# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_ah47-a
_database_code_depnum_ccdc_archive 'CCDC 2045240'
loop_
_audit_author_name
_audit_author_address
'Francois Michaud'
;UBO
France
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_date             2017-06-26T18:58:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
;
        2(C41 H44 Fe3 O5 P2 S4), C H2 Cl2
;
_chemical_formula_sum            'C83 H90 Cl2 Fe6 O10 P4 S8'
_chemical_formula_weight         2033.91

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P1
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7156(2)
_cell_length_b                   12.4815(2)
_cell_length_c                   18.9827(4)
_cell_angle_alpha                73.604(2)
_cell_angle_beta                 89.158(2)
_cell_angle_gamma                66.590(2)
_cell_volume                     2221.40(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23583
_cell_measurement_theta_min      3.669
_cell_measurement_theta_max      32.438

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       
;
        planar truncated parallelepiped // (0 0 1)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1046
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.08
0 0 -1 0.09
0 1 0 0.165
0 -1 0 0.185
1 0 0 0.2
-1 0 0 0.22
-1 0 1 0.18
1 0 -1 0.19
0 -1 -1 0.205
0 1 1 0.2
0 1 -1 0.15
-1 -1 -1 0.285
1 1 1 0.285
-1 -1 1 0.275
0 -1 -13 0.08
-2 -1 -12 0.13
-1 -2 -1 0.29

_exptl_crystal_recrystallization_method 
'from solution in dichloromethane at room temperature,by slow evaporation of solvent???'
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_T_max  0.8056

