#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001512.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_7001512
loop_
_publ_author_name
'Ballmann, Joachim'
'Sun, Xianru'
'Dechert, Sebastian'
'Schneider, Benjamin'
'Meyer, Franc'
_publ_section_title
;
 A convenient ligand exchange pathway to [2Fe--2S] ferredoxin analogues
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4908
_journal_page_last               4917
_journal_paper_doi               10.1039/b901242g
_journal_year                    2009
_chemical_formula_moiety
'C24 H8 Cl8 Fe2 O4 S2 2-, 2(C8 H20 N +), 3(C4 H8 O)'
_chemical_formula_sum            'C52 H72 Cl8 Fe2 N2 O7 S2'
_chemical_formula_weight         1296.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.572(4)
_cell_angle_beta                 81.551(4)
_cell_angle_gamma                77.079(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1684(5)
_cell_length_b                   16.8066(8)
_cell_length_c                   20.4441(10)
_cell_measurement_reflns_used    55140
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      1.49
_cell_volume                     3001.1(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55140
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.7767
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         10268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0375
_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)+(0.0587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                8180
_reflns_number_total             10268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901242g.txt
_cod_data_source_block           5-ab4
_cod_database_code               7001512
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50277(4) 0.05284(2) 0.041068(18) 0.02231(10) Uani 1 1 d . . .
Fe2 Fe 0.58263(4) 0.42678(2) 0.484516(18) 0.02025(10) Uani 1 1 d . . .
S1 S 0.65291(8) -0.06926(4) 0.03528(3) 0.02696(16) Uani 1 1 d . . .
S2 S 0.64664(7) 0.54953(4) 0.46091(3) 0.02421(15) Uani 1 1 d . . .
Cl1 Cl 0.47171(8) -0.08329(4) 0.22430(3) 0.03061(16) Uani 1 1 d . . .
Cl2 Cl 0.60313(10) 0.13119(5) 0.36272(4) 0.0450(2) Uani 1 1 d . . .
Cl3 Cl 0.34417(13) 0.47061(5) 0.09626(5) 0.0619(3) Uani 1 1 d . . .
Cl4 Cl 0.65355(9) 0.26732(5) -0.07315(4) 0.0423(2) Uani 1 1 d . . .
Cl11 Cl 0.66637(8) 0.44989(5) 0.27337(4) 0.0424(2) Uani 1 1 d . . .
Cl12 Cl 1.14908(8) 0.20191(4) 0.26523(4) 0.03646(18) Uani 1 1 d . . .
Cl13 Cl 0.79025(10) -0.01313(4) 0.57158(4) 0.0435(2) Uani 1 1 d . . .
Cl14 Cl 0.64913(8) 0.27311(4) 0.66882(3) 0.03028(16) Uani 1 1 d . . .
N1 N -0.0068(2) -0.02442(14) 0.17325(11) 0.0267(5) Uani 1 1 d . . .
N2 N 0.8494(2) 0.51057(13) 0.65639(11) 0.0252(5) Uani 1 1 d . . .
O1 O 0.3904(2) 0.06493(11) 0.12570(9) 0.0255(4) Uani 1 1 d . . .
O2 O 0.6164(2) 0.13564(11) 0.04000(9) 0.0256(4) Uani 1 1 d . . .
O4 O 0.8673(3) 0.66232(16) 0.20960(13) 0.0564(7) Uani 1 1 d . . .
O5 O 0.7667(3) 0.87058(17) 0.37280(12) 0.0580(7) Uani 1 1 d . . .
O6 O 0.0315(4) 0.3915(2) 0.12697(17) 0.0818(10) Uani 1 1 d . . .
O11 O 0.59785(19) 0.36898(10) 0.41141(9) 0.0232(4) Uani 1 1 d . . .
O12 O 0.72999(19) 0.34716(10) 0.53048(8) 0.0215(4) Uani 1 1 d . . .
C1 C 0.4538(3) 0.07906(16) 0.17508(13) 0.0243(6) Uani 1 1 d . . .
C2 C 0.4869(3) 0.01659(16) 0.23064(13) 0.0252(6) Uani 1 1 d . . .
C3 C 0.5336(3) 0.03080(17) 0.28760(13) 0.0294(6) Uani 1 1 d . . .
H3 H 0.5512 -0.0113 0.3236 0.080 Uiso 1 1 calc R . .
C4 C 0.5537(3) 0.10934(18) 0.28993(13) 0.0300(6) Uani 1 1 d . . .
