H 0.1849 0.9058 0.1304 0.148 Uiso 0.40 1 calc PR B 2
H4"3 H 0.1798 0.7942 0.1244 0.148 Uiso 0.40 1 calc PR B 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Cu1 S5 110.61(7) . . ?
S2 Cu1 S3 105.75(6) . . ?
S5 Cu1 S3 114.46(7) . . ?
S2 Cu1 S1 104.57(7) . . ?
S5 Cu1 S1 117.64(7) . . ?
S3 Cu1 S1 102.66(7) . . ?
S8 Fe1 S4 122.92(7) . . ?
S8 Fe1 S2 107.46(7) . . ?
S4 Fe1 S2 105.52(6) . . ?
S8 Fe1 S1 114.04(6) . . ?
S4 Fe1 S1 104.59(6) . . ?
S2 Fe1 S1 99.58(6) . . ?
S7 Fe2 S1 105.32(7) . . ?
S7 Fe2 S3 114.18(7) . . ?
S1 Fe2 S3 102.09(6) . . ?
S7 Fe2 S4 120.23(6) . . ?
S1 Fe2 S4 106.86(6) . . ?
S3 Fe2 S4 106.41(6) . . ?
S9 Fe3 S4 123.85(7) . . ?
S9 Fe3 S3 107.52(7) . . ?
S4 Fe3 S3 104.30(6) . . ?
S9 Fe3 S2 113.35(7) . . ?
S4 Fe3 S2 104.85(6) . . ?
S3 Fe3 S2 100.12(6) . . ?
Cu1 S1 Fe2 74.80(5) . . ?
Cu1 S1 Fe1 75.04(5) . . ?
Fe2 S1 Fe1 72.13(5) . . ?
Cu1 S2 Fe1 76.11(5) . . ?
Cu1 S2 Fe3 75.35(6) . . ?
Fe1 S2 Fe3 72.59(5) . . ?
Cu1 S3 Fe2 74.82(5) . . ?
Cu1 S3 Fe3 74.80(5) . . ?
Fe2 S3 Fe3 72.37(5) . . ?
Fe2 S4 Fe1 72.82(5) . . ?
Fe2 S4 Fe3 73.00(5) . . ?
Fe1 S4 Fe3 74.03(5) . . ?
C7 S5 Cu1 101.9(3) . . ?
C13 S7 Fe2 114.85(19) . . ?
C33 S8 Fe1 115.7(2) . . ?
C53 S9 Fe3 115.3(2) . . ?
C11 S11 C1 107.2(3) . . ?
C2 S12 C21 100.1(3) . . ?
C3 S13 C31 105.0(3) . . ?
C41 S14 C4 101.4(3) . . ?
C5 S15 C51 105.6(3) . . ?
C6 S16 C61 100.1(3) . . ?
C6 C1 C2 120.3(5) . . ?
C6 C1 S11 117.1(4) . . ?
C2 C1 S11 121.9(4) . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 S12 119.6(4) . . ?
C3 C2 S12 120.5(4) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 S13 121.9(4) . . ?
C2 C3 S13 117.1(4) . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 S14 121.1(4) . . ?
C5 C4 S14 118.4(4) . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 S15 117.8(4) . . ?
C6 C5 S15 121.3(4) . . ?
C1 C6 C5 119.2(5) . . ?
C1 C6 S16 120.5(4) . . ?
C5 C6 S16 119.8(4) . . ?
C8 C7 S5 115.0(6) . . ?
C8 C7 H7A 108.5 . . ?
S5 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
S5 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 C16 119.4(6) . . ?
C12 C11 S11 125.2(4) . . ?
C16 C11 S11 115.2(5) . . ?
C13 C12 C11 121.4(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 S7 122.7(4) . . ?
C14 C13 S7 118.4(5) . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 C17 118.6(6) . . ?
C13 C14 C17 121.7(5) . . ?
C14 C15 C16 122.8(6) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 117.9(5) . . ?
C15 C16 C18 121.3(5) . . ?
C11 C16 C18 120.8(6) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 119.3(6) . . ?
C26 C21 S12 122.4(5) . . ?
C22 C21 S12 118.0(6) . . ?
C21 C22 C23 119.1(8) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 122.1(8) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.2(7) . . ?
C23 C24 C27 121.5(9) . . ?
C25 C24 C27 120.3(9) . . ?
C24 C25 C26 120.6(8) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.7(7) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
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 120.9(5) . . ?
C32 C31 S13 120.2(5) . . ?
C36 C31 S13 118.6(5) . . ?