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0394476
_diffrn_orient_matrix_ub_12      -0.0499361
_diffrn_orient_matrix_ub_13      -0.01304
_diffrn_orient_matrix_ub_21      0.0375903
_diffrn_orient_matrix_ub_22      -0.0322854
_diffrn_orient_matrix_ub_23      0.0354378
_diffrn_orient_matrix_ub_31      -0.0479404
_diffrn_orient_matrix_ub_32      -0.0261076
_diffrn_orient_matrix_ub_33      0.0104887
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_number            39408
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             13550
_reflns_number_gt                11738
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0393P)²+1.2798P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13550
_refine_ls_number_parameters     526
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.49272(17) 0.24418(16) 0.37396(10) 0.0240(3) Uani 1 1 d . . .
C2 C 0.64601(16) 0.16522(15) 0.19123(9) 0.0207(3) Uani 1 1 d . . .
C3 C 0.72629(18) -0.25983(18) 0.31353(11) 0.0305(4) Uani 1 1 d . . .
C4 C 0.49129(18) -0.17675(17) 0.24371(10) 0.0263(3) Uani 1 1 d . . .
C5 C 0.7171(2) -0.29204(18) 0.17963(12) 0.0325(4) Uani 1 1 d . . .
C6 C 0.60943(18) -0.06122(17) 0.42598(9) 0.0255(3) Uani 1 1 d . . .
H6A H 0.6741 -0.1445 0.455 0.031 Uiso 1 1 calc R . .
H6B H 0.5847 -0.0101 0.4598 0.031 Uiso 1 1 calc R . .
C7 C 0.48087(19) -0.06928(17) 0.40022(10) 0.0272(4) Uani 1 1 d . . .
H7A H 0.5057 -0.1233 0.3681 0.033 Uiso 1 1 calc R . .
H7B H 0.4455 -0.1084 0.444 0.033 Uiso 1 1 calc R . .
C8 C 0.36701(18) 0.05222(17) 0.35827(10) 0.0261(3) Uani 1 1 d . . .
H8A H 0.3403 0.1051 0.391 0.031 Uiso 1 1 calc R . .
H8B H 0.2866 0.0372 0.347 0.031 Uiso 1 1 calc R . .
C9 C 0.84904(17) -0.03314(17) 0.11958(10) 0.0234(3) Uani 1 1 d . . .
H9A H 0.856 0.0444 0.1176 0.028 Uiso 1 1 calc R . .
H9B H 0.9413 -0.0906 0.1138 0.028 Uiso 1 1 calc R . .
C10 C 0.75520(17) -0.00592(16) 0.05041(10) 0.0229(3) Uani 1 1 d . . .
C11 C 0.60391(17) 0.06622(16) 0.05675(9) 0.0225(3) Uani 1 1 d . . .
H11A H 0.5504 0.0695 0.0135 0.027 Uiso 1 1 calc R . .
H11B H 0.591 0.1513 0.0515 0.027 Uiso 1 1 calc R . .
C12 C 0.79853(19) 0.07810(19) -0.01323(10) 0.0290(4) Uani 1 1 d . . .
H12A H 0.7988 0.1464 0.0034 0.035 Uiso 1 1 calc R . .
H12B H 0.8938 0.0301 -0.0208 0.035 Uiso 1 1 calc R . .
C13 C 0.7118(2) 0.1326(2) -0.08748(11) 0.0346(4) Uani 1 1 d . . .
H13A H 0.7085 0.0665 -0.1046 0.052 Uiso 1 1 calc R . .
H13B H 0.7521 0.1793 -0.1235 0.052 Uiso 1 1 calc R . .
H13C H 0.6188 0.187 -0.0823 0.052 Uiso 1 1 calc R . .
C14 C 0.77099(19) -0.12218(18) 0.03045(11) 0.0273(3) Uani 1 1 d . . .
H14A H 0.7191 -0.162 0.0634 0.033 Uiso 1 1 calc R . .
H14B H 0.7279 -0.0966 -0.0207 0.033 Uiso 1 1 calc R . .
C15 C 0.9171(2) -0.2176(2) 0.03579(18) 0.0522(7) Uani 1 1 d . . .
H15A H 0.9721 -0.1785 0.0065 0.078 Uiso 1 1 calc R . .
H15B H 0.9159 -0.2824 0.0167 0.078 Uiso 1 1 calc R . .
H15C H 0.957 -0.253 0.0875 0.078 Uiso 1 1 calc R . .
C16 C 0.66051(18) 0.42668(16) 0.27989(10) 0.0252(3) Uani 1 1 d . . .
H16A H 0.608 0.4578 0.3185 0.03 Uiso 1 1 calc R . .
H16B H 0.7333 0.4573 0.2711 0.03 Uiso 1 1 calc R . .
C17 C 0.56543(18) 0.47180(16) 0.20832(10) 0.0258(3) Uani 1 1 d . . .
H17A H 0.6203 0.4539 0.1674 0.031 Uiso 1 1 calc R . .
H17B H 0.512 0.5615 0.1953 0.031 Uiso 1 1 calc R . .
C18 C 0.82179(18) 0.22257(18) 0.40254(10) 0.0267(3) Uani 1 1 d . . .
C19 C 0.7974(2) 0.1483(2) 0.46507(11) 0.0328(4) Uani 1 1 d . . .
H19 H 0.7354 0.1125 0.4612 0.039 Uiso 1 1 calc R . .
C20 C 0.8633(2) 0.1253(2) 0.53418(12) 0.0395(5) Uani 1 1 d . . .
H20 H 0.8463 0.0735 0.5769 0.047 Uiso 1 1 calc R . .
C21 C 0.9524(2) 0.1770(2) 0.54079(12) 0.0389(5) Uani 1 1 d . . .
H21 H 0.9946 0.1633 0.588 0.047 Uiso 1 1 calc R . .
C22 C 0.9802(3) 0.2490(3) 0.47831(15) 0.0575(7) Uani 1 1 d . . .
H22 H 1.0433 0.2836 0.4824 0.069 Uiso 1 1 calc R . .
C23 C 0.9163(3) 0.2709(3) 0.40955(13) 0.0512(7) Uani 1 1 d . . .
H23 H 0.9373 0.3194 0.3667 0.061 Uiso 1 1 calc R . .
C24 C 0.88496(16) 0.21412(16) 0.25886(9) 0.0231(3) Uani 1 1 d . . .
C25 C 0.95859(18) 0.08996(18) 0.26800(11) 0.0296(4) Uani 1 1 d . . .
H25 H 0.9308 0.0319 0.3002 0.035 Uiso 1 1 calc R . .
C26 C 1.07238(19) 0.0498(2) 0.23054(13) 0.0355(4) Uani 1 1 d . . .
H26 H 1.1215 -0.0352 0.2369 0.043 Uiso 1 1 calc R . .
C27 C 1.1141(2) 0.1342(2) 0.18387(13) 0.0385(5) Uani 1 1 d . . .
H27 H 1.1924 0.107 0.1587 0.046 Uiso 1 1 calc R . .
C28 C 1.0417(2) 0.2572(2) 0.17423(12) 0.0379(5) Uani 1 1 d . . .
H28 H 1.0698 0.3148 0.1419 0.045 Uiso 1 1 calc R . .
C29 C 0.92740(19) 0.29790(19) 0.21149(11) 0.0305(4) Uani 1 1 d . . .
H29 H 0.8782 0.383 0.2046 0.037 Uiso 1 1 calc R . .
C30 C 0.30517(17) 0.48648(16) 0.26164(10) 0.0241(3) Uani 1 1 d . . .
C31 C 0.1918(2) 0.4578(2) 0.27153(14) 0.0388(5) Uani 1 1 d . . .
H31 H 0.1874 0.395 0.2541 0.047 Uiso 1 1 calc R . .
C32 C 0.0854(2) 0.5205(2) 0.30662(17) 0.0482(6) Uani 1 1 d . . .
H32 H 0.009 0.4996 0.3138 0.058 Uiso 1 1 calc R . .
C33 C 0.0898(2) 0.6134(2) 0.33140(16) 0.0483(6) Uani 1 1 d . . .
H33 H 0.017 0.6559 0.3557 0.058 Uiso 1 1 calc R . .
C34 C 0.2003(2) 0.6440(3) 0.32060(17) 0.0523(7) Uani 1 1 d . . .
H34 H 0.2034 0.7082 0.337 0.063 Uiso 1 1 calc R . .
C35 C 0.3072(2) 0.5809(2) 0.28571(14) 0.0397(5) Uani 1 1 d . . .
H35 H 0.3829 0.6027 0.2782 0.048 Uiso 1 1 calc R . .
C36 C 0.37196(18) 0.43151(16) 0.12735(10) 0.0243(3) Uani 1 1 d . . .
C37 C 0.3326(3) 0.5487(2) 0.07907(13) 0.0493(6) Uani 1 1 d . . .
H37 H 0.346 0.6092 0.0953 0.059 Uiso 1 1 calc R . .
C38 C 0.2741(3) 0.5794(2) 0.00749(13) 0.0546(7) Uani 1 1 d . . .
H38 H 0.2481 0.6601 -0.0248 0.066 Uiso 1 1 calc R . .
C39 C 0.2537(2) 0.4929(2) -0.01661(11) 0.0382(5) Uani 1 1 d . . .
H39 H 0.2142 0.5136 -0.0657 0.046 Uiso 1 1 calc R . .
C40 C 0.2908(2) 0.3769(2) 0.03047(12) 0.0377(5) Uani 1 1 d . . .
H40 H 0.2765 0.3171 0.014 0.045 Uiso 1 1 calc R . .
C41 C 0.3491(2) 0.34606(18) 0.10218(11) 0.0326(4) Uani 1 1 d . . .
H41 H 0.3736 0.2655 0.1344 0.039 Uiso 1 1 calc R . .
O1 O 0.44070(15) 0.26900(14) 0.42423(8) 0.0366(3) Uani 1 1 d . . .
O2 O 0.67982(13) 0.22783(12) 0.14320(7) 0.0244(2) Uani 1 1 d . . .
O3 O 0.77157(16) -0.31782(16) 0.37295(9) 0.0462(4) Uani 1 1 d . . .
O4 O 0.38998(14) -0.18123(15) 0.26031(9) 0.0377(3) Uani 1 1 d . . .
O5 O 0.7615(2) -0.37504(15) 0.15844(10) 0.0508(4) Uani 1 1 d . . .
P1 P 0.73690(4) 0.25841(4) 0.31048(2) 0.02033(8) Uani 1 1 d . . .
P2 P 0.44854(4) 0.39407(4) 0.22156(2) 0.02028(8) Uani 1 1 d . . .
S1 S 0.69914(4) 0.00141(4) 0.35375(2) 0.02031(8) Uani 1 1 d . . .
S2 S 0.40774(4) 0.13588(4) 0.27196(2) 0.02032(8) Uani 1 1 d . . .
S3 S 0.81337(4) -0.09557(4) 0.21364(2) 0.02125(8) Uani 1 1 d . . .
S4 S 0.52530(4) 0.01635(4) 0.13900(2) 0.01984(8) Uani 1 1 d . . .
Fe1 Fe 0.56584(2) 0.20269(2) 0.297158(13) 0.01789(5) Uani 1 1 d . . .
Fe2 Fe 0.61574(2) 0.03410(2) 0.237504(13) 0.01757(5) Uani 1 1 d . . .
Fe3 Fe 0.65109(2) -0.16979(2) 0.221074(14) 0.02154(6) Uani 1 1 d . . .
C42 C 0.4116(8) 0.5258(7) 0.4887(5) 0.081(2) Uiso 0.5 1 d PD . .
Cl1 Cl 0.4929(4) 0.4001(3) 0.5636(2) 0.0688(8) Uani 0.5 1 d PD . .
Cl2 Cl 0.5393(7) 0.5718(5) 0.4416(3) 0.140(2) Uani 0.5 1 d PD . .
H42A H 0.355(7) 0.595(4) 0.506(4) 0.167 Uiso 0.5 1 d PD . .
H42B H 0.368(7) 0.504(6) 0.453(3) 0.167 Uiso 0.5 1 d PD . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.154(2) . ?
C1 Fe1 1.7544(18) . ?
C2 O2 1.177(2) . ?
C2 Fe2 1.7768(17) . ?
C2 Fe1 2.2719(17) . ?
C3 O3 1.144(2) . ?
C3 Fe3 1.789(2) . ?
C4 O4 1.144(2) . ?
C4 Fe3 1.7888(18) . ?
C5 O5 1.140(2) . ?
C5 Fe3 1.803(2) . ?
C6 C7 1.518(2) . ?
C6 S1 1.8353(17) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.516(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 S2 1.8277(18) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.538(2) . ?
