# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_jz3078_0m
_database_code_depnum_ccdc_archive 'CCDC 1064089'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_audit_creation_date             2015-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            '[(18-crown-6)K]2[Fe(C3S5)2]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H32 Fe K O7 S10, C20 H40 K O8'
_chemical_formula_sum            'C42 H72 Fe K2 O15 S10'
_chemical_formula_weight         1271.65
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   9.6660(4)
_cell_length_b                   17.7362(8)
_cell_length_c                   17.9259(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.302(2)
_cell_angle_gamma                90
_cell_volume                     2977.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100.08
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0533 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.9564.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52038
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         1.148
_diffrn_ambient_temperature      100.08
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.816
_reflns_Friedel_fraction_max     0.808
_reflns_number_gt                10121
_reflns_number_total             11046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v.7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 
;
 Flack x determined using 4180 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11046
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 C39-C41 \\sim C47-C49 \\sim C40-C42 \\sim C50-C48
 with sigma of 0.02
 C45-C43 \\sim C44-C46 \\sim C38-C36 \\sim C37-C35
 with sigma of 0.02
 C45-C44 \\sim C37-C36
 with sigma of 0.02
 C48-C49 \\sim C40-C41
 with sigma of 0.02
 C47-C49 \\sim C48-C50 \\sim C39-C41 \\sim C40-C42
 with sigma of 0.02
 C38-O15 \\sim O15-C35
 with sigma of 0.02
 C46-O14 \\sim O14-C43
 with sigma of 0.02
 C35-O15 \\sim C46-O14
 with sigma of 0.02
 C50-O17 \\sim O17-C47
 with sigma of 0.02
 C39-O16 \\sim O16-C42
 with sigma of 0.02
 C47-C50 \\sim C42-C39
 with sigma of 0.02
 C38-C35 \\sim C43-C46
 with sigma of 0.02
3. Others
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(O14)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(C45)=Sof(H45A)=Sof(H45B)=1-FVAR(1)
 Sof(O15)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(1)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(O17)=1-FVAR(2)
 Sof(O16)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B), C29(H29A,H29B), C16(H16A,H16B), C13(H13A,H13B),
 C25(H25A,H25B), C9(H9A,H9B), C7(H7A,H7B), C22(H22A,H22B), C30(H30A,H30B),
 C21(H21A,H21B), C14(H14A,H14B), C17(H17A,H17B), C27(H27A,H27B), C26(H26A,H26B),
  C11(H11A,H11B), C24(H24A,H24B), C28(H28A,H28B), C12(H12A,H12B), C15(H15A,
 H15B), C10(H10A,H10B), C20(H20A,H20B), C32(H32A,H32B), C23(H23A,H23B),
 C33(H33A,H33B), C31(H31A,H31B), C19(H19A,H19B), C34(H34A,H34B), C40(H40A,H40B),
  C35(H35A,H35B), C37(H37A,H37B), C41(H41A,H41B), C38(H38A,H38B), C42(H42A,
 H42B), C36(H36A,H36B), C39(H39A,H39B), C46(H46A,H46B), C44(H44A,H44B),
 C43(H43A,H43B), C45(H45A,H45B), C47(H47A,H47B), C50(H50A,H50B), C48(H48A,H48B),
  C49(H49A,H49B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47324(8) 0.22585(4) 0.50317(5) 0.01906(17) Uani 1 1 d . . . . .
K1 K 0.19053(12) 0.02540(6) 0.60937(7) 0.0195(2) Uani 1 1 d . . . A 2
K2 K 0.72350(14) 0.51178(6) 0.25992(7) 0.0246(3) Uani 1 1 d . . . B 2
S3 S 0.58847(15) 0.16546(8) 0.77408(8) 0.0237(3) Uani 1 1 d . . . . .
S1 S 0.65992(14) 0.29539(7) 0.58198(8) 0.0218(3) Uani 1 1 d . . . . .
S4 S 0.78622(15) 0.27794(8) 0.75140(8) 0.0261(3) Uani 1 1 d . . . . .
S7 S 0.28859(15) 0.29871(8) 0.42684(8) 0.0227(3) Uani 1 1 d . . . . .
S2 S 0.43115(14) 0.15648(7) 0.60714(8) 0.0216(3) Uani 1 1 d . . . . .
S8 S 0.37987(15) 0.18929(8) 0.22788(8) 0.0244(3) Uani 1 1 d . . . . .
S6 S 0.52330(15) 0.16605(8) 0.39577(8) 0.0237(3) Uani 1 1 d . . . . .
S10 S 0.16978(18) 0.25606(9) 0.09262(9) 0.0349(4) Uani 1 1 d . . . . .
S9 S 0.18076(16) 0.29838(9) 0.25505(8) 0.0281(3) Uani 1 1 d . . . . .
S5 S 0.82348(19) 0.21275(10) 0.90875(9) 0.0384(4) Uani 1 1 d . . . . .
O13 O 0.8279(5) 0.3781(2) 0.2107(2) 0.0312(10) Uani 1 1 d . . . B 2
O3 O 0.3900(4) -0.0601(2) 0.7134(2) 0.0251(8) Uani 1 1 d . . . C 1
O6 O -0.0173(4) 0.1067(2) 0.5034(3) 0.0264(8) Uani 1 1 d . . . C 1
O2 O 0.1320(4) -0.0142(2) 0.7491(2) 0.0282(9) Uani 1 1 d . . . C 1
O12 O 0.8154(5) 0.5105(2) 0.1232(2) 0.0287(9) Uani 1 1 d . . . B 2
O11 O 0.7620(5) 0.6483(2) 0.1932(2) 0.0297(9) Uani 1 1 d . . . B 2
O4 O 0.4063(4) -0.0516(2) 0.5593(2) 0.0238(8) Uani 1 1 d . . . C 1
O1 O -0.0386(4) 0.0924(2) 0.6585(3) 0.0311(9) Uani 1 1 d . . . C 1
O9 O 0.6394(5) 0.5109(2) 0.3980(2) 0.0322(10) Uani 1 1 d . . . B 2
O10 O 0.6282(4) 0.6456(2) 0.3118(2) 0.0265(9) Uani 1 1 d . . . B 2
O5 O 0.2431(4) 0.0608(2) 0.4703(2) 0.0224(8) Uani 1 1 d . . . C 1
O8 O 0.6811(5) 0.3736(2) 0.3243(3) 0.0355(10) Uani 1 1 d . . . B 2
O7 O 0.0340(5) -0.0919(3) 0.5400(3) 0.0464(12) Uani 1 1 d . . . D 1
C8 C 0.5281(6) -0.0646(3) 0.6213(3) 0.0279(12) Uani 1 1 d . . . C 1
H8A H 0.5713 -0.0161 0.6422 0.033 Uiso 1 1 calc R . . C 1
H8B H 0.6004 -0.0940 0.6031 0.033 Uiso 1 1 calc R . . C 1
C18 C 0.3220(6) -0.1000(3) 0.7632(3) 0.0253(12) Uani 1 1 d . . . C 1
H18A H 0.3933 -0.1299 0.8007 0.030 Uiso 1 1 calc R . . C 1
H18B H 0.2498 -0.1350 0.7329 0.030 Uiso 1 1 calc R . . C 1
C29 C 0.6737(7) 0.7091(3) 0.2043(4) 0.0305(14) Uani 1 1 d . . . B 2
H29A H 0.5742 0.7003 0.1746 0.037 Uiso 1 1 calc R . . B 2
H29B H 0.7078 0.7568 0.1862 0.037 Uiso 1 1 calc R . . B 2
C16 C 0.0512(7) 0.0371(4) 0.7816(4) 0.0379(16) Uani 1 1 d . . . C 1
H16A H 0.1072 0.0833 0.7990 0.045 Uiso 1 1 calc R . . C 1
H16B H 0.0246 0.0140 0.8264 0.045 Uiso 1 1 calc R . . C 1
C13 C -0.1048(6) 0.1541(3) 0.5372(4) 0.0307(14) Uani 1 1 d . . . C 1
H13A H -0.1871 0.1729 0.4970 0.037 Uiso 1 1 calc R . . C 1
H13B H -0.0490 0.1981 0.5623 0.037 Uiso 1 1 calc R . . C 1
C25 C 0.8418(7) 0.3782(3) 0.1334(4) 0.0321(14) Uani 1 1 d . . . B 2
H25A H 0.7467 0.3736 0.0971 0.039 Uiso 1 1 calc R . . B 2
H25B H 0.9012 0.3350 0.1250 0.039 Uiso 1 1 calc R . . B 2
C9 C 0.4437(6) -0.0203(3) 0.4938(3) 0.0264(13) Uani 1 1 d . . . C 1
H9A H 0.4959 -0.0582 0.4706 0.032 Uiso 1 1 calc R . . C 1
H9B H 0.5065 0.0240 0.5092 0.032 Uiso 1 1 calc R . . C 1
C7 C 0.4804(7) -0.1073(4) 0.6819(4) 0.0323(14) Uani 1 1 d . . . C 1
H7A H 0.4278 -0.1531 0.6594 0.039 Uiso 1 1 calc R . . C 1
H7B H 0.5642 -0.1230 0.7228 0.039 Uiso 1 1 calc R . . C 1
C22 C -0.1156(7) -0.0915(4) 0.5064(4) 0.0353(14) Uani 1 1 d . . . D 1
H22A H -0.1460 -0.0424 0.4813 0.042 Uiso 1 1 calc R . . D 1
H22B H -0.1693 -0.1007 0.5459 0.042 Uiso 1 1 calc R . . D 1
C30 C 0.6798(7) 0.7144(3) 0.2883(4) 0.0300(13) Uani 1 1 d . . . B 2
H30A H 0.7794 0.7233 0.3179 0.036 Uiso 1 1 calc R . . B 2
H30B H 0.6203 0.7570 0.2978 0.036 Uiso 1 1 calc R . . B 2
C21 C -0.1407(8) -0.1541(4) 0.4479(4) 0.0421(17) Uani 1 1 d . . . D 1
H21A H -0.1278 -0.1362 0.3978 0.051 Uiso 1 1 calc R . . D 1
H21B H -0.2379 -0.1754 0.4404 0.051 Uiso 1 1 calc R . . D 1
O15 O 0.4288(7) 0.4869(4) 0.2160(4) 0.036(2) Uiso 0.673(12) 1 d D . P B 2
O16 O 0.9885(14) 0.5303(6) 0.3186(7) 0.055(3) Uiso 0.58(2) 1 d D . P B 2
C14 C -0.1564(6) 0.1084(4) 0.5958(4) 0.0346(15) Uani 1 1 d . . . C 1
H14A H -0.2296 0.1370 0.6141 0.042 Uiso 1 1 calc R . . C 1
H14B H -0.1999 0.0608 0.5723 0.042 Uiso 1 1 calc R . . C 1
C17 C 0.2519(6) -0.0441(3) 0.8045(3) 0.0286(13) Uani 1 1 d . . . C 1
H17A H 0.2203 -0.0690 0.8469 0.034 Uiso 1 1 calc R . . C 1
H17B H 0.3195 -0.0032 0.8265 0.034 Uiso 1 1 calc R . . C 1
C27 C 0.8761(8) 0.5812(3) 0.1111(4) 0.0340(15) Uani 1 1 d . . . B 2
H27A H 0.8977 0.5817 0.0599 0.041 Uiso 1 1 calc R . . B 2
H27B H 0.9664 0.5891 0.1507 0.041 Uiso 1 1 calc R . . B 2
C26 C 0.9106(7) 0.4507(4) 0.1206(4) 0.0326(14) Uani 1 1 d . . . B 2
H26A H 1.0003 0.4578 0.1609 0.039 Uiso 1 1 calc R . . B 2
H26B H 0.9340 0.4499 0.0698 0.039 Uiso 1 1 calc R . . B 2
C11 C 0.1292(6) 0.0964(3) 0.4158(3) 0.0262(12) Uani 1 1 d . . . C 1
H11A H 0.0612 0.0580 0.3882 0.031 Uiso 1 1 calc R . . C 1
H11B H 0.1673 0.1245 0.3775 0.031 Uiso 1 1 calc R . . C 1
C1 C 0.5624(6) 0.1990(3) 0.6797(3) 0.0206(11) Uani 1 1 d . . . . .
