# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431984'
_audit_update_record             
;
2015-10-18 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H33.50 Co F12 Fe2 P2 S6'
_chemical_formula_weight         1022.98

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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   39.9194(12)
_cell_length_b                   11.8698(3)
_cell_length_c                   18.0617(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9193(12)
_cell_angle_gamma                90.00
_cell_volume                     8553.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4116
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_T_max  0.7854
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            147304
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15051
_reflns_number_gt                12794
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0560P)²+10.0434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15051
_refine_ls_number_parameters     965
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.413841(12) 0.56497(4) 0.29732(3) 0.01684(13) Uani 1 1 d . . .
Fe2 Fe 0.313472(13) 0.80877(4) 0.21756(3) 0.01645(12) Uani 1 1 d . . .
Co1 Co 0.360443(12) 0.66591(4) 0.24826(3) 0.01647(12) Uani 1 1 d . . .
S4 S 0.30729(2) 0.62305(7) 0.22702(5) 0.0195(2) Uani 1 1 d . . .
S1 S 0.39458(2) 0.56621(8) 0.18135(5) 0.0217(2) Uani 1 1 d . . .
S2 S 0.37084(2) 0.61454(8) 0.36550(5) 0.0192(2) Uani 1 1 d . . .
S5 S 0.36769(2) 0.83915(8) 0.20530(5) 0.0223(2) Uani 1 1 d . . .
S3 S 0.39730(2) 0.38584(8) 0.30508(6) 0.0258(2) Uani 1 1 d . . .
S6 S 0.30777(3) 0.79074(9) 0.09474(5) 0.0301(2) Uani 1 1 d . . .
P1 P 0.55952(3) 0.62397(10) 0.36132(8) 0.0451(3) Uani 1 1 d . . .
C15 C 0.28832(9) 0.8320(3) 0.3173(2) 0.0218(8) Uani 1 1 d . . .
C14 C 0.31321(9) 0.9161(3) 0.3113(2) 0.0217(8) Uani 1 1 d . . .
C11 C 0.26493(9) 0.8437(3) 0.2563(2) 0.0239(9) Uani 1 1 d . . .
C1 C 0.46444(9) 0.5394(3) 0.2757(2) 0.0235(9) Uani 1 1 d . . .
C28 C 0.37631(12) 0.8333(4) 0.1065(2) 0.0368(11) Uani 1 1 d . . .
H28A H 0.3940 0.8885 0.0951 0.044 Uiso 1 1 calc R . .
H28B H 0.3845 0.7572 0.0938 0.044 Uiso 1 1 calc R . .
C22 C 0.34733(10) 0.4853(3) 0.3844(2) 0.0279(9) Uani 1 1 d . . .
H22A H 0.3370 0.4914 0.4333 0.033 Uiso 1 1 calc R . .
H22B H 0.3292 0.4754 0.3462 0.033 Uiso 1 1 calc R . .
C24 C 0.37958(10) 0.4236(3) 0.1619(2) 0.0298(10) Uani 1 1 d . . .
H24A H 0.3615 0.4266 0.1231 0.036 Uiso 1 1 calc R . .
H24B H 0.3982 0.3781 0.1426 0.036 Uiso 1 1 calc R . .
C2 C 0.45633(9) 0.6554(3) 0.2613(2) 0.0252(9) Uani 1 1 d . . .
C12 C 0.27527(10) 0.9366(3) 0.2126(2) 0.0261(9) Uani 1 1 d . . .
C13 C 0.30500(10) 0.9811(3) 0.2459(2) 0.0251(9) Uani 1 1 d . . .
F6 F 0.53534(8) 0.6544(3) 0.2927(2) 0.0823(11) Uani 1 1 d . . .
C23 C 0.36660(10) 0.3677(3) 0.2293(2) 0.0284(9) Uani 1 1 d . . .
H23A H 0.3629 0.2865 0.2196 0.034 Uiso 1 1 calc R . .
H23B H 0.3450 0.4020 0.2424 0.034 Uiso 1 1 calc R . .
C27 C 0.34485(12) 0.8593(4) 0.0606(2) 0.0425(12) Uani 1 1 d . . .
H27A H 0.3481 0.8351 0.0089 0.051 Uiso 1 1 calc R . .
H27B H 0.3412 0.9418 0.0602 0.051 Uiso 1 1 calc R . .
F3 F 0.58328(8) 0.5944(3) 0.4317(2) 0.0782(11) Uani 1 1 d . . .
C7 C 0.46173(11) 0.7143(4) 0.1904(2) 0.0350(10) Uani 1 1 d . . .
H7A H 0.4841 0.7482 0.1917 0.053 Uiso 1 1 calc R . .
H7B H 0.4448 0.7735 0.1832 0.053 Uiso 1 1 calc R . .
H7C H 0.4598 0.6603 0.1495 0.053 Uiso 1 1 calc R . .
C19 C 0.34110(10) 0.9409(4) 0.3658(2) 0.0332(10) Uani 1 1 d . . .
H19A H 0.3333 0.9939 0.4031 0.050 Uiso 1 1 calc R . .
H19B H 0.3599 0.9742 0.3400 0.050 Uiso 1 1 calc R . .
H19C H 0.3484 0.8708 0.3900 0.050 Uiso 1 1 calc R . .
C21 C 0.37048(10) 0.3843(3) 0.3841(2) 0.0319(10) Uani 1 1 d . . .
H21A H 0.3569 0.3145 0.3830 0.038 Uiso 1 1 calc R . .
H21B H 0.3846 0.3840 0.4303 0.038 Uiso 1 1 calc R . .
C17 C 0.25730(12) 0.9833(4) 0.1452(3) 0.0433(12) Uani 1 1 d . . .
H17A H 0.2413 1.0408 0.1601 0.065 Uiso 1 1 calc R . .
H17B H 0.2453 0.9225 0.1189 0.065 Uiso 1 1 calc R . .
H17C H 0.2736 1.0171 0.1124 0.065 Uiso 1 1 calc R . .
C10 C 0.46902(11) 0.4124(4) 0.3928(3) 0.0371(11) Uani 1 1 d . . .
H10A H 0.4922 0.4167 0.4119 0.056 Uiso 1 1 calc R . .
H10B H 0.4666 0.3482 0.3589 0.056 Uiso 1 1 calc R . .
H10C H 0.4540 0.4025 0.4342 0.056 Uiso 1 1 calc R . .
F4 F 0.59113(8) 0.6380(4) 0.3130(2) 0.0964(13) Uani 1 1 d . . .
C4 C 0.44872(9) 0.6203(3) 0.3843(2) 0.0252(9) Uani 1 1 d . . .
C26 C 0.29865(11) 0.5736(3) 0.1324(2) 0.0304(10) Uani 1 1 d . . .
H26A H 0.3057 0.4940 0.1285 0.036 Uiso 1 1 calc R . .
H26B H 0.2742 0.5772 0.1213 0.036 Uiso 1 1 calc R . .
C3 C 0.44574(9) 0.7036(3) 0.3286(2) 0.0243(9) Uani 1 1 d . . .
C25 C 0.31663(11) 0.6429(3) 0.0764(2) 0.0312(10) Uani 1 1 d . . .
H25A H 0.3087 0.6226 0.0256 0.037 Uiso 1 1 calc R . .
H25B H 0.3411 0.6288 0.0807 0.037 Uiso 1 1 calc R . .
C20 C 0.28575(11) 0.7548(4) 0.3798(2) 0.0355(10) Uani 1 1 d . . .
H20A H 0.2726 0.7901 0.4184 0.053 Uiso 1 1 calc R . .
H20B H 0.3082 0.7372 0.4000 0.053 Uiso 1 1 calc R . .
H20C H 0.2747 0.6852 0.3631 0.053 Uiso 1 1 calc RD . .
F5 F 0.55649(9) 0.4950(3) 0.3412(2) 0.0783(11) Uani 1 1 d . . .
C8 C 0.43707(10) 0.8240(3) 0.3413(3) 0.0335(10) Uani 1 1 d . . .
H8A H 0.4575 0.8662 0.3551 0.050 Uiso 1 1 calc R . .
H8B H 0.4212 0.8292 0.3814 0.050 Uiso 1 1 calc R . .
H8C H 0.4269 0.8559 0.2959 0.050 Uiso 1 1 calc R . .
C18 C 0.32373(11) 1.0831(3) 0.2225(3) 0.0402(11) Uani 1 1 d . . .
H18A H 0.3138 1.1503 0.2444 0.060 Uiso 1 1 calc R . .
H18B H 0.3225 1.0892 0.1684 0.060 Uiso 1 1 calc R . .
H18C H 0.3472 1.0768 0.2394 0.060 Uiso 1 1 calc R . .
F2 F 0.56191(9) 0.7537(3) 0.3836(3) 0.0978(14) Uani 1 1 d . . .
C9 C 0.44316(11) 0.6400(4) 0.4650(2) 0.0394(11) Uani 1 1 d . . .
H9A H 0.4641 0.6650 0.4894 0.059 Uiso 1 1 calc R . .
H9B H 0.4357 0.5698 0.4878 0.059 Uiso 1 1 calc R . .
H9C H 0.4260 0.6981 0.4704 0.059 Uiso 1 1 calc R . .
C16 C 0.23356(10) 0.7758(4) 0.2434(3) 0.0374(11) Uani 1 1 d . . .
H16A H 0.2149 0.8124 0.2680 0.056 Uiso 1 1 calc R . .
H16B H 0.2369 0.6999 0.2638 0.056 Uiso 1 1 calc R . .
H16C H 0.2284 0.7707 0.1901 0.056 Uiso 1 1 calc R . .
C5 C 0.46020(9) 0.5186(3) 0.3523(2) 0.0259(9) Uani 1 1 d . . .
C6 C 0.47884(10) 0.4585(4) 0.2212(3) 0.0360(11) Uani 1 1 d . . .
H6A H 0.5033 0.4643 0.2232 0.054 Uiso 1 1 calc R . .
H6B H 0.4703 0.4769 0.1711 0.054 Uiso 1 1 calc R . .
H6C H 0.4722 0.3814 0.2337 0.054 Uiso 1 1 calc R . .
F1 F 0.52799(8) 0.6124(3) 0.4130(2) 0.0760(10) Uani 1 1 d . . .
Fe4 Fe 0.183009(12) 0.31160(4) 0.29945(3) 0.01493(12) Uani 1 1 d . . .
Co2 Co 0.141818(12) 0.15513(4) 0.25105(3) 0.01759(12) Uani 1 1 d . . .
Fe3 Fe 0.089326(12) 0.06726(4) 0.18539(3) 0.01672(12) Uani 1 1 d . . .
S7 S 0.12807(2) 0.16773(8) 0.12969(5) 0.0192(2) Uani 1 1 d . . .
S12 S 0.19007(2) 0.25836(8) 0.41755(5) 0.0219(2) Uani 1 1 d . . .
S11 S 0.12844(2) 0.30886(8) 0.31381(5) 0.0209(2) Uani 1 1 d . . .
S10 S 0.19673(2) 0.13585(7) 0.26586(5) 0.0186(2) Uani 1 1 d . . .
S8 S 0.11164(2) 0.01633(8) 0.29522(5) 0.0223(2) Uani 1 1 d . . .
S9 S 0.11130(2) -0.08895(8) 0.13750(6) 0.0265(2) Uani 1 1 d . . .
C44 C 0.20428(9) 0.3820(3) 0.2039(2) 0.0213(8) Uani 1 1 d . . .
C45 C 0.22964(9) 0.3781(3) 0.2623(2) 0.0219(8) Uani 1 1 d . . .
C54 C 0.13041(11) -0.1218(3) 0.2806(2) 0.0328(10) Uani 1 1 d . . .
H54A H 0.1488 -0.1339 0.3179 0.039 Uiso 1 1 calc R . .
H54B H 0.1133 -0.1809 0.2877 0.039 Uiso 1 1 calc R . .
C51 C 0.15515(9) 0.0666(3) 0.0835(2) 0.0260(9) Uani 1 1 d . . .
H51A H 0.1641 0.1015 0.0385 0.031 Uiso 1 1 calc R . .
H51B H 0.1743 0.0465 0.1171 0.031 Uiso 1 1 calc R . .
C50 C 0.26271(9) 0.3193(3) 0.2582(2) 0.0300(10) Uani 1 1 d . . .
H50A H 0.2794 0.3713 0.2389 0.045 Uiso 1 1 calc R . .
H50B H 0.2604 0.2539 0.2253 0.045 Uiso 1 1 calc R . .
H50C H 0.2700 0.2941 0.3079 0.045 Uiso 1 1 calc R . .
C33 C 0.04990(9) 0.1196(3) 0.1107(2) 0.0245(9) Uani 1 1 d . . .
C49 C 0.20770(10) 0.3317(3) 0.1285(2) 0.0284(9) Uani 1 1 d . . .
H49A H 0.2187 0.3858 0.0964 0.043 Uiso 1 1 calc R . .
H49B H 0.1854 0.3135 0.1074 0.043 Uiso 1 1 calc R . .
H49C H 0.2212 0.2628 0.1324 0.043 Uiso 1 1 calc R . .
C53 C 0.14392(11) -0.1326(4) 0.2049(3) 0.0404(11) Uani 1 1 d . . .
H53A H 0.1505 -0.2116 0.1956 0.049 Uiso 1 1 calc R . .
H53B H 0.1640 -0.0843 0.2004 0.049 Uiso 1 1 calc R . .
C48 C 0.14754(10) 0.4859(3) 0.1822(2) 0.0292(9) Uani 1 1 d . . .
H48A H 0.1527 0.5541 0.1542 0.044 Uiso 1 1 calc R . .
H48B H 0.1290 0.5014 0.2150 0.044 Uiso 1 1 calc R . .
H48C H 0.1411 0.4253 0.1478 0.044 Uiso 1 1 calc R . .
C41 C 0.21873(9) 0.4456(3) 0.3216(2) 0.0222(8) Uani 1 1 d . . .
C56 C 0.20762(10) 0.0587(3) 0.3520(2) 0.0266(9) Uani 1 1 d . . .
H56A H 0.1880 0.0143 0.3672 0.032 Uiso 1 1 calc R . .
H56B H 0.2262 0.0056 0.3429 0.032 Uiso 1 1 calc R . .
C58 C 0.15041(9) 0.1934(4) 0.4397(2) 0.0266(9) Uani 1 1 d . . .
H58A H 0.1485 0.1180 0.4166 0.032 Uiso 1 1 calc R . .
H58B H 0.1489 0.1847 0.4940 0.032 Uiso 1 1 calc R . .
C42 C 0.18636(9) 0.4895(3) 0.3012(2) 0.0217(8) Uani 1 1 d . . .
C52 C 0.13571(12) -0.0393(4) 0.0621(3) 0.0432(12) Uani 1 1 d . . .
H52A H 0.1516 -0.0989 0.0478 0.052 Uiso 1 1 calc R . .
H52B H 0.1206 -0.0231 0.0188 0.052 Uiso 1 1 calc R . .
C43 C 0.17771(9) 0.4508(3) 0.2275(2) 0.0215(8) Uani 1 1 d . . .
C57 C 0.12290(10) 0.2685(4) 0.4102(2) 0.0295(9) Uani 1 1 d . . .
H57A H 0.1221 0.3373 0.4411 0.035 Uiso 1 1 calc R . .
H57B H 0.1012 0.2291 0.4142 0.035 Uiso 1 1 calc R . .
C39 C 0.05965(10) 0.3221(3) 0.1615(2) 0.0289(9) Uani 1 1 d . . .
H39A H 0.0381 0.3612 0.1557 0.043 Uiso 1 1 calc R . .
H39B H 0.0729 0.3352 0.1175 0.043 Uiso 1 1 calc R . .
H39C H 0.0719 0.3510 0.2054 0.043 Uiso 1 1 calc R . .
C32 C 0.04103(9) 0.0137(3) 0.1412(2) 0.0279(9) Uani 1 1 d . . .
C47 C 0.16652(11) 0.5690(3) 0.3474(3) 0.0349(10) Uani 1 1 d . . .
H47A H 0.1731 0.6467 0.3368 0.052 Uiso 1 1 calc R . .
H47B H 0.1709 0.5527 0.4000 0.052 Uiso 1 1 calc R . .
H47C H 0.1426 0.5594 0.3354 0.052 Uiso 1 1 calc R . .
C55 C 0.21803(10) 0.1382(3) 0.4132(2) 0.0261(9) Uani 1 1 d . . .
H55A H 0.2411 0.1651 0.4051 0.031 Uiso 1 1 calc R . .
H55B H 0.2182 0.0976 0.4610 0.031 Uiso 1 1 calc R . .
C31 C 0.03990(9) 0.0258(3) 0.2188(2) 0.0259(9) Uani 1 1 d . . .
C46 C 0.23783(11) 0.4672(3) 0.3926(2) 0.0356(10) Uani 1 1 d . . .
H46A H 0.2522 0.5334 0.3869 0.053 Uiso 1 1 calc RD . .
H46B H 0.2517 0.4015 0.4053 0.053 Uiso 1 1 calc R . .
H46C H 0.2221 0.4810 0.4321 0.053 Uiso 1 1 calc R . .
C40 C 0.04388(10) 0.1911(4) 0.3115(2) 0.0303(10) Uani 1 1 d . . .
H40A H 0.0208 0.2171 0.3169 0.046 Uiso 1 1 calc R . .
H40B H 0.0593 0.2551 0.3175 0.046 Uiso 1 1 calc R . .
H40C H 0.0493 0.1344 0.3495 0.046 Uiso 1 1 calc R . .
C34 C 0.05368(8) 0.1985(3) 0.1703(2) 0.0208(8) Uani 1 1 d . . .
C35 C 0.04737(8) 0.1410(3) 0.2372(2) 0.0209(8) Uani 1 1 d . . .
C38 C 0.05128(10) 0.1483(4) 0.0302(2) 0.0359(11) Uani 1 1 d . . .
H38A H 0.0288 0.1690 0.0112 0.054 Uiso 1 1 calc R . .
H38B H 0.0593 0.0830 0.0028 0.054 Uiso 1 1 calc R . .
H38C H 0.0666 0.2119 0.0238 0.054 Uiso 1 1 calc R . .
C37 C 0.03195(11) -0.0901(4) 0.0973(3) 0.0430(12) Uani 1 1 d . . .
H37A H 0.0078 -0.0901 0.0854 0.065 Uiso 1 1 calc R . .
H37B H 0.0378 -0.1572 0.1266 0.065 Uiso 1 1 calc R . .
H37C H 0.0443 -0.0907 0.0514 0.065 Uiso 1 1 calc R . .
C36 C 0.02904(11) -0.0621(4) 0.2725(3) 0.0419(12) Uani 1 1 d . . .
H36A H 0.0046 -0.0599 0.2759 0.063 Uiso 1 1 calc R . .
H36B H 0.0395 -0.0471 0.3213 0.063 Uiso 1 1 calc R . .
H36C H 0.0359 -0.1366 0.2553 0.063 Uiso 1 1 calc R . .
P2 P 0.30509(3) 0.27148(9) 0.01445(6) 0.0232(2) Uani 1 1 d . . .
F10 F 0.28985(7) 0.3940(2) 0.00250(15) 0.0488(7) Uani 1 1 d . . .
F12 F 0.30922(6) 0.2939(2) 0.10178(12) 0.0355(6) Uani 1 1 d . . .
F11 F 0.30088(6) 0.2488(2) -0.07311(12) 0.0394(6) Uani 1 1 d . . .
F9 F 0.31981(7) 0.1478(2) 0.02596(15) 0.0505(7) Uani 1 1 d . . .
F8 F 0.26829(6) 0.2238(2) 0.02525(15) 0.0471(7) Uani 1 1 d . . .
F7 F 0.34170(7) 0.3191(3) 0.00270(16) 0.0577(8) Uani 1 1 d . . .
P4 P 0.05736(3) 0.60538(10) 0.34739(7) 0.0331(3) Uani 1 1 d . . .
F24 F 0.03046(7) 0.6470(3) 0.28678(18) 0.0628(9) Uani 1 1 d . . .
F22 F 0.03125(8) 0.6176(3) 0.40982(19) 0.0749(10) Uani 1 1 d . . .
F20 F 0.06960(9) 0.7308(3) 0.3606(2) 0.0860(12) Uani 1 1 d . . .
F21 F 0.08455(7) 0.5643(3) 0.40813(18) 0.0731(10) Uani 1 1 d . . .
F23 F 0.04537(10) 0.4806(3) 0.3345(2) 0.0845(11) Uani 1 1 d . . .
F19 F 0.08387(8) 0.5939(4) 0.2851(2) 0.0961(14) Uani 1 1 d . . .
P3 P 0.19927(3) -0.17377(11) 0.51318(7) 0.0426(3) Uani 1 1 d . . .
F16 F 0.18107(7) -0.0550(2) 0.50763(17) 0.0541(8) Uani 1 1 d . A .
F14 F 0.2135(2) -0.1248(7) 0.5979(4) 0.084(3) Uani 0.553(10) 1 d P A 1
F18 F 0.1695(3) -0.2169(9) 0.5556(8) 0.107(5) Uani 0.553(10) 1 d P A 1
F17 F 0.1900(4) -0.1955(8) 0.4369(5) 0.113(6) Uani 0.553(10) 1 d P A 1
F13 F 0.2218(4) -0.2765(11) 0.5295(9) 0.092(5) Uani 0.553(10) 1 d P A 1
F15 F 0.23320(18) -0.1043(6) 0.4868(6) 0.071(3) Uani 0.553(10) 1 d P A 1
F14' F 0.1834(3) -0.2031(11) 0.5869(6) 0.075(5) Uani 0.447(10) 1 d P A 2
F18' F 0.1636(2) -0.2353(8) 0.4743(6) 0.074(3) Uani 0.447(10) 1 d P A 2
F17' F 0.2108(3) -0.1680(10) 0.4278(7) 0.087(5) Uani 0.447(10) 1 d P A 2
F13' F 0.2118(5) -0.3085(13) 0.5075(9) 0.058(3) Uani 0.447(10) 1 d P A 2
F15' F 0.2311(2) -0.1411(11) 0.5393(9) 0.111(5) Uani 0.447(10) 1 d P A 2


_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 C1 2.092(4) . ?
Fe1 C2 2.128(4) . ?
Fe1 C5 2.143(4) . ?
Fe1 C3 2.145(4) . ?
Fe1 C4 2.167(4) . ?
Fe1 S1 2.2070(11) . ?
Fe1 S2 2.2249(10) . ?
Fe1 S3 2.2321(10) . ?
Fe1 Co1 2.5765(7) . ?
Fe2 C15 2.110(4) . ?
Fe2 C14 2.119(4) . ?
Fe2 C11 2.123(4) . ?
Fe2 C13 2.139(4) . ?
Fe2 C12 2.151(4) . ?
Fe2 S5 2.2128(11) . ?
Fe2 S4 2.2254(10) . ?
Fe2 S6 2.2326(11) . ?
Fe2 Co1 2.5747(7) . ?
Co1 S1 2.1974(10) . ?
Co1 S4 2.2031(10) . ?
Co1 S5 2.2203(10) . ?
Co1 S2 2.2292(10) . ?
S4 C26 1.828(4) . ?
S1 C24 1.826(4) . ?
S2 C22 1.837(4) . ?
S5 C28 1.831(4) . ?
S3 C21 1.812(4) . ?
S3 C23 1.819(4) . ?
S6 C27 1.815(5) . ?
S6 C25 1.823(4) . ?
P1 F4 1.567(4) . ?
P1 F5 1.577(3) . ?
P1 F6 1.587(3) . ?
P1 F2 1.594(3) . ?
P1 F1 1.597(4) . ?
P1 F3 1.599(3) . ?
C15 C14 1.415(5) . ?
C15 C11 1.427(5) . ?
C15 C20 1.460(5) . ?
C14 C13 1.440(5) . ?
C14 C19 1.490(5) . ?
C11 C12 1.425(6) . ?
C11 C16 1.501(5) . ?
C1 C5 1.421(6) . ?
C1 C2 1.436(5) . ?
C1 C6 1.504(5) . ?
C28 C27 1.514(6) . ?
C22 C21 1.513(6) . ?
C24 C23 1.494(6) . ?
C2 C3 1.420(6) . ?
C2 C7 1.481(6) . ?
C12 C13 1.415(6) . ?
C12 C17 1.498(6) . ?
C13 C18 1.491(5) . ?
C10 C5 1.494(6) . ?
C4 C3 1.413(6) . ?
C4 C5 1.421(6) . ?
C4 C9 1.499(6) . ?
C26 C25 1.505(6) . ?
C3 C8 1.490(5) . ?
Fe4 C43 2.108(4) . ?
Fe4 C42 2.116(4) . ?
Fe4 C44 2.120(4) . ?
Fe4 C45 2.150(4) . ?
Fe4 C41 2.164(4) . ?
Fe4 S11 2.2024(10) . ?
Fe4 S12 2.2335(10) . ?
Fe4 S10 2.2455(10) . ?
Fe4 Co2 2.6117(7) . ?
Co2 S8 2.2061(10) . ?
Co2 S10 2.2111(10) . ?
Co2 S11 2.2226(10) . ?
Co2 S7 2.2467(10) . ?
Co2 Fe3 2.5921(7) . ?
Fe3 C34 2.121(4) . ?
Fe3 C33 2.131(4) . ?
Fe3 C35 2.133(4) . ?
Fe3 C31 2.140(4) . ?
Fe3 C32 2.157(4) . ?
Fe3 S7 2.2205(10) . ?
Fe3 S8 2.2306(10) . ?
Fe3 S9 2.2375(11) . ?
S7 C51 1.835(4) . ?
S12 C55 1.814(4) . ?
S12 C58 1.817(4) . ?
S11 C57 1.827(4) . ?
S10 C56 1.845(4) . ?
S8 C54 1.826(4) . ?
S9 C52 1.800(5) . ?
S9 C53 1.827(4) . ?
C44 C43 1.416(5) . ?
C44 C45 1.438(5) . ?
C44 C49 1.498(5) . ?
C45 C41 1.419(5) . ?
C45 C50 1.497(5) . ?
C54 C53 1.493(6) . ?
C51 C52 1.520(6) . ?
C33 C32 1.422(6) . ?
C33 C34 1.431(5) . ?
C33 C38 1.496(6) . ?
C48 C43 1.492(5) . ?
C41 C42 1.430(5) . ?
C41 C46 1.491(5) . ?
C56 C55 1.501(5) . ?
C58 C57 1.498(6) . ?
C42 C43 1.438(5) . ?
C42 C47 1.503(5) . ?
C39 C34 1.496(5) . ?
C32 C31 1.411(6) . ?
C32 C37 1.502(6) . ?
C31 C35 1.436(5) . ?
C31 C36 1.498(6) . ?
C40 C35 1.479(5) . ?
C34 C35 1.417(5) . ?
P2 F10 1.588(3) . ?
P2 F7 1.588(3) . ?
P2 F8 1.592(3) . ?
P2 F9 1.592(3) . ?
P2 F12 1.603(2) . ?
P2 F11 1.608(2) . ?
P4 F22 1.568(3) . ?
P4 F23 1.571(3) . ?
P4 F19 1.575(3) . ?
P4 F20 1.582(3) . ?
P4 F24 1.586(3) . ?
P4 F21 1.593(3) . ?
P3 F15' 1.394(8) . ?
P3 F17 1.438(7) . ?
P3 F18 1.524(10) . ?
P3 F14' 1.535(11) . ?
P3 F13 1.537(15) . ?
P3 F16 1.587(3) . ?
P3 F17' 1.625(10) . ?
P3 F15 1.668(7) . ?
P3 F13' 1.680(17) . ?
P3 F14 1.716(7) . ?
P3 F18' 1.727(8) . ?

