#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179555 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502421.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_4502421
loop_
_publ_author_name
'Zhang, Bin'
'Kurmoo, Mohamedally'
'Mori, Takehiko'
'Zhang, Yan'
'Pratt, Francis Laurence'
'Zhu, Daoben'
_publ_section_title
;
 Polymorphism in Hybrid Organic−Inorganic Bilayered Magnetic
 Conductors (BEDT-TTF)3(FeIIICl4)2, BEDT-TTF =
 bis(ethylenedithio)tetrathiafulvalene
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              782
_journal_paper_doi               10.1021/cg9011718
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C30 H24 Cl8 Fe2 S24'
_chemical_formula_weight         1549.23
_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                100.5560(10)
_cell_angle_beta                 96.8600(10)
_cell_angle_gamma                90.0280(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3935(2)
_cell_length_b                   14.5251(2)
_cell_length_c                   28.1362(5)
_cell_measurement_reflns_used    66608
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     5341.11(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  KappaCCD
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            69085
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Gaussian integration (Coppens, 1970)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.834
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         23279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0534
_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)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                10315
_reflns_number_total             23279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9011718_si_004.cif
_cod_data_source_block           110K
_cod_original_cell_volume        5341.11(14)
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               4502421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.83127(6) 0.09527(6) 0.18737(3) 0.0174(2) Uani 1 1 d .
Fe2 Fe 1.01201(6) -0.40091(6) 0.18832(3) 0.0171(2) Uani 1 1 d .
Fe3 Fe 0.51324(6) -0.40535(6) 0.18748(3) 0.0172(2) Uani 1 1 d .
Fe4 Fe 0.33133(6) -0.90152(6) 0.18844(3) 0.0175(2) Uani 1 1 d .
Cl1 Cl 0.77455(12) 0.07479(11) 0.10982(6) 0.0278(4) Uani 1 1 d .
Cl2 Cl 0.92133(12) -0.02573(10) 0.19983(6) 0.0282(4) Uani 1 1 d .
Cl3 Cl 0.70368(13) 0.10636(11) 0.22952(6) 0.0321(4) Uani 1 1 d .
Cl4 Cl 0.92408(12) 0.22388(10) 0.20918(6) 0.0265(4) Uani 1 1 d .
Cl5 Cl 1.02749(12) -0.42215(11) 0.11040(6) 0.0277(4) Uani 1 1 d .
Cl6 Cl 0.66163(12) -0.39428(11) 0.22998(6) 0.0317(4) Uani 1 1 d .
Cl7 Cl 1.16296(12) -0.38553(11) 0.22871(6) 0.0307(4) Uani 1 1 d .
Cl8 Cl 0.92958(12) -0.27375(10) 0.21110(6) 0.0284(4) Uani 1 1 d .
Cl9 Cl 0.43129(12) -0.27650(10) 0.20919(6) 0.0258(4) Uani 1 1 d .
Cl10 Cl 0.53211(12) -0.42586(11) 0.11006(6) 0.0280(4) Uani 1 1 d .
Cl11 Cl 0.93115(12) -0.52328(10) 0.20158(6) 0.0263(4) Uani 1 1 d .
Cl12 Cl 0.42897(12) -0.52619(10) 0.19977(6) 0.0272(4) Uani 1 1 d .
Cl13 Cl 0.42535(12) -0.77412(10) 0.21107(6) 0.0283(4) Uani 1 1 d .
Cl14 Cl 0.27644(12) -0.92286(11) 0.11063(6) 0.0283(4) Uani 1 1 d .
Cl15 Cl 0.20096(12) -0.88592(11) 0.22924(6) 0.0315(4) Uani 1 1 d .
Cl16 Cl 0.41910(12) -1.02351(10) 0.20152(6) 0.0255(4) Uani 1 1 d .
S1 S 1.25557(12) -0.35217(12) 0.45896(6) 0.0260(4) Uani 1 1 d .
S2 S 1.47136(12) -0.37927(10) 0.48170(6) 0.0172(4) Uani 1 1 d .
S3 S 1.22389(12) -0.36130(12) 0.57005(6) 0.0277(4) Uani 1 1 d .
S4 S 1.43581(12) -0.40715(10) 0.58973(6) 0.0178(4) Uani 1 1 d .
S5 S 1.26458(12) -0.33683(11) 0.35633(6) 0.0206(4) Uani 1 1 d .