C24 C 0.7697(9) 0.3100(3) 0.2297(4) 0.0427(17) Uani 1 1 d . . . B 2
H24A H 0.8274 0.2668 0.2198 0.051 Uiso 1 1 calc R . . B 2
H24B H 0.6708 0.3038 0.1980 0.051 Uiso 1 1 calc R . . B 2
C28 C 0.7740(8) 0.6419(3) 0.1155(4) 0.0346(15) Uani 1 1 d . . . B 2
H28A H 0.8079 0.6902 0.0988 0.042 Uiso 1 1 calc R . . B 2
H28B H 0.6795 0.6303 0.0811 0.042 Uiso 1 1 calc R . . B 2
C12 C 0.0547(6) 0.1495(3) 0.4579(3) 0.0251(12) Uani 1 1 d . . . C 1
H12A H 0.1251 0.1834 0.4911 0.030 Uiso 1 1 calc R . . C 1
H12B H -0.0146 0.1807 0.4206 0.030 Uiso 1 1 calc R . . C 1
C15 C -0.0798(7) 0.0556(4) 0.7199(4) 0.0418(17) Uani 1 1 d . . . C 1
H15A H -0.1327 0.0088 0.7009 0.050 Uiso 1 1 calc R . . C 1
H15B H -0.1433 0.0889 0.7409 0.050 Uiso 1 1 calc R . . C 1
C10 C 0.3099(6) 0.0027(3) 0.4365(3) 0.0259(12) Uani 1 1 d . . . C 1
H10A H 0.3328 0.0215 0.3889 0.031 Uiso 1 1 calc R . . C 1
H10B H 0.2449 -0.0410 0.4229 0.031 Uiso 1 1 calc R . . C 1
C20 C -0.0267(8) -0.2124(4) 0.4839(4) 0.0427(18) Uani 1 1 d . . . D 1
H20A H -0.0691 -0.2548 0.5065 0.051 Uiso 1 1 calc R . . D 1
H20B H 0.0210 -0.2324 0.4452 0.051 Uiso 1 1 calc R . . D 1
C32 C 0.5560(8) 0.5739(4) 0.4069(4) 0.0407(16) Uani 1 1 d . . . B 2
H32A H 0.5427 0.5751 0.4599 0.049 Uiso 1 1 calc R . . B 2
H32B H 0.4608 0.5704 0.3705 0.049 Uiso 1 1 calc R . . B 2
C2 C 0.6546(6) 0.2539(3) 0.6691(3) 0.0206(11) Uani 1 1 d . . . . .
C4 C 0.2397(6) 0.2485(3) 0.1864(3) 0.0253(12) Uani 1 1 d . . . . .
C23 C 0.7707(9) 0.3132(3) 0.3138(4) 0.0416(17) Uani 1 1 d . . . B 2
H23A H 0.7350 0.2651 0.3300 0.050 Uiso 1 1 calc R . . B 2
H23B H 0.8691 0.3215 0.3453 0.050 Uiso 1 1 calc R . . B 2
C6 C 0.2996(6) 0.2637(3) 0.3376(3) 0.0216(11) Uani 1 1 d . . . . .
C5 C 0.3929(6) 0.2116(3) 0.3250(3) 0.0203(11) Uani 1 1 d . . . . .
C33 C 0.5694(9) 0.4420(4) 0.4068(4) 0.0408(17) Uani 1 1 d . . . B 2
H33A H 0.4794 0.4377 0.3662 0.049 Uiso 1 1 calc R . . B 2
H33B H 0.5456 0.4411 0.4575 0.049 Uiso 1 1 calc R . . B 2
C3 C 0.7375(6) 0.2188(3) 0.8167(4) 0.0278(13) Uani 1 1 d . . . . .
C31 C 0.6296(8) 0.6446(4) 0.3916(4) 0.0360(15) Uani 1 1 d . . . B 2
H31A H 0.5793 0.6894 0.4047 0.043 Uiso 1 1 calc R . . B 2
H31B H 0.7291 0.6454 0.4235 0.043 Uiso 1 1 calc R . . B 2
C19 C 0.0778(8) -0.1686(4) 0.5460(4) 0.0384(15) Uani 1 1 d . . . D 1
H19A H 0.0775 -0.1886 0.5975 0.046 Uiso 1 1 calc R . . D 1
H19B H 0.1756 -0.1731 0.5387 0.046 Uiso 1 1 calc R . . D 1
C34 C 0.6649(9) 0.3781(4) 0.4012(4) 0.0412(17) Uani 1 1 d . . . B 2
H34A H 0.7592 0.3857 0.4376 0.049 Uiso 1 1 calc R . . B 2
H34B H 0.6237 0.3306 0.4150 0.049 Uiso 1 1 calc R . . B 2
C40 C 1.1737(16) 0.5087(6) 0.4260(7) 0.034(3) Uiso 0.58(2) 1 d D . P B 2
H40A H 1.2757 0.4945 0.4429 0.041 Uiso 0.58(2) 1 calc R . P B 2
H40B H 1.1234 0.4906 0.4645 0.041 Uiso 0.58(2) 1 calc R . P B 2
C35 C 0.3652(12) 0.5463(6) 0.1668(6) 0.038(3) Uiso 0.673(12) 1 d D . P B 2
H35A H 0.4146 0.5945 0.1835 0.046 Uiso 0.673(12) 1 calc R . P B 2
H35B H 0.2632 0.5517 0.1667 0.046 Uiso 0.673(12) 1 calc R . P B 2
C37 C 0.4275(16) 0.4394(8) 0.1005(9) 0.063(4) Uiso 0.673(12) 1 d D . P B 2
H37A H 0.3744 0.4071 0.0580 0.075 Uiso 0.673(12) 1 calc R . P B 2
H37B H 0.5312 0.4336 0.1053 0.075 Uiso 0.673(12) 1 calc R . P B 2
C41 C 1.1564(17) 0.5912(7) 0.4141(8) 0.044(4) Uiso 0.58(2) 1 d D . P B 2
H41A H 1.0991 0.6133 0.4475 0.052 Uiso 0.58(2) 1 calc R . P B 2
H41B H 1.2500 0.6169 0.4242 0.052 Uiso 0.58(2) 1 calc R . P B 2
C38 C 0.3911(13) 0.4210(6) 0.1724(6) 0.048(3) Uiso 0.673(12) 1 d D . P B 2
H38A H 0.2879 0.4101 0.1639 0.058 Uiso 0.673(12) 1 calc R . P B 2
H38B H 0.4466 0.3771 0.1978 0.058 Uiso 0.673(12) 1 calc R . P B 2
C42 C 1.0810(16) 0.5956(7) 0.3329(9) 0.050(4) Uiso 0.58(2) 1 d D . P B 2
H42A H 1.0243 0.6427 0.3224 0.060 Uiso 0.58(2) 1 calc R . P B 2
H42B H 1.1493 0.5945 0.2999 0.060 Uiso 0.58(2) 1 calc R . P B 2
C36 C 0.3805(17) 0.5246(7) 0.0869(8) 0.063(4) Uiso 0.673(12) 1 d D . P B 2
H36A H 0.4544 0.5552 0.0714 0.076 Uiso 0.673(12) 1 calc R . P B 2
H36B H 0.2889 0.5296 0.0476 0.076 Uiso 0.673(12) 1 calc R . P B 2
C39 C 1.1082(15) 0.4788(7) 0.3495(8) 0.047(4) Uiso 0.58(2) 1 d D . P B 2
H39A H 1.0736 0.4267 0.3528 0.056 Uiso 0.58(2) 1 calc R . P B 2
H39B H 1.1771 0.4790 0.3168 0.056 Uiso 0.58(2) 1 calc R . P B 2
C46 C 0.341(3) 0.5059(16) 0.1836(13) 0.053(6) Uiso 0.327(12) 1 d D . P B 1
H46A H 0.2891 0.5468 0.2030 0.063 Uiso 0.327(12) 1 calc R . P B 1
H46B H 0.3631 0.4652 0.2225 0.063 Uiso 0.327(12) 1 calc R . P B 1
O14 O 0.465(3) 0.5331(15) 0.1649(14) 0.104(9) Uiso 0.327(12) 1 d D . P B 1
C44 C 0.391(3) 0.465(2) 0.0694(17) 0.069(8) Uiso 0.327(12) 1 d D . P B 1
H44A H 0.4429 0.4183 0.0896 0.083 Uiso 0.327(12) 1 calc R . P B 1
H44B H 0.3612 0.4616 0.0125 0.083 Uiso 0.327(12) 1 calc R . P B 1
C43 C 0.468(3) 0.5196(19) 0.0887(16) 0.079(9) Uiso 0.327(12) 1 d D . P B 1
H43A H 0.4306 0.5637 0.0559 0.094 Uiso 0.327(12) 1 calc R . P B 1
H43B H 0.5660 0.5088 0.0847 0.094 Uiso 0.327(12) 1 calc R . P B 1
C45 C 0.252(3) 0.4754(18) 0.1043(19) 0.077(9) Uiso 0.327(12) 1 d D . P B 1
H45A H 0.1830 0.5127 0.0755 0.093 Uiso 0.327(12) 1 calc R . P B 1
H45B H 0.2033 0.4271 0.1088 0.093 Uiso 0.327(12) 1 calc R . P B 1
C47 C 1.047(2) 0.4756(8) 0.3746(10) 0.041(5) Uiso 0.42(2) 1 d D . P B 1
H47A H 0.9530 0.4619 0.3835 0.049 Uiso 0.42(2) 1 calc R . P B 1
H47B H 1.0929 0.4288 0.3625 0.049 Uiso 0.42(2) 1 calc R . P B 1
C50 C 1.0337(18) 0.6023(7) 0.3580(9) 0.032(4) Uiso 0.42(2) 1 d D . P B 1
H50A H 1.0792 0.6451 0.3380 0.039 Uiso 0.42(2) 1 calc R . P B 1
H50B H 0.9360 0.6179 0.3594 0.039 Uiso 0.42(2) 1 calc R . P B 1
C48 C 1.120(4) 0.5033(12) 0.4317(17) 0.084(9) Uiso 0.42(2) 1 d D . P B 1
H48A H 1.2207 0.4888 0.4374 0.100 Uiso 0.42(2) 1 calc R . P B 1
H48B H 1.0894 0.4846 0.4773 0.100 Uiso 0.42(2) 1 calc R . P B 1
C49 C 1.105(3) 0.5871(10) 0.4270(15) 0.071(7) Uiso 0.42(2) 1 d D . P B 1
H49A H 1.0547 0.6059 0.4650 0.086 Uiso 0.42(2) 1 calc R . P B 1
H49B H 1.2008 0.6111 0.4376 0.086 Uiso 0.42(2) 1 calc R . P B 1
O17 O 1.0237(13) 0.5334(6) 0.3018(7) 0.026(3) Uiso 0.42(2) 1 d D . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S1 2.3481(16) . ?
Fe1 S7 2.3496(16) . ?
Fe1 S2 2.3511(15) . ?
Fe1 S6 2.3507(15) . ?
K1 S2 3.2957(17) . ?
K2 O13 2.803(4) . ?
K2 O12 2.806(4) . ?
K2 O11 2.766(4) . ?