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
C1 Fe1 C2 39.79(15) . . ?
C1 Fe1 C5 39.19(15) . . ?
C2 Fe1 C5 65.56(15) . . ?
C1 Fe1 C3 65.92(14) . . ?
C2 Fe1 C3 38.82(15) . . ?
C5 Fe1 C3 65.11(15) . . ?
C1 Fe1 C4 65.05(15) . . ?
C2 Fe1 C4 64.47(15) . . ?
C5 Fe1 C4 38.51(15) . . ?
C3 Fe1 C4 38.27(15) . . ?
C1 Fe1 S1 97.57(11) . . ?
C2 Fe1 S1 87.85(11) . . ?
C5 Fe1 S1 135.21(11) . . ?
C3 Fe1 S1 115.44(11) . . ?
C4 Fe1 S1 151.81(11) . . ?
C1 Fe1 S2 155.38(11) . . ?
C2 Fe1 S2 132.32(11) . . ?
C5 Fe1 S2 118.79(11) . . ?
C3 Fe1 S2 96.52(11) . . ?
C4 Fe1 S2 90.42(11) . . ?
S1 Fe1 S2 105.83(4) . . ?
C1 Fe1 S3 99.39(11) . . ?
C2 Fe1 S3 137.77(11) . . ?
C5 Fe1 S3 88.80(11) . . ?
C3 Fe1 S3 152.70(11) . . ?
C4 Fe1 S3 115.32(11) . . ?
S1 Fe1 S3 88.37(4) . . ?
S2 Fe1 S3 88.96(4) . . ?
C1 Fe1 Co1 142.76(11) . . ?
C2 Fe1 Co1 108.60(11) . . ?
C5 Fe1 Co1 166.08(11) . . ?
C3 Fe1 Co1 102.16(11) . . ?
C4 Fe1 Co1 127.78(11) . . ?
S1 Fe1 Co1 54.03(3) . . ?
S2 Fe1 Co1 54.74(3) . . ?
S3 Fe1 Co1 102.79(3) . . ?
C15 Fe2 C14 39.10(14) . . ?
C15 Fe2 C11 39.41(15) . . ?
C14 Fe2 C11 65.81(14) . . ?
C15 Fe2 C13 65.62(15) . . ?
C14 Fe2 C13 39.54(15) . . ?
C11 Fe2 C13 65.22(15) . . ?
C15 Fe2 C12 65.58(15) . . ?
C14 Fe2 C12 65.60(15) . . ?
C11 Fe2 C12 38.94(15) . . ?
C13 Fe2 C12 38.52(15) . . ?
C15 Fe2 S5 124.00(11) . . ?
C14 Fe2 S5 90.75(11) . . ?
C11 Fe2 S5 155.20(11) . . ?
C13 Fe2 S5 91.78(11) . . ?
C12 Fe2 S5 125.13(12) . . ?
C15 Fe2 S4 90.38(11) . . ?
C14 Fe2 S4 122.04(11) . . ?
C11 Fe2 S4 93.64(11) . . ?
C13 Fe2 S4 155.57(11) . . ?
C12 Fe2 S4 128.43(12) . . ?
S5 Fe2 S4 106.29(4) . . ?
C15 Fe2 S6 145.64(11) . . ?
C14 Fe2 S6 148.04(11) . . ?
C11 Fe2 S6 106.40(11) . . ?
C13 Fe2 S6 108.52(11) . . ?
C12 Fe2 S6 88.72(11) . . ?
S5 Fe2 S6 89.06(4) . . ?
S4 Fe2 S6 88.48(4) . . ?
C15 Fe2 Co1 105.43(10) . . ?
C14 Fe2 Co1 104.29(10) . . ?
C11 Fe2 Co1 136.38(11) . . ?
C13 Fe2 Co1 134.30(11) . . ?
C12 Fe2 Co1 169.66(11) . . ?
S5 Fe2 Co1 54.63(3) . . ?
S4 Fe2 Co1 54.05(3) . . ?
S6 Fe2 Co1 101.54(3) . . ?
S1 Co1 S4 113.04(4) . . ?
S1 Co1 S5 102.48(4) . . ?
S4 Co1 S5 106.80(4) . . ?
S1 Co1 S2 106.02(4) . . ?
S4 Co1 S2 104.47(4) . . ?
S5 Co1 S2 124.26(4) . . ?
S1 Co1 Fe2 134.18(3) . . ?
S4 Co1 Fe2 54.86(3) . . ?
S5 Co1 Fe2 54.36(3) . . ?
S2 Co1 Fe2 119.73(3) . . ?
S1 Co1 Fe1 54.37(3) . . ?
S4 Co1 Fe1 137.17(3) . . ?
S5 Co1 Fe1 115.78(3) . . ?
S2 Co1 Fe1 54.58(3) . . ?
Fe2 Co1 Fe1 165.58(3) . . ?
C26 S4 Co1 112.79(14) . . ?
C26 S4 Fe2 105.32(14) . . ?
Co1 S4 Fe2 71.10(3) . . ?
C24 S1 Co1 113.56(14) . . ?
C24 S1 Fe1 106.14(14) . . ?
Co1 S1 Fe1 71.60(3) . . ?
C22 S2 Fe1 106.89(13) . . ?
C22 S2 Co1 108.97(13) . . ?
Fe1 S2 Co1 70.68(3) . . ?
C28 S5 Fe2 107.93(16) . . ?
C28 S5 Co1 109.66(14) . . ?
Fe2 S5 Co1 71.01(3) . . ?
C21 S3 C23 101.0(2) . . ?
C21 S3 Fe1 104.04(14) . . ?
C23 S3 Fe1 105.00(13) . . ?
C27 S6 C25 101.8(2) . . ?
C27 S6 Fe2 103.75(15) . . ?
C25 S6 Fe2 105.02(13) . . ?
F4 P1 F5 91.9(2) . . ?
F4 P1 F6 91.2(2) . . ?
F5 P1 F6 90.1(2) . . ?
F4 P1 F2 89.7(2) . . ?
F5 P1 F2 178.3(3) . . ?
F6 P1 F2 90.4(2) . . ?
F4 P1 F1 177.9(2) . . ?
F5 P1 F1 89.7(2) . . ?
F6 P1 F1 90.3(2) . . ?
F2 P1 F1 88.7(2) . . ?
F4 P1 F3 89.9(2) . . ?
F5 P1 F3 90.50(19) . . ?
F6 P1 F3 178.7(2) . . ?
F2 P1 F3 89.0(2) . . ?
F1 P1 F3 88.6(2) . . ?
C14 C15 C11 108.3(3) . . ?
C14 C15 C20 124.7(4) . . ?
C11 C15 C20 126.7(4) . . ?
C14 C15 Fe2 70.8(2) . . ?
C11 C15 Fe2 70.8(2) . . ?
C20 C15 Fe2 128.7(3) . . ?
C15 C14 C13 107.5(3) . . ?
C15 C14 C19 126.8(4) . . ?
C13 C14 C19 125.5(4) . . ?
C15 C14 Fe2 70.1(2) . . ?
C13 C14 Fe2 70.9(2) . . ?
C19 C14 Fe2 128.5(3) . . ?
C12 C11 C15 108.0(3) . . ?
C12 C11 C16 125.8(4) . . ?
C15 C11 C16 126.0(4) . . ?
C12 C11 Fe2 71.6(2) . . ?
C15 C11 Fe2 69.8(2) . . ?
C16 C11 Fe2 127.6(3) . . ?
C5 C1 C2 108.0(3) . . ?
C5 C1 C6 126.0(4) . . ?
C2 C1 C6 125.6(4) . . ?
C5 C1 Fe1 72.3(2) . . ?
C2 C1 Fe1 71.4(2) . . ?
C6 C1 Fe1 127.4(3) . . ?
C27 C28 S5 110.3(3) . . ?
C21 C22 S2 110.2(3) . . ?
C23 C24 S1 112.0(3) . . ?
C3 C2 C1 107.7(4) . . ?
C3 C2 C7 127.3(4) . . ?
C1 C2 C7 124.8(4) . . ?
C3 C2 Fe1 71.3(2) . . ?
C1 C2 Fe1 68.8(2) . . ?
C7 C2 Fe1 130.0(3) . . ?
C13 C12 C11 107.9(3) . . ?
C13 C12 C17 125.4(4) . . ?
C11 C12 C17 126.6(4) . . ?
C13 C12 Fe2 70.3(2) . . ?
C11 C12 Fe2 69.5(2) . . ?
C17 C12 Fe2 127.9(3) . . ?
C12 C13 C14 108.2(3) . . ?
C12 C13 C18 127.2(4) . . ?
C14 C13 C18 124.4(4) . . ?
C12 C13 Fe2 71.2(2) . . ?
C14 C13 Fe2 69.5(2) . . ?
C18 C13 Fe2 128.6(3) . . ?
C24 C23 S3 108.5(3) . . ?
C28 C27 S6 113.2(3) . . ?
C22 C21 S3 111.8(3) . . ?
C3 C4 C5 109.0(4) . . ?
C3 C4 C9 124.8(4) . . ?
C5 C4 C9 126.0(4) . . ?
C3 C4 Fe1 70.1(2) . . ?
C5 C4 Fe1 69.8(2) . . ?
C9 C4 Fe1 129.8(3) . . ?
C25 C26 S4 112.0(3) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 C8 125.1(4) . . ?
C2 C3 C8 126.6(4) . . ?
C4 C3 Fe1 71.7(2) . . ?
C2 C3 Fe1 69.9(2) . . ?
C8 C3 Fe1 129.6(3) . . ?
C26 C25 S6 107.7(3) . . ?
C4 C5 C1 107.4(3) . . ?
C4 C5 C10 126.3(4) . . ?
C1 C5 C10 126.1(4) . . ?
C4 C5 Fe1 71.6(2) . . ?
C1 C5 Fe1 68.5(2) . . ?
C10 C5 Fe1 129.0(3) . . ?
C43 Fe4 C42 39.81(14) . . ?
C43 Fe4 C44 39.13(14) . . ?
C42 Fe4 C44 65.91(15) . . ?
C43 Fe4 C45 65.80(14) . . ?
C42 Fe4 C45 65.38(14) . . ?
C44 Fe4 C45 39.35(14) . . ?
C43 Fe4 C41 65.80(14) . . ?
C42 Fe4 C41 39.02(14) . . ?
C44 Fe4 C41 65.28(14) . . ?
C45 Fe4 C41 38.40(14) . . ?
C43 Fe4 S11 90.28(10) . . ?
C42 Fe4 S11 94.32(10) . . ?
C44 Fe4 S11 121.75(10) . . ?
C45 Fe4 S11 155.83(10) . . ?
C41 Fe4 S11 129.57(11) . . ?
C43 Fe4 S12 144.79(11) . . ?
C42 Fe4 S12 105.21(11) . . ?
C44 Fe4 S12 147.96(10) . . ?
C45 Fe4 S12 108.61(11) . . ?
C41 Fe4 S12 88.27(10) . . ?
S11 Fe4 S12 88.68(4) . . ?
C43 Fe4 S10 125.61(11) . . ?
C42 Fe4 S10 156.24(11) . . ?
C44 Fe4 S10 92.20(11) . . ?
C45 Fe4 S10 92.00(10) . . ?
C41 Fe4 S10 124.58(11) . . ?
S11 Fe4 S10 105.62(4) . . ?
S12 Fe4 S10 88.34(4) . . ?
C43 Fe4 Co2 107.59(10) . . ?
C42 Fe4 Co2 138.88(10) . . ?
C44 Fe4 Co2 105.82(10) . . ?
C45 Fe4 Co2 134.30(11) . . ?
C41 Fe4 Co2 171.10(10) . . ?
S11 Fe4 Co2 54.19(3) . . ?
S12 Fe4 Co2 100.15(3) . . ?
S10 Fe4 Co2 53.52(3) . . ?
S8 Co2 S10 115.47(4) . . ?
S8 Co2 S11 106.57(4) . . ?
S10 Co2 S11 106.10(4) . . ?
S8 Co2 S7 106.50(4) . . ?
S10 Co2 S7 109.50(4) . . ?
S11 Co2 S7 112.83(4) . . ?
S8 Co2 Fe3 54.69(3) . . ?
S10 Co2 Fe3 142.81(3) . . ?
S11 Co2 Fe3 111.06(3) . . ?
S7 Co2 Fe3 54.06(3) . . ?
S8 Co2 Fe4 139.06(3) . . ?
S10 Co2 Fe4 54.74(3) . . ?
S11 Co2 Fe4 53.47(3) . . ?
S7 Co2 Fe4 114.19(3) . . ?
Fe3 Co2 Fe4 158.37(3) . . ?
C34 Fe3 C33 39.33(15) . . ?
C34 Fe3 C35 38.92(14) . . ?
C33 Fe3 C35 65.43(14) . . ?
C34 Fe3 C31 65.44(15) . . ?
C33 Fe3 C31 64.99(15) . . ?
C35 Fe3 C31 39.28(15) . . ?
C34 Fe3 C32 65.26(14) . . ?
C33 Fe3 C32 38.72(15) . . ?
C35 Fe3 C32 65.06(15) . . ?
C31 Fe3 C32 38.34(15) . . ?
C34 Fe3 S7 91.25(11) . . ?
C33 Fe3 S7 93.86(11) . . ?
C35 Fe3 S7 123.18(11) . . ?
C31 Fe3 S7 156.08(11) . . ?
C32 Fe3 S7 128.16(12) . . ?
C34 Fe3 S8 124.02(11) . . ?
C33 Fe3 S8 155.03(11) . . ?
C35 Fe3 S8 90.98(10) . . ?
C31 Fe3 S8 91.80(11) . . ?
C32 Fe3 S8 125.06(12) . . ?
S7 Fe3 S8 106.56(4) . . ?
C34 Fe3 S9 145.98(11) . . ?
C33 Fe3 S9 106.71(11) . . ?
C35 Fe3 S9 146.43(11) . . ?
C31 Fe3 S9 107.19(11) . . ?
C32 Fe3 S9 88.27(11) . . ?
S7 Fe3 S9 88.96(4) . . ?
S8 Fe3 S9 88.24(4) . . ?
C34 Fe3 Co2 106.97(10) . . ?
C33 Fe3 Co2 137.81(11) . . ?
C35 Fe3 Co2 105.59(10) . . ?
C31 Fe3 Co2 134.63(11) . . ?
C32 Fe3 Co2 170.57(11) . . ?
S7 Fe3 Co2 55.01(3) . . ?
S8 Fe3 Co2 53.81(3) . . ?
S9 Fe3 Co2 100.89(3) . . ?
C51 S7 Fe3 106.53(13) . . ?
C51 S7 Co2 105.76(13) . . ?
Fe3 S7 Co2 70.93(3) . . ?
C55 S12 C58 102.60(19) . . ?
C55 S12 Fe4 103.81(13) . . ?
C58 S12 Fe4 104.30(12) . . ?
C57 S11 Fe4 105.55(13) . . ?
C57 S11 Co2 108.04(14) . . ?
Fe4 S11 Co2 72.34(3) . . ?
C56 S10 Co2 110.98(13) . . ?
C56 S10 Fe4 106.62(13) . . ?
Co2 S10 Fe4 71.75(3) . . ?
C54 S8 Co2 112.75(14) . . ?
C54 S8 Fe3 105.57(14) . . ?
Co2 S8 Fe3 71.50(3) . . ?
C52 S9 C53 101.8(2) . . ?
C52 S9 Fe3 104.48(16) . . ?
C53 S9 Fe3 104.92(15) . . ?
C43 C44 C45 108.3(3) . . ?
C43 C44 C49 126.6(3) . . ?
C45 C44 C49 124.8(3) . . ?
C43 C44 Fe4 70.0(2) . . ?
C45 C44 Fe4 71.4(2) . . ?
C49 C44 Fe4 129.4(3) . . ?
C41 C45 C44 108.0(3) . . ?
C41 C45 C50 126.4(4) . . ?
C44 C45 C50 125.4(4) . . ?
C41 C45 Fe4 71.4(2) . . ?
C44 C45 Fe4 69.2(2) . . ?
C50 C45 Fe4 128.2(3) . . ?
C53 C54 S8 111.8(3) . . ?
C52 C51 S7 110.7(3) . . ?
C32 C33 C34 107.9(3) . . ?
C32 C33 C38 126.6(4) . . ?
C34 C33 C38 125.1(4) . . ?
C32 C33 Fe3 71.6(2) . . ?
C34 C33 Fe3 70.0(2) . . ?
C38 C33 Fe3 129.1(3) . . ?
C54 C53 S9 108.3(3) . . ?
C45 C41 C42 108.0(3) . . ?
C45 C41 C46 125.8(4) . . ?
C42 C41 C46 126.2(4) . . ?
C45 C41 Fe4 70.2(2) . . ?
C42 C41 Fe4 68.7(2) . . ?
C46 C41 Fe4 126.9(3) . . ?
C55 C56 S10 111.1(3) . . ?
C57 C58 S12 107.7(3) . . ?
C41 C42 C43 108.0(3) . . ?
C41 C42 C47 125.0(4) . . ?
C43 C42 C47 126.8(3) . . ?
C41 C42 Fe4 72.3(2) . . ?
C43 C42 Fe4 69.8(2) . . ?
C47 C42 Fe4 126.9(3) . . ?
C51 C52 S9 111.3(3) . . ?
C44 C43 C42 107.7(3) . . ?
C44 C43 C48 126.5(4) . . ?
C42 C43 C48 125.6(3) . . ?
C44 C43 Fe4 70.9(2) . . ?
C42 C43 Fe4 70.4(2) . . ?
C48 C43 Fe4 128.2(3) . . ?
C58 C57 S11 112.6(3) . . ?
C31 C32 C33 108.2(3) . . ?
C31 C32 C37 126.3(4) . . ?
C33 C32 C37 125.4(4) . . ?
C31 C32 Fe3 70.2(2) . . ?
C33 C32 Fe3 69.6(2) . . ?
C37 C32 Fe3 129.3(3) . . ?
C56 C55 S12 111.8(3) . . ?
C32 C31 C35 108.3(3) . . ?
C32 C31 C36 126.3(4) . . ?
C35 C31 C36 125.1(4) . . ?
C32 C31 Fe3 71.5(2) . . ?
C35 C31 Fe3 70.1(2) . . ?
C36 C31 Fe3 129.2(3) . . ?
C35 C34 C33 108.0(3) . . ?
C35 C34 C39 126.6(4) . . ?
C33 C34 C39 125.1(4) . . ?
C35 C34 Fe3 71.0(2) . . ?
C33 C34 Fe3 70.7(2) . . ?
C39 C34 Fe3 128.7(3) . . ?
C34 C35 C31 107.6(3) . . ?
C34 C35 C40 127.2(4) . . ?
C31 C35 C40 124.6(4) . . ?
C34 C35 Fe3 70.1(2) . . ?
C31 C35 Fe3 70.6(2) . . ?
C40 C35 Fe3 131.5(3) . . ?
F10 P2 F7 90.32(17) . . ?
F10 P2 F8 89.52(16) . . ?
F7 P2 F8 179.36(16) . . ?
F10 P2 F9 179.09(17) . . ?
F7 P2 F9 90.49(17) . . ?
F8 P2 F9 89.66(16) . . ?
F10 P2 F12 90.44(13) . . ?
F7 P2 F12 90.42(14) . . ?
F8 P2 F12 90.20(14) . . ?
F9 P2 F12 89.97(14) . . ?
F10 P2 F11 89.58(14) . . ?
F7 P2 F11 89.69(14) . . ?
F8 P2 F11 89.69(14) . . ?
F9 P2 F11 90.00(14) . . ?
F12 P2 F11 179.88(18) . . ?
F22 P4 F23 89.3(2) . . ?
F22 P4 F19 179.4(2) . . ?
F23 P4 F19 91.2(2) . . ?
F22 P4 F20 90.8(2) . . ?
F23 P4 F20 179.7(2) . . ?
F19 P4 F20 88.7(2) . . ?
F22 P4 F24 90.94(19) . . ?
F23 P4 F24 89.72(19) . . ?
F19 P4 F24 89.41(18) . . ?
F20 P4 F24 90.55(18) . . ?
F22 P4 F21 89.26(19) . . ?
F23 P4 F21 90.6(2) . . ?
F19 P4 F21 90.38(19) . . ?
F20 P4 F21 89.1(2) . . ?
F24 P4 F21 179.59(19) . . ?
F15' P3 F17 125.2(8) . . ?
F15' P3 F18 129.8(9) . . ?
F17 P3 F18 103.9(8) . . ?
F15' P3 F14' 99.7(8) . . ?
F17 P3 F14' 133.6(8) . . ?
F18 P3 F14' 30.2(6) . . ?
F15' P3 F13 68.7(7) . . ?
F17 P3 F13 99.8(7) . . ?
F18 P3 F13 95.6(8) . . ?
F14' P3 F13 84.8(8) . . ?
F15' P3 F16 100.6(6) . . ?
F17 P3 F16 89.8(4) . . ?
F18 P3 F16 88.1(4) . . ?
F14' P3 F16 93.1(4) . . ?
F13 P3 F16 168.5(6) . . ?
F15' P3 F17' 91.5(7) . . ?
F17 P3 F17' 33.9(6) . . ?
F18 P3 F17' 137.8(8) . . ?
F14' P3 F17' 166.2(8) . . ?
F13 P3 F17' 91.9(7) . . ?
F16 P3 F17' 92.6(4) . . ?
F15' P3 F15 38.8(6) . . ?
F17 P3 F15 90.0(6) . . ?
F18 P3 F15 164.5(6) . . ?
F14' P3 F15 136.3(7) . . ?
F13 P3 F15 88.4(7) . . ?
F16 P3 F15 85.3(3) . . ?
F17' P3 F15 56.7(5) . . ?
F15' P3 F13' 90.9(7) . . ?
F17 P3 F13' 80.7(6) . . ?
F18 P3 F13' 87.1(8) . . ?
F14' P3 F13' 88.2(8) . . ?
F13 P3 F13' 23.6(8) . . ?
F16 P3 F13' 167.9(5) . . ?
F17' P3 F13' 83.6(7) . . ?
F15 P3 F13' 102.0(7) . . ?
F15' P3 F14 48.2(6) . . ?
F17 P3 F14 169.2(6) . . ?
F18 P3 F14 84.6(6) . . ?
F14' P3 F14 55.7(6) . . ?
F13 P3 F14 85.7(6) . . ?
F16 P3 F14 83.8(3) . . ?
F17' P3 F14 137.5(6) . . ?
F15 P3 F14 80.8(4) . . ?
F13' P3 F14 106.7(5) . . ?
F15' P3 F18' 169.5(6) . . ?
F17 P3 F18' 49.7(6) . . ?
F18 P3 F18' 54.3(6) . . ?
F14' P3 F18' 84.1(6) . . ?
F13 P3 F18' 102.2(7) . . ?
F16 P3 F18' 88.9(3) . . ?
F17' P3 F18' 83.5(6) . . ?
F15 P3 F18' 139.4(5) . . ?
F13' P3 F18' 79.3(6) . . ?
F14 P3 F18' 138.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.235