C33 C32 C31 122.0(5) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 117.9(5) . . ?
C32 C33 S8 123.2(5) . . ?
C34 C33 S8 118.9(4) . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 C38 119.6(6) . . ?
C33 C34 C38 121.6(6) . . ?
C36 C35 C34 124.1(6) . . ?
C36 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
C35 C36 C31 116.2(6) . . ?
C35 C36 C37 121.1(6) . . ?
C31 C36 C37 122.6(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C41 C46 117.9(6) . . ?
C42 C41 S14 119.2(5) . . ?
C46 C41 S14 122.6(5) . . ?
C41 C42 C43 121.3(7) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 121.2(6) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 117.1(6) . . ?
C43 C44 C47 121.8(6) . . ?
C45 C44 C47 121.1(7) . . ?
C44 C45 C46 121.9(7) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C41 C46 C45 120.5(6) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
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 . . ?
C52 C51 C56 120.2(6) . . ?
C52 C51 S15 122.7(4) . . ?
C56 C51 S15 116.7(5) . . ?
C51 C52 C53 122.6(5) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C52 C53 C54 117.3(5) . . ?
C52 C53 S9 124.0(4) . . ?
C54 C53 S9 118.6(5) . . ?
C55 C54 C53 118.8(6) . . ?
C55 C54 C58 120.5(5) . . ?
C53 C54 C58 120.6(6) . . ?
C54 C55 C56 124.8(6) . . ?
C54 C55 H55 117.6 . . ?
C56 C55 H55 117.6 . . ?
C51 C56 C55 116.1(6) . . ?
C51 C56 C57 121.0(6) . . ?
C55 C56 C57 122.9(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C61 C66 118.6(6) . . ?
C62 C61 S16 123.5(5) . . ?
C66 C61 S16 117.7(5) . . ?
C61 C62 C63 121.5(6) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C64 121.3(7) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C65 C64 C63 116.0(6) . . ?
C65 C64 C67 123.4(7) . . ?
C63 C64 C67 120.5(7) . . ?
C64 C65 C66 123.6(6) . . ?
C64 C65 H65 118.2 . . ?
C66 C65 H65 118.2 . . ?
C61 C66 C65 118.8(6) . . ?
C61 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
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 . . ?
C11' N1 C15' 105.7(5) . . ?
C11' N1 C13' 111.8(5) . . ?
C15' N1 C13' 112.1(5) . . ?
C11' N1 C17' 112.3(5) . . ?
C15' N1 C17' 109.7(5) . . ?
C13' N1 C17' 105.4(5) . . ?
N1 C11' C12' 115.6(5) . . ?
N1 C11' H11A 108.4 . . ?
C12' C11' H11A 108.4 . . ?
N1 C11' H11B 108.4 . . ?
C12' C11' H11B 108.4 . . ?
H11A C11' H11B 107.4 . . ?
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 115.7(5) . . ?
C14' C13' H13A 108.4 . . ?
N1 C13' H13A 108.4 . . ?
C14' C13' H13B 108.4 . . ?
N1 C13' H13B 108.4 . . ?
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' 115.6(5) . . ?
N1 C15' H15A 108.4 . . ?
C16' C15' H15A 108.4 . . ?
N1 C15' H15B 108.4 . . ?
C16' C15' H15B 108.4 . . ?
H15A C15' H15B 107.4 . . ?
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 114.8(5) . . ?
C18' C17' H17D 108.6 . . ?
N1 C17' H17D 108.6 . . ?
C18' C17' H17E 108.6 . . ?
N1 C17' H17E 108.6 . . ?
H17D C17' H17E 107.6 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C27' N2 C21' 111.0(5) . . ?
C27' N2 C25' 111.8(5) . . ?
C21' N2 C25' 106.8(4) . . ?
C27' N2 C23' 106.9(5) . . ?
C21' N2 C23' 109.5(5) . . ?
C25' N2 C23' 110.9(4) . . ?
N2 C21' C22' 115.9(5) . . ?
N2 C21' H21A 108.3 . . ?
C22' C21' H21A 108.3 . . ?
N2 C21' H21B 108.3 . . ?
C22' C21' H21B 108.3 . . ?
H21A C21' H21B 107.4 . . ?
C21' C22' H22A 109.5 . . ?
C21' C22' H22B 109.5 . . ?
H22A C22' H22B 109.5 . . ?
C21' C22' H22C 109.5 . . ?
H22A C22' H22C 109.5 . . ?
H22B C22' H22C 109.5 . . ?