K2 O9 2.790(4) . ?
K2 O10 2.787(4) . ?
K2 O8 2.781(4) . ?
K2 O15 2.797(7) . ?
K2 O16 2.538(13) . ?
S3 C1 1.752(6) . ?
S3 C3 1.736(6) . ?
S1 C2 1.739(5) . ?
S4 C2 1.747(6) . ?
S4 C3 1.722(6) . ?
S7 C6 1.743(6) . ?
S2 C1 1.748(6) . ?
S8 C4 1.731(6) . ?
S8 C5 1.760(6) . ?
S6 C5 1.749(6) . ?
S10 C4 1.654(6) . ?
S9 C4 1.723(6) . ?
S9 C6 1.746(6) . ?
S5 C3 1.657(6) . ?
O13 C25 1.425(7) . ?
O13 C24 1.409(7) . ?
O3 C18 1.420(6) . ?
O3 C7 1.425(7) . ?
O6 C13 1.430(7) . ?
O6 C12 1.417(7) . ?
O2 C16 1.415(7) . ?
O2 C17 1.428(7) . ?
O12 C27 1.423(7) . ?
O12 C26 1.413(7) . ?
O11 C29 1.419(7) . ?
O11 C28 1.430(7) . ?
O4 C8 1.424(7) . ?
O4 C9 1.424(7) . ?
O1 C14 1.416(8) . ?
O1 C15 1.419(8) . ?
O9 C32 1.409(8) . ?
O9 C33 1.424(8) . ?
O10 C30 1.422(7) . ?
O10 C31 1.427(7) . ?
O5 C11 1.426(7) . ?
O5 C10 1.428(6) . ?
O8 C23 1.419(8) . ?
O8 C34 1.429(8) . ?
O7 C22 1.423(8) . ?
O7 C19 1.420(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.487(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.497(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.495(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.498(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.507(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.492(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.496(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.506(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.532(10) . ?
O15 C35 1.414(11) . ?
O15 C38 1.403(12) . ?
O16 C42 1.447(16) . ?
O16 C39 1.471(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.477(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.496(8) . ?
C1 C2 1.364(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.507(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.519(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.499(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C6 C5 1.348(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.480(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.482(14) . ?
C40 C39 1.461(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.524(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.454(18) . ?
C37 C36 1.578(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.461(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 O14 1.41(2) . ?
C46 C45 1.56(4) . ?
O14 C43 1.39(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.21(4) . ?
C44 C45 1.63(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.20(3) . ?
C47 O17 1.631(19) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.29(3) . ?
C50 O17 1.571(18) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.49(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?

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
S1 Fe1 S7 114.95(5) . . ?
S1 Fe1 S2 93.19(6) . . ?
S1 Fe1 S6 116.53(6) . . ?
S7 Fe1 S2 119.61(6) . . ?
S7 Fe1 S6 92.96(6) . . ?
S6 Fe1 S2 121.60(5) . . ?
O13 K2 O12 60.13(12) . . ?
O11 K2 O13 120.47(12) . . ?
O11 K2 O12 61.58(12) . . ?
O11 K2 O9 119.21(12) . . ?
O11 K2 O10 59.33(12) . . ?
O11 K2 O8 178.86(15) . . ?
O11 K2 O15 104.65(17) . . ?
O9 K2 O13 118.76(12) . . ?
O9 K2 O12 178.35(16) . . ?
O9 K2 O15 75.46(17) . . ?
O10 K2 O13 178.18(15) . . ?
O10 K2 O12 120.04(12) . . ?
O10 K2 O9 61.02(12) . . ?
O10 K2 O15 80.26(16) . . ?
O8 K2 O13 59.13(12) . . ?
O8 K2 O12 117.78(12) . . ?
O8 K2 O9 61.45(12) . . ?
O8 K2 O10 121.12(13) . . ?
O8 K2 O15 74.53(17) . . ?
O15 K2 O13 101.47(16) . . ?
O15 K2 O12 105.85(17) . . ?
O16 K2 O13 80.5(3) . . ?
O16 K2 O12 81.8(3) . . ?
O16 K2 O11 80.6(3) . . ?
O16 K2 O9 96.8(3) . . ?
O16 K2 O10 97.7(3) . . ?
O16 K2 O8 100.3(3) . . ?
O16 K2 O15 172.1(4) . . ?
C3 S3 C1 98.4(3) . . ?
C2 S1 Fe1 97.41(19) . . ?
C3 S4 C2 99.3(3) . . ?
C6 S7 Fe1 97.39(19) . . ?
Fe1 S2 K1 129.76(6) . . ?
C1 S2 Fe1 97.36(19) . . ?
C1 S2 K1 132.85(19) . . ?
C4 S8 C5 98.4(3) . . ?
C5 S6 Fe1 97.34(19) . . ?
C4 S9 C6 99.2(3) . . ?
C25 O13 K2 115.7(3) . . ?
C24 O13 K2 116.9(4) . . ?
C24 O13 C25 112.0(5) . . ?
C18 O3 C7 112.4(4) . . ?
C12 O6 C13 110.8(4) . . ?
C16 O2 C17 112.8(5) . . ?
C27 O12 K2 111.0(3) . . ?
C26 O12 K2 112.6(3) . . ?
C26 O12 C27 111.1(5) . . ?
C29 O11 K2 117.1(3) . . ?
C29 O11 C28 113.1(5) . . ?
C28 O11 K2 113.8(3) . . ?
C9 O4 C8 112.2(4) . . ?
C14 O1 C15 112.5(5) . . ?
C32 O9 K2 113.3(3) . . ?
C32 O9 C33 111.6(5) . . ?
C33 O9 K2 110.7(3) . . ?
C30 O10 K2 117.6(3) . . ?
C30 O10 C31 113.0(5) . . ?
C31 O10 K2 113.7(3) . . ?
C11 O5 C10 112.5(4) . . ?
C23 O8 K2 117.0(3) . . ?
C23 O8 C34 112.7(5) . . ?
C34 O8 K2 114.4(3) . . ?
C19 O7 C22 106.9(5) . . ?
O4 C8 H8A 110.1 . . ?
O4 C8 H8B 110.1 . . ?
O4 C8 C7 107.9(5) . . ?
H8A C8 H8B 108.4 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
O3 C18 H18A 110.0 . . ?
O3 C18 H18B 110.0 . . ?
O3 C18 C17 108.5(5) . . ?
H18A C18 H18B 108.4 . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
O11 C29 H29A 110.0 . . ?
O11 C29 H29B 110.0 . . ?
O11 C29 C30 108.3(5) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
O2 C16 H16A 110.4 . . ?
O2 C16 H16B 110.4 . . ?
O2 C16 C15 106.8(5) . . ?
H16A C16 H16B 108.6 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
O6 C13 H13A 110.1 . . ?
O6 C13 H13B 110.1 . . ?
O6 C13 C14 108.1(5) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
O13 C25 H25A 110.2 . . ?
O13 C25 H25B 110.2 . . ?
O13 C25 C26 107.6(5) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
O4 C9 H9A 110.0 . . ?
O4 C9 H9B 110.0 . . ?
O4 C9 C10 108.6(4) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
O3 C7 C8 108.9(5) . . ?
O3 C7 H7A 109.9 . . ?
O3 C7 H7B 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O7 C22 H22A 110.7 . . ?
O7 C22 H22B 110.7 . . ?
O7 C22 C21 105.2(5) . . ?
H22A C22 H22B 108.8 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
O10 C30 C29 108.4(5) . . ?
O10 C30 H30A 110.0 . . ?
O10 C30 H30B 110.0 . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
C22 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C22 C21 C20 103.2(6) . . ?
H21A C21 H21B 109.1 . . ?
C20 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C35 O15 K2 108.3(6) . . ?
C38 O15 K2 113.2(6) . . ?
C38 O15 C35 105.0(8) . . ?
C42 O16 K2 133.9(8) . . ?
C42 O16 C39 92.1(11) . . ?
C39 O16 K2 134.0(8) . . ?
O1 C14 C13 108.7(5) . . ?
O1 C14 H14A 109.9 . . ?
O1 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O2 C17 C18 106.9(5) . . ?
O2 C17 H17A 110.3 . . ?
O2 C17 H17B 110.3 . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
O12 C27 H27A 109.8 . . ?
O12 C27 H27B 109.8 . . ?
O12 C27 C28 109.2(5) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
O12 C26 C25 108.8(5) . . ?
O12 C26 H26A 109.9 . . ?
O12 C26 H26B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O5 C11 H11A 110.0 . . ?
O5 C11 H11B 110.0 . . ?
O5 C11 C12 108.6(4) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
S2 C1 S3 118.5(3) . . ?
C2 C1 S3 115.7(4) . . ?
C2 C1 S2 125.7(4) . . ?
O13 C24 H24A 110.1 . . ?
O13 C24 H24B 110.1 . . ?
O13 C24 C23 107.8(5) . . ?
H24A C24 H24B 108.5 . . ?
C23 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
O11 C28 C27 109.1(5) . . ?
O11 C28 H28A 109.9 . . ?
O11 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O6 C12 C11 108.6(5) . . ?
O6 C12 H12A 110.0 . . ?
O6 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
O1 C15 C16 109.0(5) . . ?
O1 C15 H15A 109.9 . . ?
O1 C15 H15B 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O5 C10 C9 108.1(4) . . ?
O5 C10 H10A 110.1 . . ?
O5 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 109.0 . . ?
C19 C20 C21 104.1(5) . . ?
C19 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
O9 C32 H32A 109.8 . . ?
O9 C32 H32B 109.8 . . ?
O9 C32 C31 109.4(5) . . ?
H32A C32 H32B 108.2 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
S1 C2 S4 118.6(3) . . ?
C1 C2 S1 126.3(4) . . ?
C1 C2 S4 114.9(4) . . ?
S10 C4 S8 124.5(3) . . ?
S10 C4 S9 124.1(4) . . ?
S9 C4 S8 111.5(3) . . ?
O8 C23 C24 107.9(6) . . ?
O8 C23 H23A 110.1 . . ?
O8 C23 H23B 110.1 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
S7 C6 S9 118.4(3) . . ?
C5 C6 S7 126.3(4) . . ?
C5 C6 S9 115.2(4) . . ?
S6 C5 S8 118.4(3) . . ?
C6 C5 S8 115.6(4) . . ?
C6 C5 S6 126.0(4) . . ?
O9 C33 H33A 109.9 . . ?
O9 C33 H33B 109.9 . . ?
O9 C33 C34 109.1(6) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
S4 C3 S3 111.7(4) . . ?
S5 C3 S3 124.1(4) . . ?
S5 C3 S4 124.2(4) . . ?
O10 C31 C32 107.8(5) . . ?
O10 C31 H31A 110.1 . . ?
O10 C31 H31B 110.1 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.5 . . ?
O7 C19 C20 107.6(6) . . ?
O7 C19 H19A 110.2 . . ?
O7 C19 H19B 110.2 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
O8 C34 C33 109.1(6) . . ?
O8 C34 H34A 109.9 . . ?
O8 C34 H34B 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
H40A C40 H40B 109.2 . . ?
C41 C40 H40A 111.3 . . ?
C41 C40 H40B 111.3 . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
C39 C40 C41 102.4(9) . . ?
O15 C35 H35A 110.6 . . ?
O15 C35 H35B 110.6 . . ?
O15 C35 C36 105.7(8) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H37A C37 H37B 109.1 . . ?
C38 C37 H37A 111.1 . . ?
C38 C37 H37B 111.1 . . ?
C38 C37 C36 103.2(9) . . ?
C36 C37 H37A 111.1 . . ?
C36 C37 H37B 111.1 . . ?
C40 C41 H41A 111.4 . . ?