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 315 119 ' '
2 0.500 0.000 0.500 316 115 ' '
3 1.000 0.500 1.000 315 119 ' '
4 0.500 0.500 1.000 316 115 ' '
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1414701'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H33 Cl2 Cu F6 Fe2 P S6'
_chemical_formula_weight         965.02

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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8586(6)
_cell_length_b                   14.7856(7)
_cell_length_c                   17.1123(10)
_cell_angle_alpha                66.542(3)
_cell_angle_beta                 78.470(4)
_cell_angle_gamma                80.944(4)
_cell_volume                     2007.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             974
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_T_max  0.7183
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12759
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6988
_reflns_number_gt                5716
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1117P)²+4.5634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6988
_refine_ls_number_parameters     569
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1975
_refine_ls_wR_factor_gt          0.1880
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61448(12) 0.39329(5) 0.27655(5) 0.0713(3) Uani 1 1 d . . .
Fe1 Fe 0.55461(8) 0.22402(5) 0.26040(5) 0.0413(2) Uani 1 1 d . A .
Fe2 Fe 0.67157(10) 0.58204(6) 0.24806(5) 0.0525(3) Uani 1 1 d . A .
S1 S 0.3800(2) 0.33004(12) 0.30281(10) 0.0666(5) Uani 1 1 d U A .
S2 S 0.78499(18) 0.26006(11) 0.27255(9) 0.0551(4) Uani 1 1 d U A .
S3 S 0.5375(2) 0.11980(11) 0.39754(10) 0.0638(4) Uani 1 1 d U . .
P1 P 0.9539(2) 0.15201(16) 0.61841(14) 0.0801(6) Uani 1 1 d . . .
C1 C 0.3969(7) 0.1873(5) 0.2006(5) 0.0615(16) Uani 1 1 d . . .
C2 C 0.4709(7) 0.2747(4) 0.1422(4) 0.0529(13) Uani 1 1 d . A .
C3 C 0.6316(7) 0.2479(4) 0.1297(3) 0.0499(13) Uani 1 1 d . . .
C4 C 0.6575(7) 0.1443(4) 0.1808(4) 0.0515(13) Uani 1 1 d . A .
C5 C 0.5124(8) 0.1076(4) 0.2228(4) 0.0600(15) Uani 1 1 d . A .
C6 C 0.2253(8) 0.1805(8) 0.2288(8) 0.108(3) Uani 1 1 d . A .
H6A H 0.1835 0.1622 0.1901 0.162 Uiso 1 1 calc R . .
H6B H 0.1766 0.2434 0.2282 0.162 Uiso 1 1 calc R . .
H6C H 0.2066 0.1314 0.2861 0.162 Uiso 1 1 calc R . .
C7 C 0.3898(9) 0.3728(5) 0.0978(5) 0.075(2) Uani 1 1 d . . .
H7A H 0.3649 0.3753 0.0448 0.113 Uiso 1 1 calc R A .
H7B H 0.4556 0.4240 0.0856 0.113 Uiso 1 1 calc R . .
H7C H 0.2963 0.3825 0.1342 0.113 Uiso 1 1 calc R . .
C8 C 0.7509(9) 0.3128(6) 0.0699(4) 0.0722(19) Uani 1 1 d . A .
H8A H 0.7622 0.3093 0.0142 0.108 Uiso 1 1 calc R . .
H8B H 0.8477 0.2915 0.0915 0.108 Uiso 1 1 calc R . .
H8C H 0.7200 0.3798 0.0650 0.108 Uiso 1 1 calc R . .
C9 C 0.8105(8) 0.0839(6) 0.1838(5) 0.076(2) Uani 1 1 d . . .
H9A H 0.8275 0.0562 0.1403 0.114 Uiso 1 1 calc R A .
H9B H 0.8106 0.0315 0.2395 0.114 Uiso 1 1 calc R . .
H9C H 0.8914 0.1253 0.1734 0.114 Uiso 1 1 calc R . .
C10 C 0.4876(11) 0.0004(5) 0.2800(7) 0.098(3) Uani 1 1 d . . .
H10A H 0.4714 -0.0340 0.2457 0.148 Uiso 1 1 calc R A .
H10B H 0.3986 -0.0020 0.3231 0.148 Uiso 1 1 calc R . .
H10C H 0.5770 -0.0303 0.3075 0.148 Uiso 1 1 calc R . .
S5 S 0.6334(3) 0.45910(12) 0.37537(11) 0.0872(7) Uani 1 1 d . A .
S4 S 0.6124(6) 0.5366(3) 0.1527(2) 0.0510(9) Uani 0.492(4) 1 d PU A 1
S6 S 0.4658(5) 0.6644(3) 0.2637(3) 0.0589(12) Uani 0.492(4) 1 d PU A 1
C25 C 0.4190(19) 0.6103(12) 0.1337(11) 0.069(3) Uani 0.492(4) 1 d PU A 1
C26 C 0.335(2) 0.6208(15) 0.2118(12) 0.073(4) Uani 0.492(4) 1 d PU A 1
C27 C 0.3965(16) 0.5052(11) 0.4098(8) 0.067(3) Uani 0.492(4) 1 d PU A 1
H27A H 0.3527 0.4721 0.4704 0.080 Uiso 0.492(4) 1 calc PR A 1
C28 C 0.376(2) 0.6127(13) 0.3764(11) 0.065(4) Uani 0.492(4) 1 d PU A 1
C11 C 0.438(2) 0.6389(14) 0.2999(13) 0.059(4) Uani 0.492(4) 1 d PU A 1
C12 C 0.5557(13) 0.6985(8) 0.2947(8) 0.049(2) Uani 0.492(4) 1 d PU A 1
C13 C 0.6256(14) 0.7481(8) 0.2095(8) 0.050(2) Uani 0.492(4) 1 d PU A 1
C14 C 0.5562(15) 0.7240(7) 0.1539(7) 0.051(3) Uani 0.492(4) 1 d PU A 1
C15 C 0.4390(15) 0.6574(8) 0.2059(8) 0.049(2) Uani 0.492(4) 1 d PU A 1
C16 C 0.3251(18) 0.5842(13) 0.3699(12) 0.062(4) Uani 0.492(4) 1 d PU A 1
C17 C 0.5896(18) 0.7108(11) 0.3731(9) 0.068(4) Uani 0.492(4) 1 d PU A 1
H17A H 0.5256 0.7662 0.3810 0.102 Uiso 0.492(4) 1 calc PR A 1
H17B H 0.6965 0.7220 0.3649 0.102 Uiso 0.492(4) 1 calc PR A 1
H17C H 0.5681 0.6519 0.4232 0.102 Uiso 0.492(4) 1 calc PR A 1
C18 C 0.762(3) 0.7985(14) 0.2269(15) 0.080(5) Uani 0.492(4) 1 d PU A 1
H18A H 0.7362 0.8686 0.2095 0.120 Uiso 0.492(4) 1 calc PR A 1
H18B H 0.8588 0.7862 0.1941 0.120 Uiso 0.492(4) 1 calc PR A 1
H18C H 0.7708 0.7702 0.2871 0.120 Uiso 0.492(4) 1 calc PR A 1
C19 C 0.590(2) 0.7624(10) 0.0586(8) 0.080(4) Uani 0.492(4) 1 d PU A 1
H19A H 0.5258 0.8223 0.0351 0.120 Uiso 0.492(4) 1 calc PR A 1
H19B H 0.5702 0.7140 0.0385 0.120 Uiso 0.492(4) 1 calc PR A 1
H19C H 0.6970 0.7758 0.0404 0.120 Uiso 0.492(4) 1 calc PR A 1
C20 C 0.332(3) 0.6150(14) 0.1738(13) 0.070(4) Uani 0.492(4) 1 d PU A 1
H20A H 0.2637 0.6711 0.1420 0.084 Uiso 0.492(4) 1 calc PR A 1
S4' S 0.7012(5) 0.5196(2) 0.14465(19) 0.0449(8) Uani 0.508(4) 1 d PU A 2
S6' S 0.9122(4) 0.5907(3) 0.2302(3) 0.0592(10) Uani 0.508(4) 1 d PU A 2
C25' C 0.905(2) 0.5110(14) 0.1099(12) 0.074(4) Uani 0.508(4) 1 d PU A 2
C26' C 0.995(2) 0.4962(17) 0.1793(14) 0.086(5) Uani 0.508(4) 1 d PU A 2
C27' C 0.8695(17) 0.4365(11) 0.3870(10) 0.074(4) Uani 0.508(4) 1 d PU A 2
C28' C 0.956(2) 0.5248(15) 0.3376(14) 0.099(4) Uani 0.508(4) 1 d PU A 2
C11' C 0.9159(15) 0.5332(14) 0.2787(12) 0.064(3) Uani 0.508(4) 1 d PU A 2
C12' C 0.8525(16) 0.6112(11) 0.3108(10) 0.071(3) Uani 0.508(4) 1 d PU A 2
C13' C 0.8217(15) 0.6947(10) 0.2330(10) 0.066(3) Uani 0.508(4) 1 d PU A 2
C14' C 0.8563(14) 0.6652(9) 0.1640(9) 0.061(3) Uani 0.508(4) 1 d PU A 2
C15' C 0.9183(14) 0.5650(12) 0.1933(11) 0.060(3) Uani 0.508(4) 1 d PU A 2
C16' C 0.9757(17) 0.4349(11) 0.3347(12) 0.079(4) Uani 0.508(4) 1 d PU A 2
H16A H 1.0642 0.3876 0.3296 0.095 Uiso 0.508(4) 1 calc PR A 2
C17' C 0.836(2) 0.6135(14) 0.3961(12) 0.093(5) Uani 0.508(4) 1 d PU A 2
H17D H 0.7429 0.5915 0.4366 0.112 Uiso 0.508(4) 1 calc PR A 2
H17E H 0.8895 0.6608 0.4041 0.112 Uiso 0.508(4) 1 calc PR A 2
C18' C 0.745(2) 0.8211(13) 0.1775(13) 0.078(5) Uani 0.508(4) 1 d PU A 2
H18D H 0.8154 0.8662 0.1737 0.117 Uiso 0.508(4) 1 calc PR A 2
H18E H 0.6467 0.8340 0.2088 0.117 Uiso 0.508(4) 1 calc PR A 2
H18F H 0.7314 0.8298 0.1205 0.117 Uiso 0.508(4) 1 calc PR A 2
C19' C 0.846(2) 0.7303(13) 0.0711(11) 0.099(5) Uani 0.508(4) 1 d PU A 2
H19D H 0.9409 0.7607 0.0444 0.149 Uiso 0.508(4) 1 calc PR A 2
H19E H 0.7619 0.7806 0.0684 0.149 Uiso 0.508(4) 1 calc PR A 2
H19F H 0.8282 0.6908 0.0413 0.149 Uiso 0.508(4) 1 calc PR A 2
C20' C 0.976(3) 0.5126(19) 0.1327(14) 0.087(6) Uani 0.508(4) 1 d PU A 2
H20B H 1.0624 0.5448 0.0896 0.105 Uiso 0.508(4) 1 calc PR A 2
C21 C 0.3297(11) 0.2673(6) 0.4190(5) 0.099(2) Uani 1 1 d U . .
H21A H 0.3240 0.3151 0.4454 0.119 Uiso 1 1 calc R A .
H21B H 0.2272 0.2450 0.4308 0.119 Uiso 1 1 calc R . .
C22 C 0.4274(12) 0.1885(7) 0.4578(6) 0.117(3) Uani 1 1 d U A .
H22A H 0.4368 0.1707 0.5154 0.141 Uiso 1 1 calc R . .
C23 C 0.7224(12) 0.1059(8) 0.4248(6) 0.108(2) Uani 1 1 d U A .
H23A H 0.7553 0.0478 0.4676 0.130 Uiso 1 1 calc R . .
C24 C 0.8213(10) 0.1824(6) 0.3821(5) 0.0837(18) Uani 1 1 d U . .
H24A H 0.9274 0.1535 0.3797 0.100 Uiso 1 1 calc R A .
H24B H 0.8092 0.2237 0.4154 0.100 Uiso 1 1 calc R . .
C31 C 0.788(3) 1.0794(12) -0.1269(10) 0.194(8) Uani 1 1 d . . .
H31A H 0.7362 1.1357 -0.1678 0.233 Uiso 1 1 calc R . .
H31B H 0.8844 1.0610 -0.1579 0.233 Uiso 1 1 calc R . .
F1 F 0.9956(10) 0.1040(8) 0.5486(6) 0.186(4) Uani 1 1 d . . .
F2 F 0.9251(8) 0.0485(4) 0.6912(5) 0.147(3) Uani 1 1 d . . .
F3 F 0.9194(9) 0.2023(6) 0.6854(5) 0.155(3) Uani 1 1 d . . .
F4 F 0.9818(9) 0.2529(6) 0.5452(5) 0.191(4) Uani 1 1 d . . .
F5 F 0.7794(7) 0.1722(6) 0.6071(6) 0.168(3) Uani 1 1 d . . .
F6 F 1.1312(6) 0.1320(5) 0.6268(4) 0.1177(18) Uani 1 1 d . . .
Cl1 Cl 0.6828(14) 0.9896(7) -0.0882(5) 0.344(6) Uani 1 1 d . . .
Cl2 Cl 0.8287(11) 1.1125(6) -0.0512(5) 0.297(4) Uani 1 1 d . . .