C9 S3 1.8365(18) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.533(2) . ?
C10 C14 1.546(3) . ?
C10 C12 1.559(2) . ?
C11 S4 1.8341(17) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.519(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.528(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.534(3) . ?
C16 P1 1.8378(18) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 P2 1.8417(17) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.378(3) . ?
C18 C23 1.394(3) . ?
C18 P1 1.8340(18) . ?
C19 C20 1.399(3) . ?
C19 H19 0.95 . ?
C20 C21 1.371(3) . ?
C20 H20 0.95 . ?
C21 C22 1.380(4) . ?
C21 H21 0.95 . ?
C22 C23 1.387(3) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C24 C25 1.391(3) . ?
C24 C29 1.394(3) . ?
C24 P1 1.8293(17) . ?
C25 C26 1.391(3) . ?
C25 H25 0.95 . ?
C26 C27 1.389(3) . ?
C26 H26 0.95 . ?
C27 C28 1.375(3) . ?
C27 H27 0.95 . ?
C28 C29 1.393(3) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C35 1.386(3) . ?
C30 C31 1.393(3) . ?
C30 P2 1.8227(18) . ?
C31 C32 1.385(3) . ?
C31 H31 0.95 . ?
C32 C33 1.386(4) . ?
C32 H32 0.95 . ?
C33 C34 1.377(3) . ?
C33 H33 0.95 . ?
C34 C35 1.388(3) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 C37 1.386(3) . ?
C36 C41 1.387(3) . ?
C36 P2 1.8322(18) . ?
C37 C38 1.388(3) . ?
C37 H37 0.95 . ?
C38 C39 1.375(3) . ?
C38 H38 0.95 . ?
C39 C40 1.370(3) . ?
C39 H39 0.95 . ?
C40 C41 1.389(3) . ?
C40 H40 0.95 . ?
C41 H41 0.95 . ?
P1 Fe1 2.2436(5) . ?
P2 Fe1 2.2533(5) . ?
S1 Fe2 2.2570(5) . ?
S1 Fe1 2.2751(5) . ?
S2 Fe1 2.2728(4) . ?
S2 Fe2 2.2772(5) . ?
S3 Fe2 2.2297(5) . ?
S3 Fe3 2.2586(5) . ?
S4 Fe2 2.2231(5) . ?
S4 Fe3 2.2741(5) . ?
Fe1 Fe2 2.5356(3) . ?
Fe2 Fe3 2.5290(3) . ?
C42 Cl2 1.454(9) 2_666 ?
C42 Cl1 1.712(8) . ?
C42 C42 1.757(15) 2_666 ?
C42 Cl1 1.759(9) 2_666 ?
C42 Cl2 1.817(9) . ?
C42 H42A 0.97(2) . ?
C42 H42B 0.98(2) . ?
Cl1 Cl2 0.370(9) 2_666 ?
Cl1 C42 1.759(9) 2_666 ?
Cl2 Cl1 0.370(9) 2_666 ?
Cl2 C42 1.454(9) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 176.91(17) . . ?
O2 C2 Fe2 155.91(15) . . ?
O2 C2 Fe1 127.62(13) . . ?
Fe2 C2 Fe1 76.47(6) . . ?
O3 C3 Fe3 178.37(17) . . ?
O4 C4 Fe3 177.93(17) . . ?
O5 C5 Fe3 175.1(2) . . ?
C7 C6 S1 116.59(12) . . ?
C7 C6 H6A 108.1 . . ?
S1 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
S1 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C6 115.05(15) . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 S2 115.67(12) . . ?
C7 C8 H8A 108.4 . . ?
S2 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
S2 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 S3 122.66(11) . . ?
C10 C9 H9A 106.7 . . ?
S3 C9 H9A 106.7 . . ?
C10 C9 H9B 106.7 . . ?
S3 C9 H9B 106.7 . . ?
H9A C9 H9B 106.6 . . ?
C11 C10 C9 112.62(14) . . ?
C11 C10 C14 108.89(13) . . ?
C9 C10 C14 113.30(15) . . ?
C11 C10 C12 107.16(14) . . ?
C9 C10 C12 105.08(13) . . ?
C14 C10 C12 109.52(14) . . ?
C10 C11 S4 120.57(12) . . ?
C10 C11 H11A 107.2 . . ?
S4 C11 H11A 107.2 . . ?
C10 C11 H11B 107.2 . . ?
S4 C11 H11B 107.2 . . ?
H11A C11 H11B 106.8 . . ?
C13 C12 C10 117.14(15) . . ?
C13 C12 H12A 108 . . ?
C10 C12 H12A 108 . . ?
C13 C12 H12B 108 . . ?
C10 C12 H12B 108 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 116.35(16) . . ?
C15 C14 H14A 108.2 . . ?
C10 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C10 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 108.61(12) . . ?
C17 C16 H16A 110 . . ?
P1 C16 H16A 110 . . ?
C17 C16 H16B 110 . . ?
P1 C16 H16B 110 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 P2 109.30(12) . . ?
C16 C17 H17A 109.8 . . ?
P2 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
P2 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C23 118.52(18) . . ?
C19 C18 P1 122.69(14) . . ?
C23 C18 P1 118.78(15) . . ?
C18 C19 C20 120.43(19) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.5(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C25 C24 C29 118.81(17) . . ?
C25 C24 P1 117.69(13) . . ?
C29 C24 P1 123.49(14) . . ?
C26 C25 C24 120.74(18) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 119.86(19) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 120.23(19) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C35 C30 C31 118.64(18) . . ?
C35 C30 P2 122.44(14) . . ?
C31 C30 P2 118.86(14) . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.3(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C30 C35 C34 121.0(2) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C41 117.84(18) . . ?
C37 C36 P2 120.15(15) . . ?
C41 C36 P2 122.00(14) . . ?
C36 C37 C38 121.2(2) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120 . . ?
C37 C38 H38 120 . . ?
C40 C39 C38 119.7(2) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.85(18) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C24 P1 C18 100.74(8) . . ?
C24 P1 C16 105.16(8) . . ?
C18 P1 C16 102.23(9) . . ?
C24 P1 Fe1 120.12(6) . . ?
C18 P1 Fe1 120.45(6) . . ?
C16 P1 Fe1 105.96(6) . . ?
C30 P2 C36 101.62(8) . . ?
C30 P2 C17 105.00(8) . . ?
C36 P2 C17 103.04(8) . . ?
C30 P2 Fe1 113.30(6) . . ?
C36 P2 Fe1 124.81(6) . . ?
C17 P2 Fe1 107.15(6) . . ?
C6 S1 Fe2 114.32(6) . . ?
C6 S1 Fe1 109.35(6) . . ?
Fe2 S1 Fe1 68.040(14) . . ?
C8 S2 Fe1 109.57(6) . . ?
C8 S2 Fe2 115.00(6) . . ?
Fe1 S2 Fe2 67.736(13) . . ?
C9 S3 Fe2 110.36(6) . . ?
C9 S3 Fe3 115.31(6) . . ?
Fe2 S3 Fe3 68.588(14) . . ?
C11 S4 Fe2 110.38(6) . . ?
C11 S4 Fe3 117.12(6) . . ?
Fe2 S4 Fe3 68.425(14) . . ?
C1 Fe1 P1 92.72(6) . . ?
C1 Fe1 P2 91.59(6) . . ?
P1 Fe1 P2 87.365(17) . . ?
C1 Fe1 C2 174.84(7) . . ?
P1 Fe1 C2 88.22(4) . . ?
P2 Fe1 C2 83.38(4) . . ?
C1 Fe1 S2 94.82(6) . . ?
P1 Fe1 S2 172.389(19) . . ?
P2 Fe1 S2 93.447(17) . . ?
C2 Fe1 S2 84.36(4) . . ?
C1 Fe1 S1 99.18(6) . . ?
P1 Fe1 S1 92.544(17) . . ?
P2 Fe1 S1 169.220(19) . . ?
C2 Fe1 S1 85.84(4) . . ?
S2 Fe1 S1 85.243(16) . . ?
C1 Fe1 Fe2 139.88(6) . . ?
P1 Fe1 Fe2 116.692(15) . . ?
P2 Fe1 Fe2 115.025(15) . . ?
C2 Fe1 Fe2 42.94(4) . . ?
S2 Fe1 Fe2 56.214(13) . . ?
S1 Fe1 Fe2 55.641(13) . . ?
C2 Fe2 S4 97.25(5) . . ?
C2 Fe2 S3 93.37(5) . . ?
S4 Fe2 S3 85.129(17) . . ?
C2 Fe2 S1 99.60(5) . . ?
S4 Fe2 S1 163.134(19) . . ?
S3 Fe2 S1 92.934(17) . . ?
C2 Fe2 S2 96.89(5) . . ?
S4 Fe2 S2 93.365(16) . . ?
S3 Fe2 S2 169.744(18) . . ?
S1 Fe2 S2 85.562(16) . . ?
C2 Fe2 Fe3 138.57(6) . . ?
S4 Fe2 Fe3 56.743(13) . . ?
S3 Fe2 Fe3 56.246(13) . . ?
S1 Fe2 Fe3 108.563(15) . . ?
S2 Fe2 Fe3 114.677(15) . . ?
C2 Fe2 Fe1 60.59(5) . . ?
S4 Fe2 Fe1 135.369(15) . . ?
S3 Fe2 Fe1 130.665(15) . . ?
S1 Fe2 Fe1 56.319(13) . . ?
S2 Fe2 Fe1 56.050(12) . . ?
Fe3 Fe2 Fe1 160.464(13) . . ?
C4 Fe3 C3 90.17(8) . . ?
C4 Fe3 C5 99.73(9) . . ?
C3 Fe3 C5 97.08(10) . . ?
C4 Fe3 S3 155.58(6) . . ?
C3 Fe3 S3 87.45(6) . . ?
C5 Fe3 S3 104.69(6) . . ?
C4 Fe3 S4 86.43(6) . . ?
C3 Fe3 S4 149.17(7) . . ?
C5 Fe3 S4 113.70(7) . . ?
S3 Fe3 S4 83.287(16) . . ?
C4 Fe3 Fe2 101.03(6) . . ?
C3 Fe3 Fe2 96.07(7) . . ?
C5 Fe3 Fe2 155.32(6) . . ?
S3 Fe3 Fe2 55.166(13) . . ?
S4 Fe3 Fe2 54.832(12) . . ?
Cl2 C42 Cl1 9.6(4) 2_666 . ?
Cl2 C42 C42 68.2(5) 2_666 2_666 ?
Cl1 C42 C42 60.9(5) . 2_666 ?
Cl2 C42 Cl1 126.1(6) 2_666 2_666 ?
Cl1 C42 Cl1 119.2(4) . 2_666 ?
C42 C42 Cl1 58.3(4) 2_666 2_666 ?
Cl2 C42 Cl2 116.2(5) 2_666 . ?
Cl1 C42 Cl2 108.6(5) . . ?
C42 C42 Cl2 48.0(4) 2_666 . ?
Cl1 C42 Cl2 11.7(3) 2_666 . ?
Cl2 C42 H42A 101(4) 2_666 . ?
Cl1 C42 H42A 109(4) . . ?
C42 C42 H42A 114(5) 2_666 . ?
Cl1 C42 H42A 95(4) 2_666 . ?
Cl2 C42 H42A 104(4) . . ?
Cl2 C42 H42B 111(4) 2_666 . ?
Cl1 C42 H42B 110(4) . . ?
C42 C42 H42B 126(5) 2_666 . ?
Cl1 C42 H42B 105(4) 2_666 . ?
Cl2 C42 H42B 106(4) . . ?
H42A C42 H42B 118(5) . . ?
Cl2 Cl1 C42 41.1(12) 2_666 . ?
Cl2 Cl1 C42 93.2(13) 2_666 2_666 ?
C42 Cl1 C42 60.8(4) . 2_666 ?
Cl1 Cl2 C42 129.3(15) 2_666 2_666 ?
Cl1 Cl2 C42 75.1(14) 2_666 . ?
C42 Cl2 C42 63.8(5) 2_666 . ?