S6 S 1.52468(12) -0.35727(13) 0.38657(7) 0.0325(5) Uani 1 1 d .
S7 S 1.17349(13) -0.36492(13) 0.66833(7) 0.0321(5) Uani 1 1 d .
S8 S 1.42756(12) -0.42125(11) 0.69254(6) 0.0226(4) Uani 1 1 d .
S9 S 0.89108(12) -0.09271(10) 0.41040(6) 0.0177(4) Uani 1 1 d .
S10 S 0.68890(12) -0.13850(12) 0.42991(6) 0.0277(4) Uani 1 1 d .
S11 S 0.98049(12) -0.12075(10) 0.51812(6) 0.0173(4) Uani 1 1 d .
S12 S 0.77622(12) -0.14774(12) 0.54100(6) 0.0269(4) Uani 1 1 d .
S13 S 0.83157(12) -0.07888(11) 0.30740(6) 0.0226(4) Uani 1 1 d .
S14 S 0.58967(12) -0.13504(13) 0.33155(7) 0.0315(5) Uani 1 1 d .
S15 S 1.08121(12) -0.14310(13) 0.61330(7) 0.0328(5) Uani 1 1 d .
S16 S 0.83660(12) -0.16315(11) 0.64357(6) 0.0202(4) Uani 1 1 d .
S17 S 0.75715(12) -0.38137(12) 0.45548(6) 0.0269(4) Uani 1 1 d .
S18 S 0.97591(12) -0.37775(11) 0.48328(6) 0.0179(4) Uani 1 1 d .
S19 S 0.72287(12) -0.39267(13) 0.56567(6) 0.0287(4) Uani 1 1 d .
S20 S 0.93917(11) -0.41776(11) 0.58963(6) 0.0184(4) Uani 1 1 d .
S21 S 0.77116(12) -0.35041(11) 0.35472(6) 0.0201(4) Uani 1 1 d .
S22 S 1.02916(12) -0.32866(13) 0.39345(7) 0.0340(5) Uani 1 1 d .
S23 S 0.67025(13) -0.39449(13) 0.66323(7) 0.0333(5) Uani 1 1 d .
S24 S 0.92710(12) -0.43464(11) 0.69208(6) 0.0205(4) Uani 1 1 d .
S25 S 1.39420(11) -0.08223(11) 0.41028(6) 0.0183(4) Uani 1 1 d .
S26 S 1.18974(12) -0.10745(13) 0.43440(6) 0.0302(5) Uani 1 1 d .
S27 S 1.48430(12) -0.12229(11) 0.51677(6) 0.0182(4) Uani 1 1 d .
S28 S 1.27917(12) -0.11842(12) 0.54466(6) 0.0271(4) Uani 1 1 d .
S29 S 1.33061(12) -0.06532(11) 0.30799(6) 0.0209(4) Uani 1 1 d .
S30 S 1.08828(13) -0.10530(13) 0.33680(7) 0.0334(5) Uani 1 1 d .
S31 S 1.58245(13) -0.17088(14) 0.60672(7) 0.0345(5) Uani 1 1 d .
S32 S 1.34371(12) -0.14938(11) 0.64538(6) 0.0210(4) Uani 1 1 d .
S33 S 1.10827(13) -0.57117(12) 0.99417(7) 0.0285(4) Uani 1 1 d .
S34 S 1.27625(12) -0.54228(11) 1.07099(6) 0.0255(4) Uani 1 1 d .
S35 S 1.22507(12) -0.45151(11) 0.93057(6) 0.0260(4) Uani 1 1 d .
S36 S 1.39372(12) -0.42268(12) 1.00709(6) 0.0265(4) Uani 1 1 d .
S37 S 0.99060(13) -0.69635(12) 1.03723(7) 0.0321(5) Uani 1 1 d .
S38 S 1.19396(13) -0.66125(12) 1.13192(7) 0.0335(5) Uani 1 1 d .
S39 S 1.30854(13) -0.33455(12) 0.86893(7) 0.0313(5) Uani 1 1 d .
S40 S 1.51210(13) -0.30001(12) 0.96295(7) 0.0322(5) Uani 1 1 d .
S41 S 1.49058(12) -0.95258(12) 0.93021(6) 0.0272(4) Uani 1 1 d .
S42 S 1.35974(13) -0.92705(12) 1.00636(7) 0.0296(5) Uani 1 1 d .
S43 S 1.37664(14) -0.83409(12) 0.86950(7) 0.0337(5) Uani 1 1 d .