_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
Cu1 S2 2.3013(18) . ?
Cu1 S1 2.301(2) . ?
Cu1 S5 2.3042(18) . ?
Cu1 S4 2.326(3) . ?
Cu1 S4' 2.361(3) . ?
Cu1 Fe2 2.7467(10) . ?
Cu1 Fe1 2.7656(10) . ?
Fe1 C3 2.104(5) . ?
Fe1 C2 2.102(6) . ?
Fe1 C4 2.126(5) . ?
Fe1 C1 2.132(6) . ?
Fe1 C5 2.168(6) . ?
Fe1 S3 2.2264(17) . ?
Fe1 S1 2.2518(16) . ?
Fe1 S2 2.2566(17) . ?
Fe2 S6 2.060(4) . ?
Fe2 S6' 2.109(3) . ?
Fe2 C14' 2.132(11) . ?
Fe2 S4 2.172(3) . ?
Fe2 C13' 2.197(13) . ?
Fe2 C12 2.207(10) . ?
Fe2 S5 2.2159(19) . ?
Fe2 C15' 2.217(13) . ?
Fe2 C11 2.256(19) . ?
Fe2 S4' 2.256(3) . ?
Fe2 C13 2.265(10) . ?
Fe2 C11' 2.267(14) . ?
S1 C21 1.822(7) . ?
S2 C24 1.829(7) . ?
S3 C23 1.751(10) . ?
S3 C22 1.780(10) . ?
P1 F4 1.537(6) . ?
P1 F3 1.558(7) . ?
P1 F2 1.561(6) . ?
P1 F5 1.563(6) . ?
P1 F6 1.576(5) . ?
P1 F1 1.576(8) . ?
C1 C5 1.414(9) . ?
C1 C2 1.441(9) . ?
C1 C6 1.506(9) . ?
C2 C3 1.413(8) . ?
C2 C7 1.487(9) . ?
C3 C4 1.438(8) . ?
C3 C8 1.480(9) . ?
C4 C5 1.415(9) . ?
C4 C9 1.499(8) . ?
C5 C10 1.518(9) . ?
S5 C27' 2.102(14) . ?
S5 C27 2.143(14) . ?
S4 C25 1.893(16) . ?
S6 C11 0.608(17) . ?
S6 C15 1.108(13) . ?
S6 C12 1.297(12) . ?
S6 C14 1.802(12) . ?
S6 C28 1.827(18) . ?
S6 C13 1.873(12) . ?
S6 C26 1.91(2) . ?
S6 C16 2.027(17) . ?
C25 C20 0.94(2) . ?
C25 C26 1.45(3) . ?
C25 C15 1.69(2) . ?
C26 C20 0.695(19) . ?
C26 C15 1.11(2) . ?
C26 C11 2.03(3) . ?
C27 C16 1.24(2) . ?
C27 C28 1.45(2) . ?
C28 C16 0.717(18) . ?
C28 C11 1.24(3) . ?
C11 C12 1.44(2) . ?
C11 C16 1.45(2) . ?
C11 C15 1.52(2) . ?
C12 C13 1.406(17) . ?
C12 C17 1.515(16) . ?
C13 C14 1.409(16) . ?
C13 C18 1.65(2) . ?
C14 C15 1.446(17) . ?
C14 C19 1.481(17) . ?
C15 C20 1.51(2) . ?
S4' C25' 1.788(17) . ?
S6' C15' 0.848(16) . ?
S6' C11' 0.923(19) . ?
S6' C14' 1.343(14) . ?
S6' C12' 1.504(16) . ?
S6' C13' 1.632(13) . ?
S6' C28' 1.79(2) . ?
S6' C26' 1.91(2) . ?
C25' C20' 0.81(2) . ?
C25' C26' 1.48(3) . ?
C25' C15' 1.92(2) . ?
C26' C20' 0.78(2) . ?
C26' C15' 1.21(3) . ?
C26' C11' 1.96(3) . ?
C27' C16' 1.17(2) . ?
C27' C28' 1.48(2) . ?
C27' C11' 1.85(2) . ?
C28' C11' 1.09(2) . ?
C28' C16' 1.33(3) . ?
C28' C12' 1.42(2) . ?
C28' C17' 2.01(3) . ?
C11' C15' 1.34(2) . ?
C11' C12' 1.46(2) . ?
C11' C16' 1.47(2) . ?
C12' C13' 1.45(2) . ?
C12' C17' 1.45(2) . ?
C13' C14' 1.379(19) . ?
C13' C18' 1.82(2) . ?
C14' C15' 1.42(2) . ?
C14' C19' 1.51(2) . ?
C15' C20' 1.50(3) . ?
C21 C22 1.358(12) . ?
C23 C24 1.407(12) . ?
C31 Cl1 1.588(18) . ?
C31 Cl2 1.669(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Cu1 S1 101.63(6) . . ?
S2 Cu1 S5 117.45(8) . . ?
S1 Cu1 S5 111.97(9) . . ?
S2 Cu1 S4 118.84(13) . . ?
S1 Cu1 S4 106.72(13) . . ?
S5 Cu1 S4 100.15(10) . . ?
S2 Cu1 S4' 102.02(11) . . ?
S1 Cu1 S4' 122.25(12) . . ?
S5 Cu1 S4' 102.06(9) . . ?
S4 Cu1 S4' 19.35(9) . . ?
S2 Cu1 Fe2 129.74(6) . . ?
S1 Cu1 Fe2 128.54(6) . . ?
S5 Cu1 Fe2 51.13(5) . . ?
S4 Cu1 Fe2 49.85(9) . . ?
S4' Cu1 Fe2 51.76(8) . . ?
S2 Cu1 Fe1 51.91(4) . . ?
S1 Cu1 Fe1 51.79(4) . . ?
S5 Cu1 Fe1 143.45(6) . . ?
S4 Cu1 Fe1 115.53(9) . . ?
S4' Cu1 Fe1 114.19(8) . . ?
Fe2 Cu1 Fe1 165.31(4) . . ?
C3 Fe1 C2 39.3(2) . . ?
C3 Fe1 C4 39.7(2) . . ?
C2 Fe1 C4 66.0(2) . . ?
C3 Fe1 C1 65.9(3) . . ?
C2 Fe1 C1 39.8(3) . . ?
C4 Fe1 C1 65.1(2) . . ?
C3 Fe1 C5 65.5(2) . . ?
C2 Fe1 C5 65.6(2) . . ?
C4 Fe1 C5 38.5(2) . . ?
C1 Fe1 C5 38.4(2) . . ?
C3 Fe1 S3 148.16(16) . . ?
C2 Fe1 S3 148.08(18) . . ?
C4 Fe1 S3 108.57(17) . . ?
C1 Fe1 S3 108.5(2) . . ?
C5 Fe1 S3 90.45(19) . . ?
C3 Fe1 S1 122.49(16) . . ?
C2 Fe1 S1 90.46(16) . . ?
C4 Fe1 S1 155.95(17) . . ?
C1 Fe1 S1 93.89(18) . . ?
C5 Fe1 S1 128.15(18) . . ?
S3 Fe1 S1 88.50(7) . . ?
C3 Fe1 S2 90.52(17) . . ?
C2 Fe1 S2 122.92(18) . . ?
C4 Fe1 S2 93.08(16) . . ?
C1 Fe1 S2 155.63(19) . . ?
C5 Fe1 S2 127.17(18) . . ?
S3 Fe1 S2 88.05(7) . . ?
S1 Fe1 S2 104.61(7) . . ?
C3 Fe1 Cu1 104.55(16) . . ?
C2 Fe1 Cu1 104.88(16) . . ?
C4 Fe1 Cu1 135.09(17) . . ?
C1 Fe1 Cu1 136.02(18) . . ?
C5 Fe1 Cu1 169.54(19) . . ?
S3 Fe1 Cu1 99.99(6) . . ?
S1 Fe1 Cu1 53.41(6) . . ?
S2 Fe1 Cu1 53.38(5) . . ?
S6 Fe2 S6' 140.43(18) . . ?
S6 Fe2 C14' 115.1(4) . . ?
S6' Fe2 C14' 36.9(4) . . ?
S6 Fe2 S4 96.4(2) . . ?
S6' Fe2 S4 110.52(19) . . ?
C14' Fe2 S4 95.0(4) . . ?
S6 Fe2 C13' 96.0(4) . . ?
S6' Fe2 C13' 44.5(4) . . ?
C14' Fe2 C13' 37.1(5) . . ?
S4 Fe2 C13' 130.4(4) . . ?
S6 Fe2 C12 35.2(3) . . ?
S6' Fe2 C12 107.8(3) . . ?
C14' Fe2 C12 96.1(5) . . ?
S4 Fe2 C12 129.3(3) . . ?
C13' Fe2 C12 65.5(5) . . ?
S6 Fe2 S5 96.39(15) . . ?
S6' Fe2 S5 101.77(15) . . ?
C14' Fe2 S5 138.5(4) . . ?
S4 Fe2 S5 108.06(10) . . ?
C13' Fe2 S5 117.9(4) . . ?
C12 Fe2 S5 95.0(3) . . ?
S6 Fe2 C15' 153.1(4) . . ?
S6' Fe2 C15' 22.4(4) . . ?
C14' Fe2 C15' 38.0(5) . . ?
S4 Fe2 C15' 88.3(5) . . ?
C13' Fe2 C15' 62.0(6) . . ?
C12 Fe2 C15' 127.5(5) . . ?
S5 Fe2 C15' 107.3(4) . . ?
S6 Fe2 C11 15.3(4) . . ?
S6' Fe2 C11 144.8(5) . . ?
C14' Fe2 C11 128.2(6) . . ?
S4 Fe2 C11 101.5(6) . . ?
C13' Fe2 C11 102.9(6) . . ?
C12 Fe2 C11 37.6(6) . . ?
S5 Fe2 C11 81.0(5) . . ?
C15' Fe2 C11 164.7(7) . . ?
S6 Fe2 S4' 116.3(2) . . ?
S6' Fe2 S4' 90.87(17) . . ?
C14' Fe2 S4' 82.1(4) . . ?
S4 Fe2 S4' 20.40(10) . . ?
C13' Fe2 S4' 119.2(4) . . ?
C12 Fe2 S4' 146.5(3) . . ?
S5 Fe2 S4' 108.39(9) . . ?
C15' Fe2 S4' 68.5(5) . . ?
C11 Fe2 S4' 121.9(6) . . ?
S6 Fe2 C13 51.1(3) . . ?
S6' Fe2 C13 91.5(3) . . ?
C14' Fe2 C13 65.2(4) . . ?
S4 Fe2 C13 110.7(3) . . ?
C13' Fe2 C13 48.8(5) . . ?
C12 Fe2 C13 36.6(4) . . ?
S5 Fe2 C13 131.1(3) . . ?
C15' Fe2 C13 102.6(5) . . ?
C11 Fe2 C13 63.1(6) . . ?
S4' Fe2 C13 118.3(3) . . ?
S6 Fe2 C11' 148.0(4) . . ?
S6' Fe2 C11' 24.0(4) . . ?
C14' Fe2 C11' 60.9(6) . . ?
S4 Fe2 C11' 115.3(4) . . ?
C13' Fe2 C11' 61.1(6) . . ?
C12 Fe2 C11' 113.2(5) . . ?
S5 Fe2 C11' 78.0(5) . . ?
C15' Fe2 C11' 34.8(6) . . ?
C11 Fe2 C11' 141.7(7) . . ?
S4' Fe2 C11' 95.2(4) . . ?
C13 Fe2 C11' 109.8(5) . . ?
C21 S1 Fe1 105.4(3) . . ?
C21 S1 Cu1 107.8(4) . . ?
Fe1 S1 Cu1 74.80(6) . . ?
C24 S2 Fe1 106.5(3) . . ?
C24 S2 Cu1 109.0(3) . . ?
Fe1 S2 Cu1 74.71(6) . . ?
C23 S3 C22 102.6(6) . . ?
C23 S3 Fe1 105.6(3) . . ?
C22 S3 Fe1 105.3(3) . . ?
F4 P1 F3 90.0(5) . . ?
F4 P1 F2 178.6(6) . . ?
F3 P1 F2 91.3(5) . . ?
F4 P1 F5 88.4(4) . . ?
F3 P1 F5 89.7(5) . . ?
F2 P1 F5 91.2(4) . . ?
F4 P1 F6 90.7(4) . . ?
F3 P1 F6 91.8(4) . . ?
F2 P1 F6 89.7(4) . . ?
F5 P1 F6 178.2(5) . . ?
F4 P1 F1 88.1(6) . . ?
F3 P1 F1 177.3(5) . . ?
F2 P1 F1 90.6(5) . . ?
F5 P1 F1 92.2(5) . . ?
F6 P1 F1 86.2(4) . . ?
C5 C1 C2 108.2(5) . . ?
C5 C1 C6 125.8(7) . . ?
C2 C1 C6 125.9(7) . . ?
C5 C1 Fe1 72.2(4) . . ?
C2 C1 Fe1 69.0(3) . . ?
C6 C1 Fe1 127.4(6) . . ?
C3 C2 C1 107.7(5) . . ?
C3 C2 C7 126.7(6) . . ?
C1 C2 C7 125.4(6) . . ?
C3 C2 Fe1 70.4(3) . . ?
C1 C2 Fe1 71.2(4) . . ?
C7 C2 Fe1 127.7(4) . . ?
C2 C3 C4 107.8(5) . . ?
C2 C3 C8 126.2(6) . . ?
C4 C3 C8 125.9(6) . . ?
C2 C3 Fe1 70.3(3) . . ?
C4 C3 Fe1 70.9(3) . . ?
C8 C3 Fe1 127.6(4) . . ?
C5 C4 C3 108.2(5) . . ?
C5 C4 C9 125.8(6) . . ?
C3 C4 C9 125.8(6) . . ?
C5 C4 Fe1 72.4(3) . . ?
C3 C4 Fe1 69.3(3) . . ?
C9 C4 Fe1 127.5(4) . . ?
C1 C5 C4 108.1(5) . . ?
C1 C5 C10 126.7(7) . . ?
C4 C5 C10 125.2(6) . . ?
C1 C5 Fe1 69.4(3) . . ?
C4 C5 Fe1 69.2(3) . . ?
C10 C5 Fe1 127.9(6) . . ?
C27' S5 C27 153.3(6) . . ?
C27' S5 Fe2 92.7(4) . . ?
C27 S5 Fe2 96.4(4) . . ?
C27' S5 Cu1 104.8(5) . . ?
C27 S5 Cu1 101.7(4) . . ?
Fe2 S5 Cu1 74.81(6) . . ?
C25 S4 Fe2 100.6(6) . . ?
C25 S4 Cu1 116.8(5) . . ?
Fe2 S4 Cu1 75.18(10) . . ?
C11 S6 C15 122(3) . . ?
C11 S6 C12 90(2) . . ?
C15 S6 C12 146.8(10) . . ?
C11 S6 C14 172(2) . . ?
C15 S6 C14 53.4(8) . . ?
C12 S6 C14 93.6(7) . . ?
C11 S6 C28 12(2) . . ?
C15 S6 C28 130.4(10) . . ?
C12 S6 C28 82.8(9) . . ?
C14 S6 C28 175.5(7) . . ?
C11 S6 C13 139(2) . . ?
C15 S6 C13 98.4(8) . . ?
C12 S6 C13 48.6(7) . . ?
C14 S6 C13 45.0(5) . . ?
C28 S6 C13 131.2(8) . . ?
C11 S6 C26 93(2) . . ?
C15 S6 C26 30.5(9) . . ?
C12 S6 C26 176.7(9) . . ?
C14 S6 C26 83.4(7) . . ?
C28 S6 C26 100.1(9) . . ?
C13 S6 C26 128.4(7) . . ?
C11 S6 C16 15(2) . . ?
C15 S6 C16 109.9(9) . . ?
C12 S6 C16 103.2(8) . . ?
C14 S6 C16 163.2(7) . . ?
C28 S6 C16 20.6(6) . . ?
C13 S6 C16 151.8(7) . . ?
C26 S6 C16 79.7(8) . . ?
C11 S6 Fe2 101(2) . . ?
C15 S6 Fe2 87.1(7) . . ?
C12 S6 Fe2 78.6(5) . . ?
C14 S6 Fe2 73.1(4) . . ?
C28 S6 Fe2 108.7(6) . . ?
C13 S6 Fe2 70.2(4) . . ?
C26 S6 Fe2 102.0(6) . . ?
C16 S6 Fe2 110.2(5) . . ?
C20 C25 C26 23.5(16) . . ?
C20 C25 C15 62.5(16) . . ?
C26 C25 C15 40.5(10) . . ?
C20 C25 S4 129.5(19) . . ?
C26 C25 S4 111.2(11) . . ?
C15 C25 S4 88.3(8) . . ?
C20 C26 C15 111(4) . . ?
C20 C26 C25 33(3) . . ?
C15 C26 C25 81.6(15) . . ?
C20 C26 S6 141(4) . . ?
C15 C26 S6 30.5(9) . . ?
C25 C26 S6 110.1(13) . . ?
C20 C26 C11 156(4) . . ?
C15 C26 C11 47.4(11) . . ?
C25 C26 C11 123.5(15) . . ?
S6 C26 C11 17.4(5) . . ?
C16 C27 C28 29.5(9) . . ?
C16 C27 S5 126.2(11) . . ?
C28 C27 S5 109.0(10) . . ?
C16 C28 C11 91(3) . . ?
C16 C28 C27 58(2) . . ?
C11 C28 C27 104.8(15) . . ?
C16 C28 S6 96(3) . . ?
C11 C28 S6 6.0(10) . . ?
C27 C28 S6 110.7(11) . . ?
S6 C11 C28 162(3) . . ?
S6 C11 C12 64(2) . . ?
C28 C11 C12 103.3(18) . . ?
S6 C11 C16 159(3) . . ?
C28 C11 C16 29.7(10) . . ?
C12 C11 C16 133.0(18) . . ?
S6 C11 C15 38.3(19) . . ?
C28 C11 C15 152.6(19) . . ?
C12 C11 C15 102.4(13) . . ?
C16 C11 C15 124.0(17) . . ?
S6 C11 C26 70(2) . . ?
C28 C11 C26 120.4(17) . . ?
C12 C11 C26 134.4(14) . . ?
C16 C11 C26 91.5(14) . . ?
C15 C11 C26 32.5(8) . . ?
S6 C11 Fe2 63.7(19) . . ?
C28 C11 Fe2 126.9(16) . . ?
C12 C11 Fe2 69.4(9) . . ?
C16 C11 Fe2 128.4(13) . . ?
C15 C11 Fe2 71.6(9) . . ?
C26 C11 Fe2 92.0(10) . . ?
S6 C12 C13 87.6(9) . . ?
S6 C12 C11 25.0(8) . . ?
C13 C12 C11 112.5(12) . . ?
S6 C12 C17 146.8(11) . . ?
C13 C12 C17 125.0(10) . . ?
C11 C12 C17 122.3(13) . . ?
S6 C12 Fe2 66.2(5) . . ?
C13 C12 Fe2 73.9(6) . . ?
C11 C12 Fe2 73.1(9) . . ?
C17 C12 Fe2 124.2(9) . . ?
C14 C13 C12 108.6(10) . . ?
C14 C13 C18 150.8(13) . . ?
C12 C13 C18 100.3(12) . . ?
C14 C13 S6 64.8(7) . . ?
C12 C13 S6 43.8(6) . . ?
C18 C13 S6 143.9(11) . . ?
C14 C13 Fe2 73.8(6) . . ?
C12 C13 Fe2 69.4(6) . . ?
C18 C13 Fe2 113.3(9) . . ?
S6 C13 Fe2 58.8(3) . . ?
C13 C14 C15 108.0(10) . . ?
C13 C14 C19 126.8(12) . . ?
C15 C14 C19 125.1(12) . . ?
C13 C14 S6 70.1(7) . . ?
C15 C14 S6 37.9(6) . . ?
C19 C14 S6 162.7(11) . . ?
C13 C14 Fe2 70.3(6) . . ?
C15 C14 Fe2 70.9(6) . . ?
C19 C14 Fe2 126.4(9) . . ?
S6 C14 Fe2 58.6(3) . . ?
C26 C15 S6 119.0(16) . . ?
C26 C15 C14 150.4(15) . . ?
S6 C15 C14 88.7(10) . . ?
C26 C15 C11 100.1(16) . . ?
S6 C15 C11 19.9(8) . . ?
C14 C15 C11 108.4(11) . . ?
C26 C15 C20 25.5(12) . . ?
S6 C15 C20 144.3(15) . . ?
C14 C15 C20 126.7(13) . . ?
C11 C15 C20 124.8(15) . . ?
C26 C15 C25 57.9(12) . . ?
S6 C15 C25 162.3(10) . . ?
C14 C15 C25 98.8(10) . . ?
C11 C15 C25 147.0(12) . . ?
C20 C15 C25 33.6(9) . . ?
C26 C15 Fe2 127.0(12) . . ?
S6 C15 Fe2 64.0(6) . . ?
C14 C15 Fe2 72.5(7) . . ?
C11 C15 Fe2 69.3(9) . . ?
C20 C15 Fe2 125.3(10) . . ?
C25 C15 Fe2 102.9(8) . . ?
C28 C16 C27 92(3) . . ?
C28 C16 C11 59(2) . . ?
C27 C16 C11 105.3(15) . . ?
C28 C16 S6 64(2) . . ?
C27 C16 S6 109.6(12) . . ?
C11 C16 S6 6.1(10) . . ?
C26 C20 C25 124(4) . . ?
C26 C20 C15 43(3) . . ?
C25 C20 C15 84(2) . . ?
C25' S4' Fe2 104.5(6) . . ?
C25' S4' Cu1 114.9(7) . . ?
Fe2 S4' Cu1 72.96(9) . . ?
C15' S6' C11' 98.5(15) . . ?
C15' S6' C14' 77.1(13) . . ?
C11' S6' C14' 159.8(10) . . ?
C15' S6' C12' 158.2(11) . . ?
C11' S6' C12' 69.1(11) . . ?
C14' S6' C12' 108.2(9) . . ?
C15' S6' C13' 130.0(13) . . ?
C11' S6' C13' 122.9(11) . . ?
C14' S6' C13' 54.2(8) . . ?
C12' S6' C13' 54.9(8) . . ?
C15' S6' C28' 124.6(14) . . ?
C11' S6' C28' 29.5(11) . . ?
C14' S6' C28' 157.8(10) . . ?
C12' S6' C28' 50.0(9) . . ?
C13' S6' C28' 103.6(9) . . ?
C15' S6' C26' 26.5(12) . . ?
C11' S6' C26' 79.1(12) . . ?
C14' S6' C26' 101.5(9) . . ?
C12' S6' C26' 148.2(9) . . ?
C13' S6' C26' 155.6(9) . . ?
C28' S6' C26' 100.7(10) . . ?
C15' S6' Fe2 86.0(9) . . ?
C11' S6' Fe2 87.7(8) . . ?
C14' S6' Fe2 72.4(5) . . ?
C12' S6' Fe2 76.0(5) . . ?
C13' S6' Fe2 70.6(5) . . ?
C28' S6' Fe2 102.1(6) . . ?
C26' S6' Fe2 103.0(6) . . ?
C20' C25' C26' 21(2) . . ?
C20' C25' S4' 130(3) . . ?
C26' C25' S4' 112.3(12) . . ?
C20' C25' C15' 48(2) . . ?
C26' C25' C15' 39.0(10) . . ?
S4' C25' C15' 85.4(8) . . ?
C20' C26' C15' 95(3) . . ?
C20' C26' C25' 22(2) . . ?
C15' C26' C25' 90.3(16) . . ?
C20' C26' S6' 113(3) . . ?
C15' C26' S6' 18.2(9) . . ?
C25' C26' S6' 108.5(13) . . ?
C20' C26' C11' 136(3) . . ?
C15' C26' C11' 42.5(12) . . ?
C25' C26' C11' 124.7(14) . . ?
S6' C26' C11' 27.6(6) . . ?
C16' C27' C28' 59.2(13) . . ?
C16' C27' C11' 52.7(10) . . ?
C28' C27' C11' 36.0(9) . . ?
C16' C27' S5 128.3(13) . . ?
C28' C27' S5 114.3(11) . . ?
C11' C27' S5 90.9(7) . . ?
C11' C28' C16' 74.1(19) . . ?
C11' C28' C12' 69.6(14) . . ?
C16' C28' C12' 137.7(18) . . ?
C11' C28' C27' 91.0(18) . . ?
C16' C28' C27' 48.7(11) . . ?
C12' C28' C27' 110.6(14) . . ?
C11' C28' S6' 24.7(11) . . ?
C16' C28' S6' 96.5(15) . . ?
C12' C28' S6' 54.4(9) . . ?
C27' C28' S6' 113.8(13) . . ?
C11' C28' C17' 114.2(16) . . ?
C16' C28' C17' 146.4(16) . . ?
C12' C28' C17' 46.3(10) . . ?
C27' C28' C17' 97.8(13) . . ?
S6' C28' C17' 100.4(11) . . ?
S6' C11' C28' 126(2) . . ?
S6' C11' C15' 38.7(10) . . ?
C28' C11' C15' 156.2(19) . . ?
S6' C11' C12' 74.7(13) . . ?
C28' C11' C12' 65.9(14) . . ?
C15' C11' C12' 111.4(18) . . ?
S6' C11' C16' 158.0(16) . . ?
C28' C11' C16' 60.6(16) . . ?
C15' C11' C16' 126.1(15) . . ?
C12' C11' C16' 122.4(16) . . ?
S6' C11' C27' 162.9(14) . . ?
C28' C11' C27' 53.0(14) . . ?
C15' C11' C27' 148.6(13) . . ?
C12' C11' C27' 91.3(12) . . ?
C16' C11' C27' 39.1(9) . . ?
S6' C11' C26' 73.3(12) . . ?
C28' C11' C26' 137.0(17) . . ?
C15' C11' C26' 37.5(10) . . ?
C12' C11' C26' 147.9(16) . . ?
C16' C11' C26' 88.8(12) . . ?
C27' C11' C26' 120.1(12) . . ?
S6' C11' Fe2 68.4(9) . . ?
C28' C11' Fe2 126.2(15) . . ?
C15' C11' Fe2 70.6(9) . . ?
C12' C11' Fe2 71.6(8) . . ?
C16' C11' Fe2 127.5(11) . . ?
C27' C11' Fe2 98.2(7) . . ?
C26' C11' Fe2 96.0(9) . . ?
C28' C12' C13' 139.8(15) . . ?
C28' C12' C17' 88.8(15) . . ?
C13' C12' C17' 125.8(14) . . ?
C28' C12' C11' 44.5(11) . . ?
C13' C12' C11' 102.7(13) . . ?
C17' C12' C11' 131.2(16) . . ?
C28' C12' S6' 75.6(12) . . ?
C13' C12' S6' 67.1(9) . . ?
C17' C12' S6' 163.3(14) . . ?
C11' C12' S6' 36.3(8) . . ?
C28' C12' Fe2 108.5(11) . . ?
C13' C12' Fe2 68.2(8) . . ?
C17' C12' Fe2 128.3(10) . . ?
C11' C12' Fe2 71.0(7) . . ?
S6' C12' Fe2 64.1(5) . . ?
C14' C13' C12' 109.3(12) . . ?
C14' C13' S6' 52.2(7) . . ?
C12' C13' S6' 58.1(8) . . ?
C14' C13' C18' 98.6(12) . . ?
C12' C13' C18' 151.8(13) . . ?
S6' C13' C18' 150.1(12) . . ?
C14' C13' Fe2 68.9(7) . . ?
C12' C13' Fe2 74.1(7) . . ?
S6' C13' Fe2 64.9(4) . . ?
C18' C13' Fe2 114.0(9) . . ?
S6' C14' C13' 73.7(9) . . ?
S6' C14' C15' 35.6(7) . . ?
C13' C14' C15' 108.6(13) . . ?
S6' C14' C19' 157.0(13) . . ?
C13' C14' C19' 126.3(13) . . ?
C15' C14' C19' 124.8(14) . . ?
S6' C14' Fe2 70.6(5) . . ?
C13' C14' Fe2 74.0(7) . . ?
C15' C14' Fe2 74.3(7) . . ?
C19' C14' Fe2 122.5(11) . . ?
S6' C15' C26' 135(2) . . ?
S6' C15' C11' 42.8(11) . . ?
C26' C15' C11' 100.0(17) . . ?
S6' C15' C14' 67.3(13) . . ?
C26' C15' C14' 150.5(18) . . ?
C11' C15' C14' 107.8(16) . . ?
S6' C15' C20' 163.4(17) . . ?
C26' C15' C20' 31.2(12) . . ?
C11' C15' C20' 130.4(17) . . ?
C14' C15' C20' 121.8(16) . . ?
S6' C15' C25' 172.9(14) . . ?
C26' C15' C25' 50.6(13) . . ?
C11' C15' C25' 138.3(14) . . ?
C14' C15' C25' 108.7(12) . . ?
C20' C15' C25' 23.6(9) . . ?
S6' C15' Fe2 71.6(9) . . ?
C26' C15' Fe2 131.0(13) . . ?
C11' C15' Fe2 74.6(8) . . ?
C14' C15' Fe2 67.7(7) . . ?
C20' C15' Fe2 123.9(13) . . ?
C25' C15' Fe2 101.6(8) . . ?
C27' C16' C28' 72.1(15) . . ?
C27' C16' C11' 88.3(13) . . ?
C28' C16' C11' 45.3(11) . . ?
C12' C17' C28' 44.9(10) . . ?
C26' C20' C25' 138(5) . . ?
C26' C20' C15' 54(2) . . ?
C25' C20' C15' 109(2) . . ?
C22 C21 S1 116.1(6) . . ?
C21 C22 S3 119.3(8) . . ?
C24 C23 S3 120.1(7) . . ?
C23 C24 S2 113.6(6) . . ?
Cl1 C31 Cl2 112.7(10) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1414702'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H58 F12 Fe2 N4 P2 Pd S6'
_chemical_formula_weight         1247.26