N2 C23' C24' 116.2(5) . . ?
N2 C23' H23A 108.2 . . ?
C24' C23' H23A 108.2 . . ?
N2 C23' H23B 108.2 . . ?
C24' C23' H23B 108.2 . . ?
H23A C23' H23B 107.4 . . ?
C23' C24' H24A 109.5 . . ?
C23' C24' H24B 109.5 . . ?
H24A C24' H24B 109.5 . . ?
C23' C24' H24C 109.5 . . ?
H24A C24' H24C 109.5 . . ?
H24B C24' H24C 109.5 . . ?
N2 C25' C26' 114.0(5) . . ?
N2 C25' H25A 108.7 . . ?
C26' C25' H25A 108.7 . . ?
N2 C25' H25B 108.7 . . ?
C26' C25' H25B 108.7 . . ?
H25A C25' H25B 107.6 . . ?
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 . . ?
N2 C27' C28' 113.7(5) . . ?
N2 C27' H27D 108.8 . . ?
C28' C27' H27D 108.8 . . ?
N2 C27' H27E 108.8 . . ?
C28' C27' H27E 108.8 . . ?
H27D C27' H27E 107.7 . . ?
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 . . ?
C37' N3 C33' 106.4(5) . . ?
C37' N3 C35' 112.1(5) . . ?
C33' N3 C35' 111.7(5) . . ?
C37' N3 C31' 110.8(5) . . ?
C33' N3 C31' 110.0(4) . . ?
C35' N3 C31' 105.9(5) . . ?
C32' C31' N3 116.1(5) . . ?
C32' C31' H31A 108.3 . . ?
N3 C31' H31A 108.3 . . ?
C32' C31' H31B 108.3 . . ?
N3 C31' H31B 108.3 . . ?
H31A C31' H31B 107.4 . . ?
C31' C32' H32A 109.5 . . ?
C31' C32' H32B 109.5 . . ?
H32A C32' H32B 109.5 . . ?
C31' C32' H32C 109.5 . . ?
H32A C32' H32C 109.5 . . ?
H32B C32' H32C 109.5 . . ?
N3 C33' C34' 115.0(5) . . ?
N3 C33' H33A 108.5 . . ?
C34' C33' H33A 108.5 . . ?
N3 C33' H33B 108.5 . . ?
C34' C33' H33B 108.5 . . ?
H33A C33' H33B 107.5 . . ?
C33' C34' H34A 109.5 . . ?
C33' C34' H34B 109.5 . . ?
H34A C34' H34B 109.5 . . ?
C33' C34' H34C 109.5 . . ?
H34A C34' H34C 109.5 . . ?
H34B C34' H34C 109.5 . . ?
C36' C35' N3 115.3(5) . . ?
C36' C35' H35A 108.5 . . ?
N3 C35' H35A 108.5 . . ?
C36' C35' H35B 108.5 . . ?
N3 C35' H35B 108.5 . . ?
H35A C35' H35B 107.5 . . ?
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 . . ?
N3 C37' C38' 115.4(5) . . ?
N3 C37' H37D 108.4 . . ?
C38' C37' H37D 108.4 . . ?
N3 C37' H37E 108.4 . . ?
C38' C37' H37E 108.4 . . ?
H37D C37' H37E 107.5 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
O1' S1' C2' 105.2(4) . . ?
O1' S1' C1' 108.5(4) . . ?
C2' S1' C1' 96.6(4) . . ?
S1' C1' H1'1 109.5 . . ?
S1' C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
S1' C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
S1' C2' H2'1 109.5 . . ?
S1' C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
S1' C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
O2' S2' C4' 108.6(6) . . ?
O2' S2' C3' 107.4(7) . . ?
C4' S2' C3' 98.1(5) . . ?
S2' C3' H3'1 109.5 . . ?
S2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
S2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
S2' C4' H4'1 109.5 . . ?
S2' C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
S2' C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S2 2.2501(18) . ?
Cu1 S5 2.2796(19) . ?
Cu1 S3 2.2873(17) . ?
Cu1 S1 2.2895(17) . ?
Fe1 S8 2.2760(18) . ?
Fe1 S4 2.3131(17) . ?
Fe1 S2 2.3426(17) . ?
Fe1 S1 2.3597(18) . ?
Fe2 S7 2.2931(18) . ?
Fe2 S1 2.2970(17) . ?
Fe2 S3 2.2982(17) . ?
Fe2 S4 2.3063(17) . ?
Fe3 S9 2.2753(17) . ?
Fe3 S4 2.3137(17) . ?