C40 C41 H41B 111.4 . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 C40 102.0(9) . . ?
C42 C41 H41A 111.4 . . ?
C42 C41 H41B 111.4 . . ?
O15 C38 C37 102.7(9) . . ?
O15 C38 H38A 111.2 . . ?
O15 C38 H38B 111.2 . . ?
C37 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
O16 C42 C41 105.6(10) . . ?
O16 C42 H42A 110.6 . . ?
O16 C42 H42B 110.6 . . ?
C41 C42 H42A 110.6 . . ?
C41 C42 H42B 110.6 . . ?
H42A C42 H42B 108.8 . . ?
C35 C36 C37 100.8(9) . . ?
C35 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
C37 C36 H36A 111.6 . . ?
C37 C36 H36B 111.6 . . ?
H36A C36 H36B 109.4 . . ?
O16 C39 H39A 110.9 . . ?
O16 C39 H39B 110.9 . . ?
C40 C39 O16 104.3(10) . . ?
C40 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
H46A C46 H46B 109.2 . . ?
O14 C46 H46A 111.3 . . ?
O14 C46 H46B 111.3 . . ?
O14 C46 C45 102.1(15) . . ?
C45 C46 H46A 111.3 . . ?
C45 C46 H46B 111.3 . . ?
C43 O14 C46 113(2) . . ?
H44A C44 H44B 108.5 . . ?
C43 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
C43 C44 C45 108(2) . . ?
C45 C44 H44A 110.2 . . ?
C45 C44 H44B 110.2 . . ?
O14 C43 H43A 110.7 . . ?
O14 C43 H43B 110.7 . . ?
C44 C43 O14 105(2) . . ?
C44 C43 H43A 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C46 C45 C44 94.1(17) . . ?
C46 C45 H45A 112.9 . . ?
C46 C45 H45B 112.9 . . ?
C44 C45 H45A 112.9 . . ?
C44 C45 H45B 112.9 . . ?
H45A C45 H45B 110.3 . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C48 C47 O17 111.2(14) . . ?
O17 C47 H47A 109.4 . . ?
O17 C47 H47B 109.4 . . ?
H50A C50 H50B 107.8 . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C49 C50 O17 112.8(12) . . ?
O17 C50 H50A 109.0 . . ?
O17 C50 H50B 109.0 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C47 C48 C49 109.6(17) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C50 C49 C48 106.4(16) . . ?
C50 C49 H49A 110.5 . . ?
C50 C49 H49B 110.5 . . ?
C48 C49 H49A 110.5 . . ?
C48 C49 H49B 110.5 . . ?
H49A C49 H49B 108.6 . . ?
C50 O17 C47 90.1(11) . . ?

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
Fe1 S1 C2 S4 174.0(3) . . . . ?
Fe1 S1 C2 C1 -0.9(5) . . . . ?
Fe1 S7 C6 S9 179.4(3) . . . . ?
Fe1 S7 C6 C5 -1.0(5) . . . . ?
Fe1 S2 C1 S3 -176.8(3) . . . . ?
Fe1 S2 C1 C2 -1.2(5) . . . . ?
Fe1 S6 C5 S8 179.3(3) . . . . ?
Fe1 S6 C5 C6 -0.3(5) . . . . ?
K1 S2 C1 S3 4.9(5) . . . . ?
K1 S2 C1 C2 -179.5(4) . . . . ?
K2 O13 C25 C26 45.4(6) . . . . ?
K2 O13 C24 C23 -47.7(7) . . . . ?
K2 O12 C27 C28 -53.0(6) . . . . ?
K2 O12 C26 C25 55.0(6) . . . . ?
K2 O11 C29 C30 49.7(5) . . . . ?
K2 O11 C28 C27 -47.5(6) . . . . ?
K2 O9 C32 C31 -50.3(6) . . . . ?
K2 O9 C33 C34 55.9(6) . . . . ?
K2 O10 C30 C29 44.3(6) . . . . ?
K2 O10 C31 C32 -49.8(6) . . . . ?
K2 O8 C23 C24 -49.0(7) . . . . ?
K2 O8 C34 C33 43.6(7) . . . . ?
K2 O15 C35 C36 83.2(9) . . . . ?
K2 O15 C38 C37 -68.7(10) . . . . ?
K2 O16 C42 C41 127.6(12) . . . . ?
K2 O16 C39 C40 -127.4(12) . . . . ?
S3 C1 C2 S1 177.3(3) . . . . ?
S3 C1 C2 S4 2.3(6) . . . . ?
S7 C6 C5 S8 -178.6(3) . . . . ?
S7 C6 C5 S6 1.0(8) . . . . ?
S2 C1 C2 S1 1.6(8) . . . . ?
S2 C1 C2 S4 -173.4(3) . . . . ?
S9 C6 C5 S8 1.0(6) . . . . ?
S9 C6 C5 S6 -179.4(3) . . . . ?
O13 C25 C26 O12 -67.3(6) . . . . ?
O13 C24 C23 O8 62.7(8) . . . . ?
O3 C18 C17 O2 71.3(5) . . . . ?
O6 C13 C14 O1 68.8(6) . . . . ?
O2 C16 C15 O1 -63.3(7) . . . . ?
O12 C27 C28 O11 68.8(7) . . . . ?
O11 C29 C30 O10 -60.6(6) . . . . ?
O4 C8 C7 O3 -66.8(6) . . . . ?
O4 C9 C10 O5 63.4(6) . . . . ?
O9 C32 C31 O10 67.7(7) . . . . ?
O9 C33 C34 O8 -68.0(7) . . . . ?
O5 C11 C12 O6 -68.5(6) . . . . ?
O7 C22 C21 C20 32.5(7) . . . . ?
C8 O4 C9 C10 -171.3(4) . . . . ?
C18 O3 C7 C8 170.8(5) . . . . ?
C29 O11 C28 C27 175.7(5) . . . . ?
C16 O2 C17 C18 177.0(5) . . . . ?
C13 O6 C12 C11 -172.7(4) . . . . ?
C25 O13 C24 C23 175.5(5) . . . . ?
C9 O4 C8 C7 -171.8(4) . . . . ?
C7 O3 C18 C17 169.7(5) . . . . ?
C22 O7 C19 C20 26.3(7) . . . . ?
C22 C21 C20 C19 -16.2(8) . . . . ?
C30 O10 C31 C32 172.8(5) . . . . ?
C21 C20 C19 O7 -5.2(8) . . . . ?
O15 C35 C36 C37 12.3(13) . . . . ?
C14 O1 C15 C16 176.9(5) . . . . ?
C17 O2 C16 C15 -172.7(5) . . . . ?
C27 O12 C26 C25 -179.9(5) . . . . ?
C26 O12 C27 C28 -179.1(5) . . . . ?
C11 O5 C10 C9 169.1(5) . . . . ?
C1 S3 C3 S4 1.2(4) . . . . ?
C1 S3 C3 S5 -178.1(4) . . . . ?
C24 O13 C25 C26 -177.2(5) . . . . ?
C28 O11 C29 C30 -175.0(5) . . . . ?
C12 O6 C13 C14 -169.7(5) . . . . ?
C15 O1 C14 C13 174.3(5) . . . . ?
C10 O5 C11 C12 173.2(5) . . . . ?
C32 O9 C33 C34 -176.9(6) . . . . ?
C2 S4 C3 S3 -0.2(4) . . . . ?
C2 S4 C3 S5 179.1(4) . . . . ?
C4 S8 C5 S6 180.0(3) . . . . ?
C4 S8 C5 C6 -0.4(5) . . . . ?
C4 S9 C6 S7 178.6(3) . . . . ?
C4 S9 C6 C5 -1.1(5) . . . . ?
C23 O8 C34 C33 -179.6(6) . . . . ?
C6 S9 C4 S8 0.8(4) . . . . ?
C6 S9 C4 S10 -179.7(4) . . . . ?
C5 S8 C4 S10 -179.9(4) . . . . ?
C5 S8 C4 S9 -0.3(4) . . . . ?
C33 O9 C32 C31 -176.0(6) . . . . ?
C3 S3 C1 S2 173.9(3) . . . . ?
C3 S3 C1 C2 -2.2(5) . . . . ?
C3 S4 C2 S1 -176.7(3) . . . . ?
C3 S4 C2 C1 -1.3(5) . . . . ?
C31 O10 C30 C29 179.9(5) . . . . ?
C19 O7 C22 C21 -37.1(7) . . . . ?
C34 O8 C23 C24 175.3(6) . . . . ?
C40 C41 C42 O16 34.4(17) . . . . ?
C35 O15 C38 C37 49.2(11) . . . . ?
C41 C40 C39 O16 -35.5(16) . . . . ?
C38 O15 C35 C36 -38.1(11) . . . . ?
C38 C37 C36 C35 16.1(14) . . . . ?
C42 O16 C39 C40 53.8(15) . . . . ?
C36 C37 C38 O15 -39.2(13) . . . . ?
C39 O16 C42 C41 -53.6(16) . . . . ?
C39 C40 C41 C42 1.1(15) . . . . ?
C46 O14 C43 C44 -25(4) . . . . ?
O14 C46 C45 C44 23(3) . . . . ?
C43 C44 C45 C46 -41(3) . . . . ?
C45 C46 O14 C43 -4(4) . . . . ?
C45 C44 C43 O14 41(4) . . . . ?
C47 C48 C49 C50 -8(4) . . . . ?
C48 C47 O17 C50 -31(2) . . . . ?
C49 C50 O17 C47 25(2) . . . . ?
O17 C47 C48 C49 27(3) . . . . ?
O17 C50 C49 C48 -15(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_jz20_0m
_database_code_depnum_ccdc_archive 'CCDC 1064090'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_audit_creation_date             2013-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2839 for OlexSys, GUI svn.r4713)
;
_chemical_name_common            (Ph4P)2[Fe(dmit)2](MeCN)
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Fe S10, 2(C24 H20 P), 1(C2 H3 N)'
_chemical_formula_sum            'C56 H43 Fe N P2 S10'
_chemical_formula_weight         1168.40
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.5532(3)
_cell_length_b                   16.9392(6)
_cell_length_c                   19.2199(7)
_cell_angle_alpha                64.7735(7)
_cell_angle_beta                 78.6184(8)
_cell_angle_gamma                78.0782(8)
_cell_volume                     2731.85(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.995
_cell_measurement_theta_min      2.361
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0490 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8548.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.188
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58746
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.34
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                9165
_reflns_number_total             10782
_reflns_threshold_expression     >2sigma(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         10673
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.036
_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)+(0.0230P)²+1.4716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-C60 \\sim C57-C58 \\sim C55-C56
 with sigma of 0.02
 N3-C60 \\sim C58-N2 \\sim N1-C56
 with sigma of 0.02
3. Others
 1*[Sof(C57)+Sof(H57A)+Sof(H57B)+Sof(H57C)+Sof(C58)+Sof(N2)]+1*[Sof(N1)+
 Sof(C56)+Sof(C55)+Sof(H55A)+Sof(H55B)+Sof(H55C)]+1*[Sof(C60)+Sof(N3)+Sof(C59)+
 Sof(H59A)+Sof(H59B)+Sof(H59C)]=1 with esd of 0.001
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(N2)=FVAR(1)
 Sof(N1)=Sof(C56)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(2)
 Sof(C60)=Sof(N3)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C54(H54), C44(H44), C50(H50), C36(H36), C46(H46), C48(H48),
 C38(H38), C33(H33), C51(H51), C35(H35), C40(H40), C39(H39), C42(H42), C53(H53),
  C52(H52), C41(H41), C45(H45), C47(H47), C34(H34), C19(H19), C23(H23),
 C18(H18), C29(H29), C22(H22), C26(H26), C30(H30), C21(H21), C20(H20), C8(H8),
 C16(H16), C14(H14), C12(H12), C27(H27), C11(H11), C28(H28), C9(H9), C10(H10),
 C15(H15), C17(H17)
4.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Fe1 Fe 0.91931(3) 0.232486(15) 0.287046(13) 0.01658(6) Uani 1 1 d . . .