#----------------------------------------------------------------------------#
#                   SHELXL.RES FILE                                          #
#----------------------------------------------------------------------------#

_iucr_refine_instruction_details 
;
TITL AH47-a_150K in P-1
CELL  0.71073  10.7156  12.4815  18.9827   73.604   89.158   66.590
ZERR     1.00   0.0002   0.0002   0.0004    0.002    0.002    0.002
LATT   1
SFAC  C    H    O    P    S    FE   CL
UNIT  83   90   10   4    8    6    2
MERG   2
OMIT     1   2   1
OMIT     0   0   3
OMIT     0   1   3
SHEL  13 0.7
DFIX  1.79 C42 CL1 C42 CL2
DANG  2.91 CL1 CL2
DFIX  0.99 C42 H42A C42 H42B
DANG  1.61 H42A H42B
SADI  0.10 CL1 H42A CL1 H42B CL2 H42A CL2 H42B
FMAP   2
PLAN   25
SIZE     0.17   0.40   0.55
ACTA
BOND   $H
L.S.   4
TEMP  -123.00
WGHT    0.039300    1.279800
FVAR       2.97611
MOLE    1
C1    1    0.492723    0.244181    0.373965    11.00000    0.02474    0.02340 =
         0.02157   -0.00333    0.00048   -0.00981
C2    1    0.646006    0.165218    0.191226    11.00000    0.02057    0.02181 =
         0.02025   -0.00605    0.00036   -0.00922
C3    1    0.726286   -0.259826    0.313531    11.00000    0.02368    0.02762 =
         0.03530   -0.00303    0.00526   -0.01011
C4    1    0.491295   -0.176747    0.243712    11.00000    0.02976    0.02539 =
         0.02449   -0.00390    0.00058   -0.01435
C5    1    0.717113   -0.292041    0.179634    11.00000    0.04312    0.02395 =
         0.03384   -0.00666    0.01168   -0.01876
C6    1    0.609425   -0.061222    0.425976    11.00000    0.03208    0.02698 =
         0.01602   -0.00034    0.00255   -0.01484
AFIX  23
H6A   2    0.674146   -0.144475    0.455042    11.00000   -1.20000
H6B   2    0.584673   -0.010137    0.459774    11.00000   -1.20000
AFIX   0
C7    1    0.480866   -0.069276    0.400222    11.00000    0.03345    0.03063 =
         0.02028   -0.00305    0.00627   -0.01908
AFIX  23
H7A   2    0.505747   -0.123275    0.368149    11.00000   -1.20000
H7B   2    0.445529   -0.108409    0.443960    11.00000   -1.20000
AFIX   0
C8    1    0.367005    0.052219    0.358271    11.00000    0.02530    0.03234 =
         0.02358   -0.00660    0.00779   -0.01609
AFIX  23
H8A   2    0.340253    0.105093    0.391017    11.00000   -1.20000
H8B   2    0.286587    0.037155    0.347047    11.00000   -1.20000
AFIX   0
C9    1    0.849039   -0.033138    0.119581    11.00000    0.02090    0.03090 =
         0.02205   -0.00847    0.00439   -0.01389
AFIX  23
H9A   2    0.856008    0.044385    0.117605    11.00000   -1.20000
H9B   2    0.941258   -0.090558    0.113848    11.00000   -1.20000
AFIX   0
C10   1    0.755205   -0.005921    0.050407    11.00000    0.02442    0.02846 =
         0.02135   -0.00849    0.00488   -0.01585
C11   1    0.603905    0.066218    0.056749    11.00000    0.02533    0.02557 =
         0.01820   -0.00475    0.00210   -0.01337
AFIX  23
H11A  2    0.550354    0.069550    0.013517    11.00000   -1.20000
H11B  2    0.590967    0.151273    0.051525    11.00000   -1.20000
AFIX   0
C12   1    0.798526    0.078095   -0.013230    11.00000    0.03141    0.03788 =
         0.02505   -0.00817    0.00657   -0.02249
AFIX  23
H12A  2    0.798801    0.146386    0.003398    11.00000   -1.20000
H12B  2    0.893813    0.030131   -0.020797    11.00000   -1.20000
AFIX   0
C13   1    0.711797    0.132555   -0.087484    11.00000    0.04776    0.03649 =
         0.02457   -0.00553    0.00330   -0.02468
AFIX 137
H13A  2    0.708469    0.066548   -0.104600    11.00000   -1.50000
H13B  2    0.752128    0.179293   -0.123471    11.00000   -1.50000
H13C  2    0.618848    0.186955   -0.082280    11.00000   -1.50000
AFIX   0
C14   1    0.770989   -0.122182    0.030447    11.00000    0.03000    0.03083 =
         0.02807   -0.01273    0.00702   -0.01710
AFIX  23
H14A  2    0.719114   -0.161952    0.063382    11.00000   -1.20000
H14B  2    0.727866   -0.096589   -0.020731    11.00000   -1.20000
AFIX   0
C15   1    0.917094   -0.217569    0.035792    11.00000    0.03368    0.05061 =
         0.08888   -0.04517    0.01316   -0.01766
AFIX 137
H15A  2    0.972120   -0.178462    0.006535    11.00000   -1.50000
H15B  2    0.915855   -0.282421    0.016729    11.00000   -1.50000
H15C  2    0.957024   -0.253008    0.087542    11.00000   -1.50000
AFIX   0
C16   1    0.660512    0.426682    0.279890    11.00000    0.02605    0.02357 =
         0.02882   -0.00788    0.00363   -0.01298
AFIX  23
H16A  2    0.607953    0.457784    0.318509    11.00000   -1.20000
H16B  2    0.733339    0.457299    0.271069    11.00000   -1.20000
AFIX   0
C17   1    0.565428    0.471802    0.208320    11.00000    0.02728    0.02145 =
         0.02839   -0.00298    0.00323   -0.01274
AFIX  23
H17A  2    0.620318    0.453944    0.167370    11.00000   -1.20000
H17B  2    0.512034    0.561467    0.195286    11.00000   -1.20000
AFIX   0
C18   1    0.821789    0.222573    0.402538    11.00000    0.02824    0.03020 =
         0.02403   -0.00776    0.00017   -0.01467
C19   1    0.797415    0.148302    0.465074    11.00000    0.03480    0.04253 =
         0.02332   -0.00521   -0.00036   -0.02118
AFIX  43
H19   2    0.735418    0.112481    0.461220    11.00000   -1.20000
AFIX   0
C20   1    0.863349    0.125308    0.534182    11.00000    0.04137    0.05136 =
         0.02251   -0.00400   -0.00349   -0.02047
AFIX  43
H20   2    0.846298    0.073485    0.576888    11.00000   -1.20000
AFIX   0
C21   1    0.952396    0.176959    0.540789    11.00000    0.03931    0.04690 =
         0.02821   -0.01188   -0.00783   -0.01454
AFIX  43
H21   2    0.994639    0.163274    0.588037    11.00000   -1.20000
AFIX   0
C22   1    0.980205    0.248963    0.478307    11.00000    0.06773    0.07696 =
         0.04256   -0.00749   -0.01357   -0.05107
AFIX  43
H22   2    1.043277    0.283603    0.482406    11.00000   -1.20000
AFIX   0
C23   1    0.916329    0.270888    0.409551    11.00000    0.06666    0.07215 =
         0.03121   -0.00213   -0.00726   -0.05352
AFIX  43
H23   2    0.937251    0.319409    0.366725    11.00000   -1.20000
AFIX   0
C24   1    0.884962    0.214120    0.258856    11.00000    0.01977    0.02724 =
         0.02118   -0.00512   -0.00036   -0.01003
C25   1    0.958589    0.089956    0.267997    11.00000    0.02338    0.03087 =
         0.03455   -0.00849    0.00288   -0.01210
AFIX  43
H25   2    0.930820    0.031937    0.300193    11.00000   -1.20000
AFIX   0
C26   1    1.072378    0.049802    0.230539    11.00000    0.02359    0.03838 =
         0.04526   -0.01834    0.00296   -0.00945
AFIX  43
H26   2    1.121493   -0.035158    0.236853    11.00000   -1.20000
AFIX   0
C27   1    1.114070    0.134189    0.183873    11.00000    0.02606    0.05378 =
         0.03970   -0.02073    0.00996   -0.01611
AFIX  43
H27   2    1.192429    0.107001    0.158670    11.00000   -1.20000
AFIX   0
C28   1    1.041661    0.257201    0.174229    11.00000    0.03421    0.04731 =
         0.03517   -0.00894    0.01230   -0.02234
AFIX  43
H28   2    1.069782    0.314850    0.141914    11.00000   -1.20000
AFIX   0
C29   1    0.927399    0.297895    0.211490    11.00000    0.02901    0.03212 =
         0.02996   -0.00528    0.00484   -0.01487
AFIX  43
H29   2    0.878224    0.383028    0.204599    11.00000   -1.20000
AFIX   0
C30   1    0.305175    0.486481    0.261639    11.00000    0.02288    0.02115 =
         0.02523   -0.00592    0.00032   -0.00651
C31   1    0.191781    0.457842    0.271531    11.00000    0.02897    0.03552 =
         0.05865   -0.02110    0.01044   -0.01544
AFIX  43
H31   2    0.187392    0.395019    0.254114    11.00000   -1.20000
AFIX   0
C32   1    0.085399    0.520472    0.306624    11.00000    0.02788    0.04815 =
         0.07561   -0.02749    0.01896   -0.01715
AFIX  43
H32   2    0.008990    0.499630    0.313758    11.00000   -1.20000
AFIX   0
C33   1    0.089834    0.613431    0.331398    11.00000    0.02996    0.05337 =
         0.06387   -0.03282    0.01444   -0.00927
AFIX  43
H33   2    0.016956    0.655886    0.355719    11.00000   -1.20000
AFIX   0
C34   1    0.200336    0.643968    0.320601    11.00000    0.03742    0.05490 =
         0.07952   -0.04676    0.01439   -0.01603
AFIX  43
H34   2    0.203396    0.708169    0.337020    11.00000   -1.20000
AFIX   0
C35   1    0.307209    0.580867    0.285714    11.00000    0.02816    0.03946 =
         0.06098   -0.02923    0.00946   -0.01396
AFIX  43
H35   2    0.382904    0.602679    0.278217    11.00000   -1.20000
AFIX   0
C36   1    0.371962    0.431509    0.127348    11.00000    0.02677    0.02212 =
         0.01999   -0.00397    0.00070   -0.00739
C37   1    0.332647    0.548720    0.079068    11.00000    0.08927    0.02698 =
         0.02816   -0.00106   -0.01115   -0.02456
AFIX  43
H37   2    0.346031    0.609157    0.095273    11.00000   -1.20000
AFIX   0
C38   1    0.274090    0.579396    0.007492    11.00000    0.09610    0.03094 =
         0.02629    0.00419   -0.01037   -0.02364
AFIX  43
H38   2    0.248082    0.660131   -0.024838    11.00000   -1.20000
AFIX   0
C39   1    0.253734    0.492937   -0.016609    11.00000    0.04947    0.03754 =
         0.01920   -0.00364   -0.00403   -0.01248
AFIX  43
H39   2    0.214193    0.513565   -0.065664    11.00000   -1.20000
AFIX   0
C40   1    0.290759    0.376852    0.030473    11.00000    0.04616    0.03438 =
         0.03065   -0.00548   -0.01021   -0.01710
AFIX  43
H40   2    0.276453    0.317074    0.013975    11.00000   -1.20000
AFIX   0
C41   1    0.349085    0.346060    0.102180    11.00000    0.03885    0.02636 =
         0.02773    0.00130   -0.00947   -0.01437
AFIX  43
H41   2    0.373619    0.265454    0.134395    11.00000   -1.20000
AFIX   0
O1    3    0.440700    0.269000    0.424229    11.00000    0.04021    0.04122 =
         0.02385   -0.01140    0.00881   -0.01137
O2    3    0.679824    0.227828    0.143204    11.00000    0.03024    0.02515 =
         0.02004   -0.00423    0.00387   -0.01534
O3    3    0.771575   -0.317821    0.372954    11.00000    0.03599    0.04649 =
         0.03608    0.00841    0.00010   -0.01081
O4    3    0.389975   -0.181227    0.260315    11.00000    0.03092    0.04717 =
         0.03831   -0.00676    0.00494   -0.02362
O5    3    0.761532   -0.375040    0.158444    11.00000    0.08221    0.02868 =
         0.05061   -0.01870    0.02699   -0.02806
P1    4    0.736901    0.258414    0.310479    11.00000    0.02134    0.02202 =
         0.01898   -0.00465    0.00161   -0.01126
P2    4    0.448544    0.394075    0.221563    11.00000    0.02172    0.01821 =
         0.01970   -0.00350    0.00136   -0.00845
S1    5    0.699135    0.001408    0.353745    11.00000    0.02090    0.02094 =
         0.01687   -0.00164    0.00020   -0.00903
S2    5    0.407742    0.135881    0.271962    11.00000    0.01927    0.02224 =
         0.01923   -0.00372    0.00198   -0.00999
S3    5    0.813371   -0.095567    0.213643    11.00000    0.01871    0.02204 =
         0.02206   -0.00507    0.00171   -0.00847
S4    5    0.525304    0.016350    0.139001    11.00000    0.01912    0.02211 =
         0.01996   -0.00543    0.00183   -0.01072
FE1   6    0.565837    0.202692    0.297158    11.00000    0.01858    0.01831 =
         0.01636   -0.00320    0.00157   -0.00850
FE2   6    0.615736    0.034104    0.237504    11.00000    0.01836    0.01789 =
         0.01618   -0.00310    0.00132   -0.00851
FE3   6    0.651091   -0.169790    0.221074    11.00000    0.02221    0.01885 =
         0.02429   -0.00495    0.00395   -0.01026
MOLE    2
C42   1    0.411597    0.525787    0.488735    10.50000    0.08120
CL1   7    0.492867    0.400093    0.563561    10.50000    0.08871    0.05649 =
         0.06214   -0.00432   -0.01363   -0.03907
CL2   7    0.539271    0.571849    0.441570    10.50000    0.24649    0.18629 =
         0.08108   -0.06720    0.08580   -0.16840
H42A  2    0.355204    0.594913    0.505541    10.50000   -1.20000
H42B  2    0.367864    0.503884    0.453475    10.50000   -1.20000
HKLF    4
 
REM  AH47-a_150K in P-1
REM R1 =  0.0350 for  11738 Fo > 4sig(Fo)  and  0.0435 for all  13550 data
REM    526 parameters refined using     12 restraints
 
END
 
WGHT      0.0393      1.2798
REM Highest difference peak  0.587,  deepest hole -0.564,  1-sigma level  0.083
Q1    1   0.6166  0.4452  0.2383  11.00000  0.05    0.57
Q2    1   0.5903  0.0152  0.2815  11.00000  0.05    0.51
Q3    1   0.5207  0.4312  0.2149  11.00000  0.05    0.49
Q4    1   0.6620  0.2267  0.2992  11.00000  0.05    0.49
Q5    1   0.7028  0.3502  0.2934  11.00000  0.05    0.47
Q6    1   0.9321  0.1475  0.2782  11.00000  0.05    0.47
Q7    1   0.5374  0.4042  0.3189  11.00000  0.05    0.46
Q8    1   0.4817  0.1947  0.2047  11.00000  0.05    0.46
Q9    1   0.6057  0.2283  0.2479  11.00000  0.05    0.46
Q10   1   0.4953  0.2173  0.1584  11.00000  0.05    0.44
Q11   1   0.4073  0.5162  0.0720  11.00000  0.05    0.43
Q12   1   0.7422 -0.1297  0.2144  11.00000  0.05    0.43
Q13   1   0.6997 -0.3380  0.1594  11.00000  0.05    0.43
Q14   1   0.7673 -0.0572  0.0350  11.00000  0.05    0.43
Q15   1   0.3806  0.5282  0.5371  11.00000  0.05    0.43
Q16   1   0.6374  0.0409 -0.1313  11.00000  0.05    0.43
Q17   1   0.5630  0.2868  0.2415  11.00000  0.05    0.42
Q18   1   0.7954 -0.0174  0.0810  11.00000  0.05    0.41
Q19   1   0.4435  0.5641  0.4999  11.00000  0.05    0.41
Q20   1   0.3544  0.5396  0.0033  11.00000  0.05    0.41
Q21   1   0.6952 -0.1976  0.2709  11.00000  0.05    0.41
Q22   1   0.6946  0.0555  0.2345  11.00000  0.05    0.40
Q23   1   0.6826  0.0262  0.0563  11.00000  0.05    0.40
Q24   1   0.5633  0.3839  0.5414  11.00000  0.05    0.40
Q25   1   0.2837  0.3277  0.2126  11.00000  0.05    0.39
;