Fe3 S3 2.3558(18) . ?
Fe3 S2 2.3628(17) . ?
S5 C7 1.836(7) . ?
S7 C13 1.768(6) . ?
S8 C33 1.753(6) . ?
S9 C53 1.759(6) . ?
S11 C11 1.769(6) . ?
S11 C1 1.777(6) . ?
S12 C2 1.773(5) . ?
S12 C21 1.783(7) . ?
S13 C3 1.779(5) . ?
S13 C31 1.790(6) . ?
S14 C41 1.774(6) . ?
S14 C4 1.782(6) . ?
S15 C5 1.778(5) . ?
S15 C51 1.781(6) . ?
S16 C6 1.778(5) . ?
S16 C61 1.787(6) . ?
C1 C6 1.401(7) . ?
C1 C2 1.412(7) . ?
C2 C3 1.414(7) . ?
C3 C4 1.375(7) . ?
C4 C5 1.408(7) . ?
C5 C6 1.410(7) . ?
C7 C8 1.485(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.404(7) . ?
C11 C16 1.418(7) . ?
C12 C13 1.380(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(8) . ?
C14 C15 1.377(8) . ?
C14 C17 1.523(8) . ?
C15 C16 1.380(8) . ?
C15 H15 0.9500 . ?
C16 C18 1.508(7) . ?
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 1.359(8) . ?
C21 C22 1.390(8) . ?
C22 C23 1.391(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(10) . ?
C24 C27 1.523(10) . ?
C25 C26 1.404(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.394(7) . ?
C31 C36 1.403(8) . ?
C32 C33 1.380(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(7) . ?
C34 C35 1.393(8) . ?
C34 C38 1.514(7) . ?
C35 C36 1.379(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.505(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.358(8) . ?
C41 C46 1.375(8) . ?
C42 C43 1.391(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.364(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(8) . ?
C44 C47 1.515(8) . ?
C45 C46 1.377(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 C52 1.384(7) . ?
C51 C56 1.395(7) . ?
C52 C53 1.389(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.416(7) . ?
C54 C55 1.355(8) . ?
C54 C58 1.504(8) . ?
C55 C56 1.395(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.527(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 C62 1.359(8) . ?
C61 C66 1.385(8) . ?
C62 C63 1.380(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.369(8) . ?
C64 C67 1.507(8) . ?
C65 C66 1.387(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N1 C11' 1.477(7) . ?
N1 C15' 1.509(7) . ?
N1 C13' 1.520(7) . ?
N1 C17' 1.530(7) . ?
C11' C12' 1.538(9) . ?
C11' H11A 0.9900 . ?
C11' H11B 0.9900 . ?
C12' H12A 0.9800 . ?
C12' H12B 0.9800 . ?
C12' H12C 0.9800 . ?
C13' C14' 1.483(8) . ?
C13' H13A 0.9900 . ?
C13' H13B 0.9900 . ?
C14' H14A 0.9800 . ?
C14' H14B 0.9800 . ?
C14' H14C 0.9800 . ?
C15' C16' 1.511(9) . ?
C15' H15A 0.9900 . ?
C15' H15B 0.9900 . ?
C16' H16A 0.9800 . ?
C16' H16B 0.9800 . ?
C16' H16C 0.9800 . ?
C17' C18' 1.502(8) . ?
C17' H17D 0.9900 . ?
C17' H17E 0.9900 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
N2 C27' 1.500(7) . ?
N2 C21' 1.508(7) . ?
N2 C25' 1.516(7) . ?
N2 C23' 1.524(7) . ?
C21' C22' 1.517(8) . ?
C21' H21A 0.9900 . ?
C21' H21B 0.9900 . ?
C22' H22A 0.9800 . ?
C22' H22B 0.9800 . ?
C22' H22C 0.9800 . ?
C23' C24' 1.525(8) . ?
C23' H23A 0.9900 . ?
C23' H23B 0.9900 . ?
C24' H24A 0.9800 . ?
C24' H24B 0.9800 . ?
C24' H24C 0.9800 . ?
C25' C26' 1.518(7) . ?
C25' H25A 0.9900 . ?
C25' H25B 0.9900 . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C27' C28' 1.516(9) . ?
C27' H27D 0.9900 . ?
C27' H27E 0.9900 . ?
C28' H28A 0.9800 . ?
C28' H28B 0.9800 . ?
C28' H28C 0.9800 . ?
N3 C37' 1.502(7) . ?
N3 C33' 1.506(7) . ?
N3 C35' 1.520(7) . ?