S4 S 0.65203(5) 0.39835(3) 0.43030(2) 0.01830(9) Uani 1 1 d . . .
S1 S 0.92110(5) 0.16224(3) 0.42104(2) 0.01888(9) Uani 1 1 d . . .
S3 S 0.78975(5) 0.23839(3) 0.53782(2) 0.01885(9) Uani 1 1 d . . .
S7 S 1.15161(5) 0.24845(3) 0.21999(2) 0.01876(9) Uani 1 1 d . . .
S5 S 0.63650(5) 0.37521(3) 0.59521(3) 0.02188(10) Uani 1 1 d . . .
S8 S 1.04493(5) 0.11759(3) 0.08990(2) 0.01929(9) Uani 1 1 d . . .
S9 S 1.29086(5) 0.18597(3) 0.09514(2) 0.02003(9) Uani 1 1 d . . .
S2 S 0.74950(5) 0.35265(3) 0.29204(2) 0.01936(9) Uani 1 1 d . . .
S10 S 1.31792(5) 0.10032(3) -0.01451(3) 0.02416(10) Uani 1 1 d . . .
S6 S 0.85622(5) 0.16726(3) 0.21445(2) 0.01908(9) Uani 1 1 d . . .
P2 P 0.95178(4) 0.38796(3) -0.14673(2) 0.01398(9) Uani 1 1 d . . .
C4 C 1.02229(18) 0.16509(10) 0.15749(9) 0.0172(3) Uani 1 1 d . . .
C2 C 0.74646(17) 0.32321(11) 0.39124(9) 0.0155(3) Uani 1 1 d . . .
C1 C 0.68898(17) 0.33933(11) 0.52480(10) 0.0174(3) Uani 1 1 d . . .
C5 C 1.13879(18) 0.19798(11) 0.15942(9) 0.0165(3) Uani 1 1 d . . .
C3 C 0.81293(18) 0.24776(11) 0.44206(9) 0.0160(3) Uani 1 1 d . . .
C6 C 1.22242(19) 0.13256(11) 0.05329(10) 0.0196(4) Uani 1 1 d . . .
C32 C 0.89602(18) 0.36114(11) 0.00795(10) 0.0177(3) Uani 1 1 d . . .
H32 H 0.9241 0.3003 0.0188 0.021 Uiso 1 1 calc . . R
C54 C 1.00524(19) 0.21320(11) -0.12866(10) 0.0204(4) Uani 1 1 d . . .
H54 H 1.0994 0.2250 -0.1538 0.024 Uiso 1 1 calc . . R
C49 C 0.90326(18) 0.28003(11) -0.11704(9) 0.0158(3) Uani 1 1 d . . .
C44 C 1.20535(19) 0.38838(13) -0.24492(10) 0.0245(4) Uani 1 1 d . . .
H44 H 1.1464 0.4090 -0.2853 0.029 Uiso 1 1 calc . . R
C50 C 0.76515(18) 0.26230(11) -0.07952(10) 0.0197(4) Uani 1 1 d . . .
H50 H 0.6965 0.3072 -0.0704 0.024 Uiso 1 1 calc . . R
C37 C 0.86916(18) 0.46820(11) -0.22995(9) 0.0173(3) Uani 1 1 d . . .
C36 C 0.85269(18) 0.51236(11) -0.08444(10) 0.0191(4) Uani 1 1 d . . .
H36 H 0.8526 0.5545 -0.1365 0.023 Uiso 1 1 calc . . R
C46 C 1.43854(19) 0.33771(12) -0.20088(12) 0.0261(4) Uani 1 1 d . . .
H46 H 1.5396 0.3227 -0.2114 0.031 Uiso 1 1 calc . . R
C48 C 1.23022(18) 0.34861(11) -0.11086(10) 0.0175(3) Uani 1 1 d . . .
H48 H 1.1881 0.3420 -0.0599 0.021 Uiso 1 1 calc . . R
C38 C 0.73727(19) 0.45821(12) -0.24296(10) 0.0231(4) Uani 1 1 d . . .
H38 H 0.6956 0.4061 -0.2110 0.028 Uiso 1 1 calc . . R
C31 C 0.89460(17) 0.42308(11) -0.06861(9) 0.0149(3) Uani 1 1 d . . .
C33 C 0.85622(19) 0.38904(11) 0.06783(10) 0.0203(4) Uani 1 1 d . . .
H33 H 0.8589 0.3473 0.1200 0.024 Uiso 1 1 calc . . R
C51 C 0.7293(2) 0.17852(12) -0.05577(11) 0.0258(4) Uani 1 1 d . . .
H51 H 0.6350 0.1664 -0.0312 0.031 Uiso 1 1 calc . . R
C35 C 0.81125(19) 0.53910(12) -0.02389(10) 0.0218(4) Uani 1 1 d . . .
H35 H 0.7818 0.5998 -0.0344 0.026 Uiso 1 1 calc . . R
C40 C 0.7270(2) 0.60013(13) -0.34916(11) 0.0299(4) Uani 1 1 d . . .
H40 H 0.6783 0.6454 -0.3899 0.036 Uiso 1 1 calc . . R
C43 C 1.14371(18) 0.37818(11) -0.17002(10) 0.0165(3) Uani 1 1 d . . .
C39 C 0.6663(2) 0.52415(13) -0.30254(12) 0.0300(4) Uani 1 1 d . . .
H39 H 0.5760 0.5172 -0.3114 0.036 Uiso 1 1 calc . . R
C42 C 0.9303(2) 0.54487(12) -0.27710(10) 0.0252(4) Uani 1 1 d . . .
H42 H 1.0205 0.5521 -0.2685 0.030 Uiso 1 1 calc . . R
C53 C 0.9679(2) 0.12946(12) -0.10321(10) 0.0250(4) Uani 1 1 d . . .
H53 H 1.0374 0.0836 -0.1102 0.030 Uiso 1 1 calc . . R
C52 C 0.8301(2) 0.11246(12) -0.06770(11) 0.0278(4) Uani 1 1 d . . .
H52 H 0.8047 0.0553 -0.0515 0.033 Uiso 1 1 calc . . R
C41 C 0.8584(2) 0.61029(13) -0.33656(11) 0.0303(4) Uani 1 1 d . . .
H41 H 0.8998 0.6625 -0.3689 0.036 Uiso 1 1 calc . . R
C45 C 1.3527(2) 0.36825(13) -0.25982(11) 0.0278(4) Uani 1 1 d . . .
H45 H 1.3954 0.3754 -0.3108 0.033 Uiso 1 1 calc . . R
C47 C 1.37811(19) 0.32882(12) -0.12670(11) 0.0238(4) Uani 1 1 d . . .
H47 H 1.4378 0.3092 -0.0868 0.029 Uiso 1 1 calc . . R
C34 C 0.81248(19) 0.47752(11) 0.05221(10) 0.0208(4) Uani 1 1 d . . .
H34 H 0.7832 0.4961 0.0937 0.025 Uiso 1 1 calc . . R
P1 P 0.78564(5) 0.85171(3) 0.37067(2) 0.01646(9) Uani 1 1 d . . .
C19 C 0.71645(19) 0.68362(11) 0.43714(10) 0.0210(4) Uani 1 1 d . . .
H19 H 0.6238 0.7109 0.4502 0.025 Uiso 1 1 calc . . R
C23 C 0.96513(18) 0.69381(11) 0.38060(10) 0.0188(4) Uani 1 1 d . . .
H23 H 1.0421 0.7277 0.3550 0.023 Uiso 1 1 calc . . R
C25 C 0.94444(18) 0.90435(11) 0.34485(9) 0.0165(3) Uani 1 1 d . . .
C24 C 0.82892(18) 0.73441(11) 0.39873(9) 0.0172(3) Uani 1 1 d . . .
C18 C 0.7243(2) 0.84035(12) 0.52090(10) 0.0244(4) Uani 1 1 d . . .
H18 H 0.8238 0.8190 0.5246 0.029 Uiso 1 1 calc . . R
C7 C 0.69161(18) 0.89745(11) 0.28684(10) 0.0191(4) Uani 1 1 d . . .
C29 C 1.16355(19) 0.93932(12) 0.25829(10) 0.0229(4) Uani 1 1 d . . .
H29 H 1.2293 0.9354 0.2155 0.027 Uiso 1 1 calc . . R
C22 C 0.98793(19) 0.60370(11) 0.40003(10) 0.0211(4) Uani 1 1 d . . .
H22 H 1.0806 0.5758 0.3878 0.025 Uiso 1 1 calc . . R
C26 C 0.97192(18) 0.95094(11) 0.38428(10) 0.0180(4) Uani 1 1 d . . .
H26 H 0.9064 0.9553 0.4271 0.022 Uiso 1 1 calc . . R
C30 C 1.04013(19) 0.89969(11) 0.28087(10) 0.0207(4) Uani 1 1 d . . .
H30 H 1.0201 0.8693 0.2531 0.025 Uiso 1 1 calc . . R
C21 C 0.8753(2) 0.55411(11) 0.43743(10) 0.0215(4) Uani 1 1 d . . .
H21 H 0.8913 0.4925 0.4502 0.026 Uiso 1 1 calc . . R
C20 C 0.7401(2) 0.59393(11) 0.45610(10) 0.0223(4) Uani 1 1 d . . .
H20 H 0.6637 0.5597 0.4819 0.027 Uiso 1 1 calc . . R
C8 C 0.62482(19) 0.84646(12) 0.26602(10) 0.0228(4) Uani 1 1 d . . .
H8 H 0.6280 0.7850 0.2964 0.027 Uiso 1 1 calc . . R
C13 C 0.66974(19) 0.86793(11) 0.45056(10) 0.0200(4) Uani 1 1 d . . .
C16 C 0.4866(2) 0.87392(13) 0.57988(12) 0.0353(5) Uani 1 1 d . . .
H16 H 0.4234 0.8752 0.6243 0.042 Uiso 1 1 calc . . R
C14 C 0.52373(19) 0.89914(12) 0.44526(12) 0.0260(4) Uani 1 1 d . . .
H14 H 0.4868 0.9186 0.3974 0.031 Uiso 1 1 calc . . R
C12 C 0.6866(2) 0.98776(12) 0.24190(11) 0.0280(4) Uani 1 1 d . . .
H12 H 0.7326 1.0226 0.2559 0.034 Uiso 1 1 calc . . R
C27 C 1.09631(19) 0.99114(11) 0.36038(10) 0.0213(4) Uani 1 1 d . . .
H27 H 1.1158 1.0230 0.3870 0.026 Uiso 1 1 calc . . R
C11 C 0.6144(2) 1.02652(13) 0.17695(11) 0.0308(5) Uani 1 1 d . . .
H11 H 0.6106 1.0880 0.1465 0.037 Uiso 1 1 calc . . R
C28 C 1.19148(19) 0.98489(11) 0.29813(10) 0.0232(4) Uani 1 1 d . . .
H28 H 1.2766 1.0120 0.2825 0.028 Uiso 1 1 calc . . R
C9 C 0.5535(2) 0.88625(13) 0.20046(11) 0.0271(4) Uani 1 1 d . . .
H9 H 0.5081 0.8516 0.1859 0.032 Uiso 1 1 calc . . R
C10 C 0.5480(2) 0.97583(13) 0.15626(11) 0.0268(4) Uani 1 1 d . . .