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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Cc   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.3865(16)
_cell_length_b                   52.654(7)
_cell_length_c                   10.1696(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.991(2)
_cell_angle_gamma                90.00
_cell_volume                     5055.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_T_max  0.8086
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13580
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7400
_reflns_number_gt                6368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(19)
_refine_ls_number_reflns         7400
_refine_ls_number_parameters     572
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.36252(5) 0.375005(7) 0.12371(6) 0.02482(8) Uani 1 1 d . . .
Fe2 Fe 0.42628(7) 0.428084(13) 0.25075(8) 0.02746(17) Uani 1 1 d . . .
S5 S 0.22248(14) 0.40666(2) 0.13458(17) 0.0311(3) Uani 1 1 d . . .
S2 S 0.21169(15) 0.34334(2) 0.11300(17) 0.0306(3) Uani 1 1 d . . .
Fe1 Fe 0.29928(7) 0.321871(13) -0.00326(8) 0.02750(17) Uani 1 1 d . . .
S1 S 0.50283(14) 0.34339(2) 0.11282(16) 0.0297(3) Uani 1 1 d . . .
S3 S 0.40094(16) 0.29410(3) 0.20003(19) 0.0363(3) Uani 1 1 d . . .
S4 S 0.51375(15) 0.40664(2) 0.13467(17) 0.0302(3) Uani 1 1 d . . .
S6 S 0.32459(17) 0.45581(2) 0.0473(2) 0.0367(3) Uani 1 1 d . . .
C19 C 0.4908(13) 0.48796(17) 0.3794(14) 0.072(4) Uani 1 1 d . . .
H19A H 0.5405 0.4975 0.4763 0.107 Uiso 1 1 calc R . .
H19B H 0.3919 0.4921 0.3203 0.107 Uiso 1 1 calc R . .
H19C H 0.5282 0.4920 0.3176 0.107 Uiso 1 1 calc R . .
C14 C 0.5097(6) 0.45974(10) 0.4174(7) 0.0378(14) Uani 1 1 d . . .
C5 C 0.2150(7) 0.29044(11) -0.1699(7) 0.0408(15) Uani 1 1 d . . .
C15 C 0.4194(7) 0.44438(11) 0.4387(7) 0.0381(14) Uani 1 1 d . . .
C4 C 0.3045(6) 0.30553(11) -0.1910(7) 0.0372(14) Uani 1 1 d . . .
C12 C 0.6020(7) 0.41939(11) 0.4783(7) 0.0358(13) Uani 1 1 d . . .
C13 C 0.6208(6) 0.44434(12) 0.4380(7) 0.0384(14) Uani 1 1 d . . .
C3 C 0.2477(8) 0.33054(12) -0.2303(8) 0.0378(14) Uani 1 1 d . . .
C2 C 0.1231(7) 0.33054(12) -0.2297(7) 0.0362(14) Uani 1 1 d . . .
C11 C 0.4759(7) 0.41937(12) 0.4771(8) 0.0377(14) Uani 1 1 d . . .
C1 C 0.1050(7) 0.30560(11) -0.1907(7) 0.0394(14) Uani 1 1 d . . .
P1 P 0.76530(19) 0.44797(3) 0.9303(2) 0.0454(4) Uani 1 1 d . . .
P2 P -0.0417(2) 0.30211(3) -0.6831(2) 0.0451(4) Uani 1 1 d . . .
F3 F 0.6039(5) 0.45219(12) 0.8006(6) 0.0940(18) Uani 1 1 d . . .
F9 F -0.0736(5) 0.29760(11) -0.5534(6) 0.0913(17) Uani 1 1 d . . .
C28 C 0.1398(7) 0.44679(11) -0.0718(9) 0.0444(15) Uani 1 1 d . . .
H28A H 0.0900 0.4560 -0.0346 0.053 Uiso 1 1 calc R . .
H28B H 0.0996 0.4518 -0.1808 0.053 Uiso 1 1 calc R . .
F8 F -0.0308(9) 0.33123(10) -0.6509(8) 0.127(2) Uani 1 1 d . . .
F2 F 0.8002(5) 0.45065(11) 0.8002(6) 0.0871(16) Uani 1 1 d . . .
F1 F 0.7441(8) 0.41905(10) 0.8981(9) 0.127(2) Uani 1 1 d . . .
C27 C 0.3897(7) 0.44656(12) -0.0725(8) 0.0421(15) Uani 1 1 d . . .
H27A H 0.3207 0.4516 -0.1814 0.051 Uiso 1 1 calc R . .
H27B H 0.4766 0.4558 -0.0359 0.051 Uiso 1 1 calc R . .
F7 F 0.1239(5) 0.29940(11) -0.5527(6) 0.0868(15) Uani 1 1 d . . .
C26 C 0.3356(8) 0.30318(11) 0.3198(9) 0.0445(16) Uani 1 1 d . . .
H26A H 0.2486 0.2940 0.2828 0.053 Uiso 1 1 calc R . .
H26B H 0.4044 0.2981 0.4287 0.053 Uiso 1 1 calc R . .
C25 C 0.5869(7) 0.30329(11) 0.3201(8) 0.0423(15) Uani 1 1 d . . .
H25A H 0.6273 0.2982 0.4291 0.051 Uiso 1 1 calc R . .
H25B H 0.6370 0.2942 0.2829 0.051 Uiso 1 1 calc R . .
C24 C 0.1148(6) 0.41875(10) -0.0680(7) 0.0359(13) Uani 1 1 d . . .
H24A H 0.1385 0.4097 -0.1334 0.043 Uiso 1 1 calc R . .
H24B H 0.0155 0.4158 -0.1114 0.043 Uiso 1 1 calc R . .
C23 C 0.3074(7) 0.33113(10) 0.3165(7) 0.0384(14) Uani 1 1 d . . .
H23A H 0.3965 0.3401 0.3816 0.046 Uiso 1 1 calc R . .
H23B H 0.2517 0.3341 0.3604 0.046 Uiso 1 1 calc R . .
C22 C 0.6096(6) 0.33129(11) 0.3156(7) 0.0388(14) Uani 1 1 d . . .
H22A H 0.7089 0.3345 0.3601 0.047 Uiso 1 1 calc R . .
H22B H 0.5843 0.3402 0.3800 0.047 Uiso 1 1 calc R . .
C21 C 0.4182(7) 0.41853(11) -0.0687(7) 0.0382(13) Uani 1 1 d . . .
H21A H 0.4739 0.4155 -0.1124 0.046 Uiso 1 1 calc R . .
H21B H 0.3293 0.4095 -0.1334 0.046 Uiso 1 1 calc R . .
C7 C 0.0188(8) 0.35198(13) -0.2811(8) 0.0552(18) Uani 1 1 d . . .
H7A H -0.0513 0.3508 -0.3930 0.083 Uiso 1 1 calc R . .
H7B H 0.0678 0.3679 -0.2578 0.083 Uiso 1 1 calc R . .
H7C H -0.0265 0.3510 -0.2251 0.083 Uiso 1 1 calc R . .
C16 C 0.4249(8) 0.39792(13) 0.5269(8) 0.0559(18) Uani 1 1 d . . .
H16A H 0.4640 0.3993 0.6382 0.084 Uiso 1 1 calc R . .
H16B H 0.4543 0.3822 0.5065 0.084 Uiso 1 1 calc R . .
H16C H 0.3234 0.3984 0.4683 0.084 Uiso 1 1 calc R . .
C8 C 0.3004(8) 0.35205(12) -0.2822(8) 0.0536(18) Uani 1 1 d . . .
H8A H 0.2569 0.3510 -0.3946 0.080 Uiso 1 1 calc R . .
H8B H 0.4014 0.3508 -0.2282 0.080 Uiso 1 1 calc R . .
H8C H 0.2765 0.3680 -0.2569 0.080 Uiso 1 1 calc R . .
C17 C 0.7056(7) 0.39785(12) 0.5287(8) 0.0530(17) Uani 1 1 d . . .
H17A H 0.7756 0.3989 0.6408 0.079 Uiso 1 1 calc R . .
H17B H 0.7511 0.3989 0.4730 0.079 Uiso 1 1 calc R . .
H17C H 0.6561 0.3820 0.5046 0.079 Uiso 1 1 calc R . .
F6 F 0.9283(5) 0.44383(11) 1.0632(6) 0.0857(14) Uani 1 1 d . . .
F12 F -0.0115(5) 0.30637(11) -0.8158(6) 0.0862(14) Uani 1 1 d . . .
F11 F -0.2046(5) 0.30467(11) -0.8143(6) 0.0900(15) Uani 1 1 d . . .
F5 F 0.7335(5) 0.44525(11) 1.0627(6) 0.0904(16) Uani 1 1 d . . .
F10 F -0.0521(6) 0.27288(9) -0.7174(6) 0.0978(17) Uani 1 1 d . . .
C49 C 0.1697(8) 0.23866(12) 0.2368(11) 0.0482(17) Uani 1 1 d . . .
F4 F 0.7890(6) 0.47727(9) 0.9643(7) 0.0993(17) Uani 1 1 d . . .
C45 C 0.0231(10) 0.40588(17) -0.5536(12) 0.065(2) Uani 1 1 d . . .
C41 C 0.6974(11) 0.34400(17) 0.7970(12) 0.064(2) Uani 1 1 d . . .
C43 C 0.9621(11) 0.5111(2) 0.8349(11) 0.057(2) Uani 1 1 d . . .
H43A H 0.8699 0.5052 0.8033 0.085 Uiso 1 1 calc R . .
H43B H 0.9999 0.4999 0.7928 0.085 Uiso 1 1 calc R . .
H43C H 0.9546 0.5279 0.7950 0.085 Uiso 1 1 calc R . .
C9 C 0.4315(9) 0.2966(2) -0.1882(13) 0.062(3) Uani 1 1 d . . .
H9A H 0.4012 0.2899 -0.2904 0.092 Uiso 1 1 calc R . .
H9B H 0.4796 0.2836 -0.1095 0.092 Uiso 1 1 calc R . .
H9C H 0.4947 0.3106 -0.1630 0.092 Uiso 1 1 calc R . .
C42 C 1.0587(10) 0.51130(13) 1.0129(12) 0.0556(19) Uani 1 1 d . . .
C18 C 0.7407(9) 0.4539(2) 0.4300(14) 0.066(3) Uani 1 1 d . . .
H18A H 0.8149 0.4602 0.5323 0.099 Uiso 1 1 calc R . .
H18B H 0.7074 0.4674 0.3537 0.099 Uiso 1 1 calc R . .
H18C H 0.7764 0.4403 0.3989 0.099 Uiso 1 1 calc R . .
C6 C -0.0207(10) 0.2972(2) -0.1888(13) 0.062(3) Uani 1 1 d . . .
H6A H -0.0917 0.2902 -0.2904 0.094 Uiso 1 1 calc R . .
H6B H -0.0590 0.3115 -0.1666 0.094 Uiso 1 1 calc R . .
H6C H 0.0087 0.2845 -0.1084 0.094 Uiso 1 1 calc R . .
C20 C 0.2898(10) 0.4537(2) 0.4292(12) 0.063(3) Uani 1 1 d . . .
H20A H 0.3167 0.4601 0.5307 0.094 Uiso 1 1 calc R . .
H20B H 0.2244 0.4399 0.3991 0.094 Uiso 1 1 calc R . .
H20C H 0.2457 0.4670 0.3515 0.094 Uiso 1 1 calc R . .
N4 N 0.1100(8) 0.23882(15) 0.1047(9) 0.075(2) Uani 1 1 d . . .
N3 N 0.0814(11) 0.41476(19) -0.4349(12) 0.098(3) Uani 1 1 d . . .
N1 N 0.6392(10) 0.33453(18) 0.6801(11) 0.093(3) Uani 1 1 d . . .
N2 N 1.1290(8) 0.51100(16) 1.1440(10) 0.079(2) Uani 1 1 d . . .
C44 C -0.0518(12) 0.39409(17) -0.7054(11) 0.103(4) Uani 1 1 d . . .
H44A H -0.0062 0.3784 -0.6996 0.154 Uiso 1 1 calc R . .
H44B H -0.0523 0.4052 -0.7807 0.154 Uiso 1 1 calc R . .
H44C H -0.1475 0.3908 -0.7383 0.154 Uiso 1 1 calc R . .
C48 C 0.2453(12) 0.2380(3) 0.4014(15) 0.079(4) Uani 1 1 d . . .
H48A H 0.1889 0.2452 0.4352 0.118 Uiso 1 1 calc R . .
H48B H 0.3311 0.2476 0.4456 0.118 Uiso 1 1 calc R . .
H48C H 0.2681 0.2207 0.4370 0.118 Uiso 1 1 calc R . .
C40 C 0.7775(12) 0.35575(18) 0.9520(11) 0.101(4) Uani 1 1 d . . .
H40A H 0.7186 0.3574 0.9915 0.152 Uiso 1 1 calc R . .
H40B H 0.8091 0.3722 0.9441 0.152 Uiso 1 1 calc R . .
H40C H 0.8581 0.3454 1.0232 0.152 Uiso 1 1 calc R . .
C10 C 0.2269(11) 0.26239(17) -0.1475(11) 0.058(3) Uani 1 1 d . . .
H10A H 0.1770 0.2542 -0.2491 0.087 Uiso 1 1 calc R . .
H10B H 0.1864 0.2574 -0.0902 0.087 Uiso 1 1 calc R . .
H10C H 0.3249 0.2575 -0.0886 0.087 Uiso 1 1 calc R . .


_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
Pd1 S5 2.3516(14) . ?
Pd1 S2 2.3520(14) . ?
Pd1 S1 2.3523(14) . ?
Pd1 S4 2.3533(14) . ?
Pd1 Fe2 2.9931(8) . ?
Pd1 Fe1 2.9956(8) . ?
Fe2 C11 2.091(6) . ?
Fe2 C12 2.095(6) . ?
Fe2 C13 2.133(6) . ?
Fe2 C15 2.137(5) . ?
Fe2 C14 2.180(5) . ?
Fe2 S4 2.2303(15) . ?
Fe2 S5 2.2334(16) . ?
Fe2 S6 2.2527(16) . ?
S5 C24 1.825(6) . ?
S2 C23 1.834(6) . ?
S2 Fe1 2.2336(15) . ?
Fe1 C3 2.090(6) . ?
Fe1 C2 2.091(6) . ?
Fe1 C4 2.126(6) . ?
Fe1 C1 2.132(6) . ?
Fe1 C5 2.171(6) . ?
Fe1 S1 2.2338(16) . ?
Fe1 S3 2.2531(16) . ?
S1 C22 1.826(6) . ?
S3 C26 1.811(6) . ?
S3 C25 1.822(6) . ?
S4 C21 1.827(6) . ?
S6 C28 1.809(7) . ?
S6 C27 1.811(6) . ?
C19 C14 1.520(11) . ?
C14 C13 1.415(8) . ?
C14 C15 1.417(8) . ?
C5 C1 1.398(9) . ?
C5 C4 1.400(8) . ?
C5 C10 1.489(11) . ?
C15 C11 1.422(9) . ?
C15 C20 1.505(10) . ?
C4 C3 1.423(9) . ?
C4 C9 1.505(10) . ?
C12 C13 1.427(9) . ?
C12 C11 1.429(10) . ?
C12 C17 1.504(8) . ?
C13 C18 1.500(10) . ?
C3 C2 1.422(10) . ?
C3 C8 1.509(8) . ?
C2 C1 1.419(9) . ?
C2 C7 1.504(8) . ?
C11 C16 1.483(8) . ?
C1 C6 1.508(9) . ?
P1 F1 1.548(5) . ?
P1 F3 1.567(5) . ?
P1 F4 1.571(5) . ?
P1 F5 1.584(5) . ?
P1 F6 1.586(5) . ?
P1 F2 1.586(5) . ?
P2 F8 1.559(5) . ?
P2 F10 1.568(5) . ?
P2 F9 1.569(5) . ?
P2 F11 1.572(5) . ?
P2 F12 1.584(5) . ?
P2 F7 1.593(5) . ?
C28 C24 1.508(8) . ?
C27 C21 1.507(8) . ?
C26 C23 1.503(8) . ?
C25 C22 1.502(8) . ?
C49 N4 1.116(9) . ?
C49 C48 1.390(13) . ?
C45 N3 1.105(11) . ?
C45 C44 1.422(13) . ?
C41 N1 1.105(11) . ?
C41 C40 1.447(13) . ?
C43 C42 1.504(13) . ?
C42 N2 1.107(10) . ?

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
S5 Pd1 S2 90.45(5) . . ?
S5 Pd1 S1 179.91(6) . . ?
S2 Pd1 S1 89.64(4) . . ?
S5 Pd1 S4 89.63(4) . . ?
S2 Pd1 S4 179.91(8) . . ?
S1 Pd1 S4 90.29(5) . . ?
S5 Pd1 Fe2 47.55(4) . . ?
S2 Pd1 Fe2 132.57(4) . . ?
S1 Pd1 Fe2 132.37(4) . . ?
S4 Pd1 Fe2 47.47(4) . . ?
S5 Pd1 Fe1 132.55(4) . . ?
S2 Pd1 Fe1 47.52(4) . . ?
S1 Pd1 Fe1 47.52(4) . . ?
S4 Pd1 Fe1 132.44(4) . . ?
Fe2 Pd1 Fe1 179.89(3) . . ?
C11 Fe2 C12 39.9(3) . . ?
C11 Fe2 C13 66.3(2) . . ?
C12 Fe2 C13 39.4(2) . . ?
C11 Fe2 C15 39.3(2) . . ?
C12 Fe2 C15 65.8(2) . . ?
C13 Fe2 C15 65.1(2) . . ?
C11 Fe2 C14 65.2(2) . . ?
C12 Fe2 C14 64.9(2) . . ?
C13 Fe2 C14 38.3(2) . . ?
C15 Fe2 C14 38.3(2) . . ?
C11 Fe2 S4 123.1(2) . . ?
C12 Fe2 S4 92.33(18) . . ?
C13 Fe2 S4 97.35(17) . . ?
C15 Fe2 S4 158.05(18) . . ?
C14 Fe2 S4 131.98(17) . . ?
C11 Fe2 S5 91.89(18) . . ?
C12 Fe2 S5 122.82(19) . . ?
C13 Fe2 S5 158.15(17) . . ?
C15 Fe2 S5 97.42(17) . . ?
C14 Fe2 S5 132.05(17) . . ?
S4 Fe2 S5 95.96(5) . . ?
C11 Fe2 S6 146.83(19) . . ?
C12 Fe2 S6 147.04(18) . . ?
C13 Fe2 S6 107.70(18) . . ?
C15 Fe2 S6 107.72(17) . . ?
C14 Fe2 S6 89.73(16) . . ?
S4 Fe2 S6 89.67(6) . . ?
S5 Fe2 S6 89.60(6) . . ?
C11 Fe2 Pd1 96.96(17) . . ?
C12 Fe2 Pd1 97.13(17) . . ?
C13 Fe2 Pd1 129.83(17) . . ?
C15 Fe2 Pd1 129.79(17) . . ?
C14 Fe2 Pd1 160.84(16) . . ?
S4 Fe2 Pd1 51.04(4) . . ?
S5 Fe2 Pd1 50.99(4) . . ?
S6 Fe2 Pd1 109.43(5) . . ?
C24 S5 Fe2 105.33(19) . . ?
C24 S5 Pd1 103.85(19) . . ?
Fe2 S5 Pd1 81.46(5) . . ?
C23 S2 Fe1 105.10(19) . . ?
C23 S2 Pd1 103.8(2) . . ?
Fe1 S2 Pd1 81.53(5) . . ?
C3 Fe1 C2 39.8(3) . . ?
C3 Fe1 C4 39.4(2) . . ?
C2 Fe1 C4 65.8(2) . . ?
C3 Fe1 C1 65.8(2) . . ?
C2 Fe1 C1 39.3(2) . . ?
C4 Fe1 C1 64.5(2) . . ?
C3 Fe1 C5 64.9(2) . . ?
C2 Fe1 C5 64.7(2) . . ?
C4 Fe1 C5 38.0(2) . . ?
C1 Fe1 C5 37.9(2) . . ?
C3 Fe1 S2 122.77(19) . . ?
C2 Fe1 S2 92.01(17) . . ?
C4 Fe1 S2 157.76(18) . . ?
C1 Fe1 S2 97.46(17) . . ?
C5 Fe1 S2 131.75(16) . . ?
C3 Fe1 S1 92.34(19) . . ?
C2 Fe1 S1 123.0(2) . . ?
C4 Fe1 S1 97.94(17) . . ?
C1 Fe1 S1 158.04(18) . . ?
C5 Fe1 S1 132.40(16) . . ?
S2 Fe1 S1 95.85(5) . . ?
C3 Fe1 S3 146.97(19) . . ?
C2 Fe1 S3 146.80(19) . . ?
C4 Fe1 S3 107.67(18) . . ?
C1 Fe1 S3 107.68(18) . . ?
C5 Fe1 S3 89.87(17) . . ?
S2 Fe1 S3 89.72(6) . . ?
S1 Fe1 S3 89.73(6) . . ?
C3 Fe1 Pd1 97.09(17) . . ?
C2 Fe1 Pd1 97.03(17) . . ?
C4 Fe1 Pd1 130.14(17) . . ?
C1 Fe1 Pd1 129.79(17) . . ?
C5 Fe1 Pd1 160.60(16) . . ?
S2 Fe1 Pd1 50.95(4) . . ?
S1 Fe1 Pd1 50.96(4) . . ?
S3 Fe1 Pd1 109.53(5) . . ?
C22 S1 Fe1 105.00(19) . . ?
C22 S1 Pd1 103.6(2) . . ?
Fe1 S1 Pd1 81.52(5) . . ?
C26 S3 C25 103.9(3) . . ?
C26 S3 Fe1 104.6(2) . . ?
C25 S3 Fe1 104.5(2) . . ?
C21 S4 Fe2 105.45(19) . . ?
C21 S4 Pd1 103.4(2) . . ?
Fe2 S4 Pd1 81.49(5) . . ?
C28 S6 C27 103.9(3) . . ?
C28 S6 Fe2 104.7(2) . . ?
C27 S6 Fe2 104.5(2) . . ?
C13 C14 C15 108.4(5) . . ?
C13 C14 C19 125.8(7) . . ?
C15 C14 C19 125.8(7) . . ?
C13 C14 Fe2 69.0(3) . . ?
C15 C14 Fe2 69.2(3) . . ?
C19 C14 Fe2 127.7(6) . . ?
C1 C5 C4 108.7(5) . . ?
C1 C5 C10 125.9(7) . . ?
C4 C5 C10 125.1(7) . . ?
C1 C5 Fe1 69.5(3) . . ?
C4 C5 Fe1 69.2(3) . . ?
C10 C5 Fe1 132.4(5) . . ?
C14 C15 C11 108.3(5) . . ?
C14 C15 C20 125.0(6) . . ?
C11 C15 C20 126.6(7) . . ?
C14 C15 Fe2 72.5(3) . . ?
C11 C15 Fe2 68.6(3) . . ?
C20 C15 Fe2 126.7(5) . . ?
C5 C4 C3 108.2(5) . . ?
C5 C4 C9 126.4(7) . . ?
C3 C4 C9 125.2(6) . . ?
C5 C4 Fe1 72.8(3) . . ?
C3 C4 Fe1 68.9(3) . . ?
C9 C4 Fe1 128.2(6) . . ?
C13 C12 C11 108.0(5) . . ?
C13 C12 C17 125.3(6) . . ?
C11 C12 C17 126.5(6) . . ?
C13 C12 Fe2 71.7(3) . . ?
C11 C12 Fe2 69.9(4) . . ?
C17 C12 Fe2 128.6(5) . . ?
C14 C13 C12 107.8(5) . . ?
C14 C13 C18 124.3(6) . . ?
C12 C13 C18 127.8(7) . . ?
C14 C13 Fe2 72.7(3) . . ?
C12 C13 Fe2 68.9(3) . . ?
C18 C13 Fe2 127.5(6) . . ?
C2 C3 C4 107.3(5) . . ?
C2 C3 C8 126.5(6) . . ?
C4 C3 C8 125.8(6) . . ?
C2 C3 Fe1 70.2(3) . . ?
C4 C3 Fe1 71.7(3) . . ?
C8 C3 Fe1 129.0(5) . . ?
C1 C2 C3 107.6(5) . . ?
C1 C2 C7 125.6(6) . . ?
C3 C2 C7 126.4(6) . . ?
C1 C2 Fe1 71.9(3) . . ?
C3 C2 Fe1 70.1(4) . . ?
C7 C2 Fe1 129.1(4) . . ?
C15 C11 C12 107.5(5) . . ?
C15 C11 C16 126.6(6) . . ?
C12 C11 C16 125.6(6) . . ?
C15 C11 Fe2 72.1(3) . . ?
C12 C11 Fe2 70.2(4) . . ?
C16 C11 Fe2 128.8(5) . . ?
C5 C1 C2 108.3(5) . . ?
C5 C1 C6 127.4(7) . . ?
C2 C1 C6 124.1(7) . . ?
C5 C1 Fe1 72.6(3) . . ?
C2 C1 Fe1 68.8(3) . . ?
C6 C1 Fe1 128.6(5) . . ?
F1 P1 F3 89.5(4) . . ?
F1 P1 F4 179.2(4) . . ?
F3 P1 F4 91.3(3) . . ?
F1 P1 F5 90.5(4) . . ?
F3 P1 F5 90.6(3) . . ?
F4 P1 F5 89.7(3) . . ?
F1 P1 F6 90.8(4) . . ?
F3 P1 F6 179.3(3) . . ?
F4 P1 F6 88.4(3) . . ?
F5 P1 F6 88.8(3) . . ?
F1 P1 F2 89.6(4) . . ?
F3 P1 F2 90.5(3) . . ?
F4 P1 F2 90.2(3) . . ?
F5 P1 F2 178.9(3) . . ?
F6 P1 F2 90.2(3) . . ?
F8 P2 F10 179.1(4) . . ?
F8 P2 F9 90.1(4) . . ?
F10 P2 F9 90.8(3) . . ?
F8 P2 F11 90.6(4) . . ?
F10 P2 F11 89.3(3) . . ?
F9 P2 F11 90.5(3) . . ?
F8 P2 F12 90.6(4) . . ?
F10 P2 F12 88.6(3) . . ?
F9 P2 F12 179.1(3) . . ?
F11 P2 F12 88.9(3) . . ?
F8 P2 F7 89.7(4) . . ?
F10 P2 F7 90.3(3) . . ?
F9 P2 F7 90.5(3) . . ?
F11 P2 F7 178.9(3) . . ?
F12 P2 F7 90.1(3) . . ?
C24 C28 S6 113.9(4) . . ?
C21 C27 S6 114.2(4) . . ?
C23 C26 S3 114.0(4) . . ?
C22 C25 S3 113.3(4) . . ?
C28 C24 S5 110.7(4) . . ?
C26 C23 S2 110.7(4) . . ?
C25 C22 S1 111.1(4) . . ?
C27 C21 S4 110.4(4) . . ?
N4 C49 C48 178.8(10) . . ?
N3 C45 C44 179.2(11) . . ?
N1 C41 C40 178.0(12) . . ?
N2 C42 C43 178.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1414703'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H38 Au F6 Fe P2 S3'
_chemical_formula_weight         947.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 '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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.9715(3)
_cell_length_b                   13.7519(4)
_cell_length_c                   20.3281(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3626.18(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868
_exptl_absorpt_coefficient_mu    4.755
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2585
_exptl_absorpt_correction_T_max  0.4986
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         "sealed tube'"
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19663
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6356
_reflns_number_gt                5456
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0243P)²+2.6005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.995(7)
_refine_ls_number_reflns         6356
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.00765(7) 1.02114(5) 0.98633(4) 0.04193(17) Uani 1 1 d . . .
Au1 Au -0.00054(2) 0.985534(13) 1.150260(9) 0.04485(8) Uani 1 1 d . . .
P2 P 0.02647(14) 0.58638(16) 0.88076(12) 0.0748(6) Uani 1 1 d . . .
P1 P 0.00421(16) 1.07571(9) 1.24320(6) 0.0427(3) Uani 1 1 d . . .
C1 C 0.11002(10) 1.13386(8) 0.96975(5) 0.067(2) Uani 1 1 d G . .
C2 C 0.16593(8) 1.05296(8) 0.99499(5) 0.0635(19) Uani 1 1 d G . .
C3 C 0.15696(8) 0.97519(8) 0.94908(5) 0.0530(16) Uani 1 1 d G . .
C4 C 0.09544(10) 1.00801(8) 0.89547(5) 0.0657(19) Uani 1 1 d G . .
C5 C 0.06644(10) 1.10608(8) 0.90825(5) 0.072(2) Uani 1 1 d G . .
C6 C 0.10872(12) 1.23692(8) 0.99862(6) 0.121(4) Uani 1 1 d G . .
H6A H 0.1663 1.2730 0.9818 0.182 Uiso 1 1 calc R . .
H6B H 0.1133 1.2333 1.0457 0.182 Uiso 1 1 calc R . .
H6C H 0.0457 1.2689 0.9864 0.182 Uiso 1 1 calc R . .
C7 C 0.22852(8) 1.05408(9) 1.05757(6) 0.091(3) Uani 1 1 d G . .
H7A H 0.2986 1.0709 1.0476 0.136 Uiso 1 1 calc R . .
H7B H 0.2265 0.9909 1.0776 0.136 Uiso 1 1 calc R . .
H7C H 0.2002 1.1012 1.0874 0.136 Uiso 1 1 calc R . .
C8 C 0.20898(9) 0.87586(10) 0.95396(6) 0.098(3) Uani 1 1 d G . .
H8A H 0.2750 0.8783 0.9326 0.148 Uiso 1 1 calc R . .
H8B H 0.1666 0.8278 0.9329 0.148 Uiso 1 1 calc R . .
H8C H 0.2181 0.8590 0.9994 0.148 Uiso 1 1 calc R . .
C9 C 0.07121(11) 0.95035(10) 0.83511(6) 0.109(3) Uani 1 1 d G . .
H9A H 0.1249 0.9594 0.8032 0.163 Uiso 1 1 calc R . .
H9B H 0.0068 0.9720 0.8170 0.163 Uiso 1 1 calc R . .
H9C H 0.0663 0.8827 0.8463 0.163 Uiso 1 1 calc R . .
C10 C 0.00669(13) 1.17143(9) 0.86294(6) 0.126(4) Uani 1 1 d G . .
H10A H 0.0529 1.2012 0.8320 0.190 Uiso 1 1 calc R . .
H10B H -0.0272 1.2210 0.8882 0.190 Uiso 1 1 calc R . .
H10C H -0.0439 1.1339 0.8396 0.190 Uiso 1 1 calc R . .
C11 C -0.30364(11) 1.13828(12) 1.24789(8) 0.075(2) Uani 1 1 d G . .
H11A H -0.3641 1.1137 1.2298 0.090 Uiso 1 1 calc R . .
C12 C -0.30661(13) 1.21715(14) 1.28912(9) 0.080(2) Uani 1 1 d G . .
H12A H -0.3697 1.2471 1.2972 0.096 Uiso 1 1 calc R . .
C13 C -0.21839(14) 1.25414(13) 1.31942(9) 0.072(2) Uani 1 1 d G . .
H13A H -0.2225 1.3063 1.3484 0.086 Uiso 1 1 calc R . .
C14 C -0.20813(10) 1.09506(10) 1.23335(6) 0.0575(17) Uani 1 1 d G . .
H14A H -0.2043 1.0427 1.2045 0.069 Uiso 1 1 calc R . .
C15 C -0.12519(13) 1.21118(11) 1.30514(7) 0.0568(18) Uani 1 1 d G . .
H15A H -0.0655 1.2359 1.3242 0.068 Uiso 1 1 calc R . .
C16 C -0.11783(11) 1.13224(10) 1.26325(6) 0.0451(14) Uani 1 1 d G . .
C21 C 0.23975(14) 1.26623(13) 1.27740(9) 0.124(4) Uani 1 1 d G . .
H21A H 0.2916 1.2744 1.3085 0.149 Uiso 1 1 calc R . .
C22 C 0.17050(12) 1.18996(11) 1.28249(8) 0.102(3) Uani 1 1 d G . .
H22A H 0.1762 1.1468 1.3175 0.123 Uiso 1 1 calc R . .
C23 C 0.23018(14) 1.33022(12) 1.22499(9) 0.080(2) Uani 1 1 d G . .
H23A H 0.2777 1.3800 1.2189 0.096 Uiso 1 1 calc R . .
C24 C 0.09366(11) 1.17658(9) 1.23703(6) 0.0463(14) Uani 1 1 d G . .
C25 C 0.14890(13) 1.31858(10) 1.18214(8) 0.083(2) Uani 1 1 d G . .
H25A H 0.1392 1.3636 1.1485 0.100 Uiso 1 1 calc R . .
C26 C 0.08297(11) 1.24306(9) 1.18802(7) 0.070(2) Uani 1 1 d G . .
H26A H 0.0293 1.2364 1.1580 0.084 Uiso 1 1 calc R . .
C31 C 0.11868(13) 0.93285(11) 1.30140(6) 0.0642(18) Uani 1 1 d G . .
H31A H 0.1445 0.9238 1.2592 0.077 Uiso 1 1 calc R . .
C32 C 0.00908(15) 1.02007(12) 1.37672(7) 0.0576(14) Uani 1 1 d G . .
H32A H -0.0379 1.0698 1.3847 0.069 Uiso 1 1 calc R . .
C33 C 0.11381(18) 0.88730(14) 1.41595(8) 0.072(2) Uani 1 1 d G . .
H33A H 0.1349 0.8469 1.4501 0.086 Uiso 1 1 calc R . .
C34 C 0.15362(16) 0.87356(13) 1.35325(7) 0.074(2) Uani 1 1 d G . .
H34A H 0.2028 0.8257 1.3456 0.089 Uiso 1 1 calc R . .
C35 C 0.04269(17) 0.96097(14) 1.42834(8) 0.073(2) Uani 1 1 d G . .
H35A H 0.0177 0.9708 1.4707 0.088 Uiso 1 1 calc R . .
C36 C 0.04629(12) 1.00431(10) 1.31299(6) 0.0471(14) Uani 1 1 d G . .
C41 C -0.13737(8) 0.82916(7) 0.97024(5) 0.081(2) Uani 1 1 d G . .
H41A H -0.2058 0.8029 0.9627 0.097 Uiso 1 1 calc R . .
H41B H -0.0884 0.7892 0.9463 0.097 Uiso 1 1 calc R . .
C42 C -0.11219(8) 0.82504(7) 1.04533(5) 0.0665(19) Uani 1 1 d G . .
H42A H -0.1061 0.7581 1.0599 0.080 Uiso 1 1 calc R . .
H42B H -0.1663 0.8564 1.0706 0.080 Uiso 1 1 calc R . .
C43 C -0.21404(7) 1.05418(8) 1.04599(5) 0.076(2) Uani 1 1 d G . .
H43A H -0.2044 1.0011 1.0768 0.091 Uiso 1 1 calc R . .
H43B H -0.2688 1.0957 1.0624 0.091 Uiso 1 1 calc R . .
C44 C -0.24268(8) 1.01436(9) 0.97876(6) 0.088(3) Uani 1 1 d G . .
H44A H -0.2663 1.0672 0.9510 0.106 Uiso 1 1 calc R . .
H44B H -0.2988 0.9682 0.9834 0.106 Uiso 1 1 calc R . .
S2 S -0.09543(8) 1.12345(7) 1.03803(5) 0.0667(5) Uani 1 1 d G . .
S3 S -0.13167(8) 0.95369(7) 0.93929(5) 0.0675(5) Uani 1 1 d G . .
S1 S 0.01215(7) 0.89019(6) 1.05649(4) 0.0452(3) Uani 1 1 d G . .
F1 F -0.01379(16) 0.56247(12) 0.81569(9) 0.327(8) Uani 1 1 d G . .
F2 F -0.07938(14) 0.60846(10) 0.90947(7) 0.194(4) Uani 1 1 d G . .
F3 F 0.07461(13) 0.61896(10) 0.94360(7) 0.255(6) Uani 1 1 d G . .
F4 F 0.13403(16) 0.56975(12) 0.85683(9) 0.241(6) Uani 1 1 d G . .
F5 F 0.02822(13) 0.69526(10) 0.85730(7) 0.139(2) Uani 1 1 d G . .
F6 F 0.02747(18) 0.48054(12) 0.90783(9) 0.137(2) Uani 1 1 d G . .