N3 C31' 1.531(7) . ?
C31' C32' 1.494(8) . ?
C31' H31A 0.9900 . ?
C31' H31B 0.9900 . ?
C32' H32A 0.9800 . ?
C32' H32B 0.9800 . ?
C32' H32C 0.9800 . ?
C33' C34' 1.515(8) . ?
C33' H33A 0.9900 . ?
C33' H33B 0.9900 . ?
C34' H34A 0.9800 . ?
C34' H34B 0.9800 . ?
C34' H34C 0.9800 . ?
C35' C36' 1.501(8) . ?
C35' H35A 0.9900 . ?
C35' H35B 0.9900 . ?
C36' H36A 0.9800 . ?
C36' H36B 0.9800 . ?
C36' H36C 0.9800 . ?
C37' C38' 1.539(8) . ?
C37' H37D 0.9900 . ?
C37' H37E 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
S1' O1' 1.460(5) . ?
S1' C2' 1.746(7) . ?
S1' C1' 1.785(7) . ?
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' 1.496(10) . ?
S2' C4' 1.724(9) . ?
S2' C3' 1.750(9) . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
C4' H4'1 0.9800 . ?
C4' H4'2 0.9800 . ?
C4' H4'3 0.9800 . ?
S2" O2" 1.508(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Cu1 S1 Fe2 -92.09(6) . . . . ?
S5 Cu1 S1 Fe2 144.77(7) . . . . ?
S3 Cu1 S1 Fe2 18.14(6) . . . . ?
S2 Cu1 S1 Fe1 -16.95(6) . . . . ?
S5 Cu1 S1 Fe1 -140.09(7) . . . . ?
S3 Cu1 S1 Fe1 93.28(6) . . . . ?
S7 Fe2 S1 Cu1 -137.56(7) . . . . ?
S3 Fe2 S1 Cu1 -18.01(6) . . . . ?
S4 Fe2 S1 Cu1 93.50(6) . . . . ?
S7 Fe2 S1 Fe1 143.60(6) . . . . ?
S3 Fe2 S1 Fe1 -96.86(6) . . . . ?
S4 Fe2 S1 Fe1 14.66(6) . . . . ?
S8 Fe1 S1 Cu1 130.07(6) . . . . ?
S4 Fe1 S1 Cu1 -92.97(6) . . . . ?
S2 Fe1 S1 Cu1 15.96(6) . . . . ?
S8 Fe1 S1 Fe2 -151.41(6) . . . . ?
S4 Fe1 S1 Fe2 -14.45(6) . . . . ?
S2 Fe1 S1 Fe2 94.48(6) . . . . ?
S5 Cu1 S2 Fe1 144.57(6) . . . . ?
S3 Cu1 S2 Fe1 -90.98(6) . . . . ?
S1 Cu1 S2 Fe1 17.00(6) . . . . ?
S5 Cu1 S2 Fe3 -140.14(6) . . . . ?
S3 Cu1 S2 Fe3 -15.69(6) . . . . ?
S1 Cu1 S2 Fe3 92.29(6) . . . . ?
S8 Fe1 S2 Cu1 -135.25(6) . . . . ?
S4 Fe1 S2 Cu1 92.02(6) . . . . ?
S1 Fe1 S2 Cu1 -16.16(6) . . . . ?
S8 Fe1 S2 Fe3 146.03(6) . . . . ?
S4 Fe1 S2 Fe3 13.30(6) . . . . ?
S1 Fe1 S2 Fe3 -94.88(6) . . . . ?
S9 Fe3 S2 Cu1 129.09(7) . . . . ?
S4 Fe3 S2 Cu1 -93.00(6) . . . . ?
S3 Fe3 S2 Cu1 14.87(6) . . . . ?
S9 Fe3 S2 Fe1 -151.16(7) . . . . ?
S4 Fe3 S2 Fe1 -13.25(6) . . . . ?
S3 Fe3 S2 Fe1 94.62(6) . . . . ?
S2 Cu1 S3 Fe2 91.21(6) . . . . ?
S5 Cu1 S3 Fe2 -146.77(7) . . . . ?
S1 Cu1 S3 Fe2 -18.13(6) . . . . ?
S2 Cu1 S3 Fe3 15.77(6) . . . . ?
S5 Cu1 S3 Fe3 137.79(7) . . . . ?
S1 Cu1 S3 Fe3 -93.57(6) . . . . ?
S7 Fe2 S3 Cu1 131.13(7) . . . . ?
S1 Fe2 S3 Cu1 18.03(6) . . . . ?