H10 H 0.4985 1.0026 0.1117 0.032 Uiso 1 1 calc . . R
C15 C 0.4327(2) 0.90163(14) 0.51030(13) 0.0345(5) Uani 1 1 d . . .
H15 H 0.3330 0.9224 0.5070 0.041 Uiso 1 1 calc . . R
C17 C 0.6323(2) 0.84426(13) 0.58531(11) 0.0313(5) Uani 1 1 d . . .
H17 H 0.6690 0.8267 0.6330 0.038 Uiso 1 1 calc . . R
C57 C 0.4988(12) 0.6417(10) -0.1556(8) 0.035(3) Uiso 0.368(13) 1 d A 1 .
H57A H 0.5793 0.6720 -0.1897 0.052 Uiso 0.368(13) 1 calc A 1 GR
H57B H 0.4094 0.6700 -0.1790 0.052 Uiso 0.368(13) 1 calc A 1 GR
H57C H 0.5171 0.5798 -0.1484 0.052 Uiso 0.368(13) 1 calc A 1 GR
C58 C 0.4856(7) 0.6465(11) -0.0839(8) 0.0244(19) Uiso 0.368(13) 1 d A 1 .
N2 N 0.4758(5) 0.6495(9) -0.0257(7) 0.029(2) Uiso 0.368(13) 1 d A 1 .
N1 N 0.4700(7) 0.6892(8) -0.0524(6) 0.028(2) Uiso 0.264(11) 1 d B 2 .
C60 C 0.4818(6) 0.6188(6) -0.0596(5) 0.0247(18) Uiso 0.368(12) 1 d C 4 .
N3 N 0.4686(5) 0.6126(6) 0.0027(5) 0.0318(18) Uiso 0.368(12) 1 d C 4 .
C56 C 0.4833(10) 0.6759(9) -0.1077(7) 0.032(3) Uiso 0.264(11) 1 d B 2 .
C59 C 0.5075(10) 0.6171(7) -0.1398(5) 0.040(3) Uiso 0.368(12) 1 d C 4 .
H59A H 0.4363 0.6611 -0.1718 0.059 Uiso 0.368(12) 1 calc C 4 GR
H59B H 0.4978 0.5584 -0.1350 0.059 Uiso 0.368(12) 1 calc C 4 GR
H59C H 0.6047 0.6307 -0.1642 0.059 Uiso 0.368(12) 1 calc C 4 GR
C55 C 0.5016(15) 0.6626(10) -0.1766(8) 0.046(4) Uiso 0.264(11) 1 d B 2 .
H55A H 0.4271 0.7016 -0.2090 0.070 Uiso 0.264(11) 1 calc B 2 GR
H55B H 0.4932 0.6011 -0.1640 0.070 Uiso 0.264(11) 1 calc B 2 GR
H55C H 0.5970 0.6757 -0.2047 0.070 Uiso 0.264(11) 1 calc B 2 GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 S1 2.3335(5) . ?
Fe1 S7 2.3411(5) . ?
Fe1 S2 2.3505(5) . ?
Fe1 S6 2.3348(5) . ?
S4 C2 1.7523(16) . ?
S4 C1 1.7270(17) . ?
S1 C3 1.7451(17) . ?
S3 C1 1.7214(17) . ?
S3 C3 1.7512(17) . ?
S7 C5 1.7462(17) . ?
S5 C1 1.6613(17) . ?
S8 C4 1.7579(17) . ?
S8 C6 1.7290(18) . ?
S9 C5 1.7499(17) . ?
S9 C6 1.7221(18) . ?
S2 C2 1.7487(17) . ?
S10 C6 1.6613(18) . ?
S6 C4 1.7440(17) . ?
P2 C49 1.8000(16) . ?
P2 C37 1.7974(17) . ?
P2 C31 1.7916(17) . ?
P2 C43 1.7898(17) . ?
C4 C5 1.357(2) . ?
C2 C3 1.355(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.397(2) . ?
C32 C33 1.382(2) . ?
C54 H54 0.9500 . ?
C54 C49 1.398(2) . ?
C54 C53 1.388(2) . ?
C49 C50 1.398(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.394(2) . ?
C44 C45 1.380(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(2) . ?
C37 C38 1.388(2) . ?
C37 C42 1.397(2) . ?
C36 H36 0.9500 . ?
C36 C31 1.395(2) . ?
C36 C35 1.382(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.384(3) . ?
C46 C47 1.385(3) . ?
C48 H48 0.9500 . ?
C48 C43 1.393(2) . ?
C48 C47 1.387(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.385(3) . ?
C40 C41 1.381(3) . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.386(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.384(3) . ?
C52 H52 0.9500 . ?
C41 H41 0.9500 . ?
C45 H45 0.9500 . ?
C47 H47 0.9500 . ?
C34 H34 0.9500 . ?
P1 C25 1.7965(17) . ?
P1 C24 1.8014(17) . ?
P1 C7 1.7952(17) . ?
P1 C13 1.7950(18) . ?
C19 H19 0.9500 . ?
C19 C24 1.402(2) . ?
C19 C20 1.382(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(2) . ?
C23 C22 1.388(2) . ?
C25 C26 1.393(2) . ?
C25 C30 1.401(2) . ?
C18 H18 0.9500 . ?
C18 C13 1.399(3) . ?
C18 C17 1.388(3) . ?
C7 C8 1.392(2) . ?
C7 C12 1.396(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(2) . ?
C29 C28 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.390(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(2) . ?
C30 H30 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C13 C14 1.393(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(3) . ?
C16 C17 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(3) . ?
C28 H28 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.393(10) . ?
C58 N2 1.127(8) . ?
N1 C56 1.156(9) . ?
C60 N3 1.141(8) . ?
C60 C59 1.524(9) . ?
C56 C55 1.407(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

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
S1 Fe1 S7 112.306(18) . . ?
S1 Fe1 S2 94.549(17) . . ?
S1 Fe1 S6 122.916(18) . . ?
S7 Fe1 S2 122.827(18) . . ?
S6 Fe1 S7 94.092(17) . . ?
S6 Fe1 S2 112.596(18) . . ?
C1 S4 C2 98.48(8) . . ?
C3 S1 Fe1 95.91(6) . . ?
C1 S3 C3 98.66(8) . . ?
C5 S7 Fe1 96.39(6) . . ?
C6 S8 C4 98.37(8) . . ?
C6 S9 C5 98.76(8) . . ?
C2 S2 Fe1 95.48(6) . . ?
C4 S6 Fe1 96.84(6) . . ?
C37 P2 C49 112.34(8) . . ?
C31 P2 C49 109.05(8) . . ?
C31 P2 C37 108.27(8) . . ?
C43 P2 C49 106.65(8) . . ?
C43 P2 C37 109.43(8) . . ?
C43 P2 C31 111.14(8) . . ?
S6 C4 S8 118.69(10) . . ?
C5 C4 S8 115.34(13) . . ?
C5 C4 S6 125.96(13) . . ?
S2 C2 S4 118.01(9) . . ?
C3 C2 S4 115.44(13) . . ?
C3 C2 S2 126.54(13) . . ?
S3 C1 S4 111.98(9) . . ?
S5 C1 S4 124.61(10) . . ?
S5 C1 S3 123.40(10) . . ?
S7 C5 S9 117.91(10) . . ?
C4 C5 S7 126.62(13) . . ?
C4 C5 S9 115.47(13) . . ?
S1 C3 S3 117.82(9) . . ?
C2 C3 S1 126.78(13) . . ?
C2 C3 S3 115.38(13) . . ?
S9 C6 S8 112.04(10) . . ?
S10 C6 S8 124.87(11) . . ?
S10 C6 S9 123.10(11) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.50(16) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C49 119.51(17) . . ?
C54 C49 P2 120.05(13) . . ?
C54 C49 C50 120.13(15) . . ?
C50 C49 P2 119.77(13) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C45 C44 C43 119.44(17) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.42(17) . . ?
C51 C50 H50 120.3 . . ?
C38 C37 P2 119.94(13) . . ?
C38 C37 C42 119.83(16) . . ?
C42 C37 P2 119.91(13) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C31 119.58(16) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.42(17) . . ?
C47 C46 H46 119.8 . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C43 119.65(16) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.15(16) . . ?
C39 C38 H38 119.9 . . ?
C32 C31 P2 119.83(13) . . ?
C36 C31 P2 119.91(13) . . ?
C36 C31 C32 120.24(15) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.29(16) . . ?
C34 C33 H33 119.9 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.41(17) . . ?
C52 C51 H51 119.8 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.18(16) . . ?
C34 C35 H35 119.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.14(17) . . ?
C44 C43 P2 119.71(13) . . ?
C48 C43 P2 119.42(13) . . ?
C48 C43 C44 120.29(16) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.92(17) . . ?
C40 C39 H39 120.0 . . ?
C37 C42 H42 120.3 . . ?
C41 C42 C37 119.49(17) . . ?
C41 C42 H42 120.3 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.34(17) . . ?
C52 C53 H53 119.8 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.16(17) . . ?
C53 C52 H52 119.9 . . ?
C40 C41 C42 120.46(17) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C44 C45 C46 120.35(17) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C46 C47 C48 119.84(17) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C33 C34 C35 120.20(16) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C25 P1 C24 112.01(8) . . ?
C7 P1 C25 107.42(8) . . ?
C7 P1 C24 108.57(8) . . ?
C13 P1 C25 112.25(8) . . ?
C13 P1 C24 106.67(8) . . ?
C13 P1 C7 109.89(8) . . ?
C24 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C24 120.18(17) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.75(16) . . ?
C26 C25 P1 122.48(13) . . ?
C26 C25 C30 119.99(15) . . ?
C30 C25 P1 117.50(13) . . ?
C19 C24 P1 117.17(13) . . ?
C23 C24 P1 123.08(13) . . ?
C23 C24 C19 119.66(15) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C13 119.70(18) . . ?
C8 C7 P1 122.48(13) . . ?
C8 C7 C12 119.91(16) . . ?
C12 C7 P1 117.61(14) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 119.99(17) . . ?
C28 C29 H29 120.0 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.11(17) . . ?
C21 C22 H22 119.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.37(17) . . ?
C27 C26 H26 120.3 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 119.91(17) . . ?
C29 C30 H30 120.0 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.42(16) . . ?
C20 C21 H21 119.8 . . ?
C19 C20 C21 119.88(16) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.45(17) . . ?
C9 C8 H8 120.3 . . ?
C18 C13 P1 119.14(14) . . ?
C14 C13 P1 120.44(14) . . ?
C14 C13 C18 120.10(17) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.55(19) . . ?
C17 C16 H16 119.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.60(19) . . ?
C15 C14 H14 120.2 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 119.96(18) . . ?
C11 C12 H12 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.30(17) . . ?
C28 C27 H27 119.9 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.14(18) . . ?
C10 C11 H11 119.9 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.42(16) . . ?
C27 C28 H28 119.8 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.54(18) . . ?
C10 C9 H9 119.7 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.00(17) . . ?
C9 C10 H10 120.0 . . ?
C16 C15 C14 120.23(19) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.81(19) . . ?
C16 C17 H17 120.1 . . ?
N2 C58 C57 179.2(12) . . ?
N3 C60 C59 173.9(7) . . ?
N1 C56 C55 177.9(11) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?


_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jz3045_0m
_database_code_depnum_ccdc_archive 'CCDC 1064091'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_audit_creation_date             2015-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2839 for OlexSys, GUI svn.r4713)
;
_chemical_name_common            (Bu4N)2[Fe(C3S5)2]
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C6 Fe S10), 2(C16 H36 N)'
_chemical_formula_sum            'C38 H72 Fe N2 S10'
_chemical_formula_weight         933.43
_chemical_melting_point          unknown
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5730(5)
_cell_length_b                   32.0602(17)
_cell_length_c                   17.6411(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.509(3)
_cell_angle_gamma                90
_cell_volume                     4795.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.70a39
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1238 before and 0.1057 after correction.