S44 S 1.21913(13) -0.80283(12) 0.96325(7) 0.0339(5) Uani 1 1 d .
S45 S 1.13870(13) -0.07563(11) -0.00654(6) 0.0272(4) Uani 1 1 d .
S46 S 1.00982(12) -0.04369(11) 0.07062(6) 0.0257(4) Uani 1 1 d .
S47 S 1.27782(13) -0.19910(12) 0.03761(7) 0.0308(5) Uani 1 1 d .
S48 S 1.12282(13) -0.16089(12) 0.13258(7) 0.0314(5) Uani 1 1 d .
C1 C 1.3530(4) -0.3714(4) 0.5016(2) 0.0160(15) Uani 1 1 d .
C2 C 1.3385(4) -0.3800(4) 0.5479(2) 0.0196(15) Uani 1 1 d .
C3 C 1.3290(4) -0.3504(4) 0.4122(2) 0.0152(15) Uani 1 1 d .
C4 C 1.4290(5) -0.3598(4) 0.4236(2) 0.0156(15) Uani 1 1 d .
C5 C 1.2648(4) -0.3826(4) 0.6280(2) 0.0212(15) Uani 1 1 d .
C6 C 1.3624(4) -0.4030(4) 0.6375(2) 0.0152(14) Uani 1 1 d .
C7 C 1.3658(5) -0.3082(5) 0.3245(2) 0.0347(17) Uani 1 1 d .
H7A H 1.3393 -0.3103 0.2900 0.042 Uiso 1 1 calc R
H7B H 1.3891 -0.2430 0.3384 0.042 Uiso 1 1 calc R
C8 C 1.4519(5) -0.3688(5) 0.3265(2) 0.0346(19) Uani 1 1 d .
H8A H 1.4969 -0.3549 0.3031 0.042 Uiso 1 1 calc R
H8B H 1.4279 -0.4347 0.3157 0.042 Uiso 1 1 calc R
C9 C 1.2403(5) -0.3925(5) 0.7236(2) 0.0294(17) Uani 1 1 d .
H9A H 1.2041 -0.3650 0.7514 0.035 Uiso 1 1 calc R
H9B H 1.2388 -0.4614 0.7212 0.035 Uiso 1 1 calc R
C10 C 1.3481(4) -0.3580(4) 0.7343(2) 0.0220(15) Uani 1 1 d .
H10A H 1.3743 -0.3644 0.7679 0.026 Uiso 1 1 calc R
H10B H 1.3509 -0.2907 0.7324 0.026 Uiso 1 1 calc R
C11 C 0.8153(4) -0.1207(4) 0.4517(2) 0.0178(15) Uani 1 1 d .
C12 C 0.8524(4) -0.1300(4) 0.4980(2) 0.0188(15) Uani 1 1 d .
C13 C 0.7946(4) -0.0975(4) 0.3628(2) 0.0178(15) Uani 1 1 d .
C14 C 0.7009(4) -0.1176(4) 0.3723(2) 0.0199(15) Uani 1 1 d .
C15 C 0.9675(4) -0.1401(4) 0.5764(2) 0.0177(15) Uani 1 1 d .
C16 C 0.8734(4) -0.1501(4) 0.5879(2) 0.0156(14) Uani 1 1 d .
C17 C 0.7303(4) -0.1413(4) 0.2655(2) 0.0215(15) Uani 1 1 d .
H17A H 0.7393 -0.1340 0.2320 0.026 Uiso 1 1 calc R
H17B H 0.7341 -0.2088 0.2669 0.026 Uiso 1 1 calc R
C18 C 0.6286(5) -0.1079(4) 0.2764(2) 0.0257(16) Uani 1 1 d .
H18A H 0.5785 -0.1358 0.2487 0.031 Uiso 1 1 calc R
H18B H 0.6278 -0.0391 0.2786 0.031 Uiso 1 1 calc R
C19 C 1.0385(5) -0.1309(5) 0.6733(2) 0.0317(18) Uani 1 1 d .
H19A H 1.0950 -0.1448 0.6967 0.038 Uiso 1 1 calc R
H19B H 1.0201 -0.0649 0.6839 0.038 Uiso 1 1 calc R
C20 C 0.9529(4) -0.1912(5) 0.6752(2) 0.0332(17) Uani 1 1 d .