#----------------------------------------------------------------------------#
#                   END OF CIF                                               #
#----------------------------------------------------------------------------#
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_ah38-a_150k
_database_code_depnum_ccdc_archive 'CCDC 2045241'
loop_
_audit_author_name
_audit_author_address
'Francois Michaud'
;UBO
France
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_date             2017-09-15T19:10:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H48 Fe3 O5 P2 S4'
_chemical_formula_sum            'C51 H48 Fe3 O5 P2 S4'
_chemical_formula_weight         1098.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  -P2yn
_symmetry_Int_Tables_number      14
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                   12.9425(4)
_cell_length_b                   19.4734(5)
_cell_length_c                   19.9676(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.110(3)
_cell_angle_gamma                90
_cell_volume                     5031.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9301
_cell_measurement_theta_min      3.564
_cell_measurement_theta_max      28.471

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       
'rectangular plate // (-1 0 1), long axis [0 1 0]'
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.03
-1 0 0 0.055
-1 -2 -5 0.07
1 -3 -1 0.115
0 -1 0 0.135
0 1 0 0.135
0 0 -1 0.065
0 0 1 0.095
1 0 -1 0.01
-3 -1 0 0.05
1 0 1 0.09

_exptl_crystal_recrystallization_method 
'from solution in ??? at ??? temperatureby slow evaporation of solvent???'
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.7797
_exptl_absorpt_correction_T_max  0.9562