The Ratio of minimum to maximum transmission is 0.9102.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'red plate'
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.171
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87156
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         1.270
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7925
_reflns_number_total             9433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v. 8.27 (Bruker, 2012)'
_computing_data_collection       'Apex2 v2.1-4'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+2.7409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C23(H23A,H23B), C35(H35A,H35B), C11(H11A,
 H11B), C31(H31A,H31B), C36(H36A,H36B), C29(H29A,H29B), C15(H15A,H15B),
 C19(H19A,H19B), C16(H16A,H16B), C32(H32A,H32B), C7(H7A,H7B), C20(H20A,H20B),
 C12(H12A,H12B), C37(H37A,H37B), C17(H17A,H17B), C8(H8A,H8B), C9(H9A,H9B),
 C24(H24A,H24B), C33(H33A,H33B), C13(H13A,H13B), C21(H21A,H21B), C25(H25A,H25B)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C38(H38A,H38B,H38C), C18(H18A,H18B,H18C), C34(H34A,H34B,
 H34C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C14(H14A,H14B,H14C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50616(3) 0.37647(2) 0.72254(2) 0.01486(8) Uani 1 1 d . . . . .
S9 S 0.29550(6) 0.41626(2) 0.46504(3) 0.01660(12) Uani 1 1 d . . . . .
S7 S 0.46061(6) 0.42683(2) 0.62563(3) 0.01676(12) Uani 1 1 d . . . . .
S4 S 0.87523(6) 0.37446(2) 0.95707(3) 0.01690(12) Uani 1 1 d . . . . .
S1 S 0.75406(6) 0.35997(2) 0.79041(3) 0.01614(12) Uani 1 1 d . . . . .
S2 S 0.41756(6) 0.40526(2) 0.83085(3) 0.01931(12) Uani 1 1 d . . . . .
S8 S 0.26981(6) 0.32761(2) 0.47254(3) 0.01985(12) Uani 1 1 d . . . . .
S3 S 0.59165(6) 0.41183(2) 0.99173(3) 0.01925(12) Uani 1 1 d . . . . .
S5 S 0.86275(7) 0.40003(2) 1.11870(3) 0.02102(13) Uani 1 1 d . . . . .
S6 S 0.41835(6) 0.32128(2) 0.63858(3) 0.01979(12) Uani 1 1 d . . . . .
S10 S 0.13637(7) 0.37196(2) 0.32675(3) 0.02357(13) Uani 1 1 d . . . . .
N2 N 1.02062(18) 0.52299(5) 0.27001(9) 0.0111(3) Uani 1 1 d . . . . .
N1 N -0.11058(19) 0.22837(5) 0.69559(9) 0.0125(3) Uani 1 1 d . . . . .
C27 C 0.9088(2) 0.50980(6) 0.19903(11) 0.0132(4) Uani 1 1 d . . . . .
H27A H 0.7992 0.5131 0.2097 0.016 Uiso 1 1 calc R . . . .
H27B H 0.9256 0.4798 0.1899 0.016 Uiso 1 1 calc R . . . .
C28 C 0.9249(2) 0.53357(6) 0.12570(11) 0.0150(4) Uani 1 1 d . . . . .
H28A H 1.0312 0.5290 0.1117 0.018 Uiso 1 1 calc R . . . .
H28B H 0.9110 0.5638 0.1337 0.018 Uiso 1 1 calc R . . . .
C23 C 1.0039(2) 0.49237(6) 0.33445(11) 0.0127(4) Uani 1 1 d . . . . .
H23A H 1.0266 0.4640 0.3170 0.015 Uiso 1 1 calc R . . . .
H23B H 1.0848 0.4991 0.3788 0.015 Uiso 1 1 calc R . . . .
C35 C 0.9776(2) 0.56721(6) 0.29093(11) 0.0128(4) Uani 1 1 d . . . . .
H35A H 0.9997 0.5863 0.2497 0.015 Uiso 1 1 calc R . . . .
H35B H 0.8627 0.5683 0.2926 0.015 Uiso 1 1 calc R . . . .
C11 C 0.0255(2) 0.20491(6) 0.66789(11) 0.0129(4) Uani 1 1 d . . . . .
H11A H 0.0981 0.1950 0.7133 0.015 Uiso 1 1 calc R . . . .
H11B H -0.0176 0.1800 0.6389 0.015 Uiso 1 1 calc R . . . .
C31 C 1.1918(2) 0.52222(6) 0.25571(11) 0.0130(4) Uani 1 1 d . . . . .
H31A H 1.2039 0.5427 0.2150 0.016 Uiso 1 1 calc R . . . .
H31B H 1.2598 0.5315 0.3030 0.016 Uiso 1 1 calc R . . . .
C36 C 1.0634(2) 0.58337(6) 0.36683(11) 0.0147(4) Uani 1 1 d . . . . .
H36A H 1.1788 0.5814 0.3671 0.018 Uiso 1 1 calc R . . . .
H36B H 1.0357 0.5660 0.4093 0.018 Uiso 1 1 calc R . . . .
C29 C 0.7992(3) 0.51795(7) 0.06139(11) 0.0183(4) Uani 1 1 d . . . . .
H29A H 0.8169 0.4880 0.0524 0.022 Uiso 1 1 calc R . . . .
H29B H 0.6938 0.5209 0.0775 0.022 Uiso 1 1 calc R . . . .
C15 C -0.2111(2) 0.25025(6) 0.62936(11) 0.0140(4) Uani 1 1 d . . . . .
H15A H -0.1438 0.2705 0.6067 0.017 Uiso 1 1 calc R . . . .
H15B H -0.2941 0.2663 0.6499 0.017 Uiso 1 1 calc R . . . .
C19 C -0.2060(2) 0.19599(6) 0.73189(11) 0.0136(4) Uani 1 1 d . . . . .
H19A H -0.1338 0.1803 0.7708 0.016 Uiso 1 1 calc R . . . .
H19B H -0.2505 0.1759 0.6918 0.016 Uiso 1 1 calc R . . . .
C16 C -0.2898(2) 0.22192(6) 0.56590(11) 0.0161(4) Uani 1 1 d . . . . .
H16A H -0.3728 0.2051 0.5850 0.019 Uiso 1 1 calc R . . . .
H16B H -0.2109 0.2026 0.5498 0.019 Uiso 1 1 calc R . . . .
C32 C 1.2512(2) 0.48008(6) 0.23236(11) 0.0150(4) Uani 1 1 d . . . . .
H32A H 1.1842 0.4702 0.1853 0.018 Uiso 1 1 calc R . . . .
H32B H 1.2445 0.4595 0.2735 0.018 Uiso 1 1 calc R . . . .
C2 C 0.5886(2) 0.39709(6) 0.89566(11) 0.0160(4) Uani 1 1 d . . . . .
C7 C -0.0490(2) 0.26191(6) 0.75284(11) 0.0151(4) Uani 1 1 d . . . . .
H7A H -0.1403 0.2768 0.7685 0.018 Uiso 1 1 calc R . . . .
H7B H 0.0113 0.2824 0.7268 0.018 Uiso 1 1 calc R . . . .
C5 C 0.3624(2) 0.35168(6) 0.55674(11) 0.0155(4) Uani 1 1 d . . . . .
C20 C -0.3406(2) 0.21347(6) 0.77001(12) 0.0176(4) Uani 1 1 d . . . . .
H20A H -0.4061 0.2323 0.7339 0.021 Uiso 1 1 calc R . . . .
H20B H -0.2968 0.2299 0.8158 0.021 Uiso 1 1 calc R . . . .
C12 C 0.1203(2) 0.23011(6) 0.61740(12) 0.0171(4) Uani 1 1 d . . . . .
H12A H 0.1387 0.2586 0.6387 0.021 Uiso 1 1 calc R . . . .
H12B H 0.0600 0.2326 0.5652 0.021 Uiso 1 1 calc R . . . .
C37 C 1.0178(3) 0.62872(6) 0.37869(12) 0.0179(4) Uani 1 1 d . . . . .
H37A H 1.0453 0.6459 0.3360 0.021 Uiso 1 1 calc R . . . .
H37B H 0.9023 0.6306 0.3781 0.021 Uiso 1 1 calc R . . . .
C10 C 0.1689(3) 0.31948(7) 0.85358(12) 0.0219(5) Uani 1 1 d . . . . .
H10A H 0.0949 0.3338 0.8145 0.033 Uiso 1 1 calc GR . . . .
H10B H 0.2608 0.3101 0.8310 0.033 Uiso 1 1 calc GR . . . .
H10C H 0.2033 0.3386 0.8961 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.7235(2) 0.37921(6) 0.87973(11) 0.0147(4) Uani 1 1 d . . . . .
C4 C 0.3770(2) 0.39376(6) 0.55245(11) 0.0143(4) Uani 1 1 d . . . . .
C17 C -0.3627(3) 0.24817(7) 0.49759(11) 0.0189(5) Uani 1 1 d . . . . .
H17A H -0.4333 0.2693 0.5153 0.023 Uiso 1 1 calc R . . . .
H17B H -0.2778 0.2631 0.4763 0.023 Uiso 1 1 calc R . . . .
C8 C 0.0561(3) 0.24667(7) 0.82490(12) 0.0200(5) Uani 1 1 d . . . . .
H8A H 0.1572 0.2363 0.8113 0.024 Uiso 1 1 calc R . . . .
H8B H 0.0039 0.2233 0.8478 0.024 Uiso 1 1 calc R . . . .
C9 C 0.0881(3) 0.28204(7) 0.88322(12) 0.0194(5) Uani 1 1 d . . . . .
H9A H -0.0132 0.2912 0.8983 0.023 Uiso 1 1 calc R . . . .
H9B H 0.1550 0.2713 0.9297 0.023 Uiso 1 1 calc R . . . .
C24 C 0.8436(2) 0.49195(7) 0.36116(12) 0.0189(5) Uani 1 1 d . . . . .
H24A H 0.7615 0.4844 0.3178 0.023 Uiso 1 1 calc R . . . .
H24B H 0.8191 0.5201 0.3791 0.023 Uiso 1 1 calc R . . . .
C33 C 1.4214(2) 0.48382(7) 0.21794(13) 0.0209(5) Uani 1 1 d . . . . .
H33A H 1.4850 0.4974 0.2626 0.025 Uiso 1 1 calc R . . . .
H33B H 1.4255 0.5017 0.1725 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2789(2) 0.20888(7) 0.61312(13) 0.0199(5) Uani 1 1 d . . . . .
H13A H 0.3371 0.2257 0.5794 0.024 Uiso 1 1 calc R . . . .
H13B H 0.3415 0.2089 0.6650 0.024 Uiso 1 1 calc R . . . .
C38 C 1.1021(3) 0.64571(7) 0.45445(12) 0.0245(5) Uani 1 1 d . . . . .
H38A H 1.2159 0.6467 0.4530 0.037 Uiso 1 1 calc GR . . . .
H38B H 1.0811 0.6275 0.4964 0.037 Uiso 1 1 calc GR . . . .
H38C H 1.0636 0.6739 0.4627 0.037 Uiso 1 1 calc GR . . . .
C21 C -0.4434(3) 0.17796(7) 0.79385(12) 0.0208(5) Uani 1 1 d . . . . .
H21A H -0.5375 0.1902 0.8118 0.025 Uiso 1 1 calc R . . . .
H21B H -0.4804 0.1606 0.7483 0.025 Uiso 1 1 calc R . . . .
C18 C -0.4563(3) 0.22190(7) 0.43470(12) 0.0224(5) Uani 1 1 d . . . . .