H20A H 0.9436 -0.1887 0.7098 0.040 Uiso 1 1 calc R
H20B H 0.9691 -0.2565 0.6616 0.040 Uiso 1 1 calc R
C21 C 0.8569(4) -0.3880(4) 0.5008(2) 0.0167(14) Uani 1 1 d .
C22 C 0.8421(4) -0.3982(4) 0.5463(2) 0.0196(15) Uani 1 1 d .
C23 C 0.8331(4) -0.3585(4) 0.4122(2) 0.0166(15) Uani 1 1 d .
C24 C 0.9338(4) -0.3554(4) 0.4253(2) 0.0183(15) Uani 1 1 d .
C25 C 0.7659(5) -0.4074(4) 0.6256(2) 0.0215(16) Uani 1 1 d .
C26 C 0.8643(5) -0.4199(4) 0.6361(2) 0.0203(15) Uani 1 1 d .
C27 C 0.8779(5) -0.3861(5) 0.3200(2) 0.0377(18) Uani 1 1 d .
H27A H 0.8968 -0.4502 0.3243 0.045 Uiso 1 1 calc R
H27B H 0.8552 -0.3886 0.2850 0.045 Uiso 1 1 calc R
C28 C 0.9649(5) -0.3267(5) 0.3333(2) 0.0326(17) Uani 1 1 d .
H28A H 0.9451 -0.2616 0.3316 0.039 Uiso 1 1 calc R
H28B H 1.0127 -0.3453 0.3092 0.039 Uiso 1 1 calc R
C29 C 0.7354(5) -0.4169(5) 0.7201(2) 0.0288(17) Uani 1 1 d .
H29A H 0.6964 -0.3899 0.7468 0.035 Uiso 1 1 calc R
H29B H 0.7372 -0.4854 0.7187 0.035 Uiso 1 1 calc R
C30 C 0.8419(4) -0.3775(4) 0.7321(2) 0.0248(16) Uani 1 1 d .
H30A H 0.8671 -0.3835 0.7660 0.030 Uiso 1 1 calc R
H30B H 0.8413 -0.3100 0.7306 0.030 Uiso 1 1 calc R
C31 C 1.3182(5) -0.1016(4) 0.4539(2) 0.0197(15) Uani 1 1 d .
C32 C 1.3562(4) -0.1129(4) 0.4987(2) 0.0175(15) Uani 1 1 d .
C33 C 1.2956(4) -0.0800(4) 0.3639(2) 0.0171(15) Uani 1 1 d .
C34 C 1.2027(5) -0.0923(4) 0.3745(2) 0.0222(16) Uani 1 1 d .
C35 C 1.4703(4) -0.1449(4) 0.5747(2) 0.0151(15) Uani 1 1 d .
C36 C 1.3769(5) -0.1408(4) 0.5879(2) 0.0160(15) Uani 1 1 d .
C37 C 1.2251(5) -0.1237(4) 0.2679(2) 0.0264(17) Uani 1 1 d .
H37A H 1.2335 -0.1193 0.2339 0.032 Uiso 1 1 calc R
H37B H 1.2244 -0.1909 0.2703 0.032 Uiso 1 1 calc R
C38 C 1.1250(4) -0.0819(4) 0.2801(2) 0.0241(16) Uani 1 1 d .
H38A H 1.0720 -0.1072 0.2533 0.029 Uiso 1 1 calc R
H38B H 1.1293 -0.0132 0.2820 0.029 Uiso 1 1 calc R
C39 C 1.5488(5) -0.1731(5) 0.6669(2) 0.0362(18) Uani 1 1 d .
H39A H 1.5306 -0.2383 0.6687 0.043 Uiso 1 1 calc R
H39B H 1.6085 -0.1536 0.6910 0.043 Uiso 1 1 calc R
C40 C 1.4670(5) -0.1138(4) 0.6800(2) 0.0344(17) Uani 1 1 d .
H40A H 1.4835 -0.0496 0.6758 0.041 Uiso 1 1 calc R
H40B H 1.4616 -0.1114 0.7150 0.041 Uiso 1 1 calc R
C41 C 1.2272(5) -0.5224(4) 1.0146(2) 0.0237(16) Uani 1 1 d .
C42 C 1.2758(5) -0.4712(4) 0.9873(2) 0.0232(16) Uani 1 1 d .
C43 C 1.1001(5) -0.6282(4) 1.0422(2) 0.0243(16) Uani 1 1 d .
C44 C 1.1779(5) -0.6150(4) 1.0786(2) 0.0209(15) Uani 1 1 d .