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0090096
_diffrn_orient_matrix_ub_12      -0.0049201
_diffrn_orient_matrix_ub_13      0.0348275
_diffrn_orient_matrix_ub_21      -0.0478374
_diffrn_orient_matrix_ub_22      -0.0174816
_diffrn_orient_matrix_ub_23      0.0022863
_diffrn_orient_matrix_ub_31      0.0251513
_diffrn_orient_matrix_ub_32      -0.0315794
_diffrn_orient_matrix_ub_33      -0.0066911
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_number            28957
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.3
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             10255
_reflns_number_gt                7644
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0463P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10255
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
C1 C 0.3954(3) 0.42179(16) 0.09665(17) 0.0303(8) Uani 1 1 d . . .
C2 C 0.3089(2) 0.46082(14) 0.28363(14) 0.0213(7) Uani 1 1 d . . .
C3 C 0.4889(3) 0.67860(17) 0.26844(17) 0.0336(8) Uani 1 1 d . . .
C4 C 0.6245(3) 0.59553(17) 0.32106(19) 0.0393(9) Uani 1 1 d . . .
C5 C 0.5173(3) 0.68339(17) 0.39936(18) 0.0384(9) Uani 1 1 d . . .
C6 C 0.4737(3) 0.58063(17) 0.11450(16) 0.0339(8) Uani 1 1 d . . .
H6A H 0.4668 0.555 0.0718 0.041 Uiso 1 1 calc R . .
H6B H 0.4671 0.6301 0.1037 0.041 Uiso 1 1 calc R . .
C7 C 0.5815(3) 0.56824(17) 0.14319(18) 0.0356(8) Uani 1 1 d . . .
H7A H 0.6323 0.5847 0.1104 0.043 Uiso 1 1 calc R . .
H7B H 0.5904 0.5963 0.1842 0.043 Uiso 1 1 calc R . .
C8 C 0.6063(3) 0.49423(17) 0.16040(17) 0.0346(8) Uani 1 1 d . . .
H8A H 0.679 0.492 0.1766 0.042 Uiso 1 1 calc R . .
H8B H 0.6012 0.4668 0.1187 0.042 Uiso 1 1 calc R . .
C9 C 0.1582(3) 0.33980(15) 0.18061(17) 0.0311(8) Uani 1 1 d . . .
H9A H 0.146 0.3366 0.2293 0.037 Uiso 1 1 calc R . .
H9B H 0.0944 0.3253 0.1563 0.037 Uiso 1 1 calc R . .
C10 C 0.2479(3) 0.29393(15) 0.16165(17) 0.0318(8) Uani 1 1 d . . .
H10A H 0.2558 0.2938 0.1124 0.038 Uiso 1 1 calc R . .
H10B H 0.235 0.2462 0.1765 0.038 Uiso 1 1 calc R . .
C11 C 0.1555(3) 0.43709(15) 0.06930(16) 0.0287(7) Uani 1 1 d . . .
C12 C 0.1127(3) 0.38491(18) 0.03106(19) 0.0471(10) Uani 1 1 d . . .
H12 H 0.0983 0.3419 0.0513 0.057 Uiso 1 1 calc R . .
C13 C 0.0905(4) 0.3944(2) -0.0364(2) 0.0610(13) Uani 1 1 d . . .
H13 H 0.0627 0.3576 -0.0622 0.073 Uiso 1 1 calc R . .
C14 C 0.1083(3) 0.4560(2) -0.06598(19) 0.0521(11) Uani 1 1 d . . .
H14 H 0.0917 0.4626 -0.1121 0.062 Uiso 1 1 calc R . .
C15 C 0.1504(4) 0.5086(2) -0.0291(2) 0.0592(13) Uani 1 1 d . . .
H15 H 0.1629 0.5517 -0.0497 0.071 Uiso 1 1 calc R . .
C16 C 0.1745(3) 0.49927(19) 0.03774(19) 0.0466(10) Uani 1 1 d . . .
H16 H 0.2046 0.5359 0.0627 0.056 Uiso 1 1 calc R . .
C17 C 0.0918(3) 0.47959(17) 0.19849(16) 0.0306(8) Uani 1 1 d . . .
C18 C -0.0015(3) 0.4510(2) 0.2170(2) 0.0451(10) Uani 1 1 d . . .
H18 H -0.0145 0.4036 0.209 0.054 Uiso 1 1 calc R . .
C19 C -0.0767(3) 0.4912(2) 0.2474(2) 0.0511(11) Uani 1 1 d . . .
H19 H -0.1401 0.471 0.2602 0.061 Uiso 1 1 calc R . .
C20 C -0.0597(3) 0.5592(2) 0.2589(2) 0.0531(11) Uani 1 1 d . . .
H20 H -0.111 0.5864 0.2796 0.064 Uiso 1 1 calc R . .
C21 C 0.0315(3) 0.5880(2) 0.2406(2) 0.0623(13) Uani 1 1 d . . .
H21 H 0.0435 0.6355 0.2484 0.075 Uiso 1 1 calc R . .
C22 C 0.1069(3) 0.54840(18) 0.2106(2) 0.0457(10) Uani 1 1 d . . .
H22 H 0.1701 0.5692 0.1982 0.055 Uiso 1 1 calc R . .
C23 C 0.3624(2) 0.29391(14) 0.28851(16) 0.0253(7) Uani 1 1 d . . .
C24 C 0.3050(3) 0.23675(16) 0.30499(16) 0.0327(8) Uani 1 1 d . . .
H24 H 0.2609 0.2159 0.2722 0.039 Uiso 1 1 calc R . .
C25 C 0.3114(3) 0.20959(17) 0.36930(17) 0.0404(9) Uani 1 1 d . . .
H25 H 0.2699 0.1712 0.3806 0.048 Uiso 1 1 calc R . .
C26 C 0.3768(3) 0.23758(16) 0.41662(17) 0.0392(9) Uani 1 1 d . . .
H26 H 0.3826 0.2178 0.46 0.047 Uiso 1 1 calc R . .
C27 C 0.4341(3) 0.29455(17) 0.40076(18) 0.0393(9) Uani 1 1 d . . .
H27 H 0.4787 0.3147 0.4336 0.047 Uiso 1 1 calc R . .
C28 C 0.4273(3) 0.32261(16) 0.33731(17) 0.0339(8) Uani 1 1 d . . .
H28 H 0.4673 0.362 0.3269 0.041 Uiso 1 1 calc R . .
C29 C 0.4700(3) 0.27744(15) 0.16801(17) 0.0321(8) Uani 1 1 d . . .
C30 C 0.4578(3) 0.2403(2) 0.1103(2) 0.0533(11) Uani 1 1 d . . .
H30 H 0.3932 0.2411 0.0869 0.064 Uiso 1 1 calc R . .
C31 C 0.5378(4) 0.2014(2) 0.0853(2) 0.0652(13) Uani 1 1 d . . .
H31 H 0.527 0.175 0.0458 0.078 Uiso 1 1 calc R . .
C32 C 0.6320(4) 0.2007(2) 0.1170(2) 0.0674(14) Uani 1 1 d . . .
H32 H 0.6878 0.1757 0.0987 0.081 Uiso 1 1 calc R . .
C33 C 0.6452(3) 0.2372(2) 0.1761(2) 0.0611(13) Uani 1 1 d . . .
H33 H 0.71 0.2362 0.1992 0.073 Uiso 1 1 calc R . .
C34 C 0.5649(3) 0.27488(19) 0.2017(2) 0.0472(10) Uani 1 1 d . . .
H34 H 0.5745 0.2992 0.2426 0.057 Uiso 1 1 calc R . .
C35 C 0.2503(2) 0.57855(16) 0.39564(15) 0.0261(7) Uani 1 1 d . . .
H35A H 0.2133 0.6191 0.413 0.031 Uiso 1 1 calc R . .
H35B H 0.1968 0.546 0.3792 0.031 Uiso 1 1 calc R . .
C36 C 0.3044(2) 0.54441(16) 0.45589(15) 0.0258(7) Uani 1 1 d . . .
C37 C 0.3803(2) 0.48918(14) 0.43445(15) 0.0226(7) Uani 1 1 d . . .
H37A H 0.3391 0.4506 0.4158 0.027 Uiso 1 1 calc R . .
H37B H 0.4155 0.4719 0.4756 0.027 Uiso 1 1 calc R . .
C38 C 0.2208(3) 0.50883(17) 0.49921(16) 0.0321(8) Uani 1 1 d . . .
H38A H 0.2556 0.4889 0.5393 0.039 Uiso 1 1 calc R . .
H38B H 0.1725 0.5445 0.5149 0.039 Uiso 1 1 calc R . .
C39 C 0.1584(3) 0.45285(18) 0.46504(16) 0.0351(8) Uani 1 1 d . . .
C40 C 0.0647(3) 0.4672(2) 0.43351(17) 0.0408(9) Uani 1 1 d . . .
H40 H 0.0383 0.5127 0.4342 0.049 Uiso 1 1 calc R . .
C41 C 0.0087(3) 0.4159(2) 0.40092(19) 0.0551(12) Uani 1 1 d . . .
H41 H -0.0559 0.4265 0.38 0.066 Uiso 1 1 calc R . .
C42 C 0.0461(4) 0.3498(2) 0.3987(2) 0.0604(13) Uani 1 1 d . . .
H42 H 0.0086 0.3151 0.3752 0.072 Uiso 1 1 calc R . .
C43 C 0.1380(4) 0.3343(2) 0.4305(2) 0.0604(13) Uani 1 1 d . . .
H43 H 0.1639 0.2887 0.4298 0.072 Uiso 1 1 calc R . .
C44 C 0.1931(3) 0.38568(18) 0.46399(19) 0.0444(10) Uani 1 1 d . . .
H44 H 0.256 0.3743 0.4866 0.053 Uiso 1 1 calc R . .
C45 C 0.3645(3) 0.59492(16) 0.50204(16) 0.0302(8) Uani 1 1 d . . .
H45A H 0.4068 0.5673 0.5339 0.036 Uiso 1 1 calc R . .
H45B H 0.413 0.6208 0.4738 0.036 Uiso 1 1 calc R . .
C46 C 0.3043(3) 0.64654(16) 0.54237(16) 0.0291(8) Uani 1 1 d . . .
C47 C 0.2720(3) 0.70895(17) 0.51572(19) 0.0423(9) Uani 1 1 d . . .
H47 H 0.2847 0.7188 0.47 0.051 Uiso 1 1 calc R . .
C48 C 0.2215(3) 0.7573(2) 0.5543(2) 0.0528(11) Uani 1 1 d . . .
H48 H 0.1997 0.7995 0.5349 0.063 Uiso 1 1 calc R . .
C49 C 0.2032(3) 0.7438(2) 0.6210(2) 0.0548(11) Uani 1 1 d . . .
H49 H 0.1689 0.7768 0.6476 0.066 Uiso 1 1 calc R . .
C50 C 0.2349(3) 0.68202(19) 0.64874(19) 0.0466(10) Uani 1 1 d . . .
H50 H 0.2225 0.6725 0.6946 0.056 Uiso 1 1 calc R . .
C51 C 0.2846(3) 0.63423(18) 0.60981(17) 0.0356(8) Uani 1 1 d . . .
H51 H 0.306 0.5919 0.6294 0.043 Uiso 1 1 calc R . .
O1 O 0.4188(2) 0.41119(13) 0.04181(12) 0.0445(6) Uani 1 1 d . . .
O2 O 0.24180(17) 0.43298(10) 0.31186(10) 0.0267(5) Uani 1 1 d . . .
O3 O 0.4848(2) 0.71786(12) 0.22579(13) 0.0477(7) Uani 1 1 d . . .
O4 O 0.7069(2) 0.57759(15) 0.31158(16) 0.0623(8) Uani 1 1 d . . .
O5 O 0.5348(3) 0.72883(14) 0.43445(13) 0.0627(9) Uani 1 1 d . . .
P1 P 0.19142(7) 0.42857(4) 0.15794(4) 0.02444(19) Uani 1 1 d . . .
P2 P 0.36492(7) 0.32763(4) 0.20271(4) 0.02544(19) Uani 1 1 d . . .
S1 S 0.36515(6) 0.55659(4) 0.16753(4) 0.02344(18) Uani 1 1 d . . .
S2 S 0.52512(6) 0.45370(4) 0.22314(4) 0.02454(18) Uani 1 1 d . . .
S3 S 0.32101(6) 0.60744(4) 0.32212(4) 0.02256(18) Uani 1 1 d . . .
S4 S 0.48110(6) 0.50874(4) 0.37396(4) 0.02232(18) Uani 1 1 d . . .
Fe1 Fe 0.36293(3) 0.44024(2) 0.17943(2) 0.02112(12) Uani 1 1 d . . .
Fe2 Fe 0.40856(3) 0.52284(2) 0.27303(2) 0.01944(11) Uani 1 1 d . . .