_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 C1 2.0688(13) . ?
Fe1 C2 2.1067(14) . ?
Fe1 C5 2.1131(13) . ?
Fe1 C3 2.1734(13) . ?
Fe1 C4 2.1774(13) . ?
Fe1 S2 2.2072(12) . ?
Fe1 S3 2.2450(13) . ?
Fe1 S1 2.2978(10) . ?
Au1 P1 2.2607(12) . ?
Au1 S1 2.3195 . ?
P2 F1 1.460(3) . ?
P2 F3 1.491(3) . ?
P2 F4 1.495(3) . ?
P2 F2 1.522(3) . ?
P2 F6 1.556(3) . ?
P2 F5 1.572(3) . ?
P1 C24 1.813(2) . ?
P1 C36 1.8097(19) . ?
P1 C16 1.810(2) . ?
C1 C2 1.4236 . ?
C1 C5 1.4243 . ?
C1 C6 1.5341 . ?
C2 C3 1.4242 . ?
C2 C7 1.5093 . ?
C3 C4 1.4242 . ?
C3 C8 1.5267 . ?
C4 C5 1.4240 . ?
C4 C9 1.4942 . ?
C5 C10 1.5022 . ?
C11 C12 1.3713 . ?
C11 C14 1.4054 . ?
C12 C13 1.3955 . ?
C13 C15 1.3765 . ?
C14 C16 1.4152 . ?
C15 C16 1.3831 . ?
C21 C22 1.3848 . ?
C21 C23 1.3874 . ?
C22 C24 1.3714 . ?
C23 C25 1.3768 . ?
C24 C26 1.3593 . ?
C25 C26 1.3506 . ?
C31 C36 1.3794 . ?
C31 C34 1.4076 . ?
C32 C35 1.3971 . ?
C32 C36 1.3993 . ?
C33 C34 1.3880 . ?
C33 C35 1.3933 . ?
C41 C42 1.5620 . ?
C41 S3 1.8260 . ?
C42 S1 1.8589 . ?
C43 C44 1.5184 . ?
C43 S2 1.8168 . ?
C44 S3 1.8474 . ?

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
C1 Fe1 C2 39.9 . . ?
C1 Fe1 C5 39.8 . . ?
C2 Fe1 C5 66.2 . . ?
C1 Fe1 C3 65.7 . . ?
C2 Fe1 C3 38.8 . . ?
C5 Fe1 C3 65.0 . . ?
C1 Fe1 C4 65.7 . . ?
C2 Fe1 C4 65.1 . . ?
C5 Fe1 C4 38.7 . . ?
C3 Fe1 C4 38.2 . . ?
C1 Fe1 S2 89.4 . . ?
C2 Fe1 S2 114.72(5) . . ?
C5 Fe1 S2 102.9 . . ?
C3 Fe1 S2 153.00(6) . . ?
C4 Fe1 S2 140.68(5) . . ?
C1 Fe1 S3 139.19(6) . . ?
C2 Fe1 S3 154.95(6) . . ?
C5 Fe1 S3 101.5 . . ?
C3 Fe1 S3 116.7 . . ?
C4 Fe1 S3 91.5 . . ?
S2 Fe1 S3 88.8 . . ?
C1 Fe1 S1 132.22(6) . . ?
C2 Fe1 S1 94.9 . . ?
C5 Fe1 S1 152.90(6) . . ?
C3 Fe1 S1 88.0 . . ?
C4 Fe1 S1 116.6 . . ?
S2 Fe1 S1 102.7 . . ?
S3 Fe1 S1 87.8 . . ?
P1 Au1 S1 174.23(6) . . ?
F1 P2 F3 173.8(2) . . ?
F1 P2 F4 90.25(15) . . ?
F3 P2 F4 86.21(15) . . ?
F1 P2 F2 93.99(16) . . ?
F3 P2 F2 89.40(15) . . ?
F4 P2 F2 175.4(2) . . ?
F1 P2 F6 96.47(16) . . ?
F3 P2 F6 88.55(14) . . ?
F4 P2 F6 87.95(13) . . ?
F2 P2 F6 93.36(15) . . ?
F1 P2 F5 86.83(14) . . ?
F3 P2 F5 88.15(15) . . ?
F4 P2 F5 91.92(15) . . ?
F2 P2 F5 86.53(13) . . ?
F6 P2 F5 176.7(2) . . ?
C24 P1 C36 106.04(11) . . ?
C24 P1 C16 104.28(8) . . ?
C36 P1 C16 108.68(10) . . ?
C24 P1 Au1 112.30(8) . . ?
C36 P1 Au1 111.46(7) . . ?
C16 P1 Au1 113.58(10) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 126.1 . . ?
C5 C1 C6 125.4 . . ?
C2 C1 Fe1 71.5 . . ?
C5 C1 Fe1 71.8 . . ?
C6 C1 Fe1 128.5 . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 124.7 . . ?
C3 C2 C7 127.2 . . ?
C1 C2 Fe1 68.6 . . ?
C3 C2 Fe1 73.1 . . ?
C7 C2 Fe1 126.6 . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 125.5 . . ?
C2 C3 C8 126.4 . . ?
C4 C3 Fe1 71.0 . . ?
C2 C3 Fe1 68.1 . . ?
C8 C3 Fe1 129.2 . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C9 126.6 . . ?
C3 C4 C9 125.3 . . ?
C5 C4 Fe1 68.2 . . ?
C3 C4 Fe1 70.7 . . ?
C9 C4 Fe1 129.1 . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C10 126.2 . . ?
C1 C5 C10 125.6 . . ?
C4 C5 Fe1 73.1 . . ?
C1 C5 Fe1 68.4 . . ?
C10 C5 Fe1 127.2 . . ?
C12 C11 C14 119.2 . . ?
C11 C12 C13 122.3 . . ?
C15 C13 C12 118.1 . . ?
C11 C14 C16 119.1 . . ?
C13 C15 C16 121.8 . . ?
C15 C16 C14 119.4 . . ?
C15 C16 P1 122.42(6) . . ?
C14 C16 P1 118.16(6) . . ?
C22 C21 C23 118.7 . . ?
C24 C22 C21 121.5 . . ?
C25 C23 C21 118.7 . . ?
C26 C24 C22 118.5 . . ?
C26 C24 P1 120.00(6) . . ?
C22 C24 P1 121.41(6) . . ?
C26 C25 C23 121.2 . . ?
C25 C26 C24 121.2 . . ?
C36 C31 C34 120.3 . . ?
C35 C32 C36 119.8 . . ?
C34 C33 C35 120.8 . . ?
C33 C34 C31 119.3 . . ?
C33 C35 C32 119.6 . . ?
C31 C36 C32 120.2 . . ?
C31 C36 P1 117.25(6) . . ?
C32 C36 P1 122.53(6) . . ?
C42 C41 S3 111.2 . . ?
C41 C42 S1 106.4 . . ?
C44 C43 S2 108.4 . . ?
C43 C44 S3 111.3 . . ?
C43 S2 Fe1 102.8 . . ?
C41 S3 C44 104.0 . . ?
C41 S3 Fe1 105.9 . . ?
C44 S3 Fe1 104.8 . . ?
C42 S1 Fe1 106.3 . . ?
C42 S1 Au1 108.1 . . ?
Fe1 S1 Au1 93.74(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1414699'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Cl F Fe Ni P S'
_chemical_formula_weight         245.06

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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   39.3157(14)
_cell_length_b                   11.8932(5)
_cell_length_c                   18.1269(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5325(13)
_cell_angle_gamma                90.00
_cell_volume                     8467.7(5)
_cell_formula_units_Z            60
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7080
_exptl_absorpt_coefficient_mu    6.904
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            134599
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14898
_reflns_number_gt                13011
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1322P)²+90.4089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14898
_refine_ls_number_parameters     937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.1338
_refine_ls_wR_factor_ref         0.3922
_refine_ls_wR_factor_gt          0.3841
_refine_ls_goodness_of_fit_ref   1.897
_refine_ls_restrained_S_all      1.897
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe4 Fe 0.18269(4) 0.31275(13) 0.30553(9) 0.0127(4) Uani 1 1 d . A .
Fe1 Fe 0.31276(4) 0.69155(14) 0.72351(9) 0.0149(4) Uani 1 1 d . . .
Fe3 Fe 0.08880(4) 0.07600(14) 0.18732(9) 0.0131(4) Uani 1 1 d . A .
Fe2 Fe 0.41356(4) 0.93167(14) 0.80032(9) 0.0150(4) Uani 1 1 d . . .
Ni1 Ni 0.35882(4) 0.83992(12) 0.75021(8) 0.0143(4) Uani 1 1 d . . .
Ni2 Ni 0.14140(4) 0.15898(12) 0.25436(8) 0.0133(4) Uani 1 1 d . A .
S5 S 0.39358(7) 0.9363(3) 0.68407(16) 0.0196(6) Uani 1 1 d . . .
S8 S 0.12869(7) 0.1725(2) 0.13314(15) 0.0153(6) Uani 1 1 d . A .
S1 S 0.36753(7) 0.6651(2) 0.71298(17) 0.0189(6) Uani 1 1 d . . .
S4 S 0.37101(7) 0.8805(3) 0.86910(15) 0.0175(6) Uani 1 1 d . . .
S9 S 0.11061(8) -0.0818(3) 0.14183(17) 0.0206(7) Uani 1 1 d . . .
S7 S 0.10977(7) 0.0249(3) 0.29821(16) 0.0172(6) Uani 1 1 d . . .
S12 S 0.18989(8) 0.2562(3) 0.42264(15) 0.0197(6) Uani 1 1 d . A .
S2 S 0.30459(7) 0.8774(2) 0.73110(16) 0.0177(6) Uani 1 1 d . . .
S10 S 0.12763(7) 0.3098(3) 0.31804(16) 0.0171(6) Uani 1 1 d . . .
S11 S 0.19700(7) 0.1389(2) 0.26978(16) 0.0153(6) Uani 1 1 d . . .
S3 S 0.30632(9) 0.7071(3) 0.60116(17) 0.0252(7) Uani 1 1 d . . .
S6 S 0.39739(8) 1.1101(3) 0.8096(2) 0.0267(7) Uani 1 1 d . . .
P1 P 0.30584(8) 0.2302(3) 0.52057(18) 0.0227(7) Uani 1 1 d . . .
P3 P 0.43939(9) 1.3771(3) 0.6348(2) 0.0283(8) Uani 1 1 d . . .
F3 F 0.3012(2) 0.2514(8) 0.4331(4) 0.039(2) Uani 1 1 d . . .
F6 F 0.3101(2) 0.2091(7) 0.6081(4) 0.037(2) Uani 1 1 d . . .
F5 F 0.2677(2) 0.2691(9) 0.5306(5) 0.044(2) Uani 1 1 d . . .
C14 C 0.2043(3) 0.3855(10) 0.2118(7) 0.018(2) Uani 1 1 d . . .
C25 C 0.2187(3) 0.1345(11) 0.4175(7) 0.023(3) Uani 1 1 d . . .
C18 C 0.2636(3) 0.3202(12) 0.2644(8) 0.030(3) Uani 1 1 d . . .
C4 C 0.0497(3) 0.1323(12) 0.1102(7) 0.025(3) Uani 1 1 d . . .
C6 C 0.0413(3) 0.1972(12) 0.3125(7) 0.027(3) Uani 1 1 d . . .
C43 C 0.4648(3) 0.9582(11) 0.7787(7) 0.020(3) Uani 1 1 d . . .
C13 C 0.2304(3) 0.3788(10) 0.2681(7) 0.017(2) Uani 1 1 d . A .
C35 C 0.3052(3) 0.5186(10) 0.7526(7) 0.020(3) Uani 1 1 d . . .
C58 C 0.3780(3) 1.0791(12) 0.6662(8) 0.029(3) Uani 1 1 d . . .
C47 C 0.4694(4) 1.0849(13) 0.8965(8) 0.034(3) Uani 1 1 d . . .
C53 C 0.3443(4) 0.6397(13) 0.5678(8) 0.034(3) Uani 1 1 d . . .
C28 C 0.1494(3) 0.1908(12) 0.4442(7) 0.024(3) Uani 1 1 d . . .
C44 C 0.4568(3) 0.8445(11) 0.7618(7) 0.020(3) Uani 1 1 d . . .
C56 C 0.3477(3) 1.0104(11) 0.8901(9) 0.031(3) Uani 1 1 d . . .
C37 C 0.2834(4) 0.7497(13) 0.8845(7) 0.034(3) Uani 1 1 d . . .
C34 C 0.2746(3) 0.5624(11) 0.7195(8) 0.027(3) Uani 1 1 d . . .
C19 C 0.2071(3) 0.3386(13) 0.1358(7) 0.028(3) Uani 1 1 d . A .
C57 C 0.3651(4) 1.1317(12) 0.7338(9) 0.032(3) Uani 1 1 d . . .
C31 C 0.3130(3) 0.5866(10) 0.8180(7) 0.021(3) Uani 1 1 d . . .
C33 C 0.2634(3) 0.6530(11) 0.7603(7) 0.022(3) Uani 1 1 d . . .
C54 C 0.3760(4) 0.6687(12) 0.6134(8) 0.031(3) Uani 1 1 d . . .
C27 C 0.1213(3) 0.2674(13) 0.4133(7) 0.028(3) Uani 1 1 d . A .
C40 C 0.3253(4) 0.4187(11) 0.7315(9) 0.035(3) Uani 1 1 d . . .
C20 C 0.1467(3) 0.4918(11) 0.1923(8) 0.028(3) Uani 1 1 d . . .
C17 C 0.2396(4) 0.4655(13) 0.4011(8) 0.033(3) Uani 1 1 d . . .
C52 C 0.2949(4) 0.9226(12) 0.6361(8) 0.030(3) Uani 1 1 d . . .
C15 C 0.1775(3) 0.4555(11) 0.2363(7) 0.021(3) Uani 1 1 d . A .
C10 C 0.0595(3) 0.3330(11) 0.1649(8) 0.027(3) Uani 1 1 d . . .
C50 C 0.4385(3) 0.6721(12) 0.8408(8) 0.031(3) Uani 1 1 d . . .
C11 C 0.1867(3) 0.4900(9) 0.3099(7) 0.021(3) Uani 1 1 d . . .
C39 C 0.2570(4) 0.5141(14) 0.6511(8) 0.039(4) Uani 1 1 d . . .
C41 C 0.4495(3) 0.8767(12) 0.8866(8) 0.026(3) Uani 1 1 d . . .
C5 C 0.0531(3) 0.2099(10) 0.1729(7) 0.017(2) Uani 1 1 d . A .
C26 C 0.2072(3) 0.0585(11) 0.3539(7) 0.025(3) Uani 1 1 d . A .
C3 C 0.0400(3) 0.0261(11) 0.1378(7) 0.021(3) Uani 1 1 d . A .
C8 C 0.0314(4) -0.0772(13) 0.0923(8) 0.034(3) Uani 1 1 d . . .
C49 C 0.4621(4) 0.7856(12) 0.6907(8) 0.030(3) Uani 1 1 d . . .
C12 C 0.2195(3) 0.4440(11) 0.3300(7) 0.020(3) Uani 1 1 d . A .
C9 C 0.0519(4) 0.1651(15) 0.0311(8) 0.036(4) Uani 1 1 d . A .
C2 C 0.0380(3) 0.0360(11) 0.2152(7) 0.019(3) Uani 1 1 d . . .
C7 C 0.0266(4) -0.0544(12) 0.2666(9) 0.036(4) Uani 1 1 d . A .
C55 C 0.3710(4) 1.1126(13) 0.8891(9) 0.036(3) Uani 1 1 d . . .
C16 C 0.1671(4) 0.5684(12) 0.3573(8) 0.032(3) Uani 1 1 d . A .
C38 C 0.2315(3) 0.7197(13) 0.7477(9) 0.037(4) Uani 1 1 d . . .
C48 C 0.4783(3) 1.0419(12) 0.7238(9) 0.033(3) Uani 1 1 d . . .
C45 C 0.4467(3) 0.7918(11) 0.8277(7) 0.020(3) Uani 1 1 d . . .
C1 C 0.0455(3) 0.1484(11) 0.2370(6) 0.017(2) Uani 1 1 d . A .
C42 C 0.4609(3) 0.9774(11) 0.8550(8) 0.023(3) Uani 1 1 d . . .
C51 C 0.3142(4) 0.8565(12) 0.5819(7) 0.030(3) Uani 1 1 d . . .
C46 C 0.4451(4) 0.8535(15) 0.9669(8) 0.037(4) Uani 1 1 d . . .
C36 C 0.3418(4) 0.5639(13) 0.8745(8) 0.033(3) Uani 1 1 d . . .
C32 C 0.2869(3) 0.6699(11) 0.8226(7) 0.023(3) Uani 1 1 d . . .
C24 C 0.1554(3) 0.0696(11) 0.0865(7) 0.022(3) Uani 1 1 d . . .
C22 C 0.1302(3) -0.1138(11) 0.2894(9) 0.031(3) Uani 1 1 d . A .
C21 C 0.1168(8) -0.175(2) 0.2235(17) 0.034(7) Uani 0.50 1 d P A 1
C23' C 0.1355(6) -0.034(2) 0.0647(13) 0.019(5) Uani 0.50 1 d P A 1
C21' C 0.1435(6) -0.1263(19) 0.2070(14) 0.018(5) Uani 0.50 1 d P A 2
C23 C 0.1547(7) -0.045(3) 0.1272(17) 0.033(7) Uani 0.50 1 d P A 2
F4 F 0.2924(3) 0.1044(8) 0.5076(5) 0.050(3) Uani 1 1 d . . .
F2 F 0.3437(2) 0.1910(11) 0.5103(5) 0.061(3) Uani 1 1 d . . .
F1 F 0.3186(3) 0.3547(8) 0.5313(5) 0.055(3) Uani 1 1 d . . .
F14 F 0.4636(3) 1.3426(10) 0.7031(6) 0.058(3) Uani 1 1 d . . .
F17 F 0.4154(3) 1.4117(11) 0.5648(6) 0.065(3) Uani 1 1 d . . .
F15 F 0.4446(3) 1.5046(9) 0.6548(8) 0.077(4) Uani 1 1 d . . .
F18 F 0.4345(3) 1.2482(8) 0.6138(7) 0.062(3) Uani 1 1 d . . .
F16 F 0.4716(2) 1.3845(11) 0.5842(6) 0.057(3) Uani 1 1 d . . .
F13 F 0.4076(3) 1.3718(12) 0.6839(6) 0.070(4) Uani 1 1 d . . .
P4 P 0.05808(8) 0.6173(3) 0.35725(19) 0.0245(7) Uani 1 1 d . . .
P2 P 0.19494(10) 0.6724(3) 0.0154(2) 0.0351(9) Uani 1 1 d . . .
F11 F 0.1780(3) 0.5495(8) 0.0107(5) 0.050(2) Uani 1 1 d . . .
F8 F 0.2118(3) 0.7945(10) 0.0200(6) 0.068(3) Uani 1 1 d . . .
F10 F 0.2306(3) 0.6143(12) 0.0057(9) 0.086(4) Uani 1 1 d . . .
F7 F 0.1599(3) 0.7248(14) 0.0247(17) 0.182(13) Uani 1 1 d . . .
F12 F 0.1997(6) 0.6591(19) 0.1002(8) 0.161(11) Uani 1 1 d . . .
F21 F 0.0324(2) 0.6593(9) 0.2933(5) 0.048(2) Uani 1 1 d . . .
F20 F 0.0299(2) 0.6349(11) 0.4162(5) 0.057(3) Uani 1 1 d . . .
F22 F 0.0714(3) 0.7427(9) 0.3699(6) 0.057(3) Uani 1 1 d . . .
F24 F 0.0836(2) 0.5756(11) 0.4220(6) 0.063(3) Uani 1 1 d . . .
F23 F 0.0863(2) 0.5993(10) 0.2997(5) 0.055(3) Uani 1 1 d . . .
F19 F 0.0450(3) 0.4935(9) 0.3456(7) 0.068(3) Uani 1 1 d . . .
F9 F 0.1926(5) 0.6846(11) -0.0681(7) 0.114(7) Uani 1 1 d . . .