S4 Fe2 S3 Cu1 -93.83(6) . . . . ?
S7 Fe2 S3 Fe3 -150.33(6) . . . . ?
S1 Fe2 S3 Fe3 96.56(6) . . . . ?
S4 Fe2 S3 Fe3 -15.29(6) . . . . ?
S9 Fe3 S3 Cu1 -133.26(6) . . . . ?
S4 Fe3 S3 Cu1 93.64(6) . . . . ?
S2 Fe3 S3 Cu1 -14.66(6) . . . . ?
S9 Fe3 S3 Fe2 148.19(6) . . . . ?
S4 Fe3 S3 Fe2 15.09(6) . . . . ?
S2 Fe3 S3 Fe2 -93.22(6) . . . . ?
S7 Fe2 S4 Fe1 -134.65(7) . . . . ?
S1 Fe2 S4 Fe1 -14.90(6) . . . . ?
S3 Fe2 S4 Fe1 93.60(6) . . . . ?
S7 Fe2 S4 Fe3 147.27(7) . . . . ?
S1 Fe2 S4 Fe3 -92.98(6) . . . . ?
S3 Fe2 S4 Fe3 15.53(6) . . . . ?
S8 Fe1 S4 Fe2 146.39(7) . . . . ?
S2 Fe1 S4 Fe2 -90.19(6) . . . . ?
S1 Fe1 S4 Fe2 14.33(6) . . . . ?
S8 Fe1 S4 Fe3 -136.90(7) . . . . ?
S2 Fe1 S4 Fe3 -13.48(6) . . . . ?
S1 Fe1 S4 Fe3 91.04(6) . . . . ?
S9 Fe3 S4 Fe2 -138.01(8) . . . . ?
S3 Fe3 S4 Fe2 -14.98(6) . . . . ?
S2 Fe3 S4 Fe2 89.80(6) . . . . ?
S9 Fe3 S4 Fe1 145.51(8) . . . . ?
S3 Fe3 S4 Fe1 -91.46(6) . . . . ?
S2 Fe3 S4 Fe1 13.32(6) . . . . ?
S2 Cu1 S5 C7 169.8(3) . . . . ?
S3 Cu1 S5 C7 50.5(3) . . . . ?
S1 Cu1 S5 C7 -70.2(3) . . . . ?
S1 Fe2 S7 C13 -153.6(2) . . . . ?
S3 Fe2 S7 C13 95.2(2) . . . . ?
S4 Fe2 S7 C13 -33.1(2) . . . . ?
S4 Fe1 S8 C33 -14.1(2) . . . . ?
S2 Fe1 S8 C33 -136.6(2) . . . . ?
S1 Fe1 S8 C33 114.0(2) . . . . ?
S4 Fe3 S9 C53 -16.6(2) . . . . ?
S3 Fe3 S9 C53 -138.2(2) . . . . ?
S2 Fe3 S9 C53 112.1(2) . . . . ?
C11 S11 C1 C6 -126.4(4) . . . . ?
C11 S11 C1 C2 63.9(5) . . . . ?
C6 C1 C2 C3 0.7(8) . . . . ?
S11 C1 C2 C3 170.1(4) . . . . ?
C6 C1 C2 S12 -171.7(4) . . . . ?
S11 C1 C2 S12 -2.3(7) . . . . ?
C21 S12 C2 C1 102.3(5) . . . . ?
C21 S12 C2 C3 -70.0(5) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
S12 C2 C3 C4 172.0(4) . . . . ?
C1 C2 C3 S13 -172.4(4) . . . . ?
S12 C2 C3 S13 -0.1(6) . . . . ?
C31 S13 C3 C4 50.6(5) . . . . ?
C31 S13 C3 C2 -137.4(4) . . . . ?
C2 C3 C4 C5 2.0(8) . . . . ?
S13 C3 C4 C5 173.7(4) . . . . ?
C2 C3 C4 S14 -170.9(4) . . . . ?
S13 C3 C4 S14 0.8(7) . . . . ?
C41 S14 C4 C3 102.1(5) . . . . ?
C41 S14 C4 C5 -70.9(5) . . . . ?
C3 C4 C5 C6 -4.1(8) . . . . ?
S14 C4 C5 C6 169.0(4) . . . . ?
C3 C4 C5 S15 -175.5(4) . . . . ?
S14 C4 C5 S15 -2.4(6) . . . . ?
C51 S15 C5 C4 -133.8(4) . . . . ?
C51 S15 C5 C6 54.9(5) . . . . ?