H18A H -0.5078 0.2402 0.3940 0.034 Uiso 1 1 calc GR . . . .
H18B H -0.5365 0.2058 0.4562 0.034 Uiso 1 1 calc GR . . . .
H18C H -0.3849 0.2028 0.4134 0.034 Uiso 1 1 calc GR . . . .
C6 C 0.2285(2) 0.37163(6) 0.41665(12) 0.0170(4) Uani 1 1 d . . . . .
C34 C 1.4922(3) 0.44123(7) 0.20474(13) 0.0265(5) Uani 1 1 d . . . . .
H34A H 1.4294 0.4277 0.1606 0.040 Uiso 1 1 calc GR . . . .
H34B H 1.4920 0.4239 0.2504 0.040 Uiso 1 1 calc GR . . . .
H34C H 1.6008 0.4448 0.1947 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.8424(2) 0.46077(7) 0.42582(12) 0.0208(5) Uani 1 1 d . . . . .
H25A H 0.9246 0.4686 0.4690 0.025 Uiso 1 1 calc R . . . .
H25B H 0.8686 0.4328 0.4077 0.025 Uiso 1 1 calc R . . . .
C22 C -0.3587(3) 0.15013(8) 0.85667(13) 0.0288(5) Uani 1 1 d . . . . .
H22A H -0.2722 0.1355 0.8374 0.043 Uiso 1 1 calc GR . . . .
H22B H -0.4331 0.1297 0.8721 0.043 Uiso 1 1 calc GR . . . .
H22C H -0.3161 0.1673 0.9009 0.043 Uiso 1 1 calc GR . . . .
C30 C 0.8017(3) 0.54184(8) -0.01298(12) 0.0258(5) Uani 1 1 d . . . . .
H30A H 0.7214 0.5304 -0.0529 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.9060 0.5391 -0.0290 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.7794 0.5714 -0.0050 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.2671(3) 0.16430(7) 0.58342(13) 0.0245(5) Uani 1 1 d . . . . .
H14A H 0.2000 0.1636 0.5334 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.2211 0.1466 0.6196 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.3726 0.1540 0.5781 0.037 Uiso 1 1 calc GR . . . .
C3 C 0.7802(2) 0.39569(6) 1.02742(11) 0.0167(4) Uani 1 1 d . . . . .
C26 C 0.6836(3) 0.45895(7) 0.45409(13) 0.0254(5) Uani 1 1 d . . . . .
H26A H 0.6014 0.4519 0.4113 0.038 Uiso 1 1 calc GR . . . .
H26B H 0.6603 0.4861 0.4752 0.038 Uiso 1 1 calc GR . . . .
H26C H 0.6866 0.4376 0.4940 0.038 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S7 2.3418(6) . ?
Fe1 S1 2.3402(6) . ?
Fe1 S2 2.3471(6) . ?
Fe1 S6 2.3581(6) . ?
S9 C4 1.751(2) . ?
S9 C6 1.721(2) . ?
S7 C4 1.741(2) . ?
S4 C1 1.747(2) . ?
S4 C3 1.722(2) . ?
S1 C1 1.747(2) . ?
S2 C2 1.740(2) . ?
S8 C5 1.756(2) . ?
S8 C6 1.728(2) . ?
S3 C2 1.756(2) . ?
S3 C3 1.725(2) . ?
S5 C3 1.666(2) . ?
S6 C5 1.749(2) . ?
S10 C6 1.664(2) . ?
N2 C27 1.520(2) . ?
N2 C23 1.525(2) . ?
N2 C35 1.524(2) . ?
N2 C31 1.526(2) . ?
N1 C11 1.528(2) . ?
N1 C15 1.517(2) . ?
N1 C19 1.521(2) . ?
N1 C7 1.516(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.529(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.518(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.522(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.520(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.526(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.523(3) . ?
C2 C1 1.358(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(3) . ?
C5 C4 1.358(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.536(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.532(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.517(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.528(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.518(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.526(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
S7 Fe1 S2 106.50(2) . . ?
S7 Fe1 S6 93.18(2) . . ?
S1 Fe1 S7 124.75(2) . . ?
S1 Fe1 S2 92.93(2) . . ?
S1 Fe1 S6 109.45(2) . . ?
S2 Fe1 S6 134.00(2) . . ?
C6 S9 C4 98.89(10) . . ?
C4 S7 Fe1 97.32(7) . . ?
C3 S4 C1 98.72(10) . . ?
C1 S1 Fe1 97.80(7) . . ?
C2 S2 Fe1 97.64(7) . . ?
C6 S8 C5 98.78(10) . . ?
C3 S3 C2 98.69(10) . . ?
C5 S6 Fe1 97.09(7) . . ?
C27 N2 C23 108.52(14) . . ?
C27 N2 C35 108.20(14) . . ?
C27 N2 C31 111.36(14) . . ?
C23 N2 C31 108.16(14) . . ?
C35 N2 C23 111.44(14) . . ?
C35 N2 C31 109.18(14) . . ?
C15 N1 C11 110.79(14) . . ?
C15 N1 C19 111.13(15) . . ?
C19 N1 C11 106.41(14) . . ?
C7 N1 C11 110.79(15) . . ?
C7 N1 C15 106.69(14) . . ?
C7 N1 C19 111.10(15) . . ?
N2 C27 H27A 108.3 . . ?
N2 C27 H27B 108.3 . . ?
N2 C27 C28 115.75(16) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C27 C28 C29 108.88(16) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
N2 C23 H23A 108.5 . . ?
N2 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 N2 115.25(15) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
N2 C35 H35A 108.5 . . ?
N2 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 N2 115.29(15) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
N1 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 N1 115.12(16) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
N2 C31 H31A 108.4 . . ?
N2 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 N2 115.32(16) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C35 C36 C37 110.14(16) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 112.11(18) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
N1 C15 H15A 108.4 . . ?
N1 C15 H15B 108.4 . . ?
N1 C15 C16 115.51(16) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
N1 C19 H19A 108.5 . . ?
N1 C19 H19B 108.5 . . ?
N1 C19 C20 115.09(16) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C15 C16 C17 109.72(17) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C33 110.04(16) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
S2 C2 S3 118.98(12) . . ?
C1 C2 S2 126.05(16) . . ?
C1 C2 S3 114.95(16) . . ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
N1 C7 C8 115.62(16) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
S6 C5 S8 119.20(12) . . ?
C4 C5 S8 115.05(15) . . ?
C4 C5 S6 125.67(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 C21 110.52(17) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.31(17) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.25(17) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
S4 C1 S1 118.70(12) . . ?
C2 C1 S4 115.72(15) . . ?
C2 C1 S1 125.56(16) . . ?
S7 C4 S9 117.97(12) . . ?
C5 C4 S9 115.47(15) . . ?
C5 C4 S7 126.51(16) . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 112.34(18) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C9 110.37(17) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C10 C9 C8 113.63(18) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 C25 110.26(17) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.58(18) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 114.86(18) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.76(18) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S9 C6 S8 111.77(12) . . ?
S10 C6 S9 122.96(13) . . ?
S10 C6 S8 125.27(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C24 C25 C26 112.22(18) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S4 C3 S3 111.91(12) . . ?
S5 C3 S4 123.43(13) . . ?
S5 C3 S3 124.67(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Fe1 S7 C4 S9 172.56(10) . . . . ?
Fe1 S7 C4 C5 -4.71(19) . . . . ?
Fe1 S1 C1 S4 178.97(10) . . . . ?
Fe1 S1 C1 C2 0.62(19) . . . . ?
Fe1 S2 C2 S3 -178.35(10) . . . . ?
Fe1 S2 C2 C1 0.3(2) . . . . ?
Fe1 S6 C5 S8 -175.19(10) . . . . ?
Fe1 S6 C5 C4 1.42(19) . . . . ?
S2 C2 C1 S4 -179.06(12) . . . . ?
S2 C2 C1 S1 -0.7(3) . . . . ?
S8 C5 C4 S9 1.9(2) . . . . ?
S8 C5 C4 S7 179.25(12) . . . . ?
S3 C2 C1 S4 -0.4(2) . . . . ?
S3 C2 C1 S1 177.98(12) . . . . ?
S6 C5 C4 S9 -174.81(12) . . . . ?
S6 C5 C4 S7 2.5(3) . . . . ?
N2 C27 C28 C29 -177.23(16) . . . . ?
N2 C23 C24 C25 -179.28(17) . . . . ?
N2 C35 C36 C37 176.48(16) . . . . ?
N2 C31 C32 C33 178.58(16) . . . . ?
N1 C11 C12 C13 163.06(16) . . . . ?
N1 C15 C16 C17 -170.34(16) . . . . ?
N1 C19 C20 C21 171.53(16) . . . . ?
N1 C7 C8 C9 -170.83(17) . . . . ?
C27 N2 C23 C24 -64.3(2) . . . . ?
C27 N2 C35 C36 172.21(16) . . . . ?
C27 N2 C31 C32 -59.3(2) . . . . ?
C27 C28 C29 C30 176.95(17) . . . . ?
C23 N2 C27 C28 -172.32(16) . . . . ?
C23 N2 C35 C36 53.0(2) . . . . ?
C23 N2 C31 C32 59.9(2) . . . . ?
C23 C24 C25 C26 -179.51(18) . . . . ?
C35 N2 C27 C28 66.6(2) . . . . ?
C35 N2 C23 C24 54.8(2) . . . . ?
C35 N2 C31 C32 -178.68(16) . . . . ?
C35 C36 C37 C38 179.95(17) . . . . ?
C11 N1 C15 C16 61.3(2) . . . . ?
C11 N1 C19 C20 174.80(16) . . . . ?
C11 N1 C7 C8 -59.4(2) . . . . ?
C11 C12 C13 C14 57.5(2) . . . . ?
C31 N2 C27 C28 -53.4(2) . . . . ?
C31 N2 C23 C24 174.78(16) . . . . ?
C31 N2 C35 C36 -66.4(2) . . . . ?
C31 C32 C33 C34 172.46(18) . . . . ?
C15 N1 C11 C12 49.0(2) . . . . ?
C15 N1 C19 C20 -64.5(2) . . . . ?
C15 N1 C7 C8 179.97(17) . . . . ?
C15 C16 C17 C18 -174.87(17) . . . . ?
C19 N1 C11 C12 169.94(16) . . . . ?
C19 N1 C15 C16 -56.8(2) . . . . ?
C19 N1 C7 C8 58.7(2) . . . . ?
C19 C20 C21 C22 66.2(2) . . . . ?
C2 S3 C3 S4 0.82(13) . . . . ?
C2 S3 C3 S5 -179.43(14) . . . . ?
C7 N1 C11 C12 -69.2(2) . . . . ?
C7 N1 C15 C16 -178.04(16) . . . . ?
C7 N1 C19 C20 54.1(2) . . . . ?
C7 C8 C9 C10 -59.4(2) . . . . ?
C5 S8 C6 S9 1.01(13) . . . . ?
C5 S8 C6 S10 -179.32(14) . . . . ?
C1 S4 C3 S3 -0.99(13) . . . . ?
C1 S4 C3 S5 179.26(14) . . . . ?
C4 S9 C6 S8 -0.17(13) . . . . ?
C4 S9 C6 S10 -179.85(14) . . . . ?
C6 S9 C4 S7 -178.65(12) . . . . ?
C6 S9 C4 C5 -1.08(17) . . . . ?
C6 S8 C5 S6 175.16(12) . . . . ?
C6 S8 C5 C4 -1.80(18) . . . . ?
C3 S4 C1 S1 -177.64(12) . . . . ?
C3 S4 C1 C2 0.86(18) . . . . ?
C3 S3 C2 S2 178.50(12) . . . . ?
C3 S3 C2 C1 -0.26(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