_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
Fe4 C11 2.115(11) . ?
Fe4 C14 2.118(12) . ?
Fe4 C15 2.116(12) . ?
Fe4 C12 2.162(12) . ?
Fe4 C13 2.170(11) . ?
Fe4 S10 2.186(3) . ?
Fe4 S12 2.233(3) . ?
Fe4 S11 2.246(3) . ?
Fe4 Ni2 2.590(2) . ?
Fe1 C32 2.117(12) . ?
Fe1 C31 2.120(12) . ?
Fe1 C33 2.130(11) . ?
Fe1 C34 2.147(13) . ?
Fe1 C35 2.147(12) . ?
Fe1 S1 2.193(3) . ?
Fe1 S3 2.229(3) . ?
Fe1 S2 2.238(3) . ?
Fe1 Ni1 2.559(2) . ?
Fe3 C5 2.131(12) . ?
Fe3 C2 2.134(11) . ?
Fe3 C4 2.139(12) . ?
Fe3 C1 2.142(11) . ?
Fe3 C3 2.166(11) . ?
Fe3 S8 2.209(3) . ?
Fe3 S7 2.223(3) . ?
Fe3 S9 2.237(3) . ?
Fe3 Ni2 2.551(2) . ?
Fe2 C43 2.092(12) . ?
Fe2 C44 2.136(12) . ?
Fe2 C42 2.141(12) . ?
Fe2 C45 2.157(12) . ?
Fe2 C41 2.161(13) . ?
Fe2 S5 2.217(3) . ?
Fe2 S4 2.215(3) . ?
Fe2 S6 2.223(4) . ?
Fe2 Ni1 2.544(2) . ?
Ni1 S5 2.182(3) . ?
Ni1 S2 2.191(3) . ?
Ni1 S1 2.217(3) . ?
Ni1 S4 2.240(3) . ?
Ni2 S7 2.193(3) . ?
Ni2 S11 2.205(3) . ?
Ni2 S10 2.214(3) . ?
Ni2 S8 2.238(3) . ?
S5 C58 1.830(14) . ?
S8 C24 1.842(12) . ?
S1 C54 1.851(13) . ?
S4 C56 1.845(13) . ?
S9 C21' 1.79(2) . ?
S9 C23 1.82(3) . ?
S9 C23' 1.83(3) . ?
S9 C21 1.86(3) . ?
S7 C22 1.844(13) . ?
S12 C25 1.844(14) . ?
S12 C28 1.828(13) . ?
S2 C52 1.828(13) . ?
S10 C27 1.827(13) . ?
S11 C26 1.829(12) . ?
S3 C53 1.821(15) . ?
S3 C51 1.839(14) . ?
S6 C55 1.813(15) . ?
S6 C57 1.846(15) . ?
P1 F1 1.573(9) . ?
P1 F2 1.577(10) . ?
P1 F5 1.587(9) . ?
P1 F4 1.601(10) . ?
P1 F6 1.608(8) . ?
P1 F3 1.608(8) . ?
P3 F15 1.570(11) . ?
P3 F13 1.566(10) . ?
P3 F18 1.590(10) . ?
P3 F16 1.597(10) . ?
P3 F17 1.601(10) . ?
P3 F14 1.582(10) . ?
C14 C13 1.418(17) . ?
C14 C15 1.428(17) . ?
C14 C19 1.495(18) . ?
C25 C26 1.519(18) . ?
C18 C13 1.482(17) . ?
C4 C3 1.42(2) . ?
C4 C5 1.466(18) . ?
C4 C9 1.492(18) . ?
C6 C1 1.502(16) . ?
C43 C42 1.416(18) . ?
C43 C44 1.419(18) . ?
C43 C48 1.521(18) . ?
C13 C12 1.444(17) . ?
C35 C34 1.422(19) . ?
C35 C31 1.457(18) . ?
C35 C40 1.487(18) . ?
C58 C57 1.48(2) . ?
C47 C42 1.513(19) . ?
C53 C54 1.51(2) . ?
C28 C27 1.52(2) . ?
C44 C45 1.421(18) . ?
C44 C49 1.489(17) . ?
C56 C55 1.52(2) . ?
C37 C32 1.482(19) . ?
C34 C33 1.39(2) . ?
C34 C39 1.506(19) . ?
C31 C32 1.431(18) . ?
C31 C36 1.514(19) . ?
C33 C32 1.442(18) . ?
C33 C38 1.495(18) . ?
C20 C15 1.483(17) . ?
C17 C12 1.503(18) . ?
C52 C51 1.49(2) . ?
C15 C11 1.428(18) . ?
C10 C5 1.495(18) . ?
C50 C45 1.481(19) . ?
C11 C12 1.433(17) . ?
C11 C16 1.503(17) . ?
C41 C42 1.41(2) . ?
C41 C45 1.470(19) . ?
C41 C46 1.499(19) . ?
C5 C1 1.416(17) . ?
C3 C2 1.414(18) . ?
C3 C8 1.508(18) . ?
C2 C1 1.421(18) . ?
C2 C7 1.504(17) . ?
C24 C23' 1.50(3) . ?
C24 C23 1.55(3) . ?
C22 C21 1.47(3) . ?
C22 C21' 1.61(3) . ?
C21' C23 1.81(4) . ?
P4 F19 1.570(11) . ?
P4 F23 1.571(9) . ?
P4 F24 1.590(9) . ?
P4 F20 1.587(9) . ?
P4 F22 1.594(10) . ?
P4 F21 1.584(9) . ?
P2 F7 1.527(13) . ?
P2 F9 1.520(13) . ?
P2 F12 1.548(15) . ?
P2 F10 1.580(13) . ?
P2 F8 1.596(11) . ?
P2 F11 1.607(10) . ?

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
C11 Fe4 C14 65.8(5) . . ?
C11 Fe4 C15 39.5(5) . . ?
C14 Fe4 C15 39.4(5) . . ?
C11 Fe4 C12 39.1(5) . . ?
C14 Fe4 C12 65.2(5) . . ?
C15 Fe4 C12 65.7(5) . . ?
C11 Fe4 C13 65.6(5) . . ?
C14 Fe4 C13 38.6(5) . . ?
C15 Fe4 C13 65.5(4) . . ?
C12 Fe4 C13 38.9(5) . . ?
C11 Fe4 S10 94.9(3) . . ?
C14 Fe4 S10 121.6(3) . . ?
C15 Fe4 S10 90.2(3) . . ?
C12 Fe4 S10 130.4(3) . . ?
C13 Fe4 S10 155.7(3) . . ?
C11 Fe4 S12 105.0(4) . . ?
C14 Fe4 S12 147.9(3) . . ?
C15 Fe4 S12 144.1(4) . . ?
C12 Fe4 S12 88.1(3) . . ?
C13 Fe4 S12 109.3(3) . . ?
S10 Fe4 S12 88.92(12) . . ?
C11 Fe4 S11 155.4(4) . . ?
C14 Fe4 S11 91.7(3) . . ?
C15 Fe4 S11 125.9(4) . . ?
C12 Fe4 S11 123.3(3) . . ?
C13 Fe4 S11 90.7(3) . . ?
S10 Fe4 S11 106.09(12) . . ?
S12 Fe4 S11 88.53(12) . . ?
C11 Fe4 Ni2 139.6(4) . . ?
C14 Fe4 Ni2 105.6(3) . . ?
C15 Fe4 Ni2 108.2(3) . . ?
C12 Fe4 Ni2 170.7(3) . . ?
C13 Fe4 Ni2 132.9(3) . . ?
S10 Fe4 Ni2 54.43(9) . . ?
S12 Fe4 Ni2 100.32(10) . . ?
S11 Fe4 Ni2 53.67(8) . . ?
C32 Fe1 C31 39.5(5) . . ?
C32 Fe1 C33 39.7(5) . . ?
C31 Fe1 C33 65.9(5) . . ?
C32 Fe1 C34 65.2(5) . . ?
C31 Fe1 C34 65.5(5) . . ?
C33 Fe1 C34 37.9(5) . . ?
C32 Fe1 C35 66.3(5) . . ?
C31 Fe1 C35 39.9(5) . . ?
C33 Fe1 C35 65.1(5) . . ?
C34 Fe1 C35 38.7(5) . . ?
C32 Fe1 S1 124.5(4) . . ?
C31 Fe1 S1 90.9(3) . . ?
C33 Fe1 S1 155.3(4) . . ?
C34 Fe1 S1 125.6(4) . . ?
C35 Fe1 S1 91.7(3) . . ?
C32 Fe1 S3 144.7(4) . . ?
C31 Fe1 S3 148.2(4) . . ?
C33 Fe1 S3 105.3(4) . . ?
C34 Fe1 S3 88.7(4) . . ?
C35 Fe1 S3 108.2(4) . . ?
S1 Fe1 S3 89.67(13) . . ?
C32 Fe1 S2 89.6(4) . . ?
C31 Fe1 S2 121.8(4) . . ?
C33 Fe1 S2 93.3(4) . . ?
C34 Fe1 S2 127.3(4) . . ?
C35 Fe1 S2 155.4(3) . . ?
S1 Fe1 S2 106.93(13) . . ?
S3 Fe1 S2 88.22(13) . . ?
C32 Fe1 Ni1 106.6(4) . . ?
C31 Fe1 Ni1 105.9(3) . . ?
C33 Fe1 Ni1 137.4(4) . . ?
C34 Fe1 Ni1 171.0(4) . . ?
C35 Fe1 Ni1 135.9(4) . . ?
S1 Fe1 Ni1 54.97(9) . . ?
S3 Fe1 Ni1 100.33(11) . . ?
S2 Fe1 Ni1 53.84(9) . . ?
C5 Fe3 C2 65.0(5) . . ?
C5 Fe3 C4 40.2(5) . . ?
C2 Fe3 C4 64.7(5) . . ?
C5 Fe3 C1 38.7(5) . . ?
C2 Fe3 C1 38.8(5) . . ?
C4 Fe3 C1 65.7(5) . . ?
C5 Fe3 C3 65.6(5) . . ?
C2 Fe3 C3 38.4(5) . . ?
C4 Fe3 C3 38.5(5) . . ?
C1 Fe3 C3 65.0(4) . . ?
C5 Fe3 S8 92.0(3) . . ?
C2 Fe3 S8 155.7(3) . . ?
C4 Fe3 S8 92.9(4) . . ?
C1 Fe3 S8 124.9(4) . . ?
C3 Fe3 S8 126.3(4) . . ?
C5 Fe3 S7 122.1(3) . . ?
C2 Fe3 S7 92.2(3) . . ?
C4 Fe3 S7 154.6(4) . . ?
C1 Fe3 S7 90.0(3) . . ?
C3 Fe3 S7 125.9(4) . . ?
S8 Fe3 S7 107.57(12) . . ?
C5 Fe3 S9 147.5(3) . . ?
C2 Fe3 S9 106.2(4) . . ?
C4 Fe3 S9 107.3(4) . . ?
C1 Fe3 S9 144.8(4) . . ?
C3 Fe3 S9 88.0(3) . . ?
S8 Fe3 S9 88.89(12) . . ?
S7 Fe3 S9 88.33(13) . . ?
C5 Fe3 Ni2 106.6(3) . . ?
C2 Fe3 Ni2 136.1(3) . . ?
C4 Fe3 Ni2 137.3(4) . . ?
C1 Fe3 Ni2 106.7(3) . . ?
C3 Fe3 Ni2 171.4(3) . . ?
S8 Fe3 Ni2 55.53(9) . . ?
S7 Fe3 Ni2 54.17(9) . . ?
S9 Fe3 Ni2 100.62(10) . . ?
C43 Fe2 C44 39.2(5) . . ?
C43 Fe2 C42 39.0(5) . . ?
C44 Fe2 C42 65.5(5) . . ?
C43 Fe2 C45 65.3(5) . . ?
C44 Fe2 C45 38.7(5) . . ?
C42 Fe2 C45 65.5(5) . . ?
C43 Fe2 C41 65.0(5) . . ?
C44 Fe2 C41 65.5(5) . . ?
C42 Fe2 C41 38.2(5) . . ?
C45 Fe2 C41 39.8(5) . . ?
C43 Fe2 S5 97.0(4) . . ?
C44 Fe2 S5 87.4(4) . . ?
C42 Fe2 S5 134.3(4) . . ?
C45 Fe2 S5 115.0(4) . . ?
C41 Fe2 S5 152.6(4) . . ?
C43 Fe2 S4 154.6(4) . . ?
C44 Fe2 S4 133.0(4) . . ?
C42 Fe2 S4 118.2(4) . . ?
C45 Fe2 S4 97.0(3) . . ?
C41 Fe2 S4 89.7(4) . . ?
S5 Fe2 S4 107.28(12) . . ?
C43 Fe2 S6 98.7(4) . . ?
C44 Fe2 S6 136.3(4) . . ?
C42 Fe2 S6 88.2(4) . . ?
C45 Fe2 S6 152.9(4) . . ?
C41 Fe2 S6 114.4(4) . . ?
S5 Fe2 S6 87.60(14) . . ?
S4 Fe2 S6 89.66(13) . . ?
C43 Fe2 Ni1 143.5(4) . . ?
C44 Fe2 Ni1 110.4(3) . . ?
C42 Fe2 Ni1 168.2(4) . . ?
C45 Fe2 Ni1 104.1(3) . . ?
C41 Fe2 Ni1 130.1(4) . . ?
S5 Fe2 Ni1 54.03(9) . . ?
S4 Fe2 Ni1 55.62(9) . . ?
S6 Fe2 Ni1 101.32(11) . . ?
S5 Ni1 S2 115.79(13) . . ?
S5 Ni1 S1 102.49(12) . . ?
S2 Ni1 S1 107.74(13) . . ?
S5 Ni1 S4 107.64(13) . . ?
S2 Ni1 S4 105.89(12) . . ?
S1 Ni1 S4 117.75(13) . . ?
S5 Ni1 Fe2 55.30(9) . . ?
S2 Ni1 Fe2 140.46(11) . . ?
S1 Ni1 Fe2 111.80(10) . . ?
S4 Ni1 Fe2 54.73(9) . . ?
S5 Ni1 Fe1 135.49(11) . . ?
S2 Ni1 Fe1 55.57(9) . . ?
S1 Ni1 Fe1 54.08(9) . . ?
S4 Ni1 Fe1 116.75(10) . . ?
Fe2 Ni1 Fe1 160.64(8) . . ?
S7 Ni2 S11 116.76(12) . . ?
S7 Ni2 S10 104.17(12) . . ?
S11 Ni2 S10 106.60(12) . . ?
S7 Ni2 S8 107.61(12) . . ?
S11 Ni2 S8 108.03(12) . . ?
S10 Ni2 S8 113.87(12) . . ?
S7 Ni2 Fe3 55.28(9) . . ?
S11 Ni2 Fe3 142.86(10) . . ?
S10 Ni2 Fe3 110.50(10) . . ?
S8 Ni2 Fe3 54.46(9) . . ?
S7 Ni2 Fe4 137.75(10) . . ?
S11 Ni2 Fe4 55.17(9) . . ?
S10 Ni2 Fe4 53.46(8) . . ?
S8 Ni2 Fe4 114.22(10) . . ?
Fe3 Ni2 Fe4 157.83(8) . . ?
C58 S5 Ni1 111.8(4) . . ?
C58 S5 Fe2 107.0(5) . . ?
Ni1 S5 Fe2 70.67(10) . . ?
C24 S8 Fe3 106.8(4) . . ?
C24 S8 Ni2 107.2(4) . . ?
Fe3 S8 Ni2 70.01(10) . . ?
C54 S1 Fe1 107.6(5) . . ?
C54 S1 Ni1 108.2(5) . . ?
Fe1 S1 Ni1 70.95(10) . . ?
C56 S4 Fe2 106.3(5) . . ?
C56 S4 Ni1 106.9(5) . . ?
Fe2 S4 Ni1 69.65(10) . . ?
C21' S9 C23 60.2(12) . . ?
C21' S9 C23' 101.6(11) . . ?
C23 S9 C23' 43.0(12) . . ?
C21' S9 C21 39.9(12) . . ?
C23 S9 C21 99.7(14) . . ?
C23' S9 C21 137.7(12) . . ?
C21' S9 Fe3 106.4(8) . . ?
C23 S9 Fe3 103.6(10) . . ?
C23' S9 Fe3 104.2(7) . . ?
C21 S9 Fe3 104.2(10) . . ?
C22 S7 Ni2 111.3(4) . . ?
C22 S7 Fe3 108.2(5) . . ?
Ni2 S7 Fe3 70.55(10) . . ?
C25 S12 C28 102.7(6) . . ?
C25 S12 Fe4 104.0(4) . . ?
C28 S12 Fe4 104.9(4) . . ?
C52 S2 Ni1 111.6(5) . . ?
C52 S2 Fe1 104.9(5) . . ?
Ni1 S2 Fe1 70.59(10) . . ?
C27 S10 Fe4 106.2(4) . . ?
C27 S10 Ni2 108.4(5) . . ?
Fe4 S10 Ni2 72.11(10) . . ?
C26 S11 Ni2 110.0(5) . . ?
C26 S11 Fe4 106.8(4) . . ?
Ni2 S11 Fe4 71.16(10) . . ?
C53 S3 C51 102.4(7) . . ?
C53 S3 Fe1 103.6(5) . . ?
C51 S3 Fe1 104.9(4) . . ?
C55 S6 C57 101.0(7) . . ?
C55 S6 Fe2 104.6(5) . . ?
C57 S6 Fe2 105.4(5) . . ?
F1 P1 F2 89.8(7) . . ?
F1 P1 F5 90.5(6) . . ?
F2 P1 F5 179.7(7) . . ?
F1 P1 F4 178.5(6) . . ?
F2 P1 F4 90.8(7) . . ?
F5 P1 F4 88.9(6) . . ?
F1 P1 F6 90.4(5) . . ?
F2 P1 F6 90.7(5) . . ?
F5 P1 F6 89.4(5) . . ?
F4 P1 F6 91.0(5) . . ?
F1 P1 F3 89.8(5) . . ?
F2 P1 F3 89.7(5) . . ?
F5 P1 F3 90.1(5) . . ?
F4 P1 F3 88.8(5) . . ?
F6 P1 F3 179.5(5) . . ?
F15 P3 F13 90.4(8) . . ?
F15 P3 F18 179.3(8) . . ?
F13 P3 F18 90.3(7) . . ?
F15 P3 F16 88.9(7) . . ?
F13 P3 F16 179.1(8) . . ?
F18 P3 F16 90.4(6) . . ?
F15 P3 F17 90.1(7) . . ?
F13 P3 F17 90.2(7) . . ?
F18 P3 F17 89.8(7) . . ?
F16 P3 F17 89.1(6) . . ?
F15 P3 F14 90.1(7) . . ?
F13 P3 F14 90.7(7) . . ?
F18 P3 F14 89.9(6) . . ?
F16 P3 F14 90.0(6) . . ?
F17 P3 F14 179.1(7) . . ?
C13 C14 C15 109.3(11) . . ?
C13 C14 C19 124.2(11) . . ?
C15 C14 C19 126.1(11) . . ?
C13 C14 Fe4 72.7(7) . . ?
C15 C14 Fe4 70.2(7) . . ?
C19 C14 Fe4 129.5(9) . . ?
C26 C25 S12 109.9(9) . . ?
C3 C4 C5 107.7(11) . . ?
C3 C4 C9 126.9(13) . . ?
C5 C4 C9 125.0(13) . . ?
C3 C4 Fe3 71.8(7) . . ?
C5 C4 Fe3 69.6(7) . . ?
C9 C4 Fe3 129.7(9) . . ?
C42 C43 C44 109.5(11) . . ?
C42 C43 C48 126.1(12) . . ?
C44 C43 C48 124.2(12) . . ?
C42 C43 Fe2 72.3(7) . . ?
C44 C43 Fe2 72.1(7) . . ?
C48 C43 Fe2 126.0(9) . . ?
C12 C13 C14 107.4(10) . . ?
C12 C13 C18 125.4(12) . . ?
C14 C13 C18 127.2(12) . . ?
C12 C13 Fe4 70.2(6) . . ?
C14 C13 Fe4 68.7(6) . . ?
C18 C13 Fe4 128.2(9) . . ?
C34 C35 C31 106.6(11) . . ?
C34 C35 C40 129.4(13) . . ?
C31 C35 C40 123.9(12) . . ?
C34 C35 Fe1 70.7(7) . . ?
C31 C35 Fe1 69.0(7) . . ?
C40 C35 Fe1 128.4(9) . . ?
C57 C58 S5 111.7(9) . . ?
C54 C53 S3 112.9(9) . . ?
C27 C28 S12 107.0(9) . . ?
C43 C44 C45 107.8(11) . . ?
C43 C44 C49 126.7(12) . . ?
C45 C44 C49 125.1(12) . . ?
C43 C44 Fe2 68.7(7) . . ?
C45 C44 Fe2 71.4(7) . . ?
C49 C44 Fe2 130.9(9) . . ?
C55 C56 S4 111.1(9) . . ?
C33 C34 C35 109.9(12) . . ?
C33 C34 C39 126.2(13) . . ?
C35 C34 C39 123.9(13) . . ?
C33 C34 Fe1 70.4(7) . . ?
C35 C34 Fe1 70.7(7) . . ?
C39 C34 Fe1 126.6(9) . . ?
C58 C57 S6 108.0(9) . . ?
C32 C31 C35 107.7(11) . . ?
C32 C31 C36 126.8(12) . . ?
C35 C31 C36 125.2(12) . . ?
C32 C31 Fe1 70.2(7) . . ?
C35 C31 Fe1 71.1(7) . . ?
C36 C31 Fe1 129.0(9) . . ?
C34 C33 C32 108.6(11) . . ?
C34 C33 C38 127.9(13) . . ?
C32 C33 C38 123.4(13) . . ?
C34 C33 Fe1 71.7(7) . . ?
C32 C33 Fe1 69.7(7) . . ?
C38 C33 Fe1 127.5(9) . . ?
C53 C54 S1 110.4(10) . . ?
C28 C27 S10 112.7(8) . . ?
C51 C52 S2 112.0(9) . . ?
C14 C15 C11 107.3(10) . . ?
C14 C15 C20 126.7(12) . . ?
C11 C15 C20 125.9(11) . . ?
C14 C15 Fe4 70.3(7) . . ?
C11 C15 Fe4 70.2(7) . . ?
C20 C15 Fe4 127.4(9) . . ?
C12 C11 C15 108.5(10) . . ?
C12 C11 C16 124.7(12) . . ?
C15 C11 C16 126.7(12) . . ?
C12 C11 Fe4 72.2(7) . . ?
C15 C11 Fe4 70.3(7) . . ?
C16 C11 Fe4 126.9(9) . . ?
C42 C41 C45 107.7(12) . . ?
C42 C41 C46 127.1(13) . . ?
C45 C41 C46 124.8(13) . . ?
C42 C41 Fe2 70.1(7) . . ?
C45 C41 Fe2 69.9(7) . . ?
C46 C41 Fe2 131.2(9) . . ?
C1 C5 C4 107.3(11) . . ?
C1 C5 C10 128.9(11) . . ?
C4 C5 C10 123.5(12) . . ?
C1 C5 Fe3 71.1(7) . . ?
C4 C5 Fe3 70.2(7) . . ?
C10 C5 Fe3 129.1(8) . . ?
C25 C26 S11 111.7(9) . . ?
C4 C3 C2 107.7(11) . . ?
C4 C3 C8 126.1(12) . . ?
C2 C3 C8 126.2(13) . . ?
C4 C3 Fe3 69.7(7) . . ?
C2 C3 Fe3 69.6(7) . . ?
C8 C3 Fe3 128.4(9) . . ?
C11 C12 C13 107.6(11) . . ?
C11 C12 C17 125.8(12) . . ?
C13 C12 C17 126.6(12) . . ?
C11 C12 Fe4 68.7(6) . . ?
C13 C12 Fe4 70.9(6) . . ?
C17 C12 Fe4 128.3(9) . . ?
C3 C2 C1 109.6(11) . . ?
C3 C2 C7 125.8(13) . . ?
C1 C2 C7 124.3(12) . . ?
C3 C2 Fe3 72.0(7) . . ?
C1 C2 Fe3 70.9(7) . . ?
C7 C2 Fe3 127.9(9) . . ?
C56 C55 S6 111.2(10) . . ?
C44 C45 C41 107.0(11) . . ?
C44 C45 C50 129.0(12) . . ?
C41 C45 C50 123.6(12) . . ?
C44 C45 Fe2 69.9(7) . . ?
C41 C45 Fe2 70.3(7) . . ?
C50 C45 Fe2 130.2(9) . . ?
C2 C1 C5 107.8(10) . . ?
C2 C1 C6 126.0(11) . . ?
C5 C1 C6 125.7(11) . . ?
C2 C1 Fe3 70.3(6) . . ?
C5 C1 Fe3 70.2(6) . . ?
C6 C1 Fe3 131.3(8) . . ?
C41 C42 C43 108.0(11) . . ?
C41 C42 C47 125.7(13) . . ?
C43 C42 C47 126.2(12) . . ?
C41 C42 Fe2 71.7(7) . . ?
C43 C42 Fe2 68.6(7) . . ?
C47 C42 Fe2 127.8(9) . . ?
C52 C51 S3 106.8(9) . . ?
C31 C32 C33 107.2(11) . . ?
C31 C32 C37 125.3(12) . . ?
C33 C32 C37 127.2(12) . . ?
C31 C32 Fe1 70.4(7) . . ?
C33 C32 Fe1 70.6(7) . . ?
C37 C32 Fe1 129.0(9) . . ?
C23' C24 C23 52.1(15) . . ?
C23' C24 S8 111.2(11) . . ?
C23 C24 S8 110.0(12) . . ?
C21 C22 C21' 47.4(16) . . ?
C21 C22 S7 111.8(14) . . ?
C21' C22 S7 108.8(11) . . ?
C22 C21 S9 112.4(18) . . ?
C24 C23' S9 110.2(13) . . ?
C22 C21' S9 109.2(14) . . ?
C22 C21' C23 142.3(18) . . ?
S9 C21' C23 60.7(11) . . ?
C24 C23 C21' 149(2) . . ?
C24 C23 S9 108.6(16) . . ?
C21' C23 S9 59.2(12) . . ?
F19 P4 F23 91.1(7) . . ?
F19 P4 F24 90.0(7) . . ?
F23 P4 F24 90.3(6) . . ?
F19 P4 F20 88.9(7) . . ?
F23 P4 F20 179.3(6) . . ?
F24 P4 F20 89.0(6) . . ?
F19 P4 F22 179.4(7) . . ?
F23 P4 F22 89.2(6) . . ?
F24 P4 F22 89.6(7) . . ?
F20 P4 F22 90.8(6) . . ?
F19 P4 F21 90.2(6) . . ?
F23 P4 F21 90.2(5) . . ?
F24 P4 F21 179.5(7) . . ?
F20 P4 F21 90.6(6) . . ?
F22 P4 F21 90.3(6) . . ?
F7 P2 F9 93.2(14) . . ?
F7 P2 F12 90.1(15) . . ?
F9 P2 F12 176.6(13) . . ?
F7 P2 F10 178.1(8) . . ?
F9 P2 F10 86.9(10) . . ?
F12 P2 F10 89.9(12) . . ?
F7 P2 F8 89.8(8) . . ?
F9 P2 F8 88.4(7) . . ?
F12 P2 F8 90.6(8) . . ?
F10 P2 F8 92.0(7) . . ?
F7 P2 F11 90.2(7) . . ?
F9 P2 F11 91.5(6) . . ?
F12 P2 F11 89.5(7) . . ?
F10 P2 F11 87.9(7) . . ?
F8 P2 F11 179.9(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         18.745
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.462
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1414700'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H46 Ag F6 Fe2 P S6'
_chemical_formula_weight         939.55