C45 C 1.3234(5) -0.3793(4) 0.9222(2) 0.0215(16) Uani 1 1 d .
C46 C 1.4015(5) -0.3654(4) 0.9586(2) 0.0243(16) Uani 1 1 d .
C47 C 0.9925(5) -0.7102(4) 1.0996(2) 0.0317(18) Uani 1 1 d .
H47A H 0.9801 -0.6489 1.1198 0.038 Uiso 1 1 calc R
H47B H 0.9374 -0.7540 1.1019 0.038 Uiso 1 1 calc R
C48 C 1.0922(5) -0.7472(4) 1.1198(3) 0.0347(19) Uani 1 1 d .
H48A H 1.1107 -0.8019 1.0962 0.042 Uiso 1 1 calc R
H48B H 1.0832 -0.7689 1.1504 0.042 Uiso 1 1 calc R
C49 C 1.4108(4) -0.2486(4) 0.8810(3) 0.0315(18) Uani 1 1 d .
H49A H 1.4194 -0.2266 0.8504 0.038 Uiso 1 1 calc R
H49B H 1.3924 -0.1940 0.9047 0.038 Uiso 1 1 calc R
C50 C 1.5099(4) -0.2849(4) 0.9007(2) 0.0292(17) Uani 1 1 d .
H50A H 1.5647 -0.2405 0.8986 0.035 Uiso 1 1 calc R
H50B H 1.5228 -0.3458 0.8802 0.035 Uiso 1 1 calc R
C51 C 1.4683(5) -0.9741(4) 0.9862(2) 0.0255(17) Uani 1 1 d .
C52 C 1.3874(4) -0.8813(4) 0.9222(2) 0.0216(16) Uani 1 1 d .
C53 C 1.3276(5) -0.8693(4) 0.9582(2) 0.0247(16) Uani 1 1 d .
C54 C 1.2805(5) -0.7493(4) 0.8822(3) 0.0310(18) Uani 1 1 d .
H54A H 1.3106 -0.6953 0.9064 0.037 Uiso 1 1 calc R
H54B H 1.2567 -0.7262 0.8520 0.037 Uiso 1 1 calc R
C55 C 1.1917(5) -0.7867(4) 0.9013(2) 0.0304(18) Uani 1 1 d .
H55A H 1.1693 -0.8474 0.8805 0.036 Uiso 1 1 calc R
H55B H 1.1357 -0.7426 0.8991 0.036 Uiso 1 1 calc R
C56 C 1.0311(4) -0.0254(4) 0.0137(2) 0.0221(16) Uani 1 1 d .
C57 C 1.1708(5) -0.1311(4) 0.0424(2) 0.0238(16) Uani 1 1 d .
C58 C 1.1119(5) -0.1171(4) 0.0788(2) 0.0221(16) Uani 1 1 d .
C59 C 1.3076(5) -0.2117(4) 0.1001(2) 0.0308(18) Uani 1 1 d .
H59A H 1.3635 -0.2559 0.1024 0.037 Uiso 1 1 calc R
H59B H 1.3311 -0.1502 0.1198 0.037 Uiso 1 1 calc R
C60 C 1.2188(5) -0.2471(4) 0.1214(3) 0.0348(19) Uani 1 1 d .
H60A H 1.2437 -0.2669 0.1524 0.042 Uiso 1 1 calc R
H60B H 1.1882 -0.3028 0.0987 0.042 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'
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
Cl3 Fe1 Cl1 108.88(7) .
Cl3 Fe1 Cl2 110.29(7) .
Cl1 Fe1 Cl2 108.19(7) .
Cl3 Fe1 Cl4 109.13(7) .
Cl1 Fe1 Cl4 110.47(7) .
Cl2 Fe1 Cl4 109.87(7) .
Cl8 Fe2 Cl7 108.39(7) .
Cl8 Fe2 Cl5 111.18(7) .
Cl7 Fe2 Cl5 108.04(7) .
Cl8 Fe2 Cl11 109.92(7) .
Cl7 Fe2 Cl11 111.38(7) .
Cl5 Fe2 Cl11 107.93(7) .
Cl6 Fe3 Cl12 110.29(7) .
Cl6 Fe3 Cl10 108.79(7) .
Cl12 Fe3 Cl10 108.27(7) .
Cl6 Fe3 Cl9 109.09(7) .
Cl12 Fe3 Cl9 109.82(7) .
Cl10 Fe3 Cl9 110.58(7) .