C5 C 0.5370(3) 0.17052(17) 0.23472(14) 0.0290(6) Uani 1 1 d . . .
H5 H 0.5577 0.2218 0.2362 0.080 Uiso 1 1 calc R . .
C6 C 0.4893(3) 0.15631(16) 0.17675(13) 0.0255(6) Uani 1 1 d . . .
C7 C 0.4793(3) 0.22409(16) 0.11852(13) 0.0267(6) Uani 1 1 d . . .
C8 C 0.4145(4) 0.30454(17) 0.12980(15) 0.0342(7) Uani 1 1 d . . .
H8 H 0.3661 0.3137 0.1719 0.080 Uiso 1 1 calc R . .
C9 C 0.4213(4) 0.37022(17) 0.07943(16) 0.0385(7) Uani 1 1 d . . .
C10 C 0.4929(4) 0.36005(18) 0.01669(15) 0.0392(7) Uani 1 1 d . . .
H10 H 0.4988 0.4051 -0.0169 0.080 Uiso 1 1 calc R . .
C11 C 0.5559(3) 0.28038(17) 0.00535(14) 0.0306(6) Uani 1 1 d . . .
C12 C 0.5503(3) 0.21051(16) 0.05375(13) 0.0253(6) Uani 1 1 d . . .
C13 C 0.1160(3) -0.05144(19) 0.11799(15) 0.0340(7) Uani 1 1 d . . .
H13A H 0.1580 -0.0040 0.0962 0.080 Uiso 1 1 calc R . .
H13B H 0.1961 -0.0921 0.1383 0.080 Uiso 1 1 calc R . .
C14 C 0.0638(4) -0.0877(2) 0.06562(15) 0.0404(8) Uani 1 1 d . . .
H14A H 0.0388 -0.1401 0.0850 0.080 Uiso 1 1 calc R . .
H14B H 0.1427 -0.0953 0.0295 0.080 Uiso 1 1 calc R . .
H14C H -0.0235 -0.0510 0.0489 0.080 Uiso 1 1 calc R . .
C15 C -0.1241(3) 0.04777(17) 0.14499(15) 0.0325(7) Uani 1 1 d . . .
H15A H -0.1653 0.0313 0.1096 0.080 Uiso 1 1 calc R . .
H15B H -0.2058 0.0596 0.1801 0.080 Uiso 1 1 calc R . .
C16 C -0.0664(4) 0.12645(19) 0.11717(18) 0.0459(8) Uani 1 1 d . . .
H16A H -0.0300 0.1451 0.1522 0.080 Uiso 1 1 calc R . .
H16B H -0.1468 0.1683 0.0996 0.080 Uiso 1 1 calc R . .
H16C H 0.0140 0.1157 0.0821 0.080 Uiso 1 1 calc R . .
C17 C 0.0702(3) -0.00080(19) 0.22524(15) 0.0347(7) Uani 1 1 d . . .
H17A H 0.1424 -0.0488 0.2426 0.080 Uiso 1 1 calc R . .
H17B H 0.1259 0.0413 0.2035 0.080 Uiso 1 1 calc R . .
C18 C -0.0341(4) 0.0311(2) 0.28340(16) 0.0428(8) Uani 1 1 d . . .
H18A H -0.0962 0.0832 0.2679 0.080 Uiso 1 1 calc R . .
H18B H 0.0244 0.0382 0.3164 0.080 Uiso 1 1 calc R . .
H18C H -0.0966 -0.0078 0.3029 0.080 Uiso 1 1 calc R . .
C19 C -0.0898(3) -0.09362(17) 0.20403(15) 0.0320(6) Uani 1 1 d . . .
H19A H -0.1670 -0.0739 0.2385 0.080 Uiso 1 1 calc R . .
H19B H -0.1401 -0.1061 0.1697 0.080 Uiso 1 1 calc R . .
C20 C 0.0078(4) -0.17257(19) 0.23436(18) 0.0469(8) Uani 1 1 d . . .
H20A H 0.0907 -0.1900 0.2021 0.080 Uiso 1 1 calc R . .
H20B H -0.0508 -0.2147 0.2472 0.080 Uiso 1 1 calc R . .
H20C H 0.0456 -0.1632 0.2731 0.080 Uiso 1 1 calc R . .
C21 C 0.7269(3) 0.33184(15) 0.38087(13) 0.0215(5) Uani 1 1 d . . .