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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.408(2)
_cell_length_b                   16.545(2)
_cell_length_c                   16.329(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.902(2)
_cell_angle_gamma                90.00
_cell_volume                     3682.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5359
_exptl_absorpt_correction_T_max  0.7336
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13532
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6463
_reflns_number_gt                5085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0877P)²+2.8994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6463
_refine_ls_number_parameters     397
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.63662(11) 0.79138(11) 0.40847(11) 0.0689(4) Uani 1 1 d . . .
Ag1 Ag 0.78424(4) 0.33494(3) 0.54890(3) 0.06700(18) Uani 1 1 d U . .
Fe2 Fe 0.82454(4) 0.18410(4) 0.45634(4) 0.04148(19) Uani 1 1 d . . .
Fe1 Fe 0.77916(4) 0.48585(4) 0.65539(4) 0.04038(19) Uani 1 1 d . . .
S3 S 0.86245(12) 0.57169(9) 0.60033(11) 0.0672(4) Uani 1 1 d . . .
S5 S 0.72539(9) 0.19272(8) 0.53824(9) 0.0534(3) Uani 1 1 d U . .
S4 S 0.84926(11) 0.31108(9) 0.41836(10) 0.0608(4) Uani 1 1 d U . .
S2 S 0.90769(9) 0.39876(8) 0.68372(9) 0.0533(3) Uani 1 1 d U . .
S1 S 0.67929(10) 0.46168(9) 0.51856(9) 0.0571(3) Uani 1 1 d U . .
S6 S 0.69066(11) 0.17880(13) 0.34139(11) 0.0860(6) Uani 1 1 d . . .
F3 F 0.6027(4) 0.8648(4) 0.4508(4) 0.142(2) Uani 1 1 d . . .
F2 F 0.6740(5) 0.7179(3) 0.3673(4) 0.1323(19) Uani 1 1 d . . .
F1 F 0.7250(5) 0.7852(6) 0.4884(4) 0.205(4) Uani 1 1 d . . .
F6 F 0.7006(8) 0.8449(4) 0.3727(6) 0.223(5) Uani 1 1 d . . .
F5 F 0.5559(6) 0.8048(6) 0.3240(5) 0.237(5) Uani 1 1 d . . .
F4 F 0.5789(7) 0.7354(5) 0.4447(7) 0.237(5) Uani 1 1 d . . .
C5 C 0.7611(5) 0.5793(3) 0.7414(4) 0.0595(14) Uani 1 1 d . . .
C3 C 0.7451(4) 0.4449(3) 0.7642(3) 0.0514(12) Uani 1 1 d . . .
C4 C 0.8085(4) 0.5126(3) 0.7898(3) 0.0492(11) Uani 1 1 d . . .
C2 C 0.6589(4) 0.4704(4) 0.7003(4) 0.0662(16) Uani 1 1 d . . .
C1 C 0.6695(4) 0.5548(4) 0.6847(4) 0.0656(15) Uani 1 1 d . . .
C15 C 0.9290(4) 0.1245(4) 0.5583(4) 0.0593(14) Uani 1 1 d . . .
C14 C 0.9767(4) 0.1691(4) 0.5106(4) 0.0630(15) Uani 1 1 d . . .
C13 C 0.9479(4) 0.1387(5) 0.4244(4) 0.0734(18) Uani 1 1 d . . .
C26 C 0.6017(4) 0.1887(5) 0.4617(6) 0.095(2) Uani 1 1 d . . .
H26A H 0.5785 0.1333 0.4577 0.113 Uiso 1 1 calc R . .
H26B H 0.5591 0.2211 0.4839 0.113 Uiso 1 1 calc R . .
C20 C 0.9419(5) 0.1329(5) 0.6525(4) 0.091(2) Uani 1 1 d . . .
H20A H 0.9954 0.0994 0.6854 0.136 Uiso 1 1 calc R . .
H20B H 0.8829 0.1163 0.6629 0.136 Uiso 1 1 calc R . .
H20C H 0.9558 0.1882 0.6697 0.136 Uiso 1 1 calc R . .
C9 C 0.9060(5) 0.5125(4) 0.8622(4) 0.0822(19) Uani 1 1 d . . .
H9A H 0.8959 0.5267 0.9157 0.123 Uiso 1 1 calc R . .
H9B H 0.9492 0.5512 0.8496 0.123 Uiso 1 1 calc R . .
H9C H 0.9348 0.4597 0.8672 0.123 Uiso 1 1 calc R . .
C8 C 0.7646(6) 0.3637(4) 0.8058(5) 0.092(2) Uani 1 1 d . . .
H8A H 0.7414 0.3624 0.8547 0.138 Uiso 1 1 calc R . .
H8B H 0.8339 0.3531 0.8248 0.138 Uiso 1 1 calc R . .
H8C H 0.7312 0.3231 0.7648 0.138 Uiso 1 1 calc R . .
C12 C 0.8819(5) 0.0741(4) 0.4198(5) 0.085(2) Uani 1 1 d . . .
C11 C 0.8704(4) 0.0648(4) 0.5021(5) 0.0736(17) Uani 1 1 d . . .
C18 C 0.9862(6) 0.1680(6) 0.3551(5) 0.120(4) Uani 1 1 d . . .
H18A H 1.0431 0.1371 0.3565 0.180 Uiso 1 1 calc R . .
H18B H 1.0036 0.2240 0.3646 0.180 Uiso 1 1 calc R . .
H18C H 0.9365 0.1616 0.2997 0.180 Uiso 1 1 calc R . .
C22 C 0.9969(4) 0.4484(4) 0.6430(5) 0.084(2) Uani 1 1 d . . .
H22A H 1.0625 0.4352 0.6805 0.101 Uiso 1 1 calc R . .
H22B H 0.9898 0.4278 0.5857 0.101 Uiso 1 1 calc R . .
C10 C 0.8010(7) 0.6640(3) 0.7485(5) 0.104(3) Uani 1 1 d . . .
H10A H 0.7829 0.6929 0.7919 0.157 Uiso 1 1 calc R . .
H10B H 0.7744 0.6909 0.6938 0.157 Uiso 1 1 calc R . .
H10C H 0.8712 0.6621 0.7643 0.157 Uiso 1 1 calc R . .
C28 C 0.7405(8) 0.3343(5) 0.3245(5) 0.120(4) Uani 1 1 d . . .
H28A H 0.6895 0.3570 0.3445 0.144 Uiso 1 1 calc R . .
H28B H 0.7575 0.3743 0.2884 0.144 Uiso 1 1 calc R . .
C23 C 0.8246(6) 0.5450(6) 0.4855(5) 0.105(3) Uani 1 1 d . . .
H23A H 0.8404 0.5893 0.4535 0.125 Uiso 1 1 calc R . .
H23B H 0.8614 0.4980 0.4782 0.125 Uiso 1 1 calc R . .
C7 C 0.5698(5) 0.4199(6) 0.6581(5) 0.124(4) Uani 1 1 d . . .
H7A H 0.5259 0.4230 0.6914 0.185 Uiso 1 1 calc R . .
H7B H 0.5892 0.3647 0.6553 0.185 Uiso 1 1 calc R . .
H7C H 0.5373 0.4396 0.6007 0.185 Uiso 1 1 calc R . .
C21 C 0.9855(5) 0.5351(6) 0.6386(7) 0.115(3) Uani 1 1 d . . .
H21A H 1.0201 0.5561 0.6012 0.138 Uiso 1 1 calc R . .
H21B H 1.0171 0.5570 0.6960 0.138 Uiso 1 1 calc R . .
C16 C 0.8111(6) 0.0004(4) 0.5289(7) 0.119(3) Uani 1 1 d . . .
H16A H 0.8505 -0.0473 0.5467 0.178 Uiso 1 1 calc R . .
H16B H 0.7539 -0.0124 0.4808 0.178 Uiso 1 1 calc R . .
H16C H 0.7915 0.0200 0.5761 0.178 Uiso 1 1 calc R . .
C27 C 0.7034(6) 0.2613(6) 0.2735(5) 0.123(3) Uani 1 1 d . . .
H27A H 0.7482 0.2456 0.2430 0.147 Uiso 1 1 calc R . .
H27B H 0.6402 0.2728 0.2308 0.147 Uiso 1 1 calc R . .
C6 C 0.5924(6) 0.6072(6) 0.6234(5) 0.124(4) Uani 1 1 d . . .
H6A H 0.5520 0.6309 0.6536 0.186 Uiso 1 1 calc R . .
H6B H 0.5525 0.5748 0.5763 0.186 Uiso 1 1 calc R . .
H6C H 0.6236 0.6492 0.6012 0.186 Uiso 1 1 calc R . .
C24 C 0.7228(6) 0.5280(5) 0.4505(4) 0.086(2) Uani 1 1 d . . .
H24A H 0.7097 0.5030 0.3941 0.104 Uiso 1 1 calc R . .
H24B H 0.6865 0.5783 0.4423 0.104 Uiso 1 1 calc R . .
C19 C 1.0495(4) 0.2361(5) 0.5458(5) 0.101(3) Uani 1 1 d . . .
H19A H 1.1145 0.2139 0.5665 0.152 Uiso 1 1 calc R . .
H19B H 1.0349 0.2624 0.5926 0.152 Uiso 1 1 calc R . .
H19C H 1.0453 0.2746 0.5008 0.152 Uiso 1 1 calc R . .
C25 C 0.5933(5) 0.2164(8) 0.3772(6) 0.142(4) Uani 1 1 d . . .
H25A H 0.5945 0.2750 0.3770 0.171 Uiso 1 1 calc R . .
H25B H 0.5308 0.1990 0.3370 0.171 Uiso 1 1 calc R . .
C17 C 0.8355(8) 0.0219(6) 0.3414(7) 0.159(5) Uani 1 1 d . . .
H17A H 0.8781 -0.0227 0.3413 0.238 Uiso 1 1 calc R . .
H17B H 0.8252 0.0534 0.2899 0.238 Uiso 1 1 calc R . .
H17C H 0.7737 0.0017 0.3432 0.238 Uiso 1 1 calc R . .


_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
P F4 1.490(6) . ?
P F1 1.503(6) . ?
P F5 1.505(6) . ?
P F6 1.525(7) . ?
P F3 1.552(5) . ?
P F2 1.567(5) . ?
Ag1 S5 2.4880(14) . ?
Ag1 S1 2.5385(14) . ?
Ag1 S2 2.5667(14) . ?
Ag1 S4 2.6212(15) . ?
Ag1 Fe1 3.0569(8) . ?
Ag1 Fe2 3.0689(8) . ?
Fe2 C15 2.094(5) . ?
Fe2 C14 2.096(5) . ?
Fe2 C11 2.138(6) . ?
Fe2 C13 2.143(5) . ?
Fe2 C12 2.162(6) . ?
Fe2 S6 2.2149(15) . ?
Fe2 S4 2.2512(16) . ?
Fe2 S5 2.2555(15) . ?
Fe1 C3 2.103(5) . ?
Fe1 C2 2.104(5) . ?
Fe1 C1 2.125(5) . ?
Fe1 C4 2.143(5) . ?
Fe1 C5 2.161(5) . ?
Fe1 S3 2.2281(15) . ?
Fe1 S1 2.2670(15) . ?
Fe1 S2 2.2725(14) . ?
S3 C21 1.784(7) . ?
S3 C23 1.829(8) . ?
S5 C26 1.817(7) . ?
S4 C28 1.843(8) . ?
S2 C22 1.822(6) . ?
S1 C24 1.812(7) . ?
S6 C25 1.796(8) . ?
S6 C27 1.804(10) . ?
C5 C4 1.400(7) . ?
C5 C1 1.405(8) . ?
C5 C10 1.503(8) . ?
C3 C2 1.404(8) . ?
C3 C4 1.420(7) . ?
C3 C8 1.492(7) . ?
C4 C9 1.515(7) . ?
C2 C1 1.435(9) . ?
C2 C7 1.500(8) . ?
C1 C6 1.506(8) . ?
C15 C14 1.403(8) . ?
C15 C11 1.426(9) . ?
C15 C20 1.494(8) . ?
C14 C13 1.424(9) . ?
C14 C19 1.506(9) . ?
C13 C12 1.416(10) . ?
C13 C18 1.492(9) . ?
C26 C25 1.421(12) . ?
C12 C11 1.414(10) . ?
C12 C17 1.509(10) . ?
C11 C16 1.516(10) . ?
C22 C21 1.443(10) . ?
C28 C27 1.466(12) . ?
C23 C24 1.419(9) . ?

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
F4 P F1 92.2(6) . . ?
F4 P F5 95.2(6) . . ?
F1 P F5 172.6(6) . . ?
F4 P F6 176.6(6) . . ?
F1 P F6 85.7(6) . . ?
F5 P F6 86.9(6) . . ?
F4 P F3 90.7(4) . . ?
F1 P F3 88.1(3) . . ?
F5 P F3 91.8(4) . . ?
F6 P F3 91.9(4) . . ?
F4 P F2 90.1(4) . . ?
F1 P F2 90.4(4) . . ?
F5 P F2 89.6(4) . . ?
F6 P F2 87.2(3) . . ?
F3 P F2 178.3(4) . . ?
S5 Ag1 S1 126.84(5) . . ?
S5 Ag1 S2 125.09(5) . . ?
S1 Ag1 S2 91.78(4) . . ?
S5 Ag1 S4 90.24(5) . . ?
S1 Ag1 S4 108.24(5) . . ?
S2 Ag1 S4 115.37(5) . . ?
S5 Ag1 Fe1 137.89(4) . . ?
S1 Ag1 Fe1 46.67(3) . . ?
S2 Ag1 Fe1 46.67(3) . . ?
S4 Ag1 Fe1 131.78(4) . . ?
S5 Ag1 Fe2 46.45(3) . . ?
S1 Ag1 Fe2 140.48(4) . . ?
S2 Ag1 Fe2 124.60(3) . . ?
S4 Ag1 Fe2 45.78(4) . . ?
Fe1 Ag1 Fe2 170.94(2) . . ?
C15 Fe2 C14 39.1(2) . . ?
C15 Fe2 C11 39.4(2) . . ?
C14 Fe2 C11 65.2(2) . . ?
C15 Fe2 C13 65.8(2) . . ?
C14 Fe2 C13 39.2(2) . . ?
C11 Fe2 C13 64.8(3) . . ?
C15 Fe2 C12 65.3(3) . . ?
C14 Fe2 C12 64.9(3) . . ?
C11 Fe2 C12 38.4(3) . . ?
C13 Fe2 C12 38.4(3) . . ?
C15 Fe2 S6 149.27(19) . . ?
C14 Fe2 S6 149.09(18) . . ?
C11 Fe2 S6 110.2(2) . . ?
C13 Fe2 S6 110.07(18) . . ?
C12 Fe2 S6 92.23(19) . . ?
C15 Fe2 S4 121.40(17) . . ?
C14 Fe2 S4 89.42(17) . . ?
C11 Fe2 S4 154.07(18) . . ?
C13 Fe2 S4 92.4(2) . . ?
C12 Fe2 S4 127.0(2) . . ?
S6 Fe2 S4 88.60(8) . . ?
C15 Fe2 S5 89.33(15) . . ?
C14 Fe2 S5 122.23(17) . . ?
C11 Fe2 S5 91.98(18) . . ?
C13 Fe2 S5 154.22(17) . . ?
C12 Fe2 S5 126.1(2) . . ?
S6 Fe2 S5 87.70(7) . . ?
S4 Fe2 S5 106.94(6) . . ?
C15 Fe2 Ag1 101.11(17) . . ?
C14 Fe2 Ag1 103.12(18) . . ?
C11 Fe2 Ag1 131.7(2) . . ?
C13 Fe2 Ag1 135.1(2) . . ?
C12 Fe2 Ag1 166.16(18) . . ?
S6 Fe2 Ag1 101.41(5) . . ?
S4 Fe2 Ag1 56.56(4) . . ?
S5 Fe2 Ag1 53.08(4) . . ?
C3 Fe1 C2 39.0(2) . . ?
C3 Fe1 C1 65.7(2) . . ?
C2 Fe1 C1 39.7(2) . . ?
C3 Fe1 C4 39.06(19) . . ?
C2 Fe1 C4 65.1(2) . . ?
C1 Fe1 C4 64.7(2) . . ?
C3 Fe1 C5 64.61(19) . . ?
C2 Fe1 C5 64.8(2) . . ?
C1 Fe1 C5 38.2(2) . . ?
C4 Fe1 C5 37.97(19) . . ?
C3 Fe1 S3 148.20(15) . . ?
C2 Fe1 S3 146.1(2) . . ?
C1 Fe1 S3 106.61(18) . . ?
C4 Fe1 S3 109.17(14) . . ?
C5 Fe1 S3 89.99(15) . . ?
C3 Fe1 S1 121.91(15) . . ?
C2 Fe1 S1 89.45(16) . . ?
C1 Fe1 S1 92.06(17) . . ?
C4 Fe1 S1 153.84(14) . . ?
C5 Fe1 S1 126.53(17) . . ?
S3 Fe1 S1 88.15(6) . . ?
C3 Fe1 S2 91.24(15) . . ?
C2 Fe1 S2 124.1(2) . . ?
C1 Fe1 S2 155.59(16) . . ?
C4 Fe1 S2 92.59(14) . . ?
C5 Fe1 S2 125.68(17) . . ?
S3 Fe1 S2 88.65(6) . . ?
S1 Fe1 S2 107.70(6) . . ?
C3 Fe1 Ag1 105.83(14) . . ?
C2 Fe1 Ag1 105.86(18) . . ?
C1 Fe1 Ag1 136.30(19) . . ?
C4 Fe1 Ag1 135.91(13) . . ?
C5 Fe1 Ag1 169.88(14) . . ?
S3 Fe1 Ag1 100.13(5) . . ?
S1 Fe1 Ag1 54.54(4) . . ?
S2 Fe1 Ag1 55.24(4) . . ?
C21 S3 C23 102.1(5) . . ?
C21 S3 Fe1 104.2(3) . . ?
C23 S3 Fe1 103.8(3) . . ?
C26 S5 Fe2 105.0(3) . . ?
C26 S5 Ag1 108.6(3) . . ?
Fe2 S5 Ag1 80.46(4) . . ?
C28 S4 Fe2 104.8(3) . . ?
C28 S4 Ag1 102.3(3) . . ?
Fe2 S4 Ag1 77.67(4) . . ?
C22 S2 Fe1 105.3(2) . . ?
C22 S2 Ag1 104.3(3) . . ?
Fe1 S2 Ag1 78.09(4) . . ?
C24 S1 Fe1 105.2(2) . . ?
C24 S1 Ag1 108.5(3) . . ?
Fe1 S1 Ag1 78.79(4) . . ?
C25 S6 C27 100.6(5) . . ?
C25 S6 Fe2 105.6(3) . . ?
C27 S6 Fe2 104.9(3) . . ?
C4 C5 C1 109.0(5) . . ?
C4 C5 C10 125.9(6) . . ?
C1 C5 C10 125.1(6) . . ?
C4 C5 Fe1 70.3(3) . . ?
C1 C5 Fe1 69.5(3) . . ?
C10 C5 Fe1 126.4(4) . . ?
C2 C3 C4 108.2(5) . . ?
C2 C3 C8 126.9(6) . . ?
C4 C3 C8 124.6(5) . . ?
C2 C3 Fe1 70.6(3) . . ?
C4 C3 Fe1 72.0(3) . . ?
C8 C3 Fe1 127.9(4) . . ?
C5 C4 C3 107.8(5) . . ?
C5 C4 C9 126.9(5) . . ?
C3 C4 C9 125.1(5) . . ?
C5 C4 Fe1 71.7(3) . . ?
C3 C4 Fe1 68.9(3) . . ?
C9 C4 Fe1 128.6(4) . . ?
C3 C2 C1 107.7(5) . . ?
C3 C2 C7 126.4(7) . . ?
C1 C2 C7 125.8(7) . . ?
C3 C2 Fe1 70.4(3) . . ?
C1 C2 Fe1 70.9(3) . . ?
C7 C2 Fe1 125.9(5) . . ?
C5 C1 C2 107.2(5) . . ?
C5 C1 C6 127.2(7) . . ?
C2 C1 C6 125.4(7) . . ?
C5 C1 Fe1 72.3(3) . . ?
C2 C1 Fe1 69.4(3) . . ?
C6 C1 Fe1 126.9(4) . . ?
C14 C15 C11 107.5(5) . . ?
C14 C15 C20 127.1(6) . . ?
C11 C15 C20 125.3(6) . . ?
C14 C15 Fe2 70.5(3) . . ?
C11 C15 Fe2 72.0(3) . . ?
C20 C15 Fe2 126.4(4) . . ?
C15 C14 C13 109.0(6) . . ?
C15 C14 C19 125.5(6) . . ?
C13 C14 C19 125.5(6) . . ?
C15 C14 Fe2 70.4(3) . . ?
C13 C14 Fe2 72.2(3) . . ?
C19 C14 Fe2 125.3(4) . . ?
C12 C13 C14 107.2(6) . . ?
C12 C13 C18 127.7(7) . . ?
C14 C13 C18 125.0(8) . . ?
C12 C13 Fe2 71.5(3) . . ?
C14 C13 Fe2 68.6(3) . . ?
C18 C13 Fe2 127.6(4) . . ?
C25 C26 S5 114.3(5) . . ?
C13 C12 C11 108.4(6) . . ?
C13 C12 C17 125.6(8) . . ?
C11 C12 C17 126.0(9) . . ?
C13 C12 Fe2 70.1(3) . . ?
C11 C12 Fe2 69.9(3) . . ?
C17 C12 Fe2 127.7(5) . . ?
C12 C11 C15 108.0(6) . . ?
C12 C11 C16 126.9(7) . . ?
C15 C11 C16 125.0(7) . . ?
C12 C11 Fe2 71.7(4) . . ?
C15 C11 Fe2 68.7(3) . . ?
C16 C11 Fe2 127.7(4) . . ?
C21 C22 S2 112.6(5) . . ?
C27 C28 S4 110.8(5) . . ?
C24 C23 S3 112.8(5) . . ?
C22 C21 S3 116.0(5) . . ?
C28 C27 S6 111.4(6) . . ?
C23 C24 S1 113.0(5) . . ?
C26 C25 S6 112.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.100