Fe3 Fe 0.49383(4) 0.61910(2) 0.33651(2) 0.02501(12) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.160(4) . ?
C1 Fe1 1.750(3) . ?
C2 O2 1.176(4) . ?
C2 Fe2 1.783(3) . ?
C2 Fe1 2.244(3) . ?
C3 O3 1.145(4) . ?
C3 Fe3 1.786(4) . ?
C4 O4 1.142(4) . ?
C4 Fe3 1.785(4) . ?
C5 O5 1.149(4) . ?
C5 Fe3 1.794(4) . ?
C6 C7 1.517(5) . ?
C6 S1 1.836(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.515(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 S2 1.830(3) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.518(5) . ?
C9 P1 1.840(3) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 P2 1.830(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.381(4) . ?
C11 C16 1.389(4) . ?
C11 P1 1.829(3) . ?
C12 C13 1.383(5) . ?
C12 H12 0.95 . ?
C13 C14 1.359(6) . ?
C13 H13 0.95 . ?
C14 C15 1.368(5) . ?
C14 H14 0.95 . ?
C15 C16 1.377(5) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C22 1.375(5) . ?
C17 C18 1.387(5) . ?
C17 P1 1.829(3) . ?
C18 C19 1.397(5) . ?
C18 H18 0.95 . ?
C19 C20 1.361(6) . ?
C19 H19 0.95 . ?
C20 C21 1.363(6) . ?
C20 H20 0.95 . ?
C21 C22 1.390(5) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 C24 1.382(4) . ?
C23 C28 1.391(4) . ?
C23 P2 1.836(3) . ?
C24 C25 1.390(5) . ?
C24 H24 0.95 . ?
C25 C26 1.370(4) . ?
C25 H25 0.95 . ?
C26 C27 1.375(5) . ?
C26 H26 0.95 . ?
C27 C28 1.381(4) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 C30 1.368(5) . ?
C29 C34 1.390(5) . ?
C29 P2 1.823(3) . ?
C30 C31 1.383(6) . ?
C30 H30 0.95 . ?
C31 C32 1.362(6) . ?
C31 H31 0.95 . ?
C32 C33 1.385(6) . ?
C32 H32 0.95 . ?
C33 C34 1.379(5) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C36 1.532(4) . ?
C35 S3 1.833(3) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.524(4) . ?
C36 C45 1.547(4) . ?
C36 C38 1.560(4) . ?
C37 S4 1.835(3) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.512(5) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C44 1.383(5) . ?
C39 C40 1.384(5) . ?
C40 C41 1.389(5) . ?
C40 H40 0.95 . ?
C41 C42 1.376(6) . ?
C41 H41 0.95 . ?
C42 C43 1.371(6) . ?
C42 H42 0.95 . ?
C43 C44 1.392(5) . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?
C45 C46 1.513(4) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C47 1.388(4) . ?
C46 C51 1.396(5) . ?
C47 C48 1.387(5) . ?
C47 H47 0.95 . ?
C48 C49 1.382(6) . ?
C48 H48 0.95 . ?
C49 C50 1.384(5) . ?
C49 H49 0.95 . ?
C50 C51 1.380(5) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
P1 Fe1 2.2641(9) . ?
P2 Fe1 2.2417(8) . ?
S1 Fe2 2.2670(8) . ?
S1 Fe1 2.2784(8) . ?
S2 Fe2 2.2669(9) . ?
S2 Fe1 2.2728(9) . ?
S3 Fe2 2.2365(8) . ?
S3 Fe3 2.2610(9) . ?
S4 Fe2 2.2237(8) . ?
S4 Fe3 2.2825(8) . ?
Fe1 Fe2 2.5271(6) . ?
Fe2 Fe3 2.5068(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 178.0(3) . . ?
O2 C2 Fe2 155.7(2) . . ?
O2 C2 Fe1 127.5(2) . . ?
Fe2 C2 Fe1 76.79(12) . . ?
O3 C3 Fe3 178.4(3) . . ?
O4 C4 Fe3 177.1(3) . . ?
O5 C5 Fe3 173.2(3) . . ?
C7 C6 S1 116.7(2) . . ?
C7 C6 H6A 108.1 . . ?
S1 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
S1 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C6 115.3(3) . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 S2 116.3(2) . . ?
C7 C8 H8A 108.2 . . ?
S2 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
S2 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 P1 107.9(2) . . ?
C10 C9 H9A 110.1 . . ?
P1 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
P1 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 P2 107.9(2) . . ?
C9 C10 H10A 110.1 . . ?
P2 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
P2 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C12 C11 C16 117.6(3) . . ?
C12 C11 P1 124.1(3) . . ?
C16 C11 P1 118.3(2) . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C17 C18 117.8(3) . . ?
C22 C17 P1 120.5(3) . . ?
C18 C17 P1 121.7(3) . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 121.2(4) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C28 118.5(3) . . ?
C24 C23 P2 122.0(2) . . ?
C28 C23 P2 119.3(2) . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C34 118.5(4) . . ?
C30 C29 P2 121.9(3) . . ?
C34 C29 P2 119.6(3) . . ?
C29 C30 C31 121.1(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 118.9(4) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C29 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 S3 122.3(2) . . ?
C36 C35 H35A 106.8 . . ?
S3 C35 H35A 106.8 . . ?
C36 C35 H35B 106.8 . . ?
S3 C35 H35B 106.8 . . ?
H35A C35 H35B 106.6 . . ?
C37 C36 C35 111.9(2) . . ?
C37 C36 C45 107.3(2) . . ?
C35 C36 C45 114.1(3) . . ?
C37 C36 C38 107.5(2) . . ?
C35 C36 C38 108.5(3) . . ?
C45 C36 C38 107.3(2) . . ?
C36 C37 S4 120.6(2) . . ?
C36 C37 H37A 107.2 . . ?
S4 C37 H37A 107.2 . . ?
C36 C37 H37B 107.2 . . ?
S4 C37 H37B 107.2 . . ?
H37A C37 H37B 106.8 . . ?
C39 C38 C36 116.1(3) . . ?
C39 C38 H38A 108.3 . . ?
C36 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C36 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C44 C39 C40 117.7(4) . . ?
C44 C39 C38 121.2(3) . . ?
C40 C39 C38 121.1(3) . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 119.8(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 121.6(4) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C36 118.8(3) . . ?
C46 C45 H45A 107.6 . . ?
C36 C45 H45A 107.6 . . ?
C46 C45 H45B 107.6 . . ?
C36 C45 H45B 107.6 . . ?
H45A C45 H45B 107.1 . . ?
C47 C46 C51 117.4(3) . . ?
C47 C46 C45 122.1(3) . . ?
C51 C46 C45 120.3(3) . . ?
C48 C47 C46 121.5(4) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C51 C50 C49 119.9(4) . . ?
C51 C50 H50 120 . . ?
C49 C50 H50 120 . . ?
C50 C51 C46 121.6(3) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
C11 P1 C17 102.16(15) . . ?
C11 P1 C9 105.49(14) . . ?
C17 P1 C9 103.37(16) . . ?
C11 P1 Fe1 113.86(11) . . ?
C17 P1 Fe1 123.95(11) . . ?
C9 P1 Fe1 106.30(11) . . ?
C29 P2 C10 104.77(16) . . ?
C29 P2 C23 100.94(14) . . ?
C10 P2 C23 105.10(15) . . ?
C29 P2 Fe1 116.83(11) . . ?
C10 P2 Fe1 104.58(10) . . ?
C23 P2 Fe1 122.90(10) . . ?
C6 S1 Fe2 115.55(11) . . ?
C6 S1 Fe1 108.97(11) . . ?
Fe2 S1 Fe1 67.55(2) . . ?
C8 S2 Fe2 116.15(11) . . ?
C8 S2 Fe1 108.99(12) . . ?
Fe2 S2 Fe1 67.65(3) . . ?
C35 S3 Fe2 112.95(10) . . ?
C35 S3 Fe3 115.90(10) . . ?
Fe2 S3 Fe3 67.75(3) . . ?
C37 S4 Fe2 109.22(10) . . ?
C37 S4 Fe3 117.89(10) . . ?
Fe2 S4 Fe3 67.59(3) . . ?
C1 Fe1 P2 89.60(10) . . ?
C1 Fe1 C2 175.51(14) . . ?
P2 Fe1 C2 89.14(8) . . ?
C1 Fe1 P1 93.02(12) . . ?
P2 Fe1 P1 87.04(3) . . ?
C2 Fe1 P1 82.62(8) . . ?
C1 Fe1 S2 98.60(12) . . ?
P2 Fe1 S2 91.51(3) . . ?
C2 Fe1 S2 85.74(8) . . ?
P1 Fe1 S2 168.28(4) . . ?
C1 Fe1 S1 95.85(10) . . ?
P2 Fe1 S1 173.89(3) . . ?
C2 Fe1 S1 85.63(8) . . ?
P1 Fe1 S1 95.41(3) . . ?
S2 Fe1 S1 84.95(3) . . ?
C1 Fe1 Fe2 140.54(11) . . ?
P2 Fe1 Fe2 117.88(3) . . ?
C2 Fe1 Fe2 43.38(8) . . ?
P1 Fe1 Fe2 114.73(3) . . ?
S2 Fe1 Fe2 56.06(2) . . ?
S1 Fe1 Fe2 56.01(2) . . ?
C2 Fe2 S4 95.89(9) . . ?
C2 Fe2 S3 94.18(10) . . ?
S4 Fe2 S3 84.40(3) . . ?
C2 Fe2 S2 98.00(10) . . ?
S4 Fe2 S2 92.99(3) . . ?
S3 Fe2 S2 167.74(3) . . ?
C2 Fe2 S1 98.04(9) . . ?
S4 Fe2 S1 166.07(3) . . ?
S3 Fe2 S1 94.31(3) . . ?
S2 Fe2 S1 85.35(3) . . ?
C2 Fe2 Fe3 139.37(10) . . ?
S4 Fe2 Fe3 57.32(2) . . ?
S3 Fe2 Fe3 56.59(2) . . ?
S2 Fe2 Fe3 112.09(3) . . ?
S1 Fe2 Fe3 110.60(3) . . ?
C2 Fe2 Fe1 59.83(9) . . ?
S4 Fe2 Fe1 132.86(3) . . ?
S3 Fe2 Fe1 132.83(3) . . ?
S2 Fe2 Fe1 56.29(2) . . ?
S1 Fe2 Fe1 56.44(2) . . ?
Fe3 Fe2 Fe1 160.77(2) . . ?
C4 Fe3 C3 93.17(17) . . ?
C4 Fe3 C5 98.77(17) . . ?
C3 Fe3 C5 94.74(15) . . ?
C4 Fe3 S3 152.93(12) . . ?
C3 Fe3 S3 87.01(12) . . ?
C5 Fe3 S3 108.20(13) . . ?
C4 Fe3 S4 83.63(11) . . ?
C3 Fe3 S4 149.13(10) . . ?
C5 Fe3 S4 116.11(11) . . ?
S3 Fe3 S4 82.51(3) . . ?
C4 Fe3 Fe2 97.44(11) . . ?
C3 Fe3 Fe2 95.25(10) . . ?
C5 Fe3 Fe2 160.42(12) . . ?
S3 Fe3 Fe2 55.66(2) . . ?
S4 Fe3 Fe2 55.09(2) . . ?