C22 C 0.7715(3) 0.35934(16) 0.31363(13) 0.0252(6) Uani 1 1 d . . .
C23 C 0.8984(3) 0.32043(17) 0.27658(13) 0.0273(6) Uani 1 1 d . . .
H23 H 0.9228 0.3402 0.2317 0.080 Uiso 1 1 calc R . .
C24 C 0.9867(3) 0.25125(16) 0.30924(13) 0.0261(6) Uani 1 1 d . . .
C25 C 0.9509(3) 0.22281(15) 0.37550(13) 0.0256(6) Uani 1 1 d . . .
H25 H 1.0143 0.1771 0.3965 0.080 Uiso 1 1 calc R . .
C26 C 0.8211(3) 0.26089(15) 0.41249(13) 0.0216(5) Uani 1 1 d . . .
C27 C 0.7844(3) 0.22114(15) 0.48261(12) 0.0216(5) Uani 1 1 d . . .
C28 C 0.8006(3) 0.13537(15) 0.49438(13) 0.0243(6) Uani 1 1 d . . .
H28 H 0.8305 0.1058 0.4587 0.080 Uiso 1 1 calc R . .
C29 C 0.7729(3) 0.09371(15) 0.55831(14) 0.0277(6) Uani 1 1 d . . .
C30 C 0.7294(3) 0.13560(16) 0.61240(14) 0.0272(6) Uani 1 1 d . . .
H30 H 0.7123 0.1075 0.6554 0.080 Uiso 1 1 calc R . .
C31 C 0.7119(3) 0.22033(15) 0.60073(13) 0.0233(6) Uani 1 1 d . . .
C32 C 0.7398(3) 0.26609(14) 0.53701(13) 0.0210(5) Uani 1 1 d . . .
C33 C 0.8513(3) 0.43809(15) 0.62081(14) 0.0262(6) Uani 1 1 d . . .
H33A H 0.7639 0.4145 0.6391 0.080 Uiso 1 1 calc R . .
H33B H 0.8420 0.4588 0.5738 0.080 Uiso 1 1 calc R . .
C34 C 0.9910(3) 0.37002(16) 0.62615(14) 0.0308(6) Uani 1 1 d . . .
H34A H 1.0776 0.3914 0.6046 0.080 Uiso 1 1 calc R . .
H34B H 0.9804 0.3256 0.6047 0.080 Uiso 1 1 calc R . .
H34C H 1.0032 0.3499 0.6725 0.080 Uiso 1 1 calc R . .
C35 C 0.9736(3) 0.55569(17) 0.62471(15) 0.0299(6) Uani 1 1 d . . .
H35A H 0.9773 0.5966 0.6521 0.080 Uiso 1 1 calc R . .
H35B H 1.0689 0.5164 0.6252 0.080 Uiso 1 1 calc R . .
C36 C 0.9580(4) 0.59830(18) 0.55411(16) 0.0377(7) Uani 1 1 d . . .
H36A H 0.9438 0.5598 0.5274 0.080 Uiso 1 1 calc R . .
H36B H 1.0475 0.6189 0.5360 0.080 Uiso 1 1 calc R . .
H36C H 0.8728 0.6435 0.5538 0.080 Uiso 1 1 calc R . .
C37 C 0.8723(4) 0.48101(19) 0.72937(14) 0.0364(7) Uani 1 1 d . . .
H37A H 0.9748 0.4503 0.7319 0.080 Uiso 1 1 calc R . .
H37B H 0.8607 0.5289 0.7514 0.080 Uiso 1 1 calc R . .
C38 C 0.7663(4) 0.4272(2) 0.76736(16) 0.0485(9) Uani 1 1 d . . .
H38A H 0.6643 0.4574 0.7663 0.080 Uiso 1 1 calc R . .
H38B H 0.7884 0.4115 0.8129 0.080 Uiso 1 1 calc R . .
H38C H 0.7788 0.3786 0.7470 0.080 Uiso 1 1 calc R . .
C39 C 0.6962(3) 0.56691(16) 0.64858(14) 0.0289(6) Uani 1 1 d . . .
H39A H 0.6851 0.5822 0.6012 0.080 Uiso 1 1 calc R . .
H39B H 0.6190 0.5360 0.6687 0.080 Uiso 1 1 calc R . .
C40 C 0.6687(4) 0.64516(19) 0.67941(18) 0.0448(8) Uani 1 1 d . . .