C2 C1 C6 C5 -2.8(8) . . . . ?
S11 C1 C6 C5 -172.7(4) . . . . ?
C2 C1 C6 S16 168.5(4) . . . . ?
S11 C1 C6 S16 -1.5(6) . . . . ?
C4 C5 C6 C1 4.5(8) . . . . ?
S15 C5 C6 C1 175.6(4) . . . . ?
C4 C5 C6 S16 -166.8(4) . . . . ?
S15 C5 C6 S16 4.3(7) . . . . ?
C61 S16 C6 C1 -71.1(5) . . . . ?
C61 S16 C6 C5 100.1(5) . . . . ?
Cu1 S5 C7 C8 89.0(6) . . . . ?
C1 S11 C11 C12 15.7(6) . . . . ?
C1 S11 C11 C16 -169.4(4) . . . . ?
C16 C11 C12 C13 -1.1(8) . . . . ?
S11 C11 C12 C13 173.6(4) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C11 C12 C13 S7 178.8(4) . . . . ?
Fe2 S7 C13 C12 28.2(5) . . . . ?
Fe2 S7 C13 C14 -153.7(4) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
S7 C13 C14 C15 -177.5(4) . . . . ?
C12 C13 C14 C17 -179.6(5) . . . . ?
S7 C13 C14 C17 2.1(8) . . . . ?
C13 C14 C15 C16 -1.7(9) . . . . ?
C17 C14 C15 C16 178.6(5) . . . . ?
C14 C15 C16 C11 1.2(9) . . . . ?
C14 C15 C16 C18 -176.0(5) . . . . ?
C12 C11 C16 C15 0.2(8) . . . . ?
S11 C11 C16 C15 -175.1(4) . . . . ?
C12 C11 C16 C18 177.4(5) . . . . ?
S11 C11 C16 C18 2.2(7) . . . . ?
C2 S12 C21 C26 -34.0(6) . . . . ?
C2 S12 C21 C22 151.0(5) . . . . ?
C26 C21 C22 C23 -1.4(10) . . . . ?
S12 C21 C22 C23 173.7(5) . . . . ?
C21 C22 C23 C24 1.5(12) . . . . ?
C22 C23 C24 C25 -0.4(12) . . . . ?
C22 C23 C24 C27 179.5(7) . . . . ?
C23 C24 C25 C26 -0.8(11) . . . . ?
C27 C24 C25 C26 179.3(7) . . . . ?
C22 C21 C26 C25 0.3(9) . . . . ?
S12 C21 C26 C25 -174.6(5) . . . . ?
C24 C25 C26 C21 0.9(10) . . . . ?
C3 S13 C31 C32 50.3(5) . . . . ?
C3 S13 C31 C36 -135.8(5) . . . . ?
C36 C31 C32 C33 -1.8(8) . . . . ?
S13 C31 C32 C33 171.9(4) . . . . ?
C31 C32 C33 C34 -1.6(8) . . . . ?
C31 C32 C33 S8 179.1(4) . . . . ?
Fe1 S8 C33 C32 -8.2(5) . . . . ?
Fe1 S8 C33 C34 172.5(4) . . . . ?
C32 C33 C34 C35 3.0(8) . . . . ?
S8 C33 C34 C35 -177.6(4) . . . . ?
C32 C33 C34 C38 -178.6(5) . . . . ?
S8 C33 C34 C38 0.8(8) . . . . ?
C33 C34 C35 C36 -1.3(9) . . . . ?
C38 C34 C35 C36 -179.7(6) . . . . ?
C34 C35 C36 C31 -2.0(9) . . . . ?
C34 C35 C36 C37 175.5(6) . . . . ?
C32 C31 C36 C35 3.5(8) . . . . ?
S13 C31 C36 C35 -170.4(4) . . . . ?
C32 C31 C36 C37 -173.9(6) . . . . ?
S13 C31 C36 C37 12.2(8) . . . . ?
C4 S14 C41 C42 146.7(5) . . . . ?
C4 S14 C41 C46 -39.1(6) . . . . ?
C46 C41 C42 C43 -3.0(9) . . . . ?
S14 C41 C42 C43 171.5(5) . . . . ?
C41 C42 C43 C44 1.6(10) . . . . ?
C42 C43 C44 C45 1.3(10) . . . . ?
C42 C43 C44 C47 -176.4(6) . . . . ?
C43 C44 C45 C46 -2.8(10) . . . . ?
C47 C44 C45 C46 174.9(6) . . . . ?
C42 C41 C46 C45 1.5(9) . . . . ?