Cl13 Fe4 Cl16 109.85(7) .
Cl13 Fe4 Cl14 111.14(7) .
Cl16 Fe4 Cl14 107.87(7) .
Cl13 Fe4 Cl15 108.26(7) .
Cl16 Fe4 Cl15 111.52(7) .
Cl14 Fe4 Cl15 108.21(7) .
C1 S1 C3 96.0(3) .
C4 S2 C1 94.7(3) .
C2 S3 C5 95.8(3) .
C2 S4 C6 95.4(3) .
C3 S5 C7 101.6(3) .
C4 S6 C8 101.3(3) .
C5 S7 C9 102.4(3) .
C6 S8 C10 99.5(3) .
C11 S9 C13 95.5(3) .
C14 S10 C11 95.5(3) .
C12 S11 C15 94.9(3) .
C12 S12 C16 96.2(3) .
C13 S13 C17 99.7(3) .
C14 S14 C18 102.9(3) .
C15 S15 C19 101.1(3) .
C16 S16 C20 101.4(3) .
C21 S17 C23 95.3(3) .
C21 S18 C24 95.7(3) .
C22 S19 C25 94.8(3) .
C22 S20 C26 96.0(3) .
C23 S21 C27 96.8(3) .
C24 S22 C28 103.3(3) .
C25 S23 C29 102.0(3) .
C26 S24 C30 100.0(3) .
C31 S25 C33 95.8(3) .
C31 S26 C34 95.0(3) .
C32 S27 C35 95.7(3) .
C36 S28 C32 95.4(3) .
C33 S29 C37 99.6(3) .
C34 S30 C38 102.0(3) .
C35 S31 C39 103.4(3) .
C36 S32 C40 96.7(3) .
C43 S33 C41 96.2(3) .
C41 S34 C44 96.4(3) .
C42 S35 C45 96.3(3) .
C42 S36 C46 96.4(3) .
C43 S37 C47 99.8(3) .
C44 S38 C48 100.8(3) .
C45 S39 C49 100.8(3) .
C46 S40 C50 100.3(3) .
C51 S41 C52 96.2(3) .
C51 S42 C53 96.0(3) .
C52 S43 C54 100.4(3) .
C53 S44 C55 99.5(3) .
C56 S45 C57 96.0(3) .
C56 S46 C58 96.3(3) .
C57 S47 C59 99.8(3) .
C58 S48 C60 100.9(3) .
C2 C1 S1 122.4(5) .
C2 C1 S2 122.2(5) .
S1 C1 S2 115.3(4) .
C1 C2 S3 122.7(5) .
C1 C2 S4 122.3(5) .
S3 C2 S4 115.0(4) .
C4 C3 S1 115.9(5) .
C4 C3 S5 128.1(5) .
S1 C3 S5 116.0(3) .
C3 C4 S2 117.9(5) .
C3 C4 S6 128.2(5) .
S2 C4 S6 113.9(3) .
C6 C5 S3 117.3(5) .
C6 C5 S7 128.3(5) .
S3 C5 S7 114.2(3) .
C5 C6 S8 128.2(5) .
C5 C6 S4 116.6(5) .
S8 C6 S4 115.1(3) .
C8 C7 S5 115.2(5) .
C7 C8 S6 114.5(5) .
C10 C9 S7 114.6(4) .
C9 C10 S8 112.7(4) .
C12 C11 S10 122.1(5) .
C12 C11 S9 122.7(5) .
S10 C11 S9 115.2(4) .
C11 C12 S12 122.9(5) .
C11 C12 S11 121.9(5) .
S12 C12 S11 115.2(4) .
C14 C13 S9 116.6(5) .
C14 C13 S13 127.9(5) .
S9 C13 S13 115.5(3) .
C13 C14 S10 117.3(5) .
C13 C14 S14 127.9(5) .
S10 C14 S14 114.6(3) .
C16 C15 S15 128.0(5) .
C16 C15 S11 117.9(5) .
S15 C15 S11 114.1(3) .
C15 C16 S16 128.4(5) .
C15 C16 S12 115.7(5) .
S16 C16 S12 115.9(3) .
C18 C17 S13 113.2(4) .
C17 C18 S14 115.2(4) .
C20 C19 S15 114.4(5) .
C19 C20 S16 115.5(5) .
C22 C21 S18 122.8(5) .
C22 C21 S17 122.4(5) .
S18 C21 S17 114.8(3) .
C21 C22 S20 122.9(5) .