H40A H 0.6730 0.6310 0.7268 0.080 Uiso 1 1 calc R . .
H40B H 0.5712 0.6777 0.6709 0.080 Uiso 1 1 calc R . .
H40C H 0.7445 0.6764 0.6601 0.080 Uiso 1 1 calc R . .
C41 C 0.7144(4) 0.6789(2) 0.23842(19) 0.0554(10) Uani 1 1 d . . .
H41A H 0.6890 0.7329 0.2524 0.080 Uiso 1 1 calc R . .
H41B H 0.6980 0.6377 0.2771 0.080 Uiso 1 1 calc R . .
C42 C 0.6205(5) 0.6761(3) 0.1861(2) 0.0681(12) Uani 1 1 d . . .
H42A H 0.5294 0.7185 0.1879 0.080 Uiso 1 1 calc R . .
H42B H 0.5926 0.6226 0.1921 0.080 Uiso 1 1 calc R . .
C43 C 0.7171(5) 0.6911(3) 0.1202(2) 0.0683(12) Uani 1 1 d . . .
H43A H 0.7243 0.6473 0.0940 0.080 Uiso 1 1 calc R . .
H43B H 0.6761 0.7435 0.0942 0.080 Uiso 1 1 calc R . .
C44 C 0.8675(6) 0.6917(3) 0.1399(2) 0.0772(13) Uani 1 1 d . . .
H44A H 0.9462 0.6565 0.1149 0.080 Uiso 1 1 calc R . .
H44B H 0.8866 0.7474 0.1300 0.080 Uiso 1 1 calc R . .
C51 C 0.6837(4) 0.80621(19) 0.38682(17) 0.0410(8) Uani 1 1 d . . .
H51A H 0.7436 0.7568 0.3708 0.080 Uiso 1 1 calc R . .
H51B H 0.5926 0.8228 0.3647 0.080 Uiso 1 1 calc R . .
C52 C 0.6449(4) 0.7896(2) 0.46127(18) 0.0517(9) Uani 1 1 d . . .
H52A H 0.6566 0.7308 0.4772 0.080 Uiso 1 1 calc R . .
H52B H 0.5424 0.8168 0.4743 0.080 Uiso 1 1 calc R . .
C53 C 0.7566(6) 0.8255(2) 0.4878(2) 0.0634(11) Uani 1 1 d . . .
H53A H 0.7120 0.8490 0.5279 0.080 Uiso 1 1 calc R . .
H53B H 0.8451 0.7836 0.4982 0.080 Uiso 1 1 calc R . .
C54 C 0.7952(6) 0.8893(3) 0.4340(2) 0.0781(14) Uani 1 1 d . . .
H54A H 0.7351 0.9428 0.4418 0.080 Uiso 1 1 calc R . .
H54B H 0.9006 0.8914 0.4322 0.080 Uiso 1 1 calc R . .
C61 C -0.0681(5) 0.4650(3) 0.1087(2) 0.0806(15) Uani 1 1 d . . .
H61A H -0.0158 0.5025 0.0772 0.080 Uiso 1 1 calc R . .
H61B H -0.1095 0.4912 0.1479 0.080 Uiso 1 1 calc R . .
C62 C -0.1903(6) 0.4469(4) 0.0780(3) 0.0908(17) Uani 1 1 d . . .
H62A H -0.2184 0.4889 0.0402 0.080 Uiso 1 1 calc R . .
H62B H -0.2784 0.4434 0.1102 0.080 Uiso 1 1 calc R . .
C63 C -0.1217(8) 0.3641(3) 0.0557(4) 0.124(3) Uani 1 1 d . . .
H63A H -0.1779 0.3226 0.0783 0.080 Uiso 1 1 calc R . .
H63B H -0.1212 0.3679 0.0077 0.080 Uiso 1 1 calc R . .
C64 C 0.0362(6) 0.3430(3) 0.0745(3) 0.0826(15) Uani 1 1 d . . .
H64A H 0.0652 0.2844 0.0908 0.080 Uiso 1 1 calc R . .
H64B H 0.1070 0.3578 0.0365 0.080 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 96.31(8) . . ?
O1 Fe1 S1 109.50(6) . 2_655 ?
O2 Fe1 S1 119.50(6) . 2_655 ?
O1 Fe1 S1 115.12(6) . . ?
O2 Fe1 S1 110.96(6) . . ?
S1 Fe1 S1 105.72(3) 2_655 . ?