S14 C41 C46 C45 -172.7(5) . . . . ?
C44 C45 C46 C41 1.4(10) . . . . ?
C5 S15 C51 C52 43.0(5) . . . . ?
C5 S15 C51 C56 -144.0(4) . . . . ?
C56 C51 C52 C53 -2.7(9) . . . . ?
S15 C51 C52 C53 170.0(4) . . . . ?
C51 C52 C53 C54 -1.5(8) . . . . ?
C51 C52 C53 S9 179.0(4) . . . . ?
Fe3 S9 C53 C52 0.8(6) . . . . ?
Fe3 S9 C53 C54 -178.7(4) . . . . ?
C52 C53 C54 C55 3.8(8) . . . . ?
S9 C53 C54 C55 -176.7(5) . . . . ?
C52 C53 C54 C58 -177.3(6) . . . . ?
S9 C53 C54 C58 2.2(8) . . . . ?
C53 C54 C55 C56 -2.0(10) . . . . ?
C58 C54 C55 C56 179.0(6) . . . . ?
C52 C51 C56 C55 4.4(8) . . . . ?
S15 C51 C56 C55 -168.7(4) . . . . ?
C52 C51 C56 C57 -175.8(5) . . . . ?
S15 C51 C56 C57 11.0(7) . . . . ?
C54 C55 C56 C51 -2.1(9) . . . . ?
C54 C55 C56 C57 178.1(6) . . . . ?
C6 S16 C61 C62 -35.2(6) . . . . ?
C6 S16 C61 C66 149.5(5) . . . . ?
C66 C61 C62 C63 2.2(10) . . . . ?
S16 C61 C62 C63 -173.0(5) . . . . ?
C61 C62 C63 C64 0.9(11) . . . . ?
C62 C63 C64 C65 -2.1(10) . . . . ?
C62 C63 C64 C67 174.8(6) . . . . ?
C63 C64 C65 C66 0.2(10) . . . . ?
C67 C64 C65 C66 -176.6(6) . . . . ?
C62 C61 C66 C65 -4.0(9) . . . . ?
S16 C61 C66 C65 171.5(5) . . . . ?
C64 C65 C66 C61 2.9(11) . . . . ?
C15' N1 C11' C12' -179.1(6) . . . . ?
C13' N1 C11' C12' 58.7(8) . . . . ?
C17' N1 C11' C12' -59.6(8) . . . . ?
C11' N1 C13' C14' 58.3(8) . . . . ?
C15' N1 C13' C14' -60.1(8) . . . . ?
C17' N1 C13' C14' -179.4(6) . . . . ?
C11' N1 C15' C16' 175.6(6) . . . . ?
C13' N1 C15' C16' -62.4(8) . . . . ?
C17' N1 C15' C16' 54.3(8) . . . . ?
C11' N1 C17' C18' -61.9(8) . . . . ?
C15' N1 C17' C18' 55.4(8) . . . . ?
C13' N1 C17' C18' 176.1(6) . . . . ?
C27' N2 C21' C22' -46.9(7) . . . . ?
C25' N2 C21' C22' -169.1(5) . . . . ?
C23' N2 C21' C22' 70.9(7) . . . . ?
C27' N2 C23' C24' -169.5(5) . . . . ?
C21' N2 C23' C24' 70.1(7) . . . . ?
C25' N2 C23' C24' -47.4(7) . . . . ?
C27' N2 C25' C26' 58.7(7) . . . . ?
C21' N2 C25' C26' -179.6(5) . . . . ?
C23' N2 C25' C26' -60.5(6) . . . . ?
C21' N2 C27' C28' -61.4(7) . . . . ?
C25' N2 C27' C28' 57.7(7) . . . . ?
C23' N2 C27' C28' 179.3(5) . . . . ?
C37' N3 C31' C32' 57.1(7) . . . . ?
C33' N3 C31' C32' -60.3(7) . . . . ?
C35' N3 C31' C32' 178.9(6) . . . . ?
C37' N3 C33' C34' 175.7(5) . . . . ?
C35' N3 C33' C34' 53.0(7) . . . . ?
C31' N3 C33' C34' -64.2(7) . . . . ?
C37' N3 C35' C36' -62.5(7) . . . . ?
C33' N3 C35' C36' 56.8(7) . . . . ?
C31' N3 C35' C36' 176.6(5) . . . . ?
C33' N3 C37' C38' 179.3(6) . . . . ?
C35' N3 C37' C38' -58.3(7) . . . . ?
C31' N3 C37' C38' 59.8(7) . . . . ?