C21 C22 S19 122.1(5) .
S20 C22 S19 115.0(4) .
C24 C23 S17 117.0(5) .
C24 C23 S21 126.4(5) .
S17 C23 S21 116.4(3) .
C23 C24 S22 129.2(5) .
C23 C24 S18 116.9(5) .
S22 C24 S18 113.9(3) .
C26 C25 S23 130.1(5) .
C26 C25 S19 117.3(5) .
S23 C25 S19 112.4(4) .
C25 C26 S24 127.0(5) .
C25 C26 S20 116.8(5) .
S24 C26 S20 116.1(4) .
C28 C27 S21 115.1(5) .
C27 C28 S22 114.6(5) .
C30 C29 S23 114.8(4) .
C29 C30 S24 113.5(4) .
C32 C31 S26 122.8(5) .
C32 C31 S25 122.4(5) .
S26 C31 S25 114.8(4) .
C31 C32 S27 123.7(5) .
C31 C32 S28 122.0(5) .
S27 C32 S28 114.3(4) .
C34 C33 S29 127.3(5) .
C34 C33 S25 116.9(5) .
S29 C33 S25 115.8(3) .
C33 C34 S30 129.9(5) .
C33 C34 S26 117.4(5) .
S30 C34 S26 112.5(3) .
C36 C35 S31 129.4(5) .
C36 C35 S27 117.1(5) .
S31 C35 S27 113.4(3) .
C35 C36 S28 117.1(5) .
C35 C36 S32 126.4(5) .
S28 C36 S32 116.3(3) .
C38 C37 S29 112.4(4) .
C37 C38 S30 113.9(4) .
C40 C39 S31 114.3(5) .
C39 C40 S32 115.7(5) .
C42 C41 S34 124.1(4) .
C42 C41 S33 121.4(5) .
S34 C41 S33 114.5(4) .
C41 C42 S36 121.9(4) .
C41 C42 S35 123.5(4) .
S36 C42 S35 114.6(4) .
C44 C43 S33 117.0(5) .
C44 C43 S37 128.5(5) .
S33 C43 S37 114.5(4) .
C43 C44 S38 129.1(5) .
C43 C44 S34 115.8(5) .
S38 C44 S34 115.2(4) .
C46 C45 S39 128.6(5) .
C46 C45 S35 115.6(5) .
S39 C45 S35 115.9(4) .
C45 C46 S36 116.9(5) .
C45 C46 S40 128.9(5) .
S36 C46 S40 114.1(4) .
C48 C47 S37 112.6(5) .
C47 C48 S38 113.5(4) .
C50 C49 S39 113.9(5) .
C49 C50 S40 112.4(5) .
C51 C51 S42 121.5(7) 2_837
C51 C51 S41 123.7(7) 2_837
S42 C51 S41 114.8(3) .
C53 C52 S43 128.9(5) .
C53 C52 S41 115.7(5) .
S43 C52 S41 115.5(4) .
C52 C53 S42 117.2(5) .
C52 C53 S44 128.7(5) .
S42 C53 S44 114.1(4) .
C55 C54 S43 114.1(5) .
C54 C55 S44 112.8(5) .
C56 C56 S45 121.8(7) 2_755
C56 C56 S46 123.6(7) 2_755
S45 C56 S46 114.6(3) .
C58 C57 S45 117.6(5) .
C58 C57 S47 128.5(5) .
S45 C57 S47 113.9(4) .
C57 C58 S48 129.5(5) .
C57 C58 S46 115.3(5) .
S48 C58 S46 115.3(4) .
C60 C59 S47 113.2(5) .
C59 C60 S48 113.6(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Cl3 2.1834(18) .
Fe1 Cl1 2.1891(18) .
Fe1 Cl2 2.1896(17) .
Fe1 Cl4 2.1925(17) .
Fe2 Cl8 2.1860(17) .
Fe2 Cl7 2.1878(18) .
Fe2 Cl5 2.1920(18) .
Fe2 Cl11 2.1930(16) .
Fe3 Cl6 2.1833(18) .
Fe3 Cl12 2.1882(16) .
Fe3 Cl10 2.1889(18) .
Fe3 Cl9 2.1964(17) .
Fe4 Cl13 2.1887(17) .
Fe4 Cl16 2.1896(17) .
Fe4 Cl14 2.1900(18) .
Fe4 Cl15 2.1915(18) .
S1 C1 1.723(6) .
S1 C3 1.738(6) .