O1 Fe1 Fe1 128.91(6) . 2_655 ?
O2 Fe1 Fe1 134.74(6) . 2_655 ?
S1 Fe1 Fe1 52.95(2) 2_655 2_655 ?
S1 Fe1 Fe1 52.76(2) . 2_655 ?
O11 Fe2 O12 95.29(7) . . ?
O11 Fe2 S2 113.79(6) . 2_666 ?
O12 Fe2 S2 115.99(6) . 2_666 ?
O11 Fe2 S2 116.43(6) . . ?
O12 Fe2 S2 111.13(6) . . ?
S2 Fe2 S2 104.59(2) 2_666 . ?
O11 Fe2 Fe2 133.93(5) . 2_666 ?
O12 Fe2 Fe2 130.76(6) . 2_666 ?
S2 Fe2 Fe2 52.34(2) 2_666 2_666 ?
S2 Fe2 Fe2 52.25(2) . 2_666 ?
Fe1 S1 Fe1 74.28(3) 2_655 . ?
Fe2 S2 Fe2 75.41(2) 2_666 . ?
C17 N1 C15 111.2(2) . . ?
C17 N1 C19 110.7(2) . . ?
C15 N1 C19 106.5(2) . . ?
C17 N1 C13 106.9(2) . . ?
C15 N1 C13 110.5(2) . . ?
C19 N1 C13 111.1(2) . . ?
C35 N2 C37 107.9(2) . . ?
C35 N2 C39 110.4(2) . . ?
C37 N2 C39 111.5(2) . . ?
C35 N2 C33 110.9(2) . . ?
C37 N2 C33 110.8(2) . . ?
C39 N2 C33 105.4(2) . . ?
C1 O1 Fe1 120.60(16) . . ?
C12 O2 Fe1 121.53(17) . . ?
C44 O4 C41 106.8(3) . . ?
C54 O5 C51 109.0(3) . . ?
C61 O6 C64 104.7(4) . . ?
C21 O11 Fe2 124.59(17) . . ?
C32 O12 Fe2 123.85(17) . . ?
O1 C1 C6 122.8(2) . . ?
O1 C1 C2 120.6(2) . . ?
C6 C1 C2 116.6(3) . . ?
C3 C2 C1 123.2(3) . . ?
C3 C2 Cl1 119.2(2) . . ?
C1 C2 Cl1 117.5(2) . . ?
C2 C3 C4 118.3(2) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 Cl2 119.7(2) . . ?
C5 C4 Cl2 119.6(2) . . ?
C4 C5 C6 120.9(3) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 117.9(2) . . ?
C1 C6 C7 122.6(2) . . ?
C8 C7 C12 119.3(2) . . ?
C8 C7 C6 118.7(2) . . ?
C12 C7 C6 121.6(2) . . ?
C9 C8 C7 120.6(3) . . ?
C8 C9 C10 121.9(3) . . ?
C8 C9 Cl3 119.3(2) . . ?
C10 C9 Cl3 118.7(2) . . ?
C9 C10 C11 117.4(3) . . ?
C10 C11 C12 123.8(3) . . ?
C10 C11 Cl4 117.6(2) . . ?
C12 C11 Cl4 118.6(2) . . ?
O2 C12 C11 120.7(2) . . ?
O2 C12 C7 122.3(2) . . ?
C11 C12 C7 116.9(2) . . ?
C14 C13 N1 114.7(2) . . ?
C16 C15 N1 114.9(2) . . ?
C18 C17 N1 115.0(3) . . ?
C20 C19 N1 115.1(2) . . ?
O11 C21 C22 120.5(2) . . ?
O11 C21 C26 122.8(2) . . ?
C22 C21 C26 116.7(2) . . ?
C23 C22 C21 124.2(2) . . ?
C23 C22 Cl11 117.0(2) . . ?
C21 C22 Cl11 118.83(19) . . ?
C24 C23 C22 117.3(2) . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 Cl12 120.0(2) . . ?
C23 C24 Cl12 118.8(2) . . ?
C24 C25 C26 121.6(2) . . ?
C25 C26 C21 119.1(2) . . ?
C25 C26 C27 117.7(2) . . ?
C21 C26 C27 123.1(2) . . ?
C28 C27 C32 119.5(2) . . ?
C28 C27 C26 117.5(2) . . ?
C32 C27 C26 123.0(2) . . ?
C29 C28 C27 120.9(2) . . ?
C30 C29 C28 121.1(2) . . ?
C30 C29 Cl13 118.8(2) . . ?
C28 C29 Cl13 120.1(2) . . ?
C31 C30 C29 118.0(2) . . ?
C30 C31 C32 123.6(2) . . ?
C30 C31 Cl14 117.7(2) . . ?
C32 C31 Cl14 118.73(19) . . ?
O12 C32 C31 119.9(2) . . ?
O12 C32 C27 123.1(2) . . ?
C31 C32 C27 116.9(2) . . ?
C34 C33 N2 114.9(2) . . ?
C36 C35 N2 115.1(2) . . ?
C38 C37 N2 115.0(3) . . ?
C40 C39 N2 115.1(2) . . ?
O4 C41 C42 106.8(3) . . ?
C41 C42 C43 105.6(4) . . ?
C44 C43 C42 104.2(4) . . ?
O4 C44 C43 108.3(4) . . ?
O5 C51 C52 107.5(3) . . ?
C51 C52 C53 103.4(3) . . ?
C54 C53 C52 104.6(3) . . ?
O5 C54 C53 108.6(3) . . ?
O6 C61 C62 108.8(5) . . ?
C61 C62 C63 103.2(4) . . ?
C64 C63 C62 105.3(5) . . ?
O6 C64 C63 104.4(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8992(17) . ?
Fe1 O2 1.9112(19) . ?
Fe1 S1 2.2073(8) 2_655 ?
Fe1 S1 2.2129(7) . ?
Fe1 Fe1 2.6688(8) 2_655 ?
Fe2 O11 1.8976(18) . ?
Fe2 O12 1.8996(17) . ?
Fe2 S2 2.2179(7) 2_666 ?
Fe2 S2 2.2207(7) . ?
Fe2 Fe2 2.7146(7) 2_666 ?
S1 Fe1 2.2073(8) 2_655 ?
S2 Fe2 2.2179(7) 2_666 ?
Cl1 C2 1.745(3) . ?
Cl2 C4 1.739(3) . ?
Cl3 C9 1.752(3) . ?
Cl4 C11 1.744(3) . ?
Cl11 C22 1.745(2) . ?
Cl12 C24 1.743(2) . ?
Cl13 C29 1.741(3) . ?
Cl14 C31 1.743(3) . ?
N1 C17 1.511(4) . ?
N1 C15 1.520(3) . ?
N1 C19 1.523(4) . ?
N1 C13 1.527(3) . ?
N2 C35 1.511(4) . ?
N2 C37 1.515(4) . ?
N2 C39 1.520(3) . ?
N2 C33 1.523(3) . ?
O1 C1 1.317(3) . ?
O2 C12 1.329(3) . ?
O4 C44 1.422(5) . ?
O4 C41 1.426(4) . ?
O5 C54 1.417(5) . ?
O5 C51 1.423(4) . ?
O6 C61 1.389(5) . ?
O6 C64 1.451(6) . ?
O11 C21 1.332(3) . ?
O12 C32 1.329(3) . ?
C1 C6 1.415(4) . ?
C1 C2 1.418(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.398(4) . ?
C6 C7 1.489(4) . ?
C7 C8 1.396(4) . ?
C7 C12 1.421(4) . ?
C8 C9 1.372(4) . ?
C9 C10 1.374(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.397(4) . ?
C13 C14 1.505(5) . ?
C15 C16 1.518(4) . ?
C17 C18 1.511(4) . ?
C19 C20 1.510(4) . ?
C21 C22 1.400(4) . ?
C21 C26 1.418(3) . ?
C22 C23 1.391(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.370(4) . ?
C25 C26 1.403(3) . ?
C26 C27 1.492(3) . ?
C27 C28 1.395(4) . ?
C27 C32 1.417(4) . ?
C28 C29 1.383(4) . ?
C29 C30 1.380(4) . ?
C30 C31 1.377(4) . ?
C31 C32 1.408(4) . ?
C33 C34 1.517(4) . ?
C35 C36 1.502(4) . ?
C37 C38 1.510(5) . ?
C39 C40 1.515(4) . ?
C41 C42 1.481(6) . ?
C42 C43 1.514(6) . ?
C43 C44 1.496(6) . ?
C51 C52 1.501(5) . ?
C52 C53 1.505(6) . ?
C53 C54 1.454(5) . ?
C61 C62 1.474(8) . ?
C62 C63 1.515(8) . ?
C63 C64 1.502(7) . ?