S2 C4 1.738(6) .
S2 C1 1.741(6) .
S3 C2 1.727(6) .
S3 C5 1.740(6) .
S4 C2 1.744(6) .
S4 C6 1.749(6) .
S5 C3 1.744(6) .
S5 C7 1.799(6) .
S6 C4 1.751(6) .
S6 C8 1.828(6) .
S7 C5 1.753(6) .
S7 C9 1.810(6) .
S8 C6 1.749(6) .
S8 C10 1.805(6) .
S9 C11 1.733(6) .
S9 C13 1.739(6) .
S10 C14 1.729(6) .
S10 C11 1.733(6) .
S11 C12 1.739(6) .
S11 C15 1.743(6) .
S12 C12 1.727(6) .
S12 C16 1.744(6) .
S13 C13 1.756(6) .
S13 C17 1.810(6) .
S14 C14 1.756(6) .
S14 C18 1.805(6) .
S15 C15 1.743(6) .
S15 C19 1.824(6) .
S16 C16 1.739(6) .
S16 C20 1.785(6) .
S17 C21 1.749(6) .
S17 C23 1.752(6) .
S18 C21 1.738(6) .
S18 C24 1.748(6) .
S19 C22 1.745(6) .
S19 C25 1.766(6) .
S20 C22 1.733(6) .
S20 C26 1.746(6) .
S21 C23 1.752(6) .
S21 C27 1.848(7) .
S22 C24 1.729(6) .
S22 C28 1.809(6) .
S23 C25 1.746(6) .
S23 C29 1.812(6) .
S24 C26 1.743(6) .
S24 C30 1.796(6) .
S25 C31 1.747(6) .
S25 C33 1.748(6) .
S26 C31 1.739(6) .
S26 C34 1.767(6) .
S27 C32 1.743(6) .
S27 C35 1.751(6) .
S28 C36 1.750(6) .
S28 C32 1.762(6) .
S29 C33 1.742(6) .
S29 C37 1.804(6) .
S30 C34 1.746(6) .
S30 C38 1.814(6) .
S31 C35 1.735(6) .
S31 C39 1.808(7) .
S32 C36 1.754(6) .
S32 C40 1.836(7) .
S33 C43 1.724(6) .
S33 C41 1.733(6) .
S34 C41 1.717(7) .
S34 C44 1.746(6) .
S35 C42 1.733(6) .
S35 C45 1.748(6) .
S36 C42 1.716(6) .
S36 C46 1.737(7) .
S37 C43 1.746(6) .
S37 C47 1.800(7) .
S38 C44 1.743(6) .
S38 C48 1.807(6) .
S39 C45 1.730(6) .
S39 C49 1.811(6) .
S40 C46 1.739(6) .
S40 C50 1.801(7) .
S41 C51 1.722(7) .
S41 C52 1.744(6) .
S42 C51 1.719(6) .
S42 C53 1.731(7) .
S43 C52 1.737(6) .
S43 C54 1.803(6) .
S44 C53 1.751(6) .
S44 C55 1.796(7) .
S45 C56 1.726(6) .
S45 C57 1.731(7) .
S46 C56 1.726(6) .
S46 C58 1.754(6) .
S47 C57 1.746(6) .
S47 C59 1.799(7) .
S48 C58 1.736(6) .
S48 C60 1.809(6) .
C1 C2 1.368(8) .
C3 C4 1.353(7) .
C5 C6 1.347(8) .
C7 C8 1.453(8) .
C9 C10 1.506(8) .
C11 C12 1.366(8) .
C13 C14 1.356(8) .
C15 C16 1.352(8) .
C17 C18 1.493(7) .
C19 C20 1.455(8) .
C21 C22 1.352(8) .
C23 C24 1.353(7) .
C25 C26 1.335(8) .
C27 C28 1.421(8) .
C29 C30 1.513(8) .
C31 C32 1.338(8) .
C33 C34 1.333(8) .
C35 C36 1.345(7) .
C37 C38 1.523(8) .
C39 C40 1.435(8) .
C41 C42 1.376(7) .
C43 C44 1.358(8) .
C45 C46 1.361(8) .
C47 C48 1.525(8) .
C49 C50 1.510(8) .
C51 C51 1.395(12) 2_837
C52 C53 1.352(8) .
C54 C55 1.502(8) .
C56 C56 1.375(11) 2_755
C57 C58 1.352(8) .
C59 C60 1.524(8) .