#----------------------------------------------------------------------------#
#                   SHELXL.RES FILE                                          #
#----------------------------------------------------------------------------#

_iucr_refine_instruction_details 
;
TITL AH38-a at 150 K in P2(1)/n
CELL  0.71073  12.9425  19.4734  19.9676   90.000   91.110   90.000
ZERR     4.00   0.0004   0.0005   0.0006    0.000    0.003    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    O    P    S    FE
UNIT  204  192  20   8    16   12
MERG   2
OMIT     1   2   2
OMIT    -2   1   1
OMIT    -2   0   4
OMIT    -2   1   2
SHEL  13 0.8
FMAP   2
ACTA
BOND   $H
PLAN   25
SIZE     0.04   0.19   0.27
L.S.   4
TEMP  -123.00
WGHT    0.046300
FVAR       0.31850
C1    1    0.395370    0.421787    0.096654    11.00000    0.03301    0.02754 =
         0.03044    0.00035    0.00207    0.00187
C2    1    0.308857    0.460823    0.283631    11.00000    0.02641    0.02030 =
         0.01704   -0.00152   -0.00129    0.00386
C3    1    0.488917    0.678599    0.268440    11.00000    0.04102    0.02795 =
         0.03202   -0.00591    0.00459   -0.00381
C4    1    0.624466    0.595525    0.321064    11.00000    0.03897    0.03138 =
         0.04765   -0.00005    0.00108   -0.01029
C5    1    0.517265    0.683386    0.399356    11.00000    0.04870    0.03266 =
         0.03373    0.00224    0.00178   -0.00387
C6    1    0.473656    0.580630    0.114499    11.00000    0.04354    0.03074 =
         0.02782    0.00161    0.01392   -0.00213
AFIX  23
H6A   2    0.466817    0.554967    0.071843    11.00000   -1.20000
H6B   2    0.467133    0.630074    0.103684    11.00000   -1.20000
AFIX   0
C7    1    0.581455    0.568244    0.143195    11.00000    0.03289    0.03860 =
         0.03565    0.00119    0.01326   -0.00998
AFIX  23
H7A   2    0.632267    0.584678    0.110411    11.00000   -1.20000
H7B   2    0.590387    0.596310    0.184240    11.00000   -1.20000
AFIX   0
C8    1    0.606313    0.494225    0.160401    11.00000    0.02898    0.04174 =
         0.03343   -0.00369    0.01069   -0.00005
AFIX  23
H8A   2    0.679025    0.491976    0.176579    11.00000   -1.20000
H8B   2    0.601175    0.466784    0.118733    11.00000   -1.20000
AFIX   0
C9    1    0.158179    0.339801    0.180610    11.00000    0.03219    0.02987 =
         0.03083    0.00302   -0.00731   -0.00622
AFIX  23
H9A   2    0.146040    0.336555    0.229307    11.00000   -1.20000
H9B   2    0.094429    0.325305    0.156323    11.00000   -1.20000
AFIX   0
C10   1    0.247855    0.293930    0.161650    11.00000    0.04533    0.01989 =
         0.02980    0.00105   -0.00961   -0.00535
AFIX  23
H10A  2    0.255846    0.293801    0.112441    11.00000   -1.20000
H10B  2    0.235050    0.246233    0.176507    11.00000   -1.20000
AFIX   0
C11   1    0.155458    0.437094    0.069302    11.00000    0.02656    0.02957 =
         0.02986   -0.00333   -0.00268    0.00228
C12   1    0.112682    0.384914    0.031058    11.00000    0.06330    0.03923 =
         0.03794    0.00119   -0.01960   -0.00435
AFIX  43
H12   2    0.098262    0.341910    0.051305    11.00000   -1.20000
AFIX   0
C13   1    0.090538    0.394423   -0.036362    11.00000    0.07874    0.06310 =
         0.04022   -0.01032   -0.02496   -0.00928
AFIX  43
H13   2    0.062667    0.357603   -0.062167    11.00000   -1.20000
AFIX   0
C14   1    0.108349    0.456047   -0.065980    11.00000    0.05929    0.06911 =
         0.02735    0.00368   -0.01127    0.01160
AFIX  43
H14   2    0.091689    0.462568   -0.112086    11.00000   -1.20000
AFIX   0
C15   1    0.150367    0.508614   -0.029086    11.00000    0.08412    0.05605 =
         0.03691    0.01547   -0.01345   -0.00324
AFIX  43
H15   2    0.162948    0.551724   -0.049651    11.00000   -1.20000
AFIX   0
C16   1    0.174489    0.499271    0.037737    11.00000    0.06512    0.04133 =
         0.03272    0.00653   -0.01453   -0.00431
AFIX  43
H16   2    0.204641    0.535936    0.062674    11.00000   -1.20000
AFIX   0
C17   1    0.091807    0.479591    0.198488    11.00000    0.02669    0.04005 =
         0.02509    0.00106   -0.00192    0.00467
C18   1   -0.001529    0.450983    0.217027    11.00000    0.03200    0.04769 =
         0.05589    0.01258    0.00471    0.00087
AFIX  43
H18   2   -0.014457    0.403648    0.208970    11.00000   -1.20000
AFIX   0
C19   1   -0.076665    0.491207    0.247446    11.00000    0.02991    0.07257 =
         0.05121    0.01262    0.01247    0.00261
AFIX  43
H19   2   -0.140088    0.470954    0.260217    11.00000   -1.20000
AFIX   0
C20   1   -0.059672    0.559218    0.258924    11.00000    0.03034    0.07592 =
         0.05305   -0.01849    0.00370    0.00951
AFIX  43
H20   2   -0.111012    0.586411    0.279570    11.00000   -1.20000
AFIX   0
C21   1    0.031481    0.588039    0.240601    11.00000    0.03518    0.05473 =
         0.09750   -0.03500    0.01200    0.00249
AFIX  43
H21   2    0.043526    0.635518    0.248406    11.00000   -1.20000
AFIX   0
C22   1    0.106923    0.548401    0.210567    11.00000    0.02896    0.04152 =
         0.06700   -0.01320    0.00807    0.00053
AFIX  43
H22   2    0.170100    0.569238    0.198156    11.00000   -1.20000
AFIX   0
C23   1    0.362438    0.293911    0.288514    11.00000    0.03005    0.01786 =
         0.02783   -0.00176   -0.00643    0.00446
C24   1    0.304969    0.236747    0.304990    11.00000    0.03964    0.03061 =
         0.02770   -0.00546   -0.00497   -0.00646
AFIX  43
H24   2    0.260931    0.215941    0.272229    11.00000   -1.20000
AFIX   0
C25   1    0.311355    0.209586    0.369300    11.00000    0.06030    0.03395 =
         0.02667    0.00011   -0.00330   -0.01813
AFIX  43
H25   2    0.269876    0.171192    0.380567    11.00000   -1.20000
AFIX   0
C26   1    0.376816    0.237580    0.416622    11.00000    0.06050    0.03059 =
         0.02596    0.00417   -0.01251   -0.00870
AFIX  43
H26   2    0.382555    0.217800    0.460026    11.00000   -1.20000
AFIX   0
C27   1    0.434140    0.294549    0.400761    11.00000    0.05073    0.03553 =
         0.03110    0.00255   -0.01651   -0.01202
AFIX  43
H27   2    0.478698    0.314710    0.433618    11.00000   -1.20000
AFIX   0
C28   1    0.427275    0.322615    0.337307    11.00000    0.04197    0.02260 =
         0.03675    0.00437   -0.01188   -0.00658
AFIX  43
H28   2    0.467279    0.361955    0.326878    11.00000   -1.20000
AFIX   0
C29   1    0.470045    0.277439    0.168006    11.00000    0.04237    0.02322 =
         0.03044   -0.00233   -0.00322    0.00667
C30   1    0.457771    0.240259    0.110266    11.00000    0.05627    0.05900 =
         0.04454   -0.01226    0.00221    0.00902
AFIX  43
H30   2    0.393152    0.241135    0.086889    11.00000   -1.20000
AFIX   0
C31   1    0.537784    0.201428    0.085343    11.00000    0.07152    0.07672 =
         0.04757   -0.03053    0.00385    0.01671
AFIX  43
H31   2    0.526960    0.174998    0.045837    11.00000   -1.20000
AFIX   0
C32   1    0.632011    0.200746    0.116956    11.00000    0.07564    0.07589 =
         0.05047   -0.01792   -0.00080    0.04151
AFIX  43
H32   2    0.687814    0.175676    0.098735    11.00000   -1.20000
AFIX   0
C33   1    0.645160    0.237181    0.176082    11.00000    0.04862    0.06762 =
         0.06658   -0.02127   -0.00975    0.02494
AFIX  43
H33   2    0.710031    0.236192    0.199152    11.00000   -1.20000
AFIX   0
C34   1    0.564884    0.274881    0.201744    11.00000    0.05142    0.04754 =
         0.04245   -0.01161   -0.00304    0.01305
AFIX  43
H34   2    0.574455    0.299196    0.242641    11.00000   -1.20000
AFIX   0
C35   1    0.250323    0.578552    0.395643    11.00000    0.02351    0.03022 =
         0.02466   -0.00270    0.00475    0.00475
AFIX  23
H35A  2    0.213281    0.619105    0.413005    11.00000   -1.20000
H35B  2    0.196803    0.546003    0.379235    11.00000   -1.20000
AFIX   0
C36   1    0.304416    0.544412    0.455890    11.00000    0.02509    0.03102 =
         0.02121   -0.00043    0.00094    0.00085
C37   1    0.380327    0.489184    0.434448    11.00000    0.02405    0.02559 =
         0.01796    0.00139   -0.00191   -0.00173
AFIX  23
H37A  2    0.339081    0.450599    0.415827    11.00000   -1.20000
H37B  2    0.415492    0.471911    0.475573    11.00000   -1.20000
AFIX   0
C38   1    0.220844    0.508834    0.499210    11.00000    0.03404    0.03949 =
         0.02289   -0.00130    0.00475    0.00187
AFIX  23
H38A  2    0.255603    0.488931    0.539321    11.00000   -1.20000
H38B  2    0.172480    0.544502    0.514906    11.00000   -1.20000
AFIX   0
C39   1    0.158440    0.452853    0.465036    11.00000    0.03208    0.04733 =
         0.02616   -0.00019    0.01085   -0.00593
C40   1    0.064687    0.467169    0.433509    11.00000    0.03296    0.05801 =
         0.03165   -0.00675    0.00702   -0.00890
AFIX  43
H40   2    0.038321    0.512688    0.434174    11.00000   -1.20000
AFIX   0
C41   1    0.008675    0.415862    0.400922    11.00000    0.04298    0.08807 =
         0.03466   -0.01538    0.01159   -0.02216
AFIX  43
H41   2   -0.055938    0.426457    0.380023    11.00000   -1.20000
AFIX   0
C42   1    0.046132    0.349787    0.398702    11.00000    0.06121    0.07141 =
         0.04966   -0.02655    0.02818   -0.03364
AFIX  43
H42   2    0.008575    0.315121    0.375248    11.00000   -1.20000
AFIX   0
C43   1    0.137960    0.334301    0.430541    11.00000    0.06972    0.04519 =
         0.06777   -0.01205    0.03942   -0.01928
AFIX  43
H43   2    0.163887    0.288674    0.429787    11.00000   -1.20000
AFIX   0
C44   1    0.193108    0.385684    0.463993    11.00000    0.04587    0.04264 =
         0.04547    0.00348    0.02037   -0.00785
AFIX  43
H44   2    0.256043    0.374340    0.486640    11.00000   -1.20000
AFIX   0
C45   1    0.364503    0.594925    0.502040    11.00000    0.02713    0.03800 =
         0.02556   -0.00325    0.00036    0.00310
AFIX  23
H45A  2    0.406803    0.567312    0.533901    11.00000   -1.20000
H45B  2    0.413044    0.620849    0.473849    11.00000   -1.20000
AFIX   0
C46   1    0.304311    0.646545    0.542374    11.00000    0.03127    0.02886 =
         0.02703   -0.00381   -0.00248    0.00143
C47   1    0.271991    0.708952    0.515723    11.00000    0.05914    0.03371 =
         0.03377   -0.00137   -0.00509    0.01109
AFIX  43
H47   2    0.284729    0.718803    0.470023    11.00000   -1.20000
AFIX   0
C48   1    0.221540    0.757250    0.554261    11.00000    0.05647    0.03774 =
         0.06388   -0.00640   -0.00433    0.01427
AFIX  43
H48   2    0.199654    0.799489    0.534868    11.00000   -1.20000
AFIX   0
C49   1    0.203150    0.743816    0.620957    11.00000    0.04983    0.05004 =
         0.06477   -0.02222    0.00972    0.00660
AFIX  43
H49   2    0.168871    0.776839    0.647599    11.00000   -1.20000
AFIX   0
C50   1    0.234917    0.682024    0.648742    11.00000    0.05380    0.04980 =
         0.03679   -0.01604    0.01431   -0.00934
AFIX  43
H50   2    0.222511    0.672534    0.694556    11.00000   -1.20000
AFIX   0
C51   1    0.284623    0.634229    0.609813    11.00000    0.03802    0.03866 =
         0.03031   -0.00324    0.00296   -0.00103
AFIX  43
H51   2    0.305954    0.591942    0.629361    11.00000   -1.20000
AFIX   0
O1    3    0.418754    0.411190    0.041811    11.00000    0.05414    0.05322 =
         0.02670   -0.00753    0.01115    0.00239
O2    3    0.241801    0.432977    0.311857    11.00000    0.03079    0.02826 =
         0.02103   -0.00036    0.00296   -0.00514
O3    3    0.484753    0.717861    0.225794    11.00000    0.06801    0.03458 =
         0.04090    0.01408    0.01074    0.00197
O4    3    0.706919    0.577595    0.311576    11.00000    0.02861    0.06961 =
         0.08907   -0.00337    0.01348   -0.00483
O5    3    0.534785    0.728829    0.434447    11.00000    0.10040    0.04622 =
         0.04112   -0.01438   -0.00588   -0.02053
P1    4    0.191423    0.428567    0.157935    11.00000    0.02577    0.02372 =
         0.02372    0.00062   -0.00276   -0.00093
P2    4    0.364922    0.327627    0.202714    11.00000    0.03129    0.01918 =
         0.02563   -0.00206   -0.00500    0.00095
S1    5    0.365152    0.556589    0.167531    11.00000    0.02880    0.02114 =
         0.02049    0.00258    0.00346    0.00104
S2    5    0.525115    0.453700    0.223138    11.00000    0.02351    0.02424 =
         0.02595   -0.00248    0.00244    0.00211
S3    5    0.321010    0.607437    0.322118    11.00000    0.02758    0.02005 =
         0.02005   -0.00023    0.00059    0.00412
S4    5    0.481101    0.508738    0.373959    11.00000    0.02298    0.02206 =
         0.02189    0.00152   -0.00008    0.00201
FE1   6    0.362929    0.440237    0.179432    11.00000    0.02413    0.01868 =
         0.02054   -0.00121    0.00033    0.00095
FE2   6    0.408561    0.522837    0.273030    11.00000    0.02288    0.01725 =
         0.01826   -0.00036    0.00185    0.00060
FE3   6    0.493827    0.619099    0.336509    11.00000    0.02923    0.02058 =
         0.02521   -0.00144    0.00043   -0.00314
HKLF    4
 
REM  AH38-a at 150 K in P2(1)/n
REM R1 =  0.0464 for   7644 Fo > 4sig(Fo)  and  0.0706 for all  10255 data
REM    586 parameters refined using      0 restraints
 
END
 
WGHT      0.0449      0.0000
REM Highest difference peak  0.623,  deepest hole -0.483,  1-sigma level  0.091
Q1    1   0.3261  0.5179  0.2729  11.00000  0.05    0.62
Q2    1   0.4217  0.6213  0.3433  11.00000  0.05    0.59
Q3    1   0.3388  0.4982  0.1642  11.00000  0.05    0.55
Q4    1   0.4112  0.4374  0.1426  11.00000  0.05    0.48
Q5    1   0.3424  0.4997  0.3054  11.00000  0.05    0.45
Q6    1   0.3328  0.4410  0.1261  11.00000  0.05    0.43
Q7    1   0.2615  0.4580  0.1798  11.00000  0.05    0.42
Q8    1   0.1287  0.4428  0.2002  11.00000  0.05    0.42
Q9    1   0.4874  0.6836  0.3360  11.00000  0.05    0.42
Q10   1   0.4503  0.5193  0.3229  11.00000  0.05    0.42
Q11   1   0.2751  0.4372  0.1693  11.00000  0.05    0.41
Q12   1   0.3754  0.5426  0.2262  11.00000  0.05    0.39
Q13   1   0.4014  0.3933  0.2094  11.00000  0.05    0.39
Q14   1   0.2738  0.6057  0.3563  11.00000  0.05    0.39
Q15   1   0.5330  0.6352  0.3785  11.00000  0.05    0.39
Q16   1   0.5763  0.4620  0.1897  11.00000  0.05    0.39
Q17   1   0.3984  0.5175  0.1991  11.00000  0.05    0.38
Q18   1   0.4333  0.4979  0.4031  11.00000  0.05    0.38
Q19   1   0.3618  0.4726  0.2465  11.00000  0.05    0.37
Q20   1   0.4207  0.3228  0.1799  11.00000  0.05    0.36
Q21   1   0.4973  0.5220  0.2818  11.00000  0.05    0.34
Q22   1   0.3740  0.4369  0.2361  11.00000  0.05    0.34
Q23   1   0.4082  0.2834  0.3019  11.00000  0.05    0.33
Q24   1   0.2799  0.5664  0.4349  11.00000  0.05    0.33
Q25   1   0.5670  0.5153  0.3813  11.00000  0.05    0.32
;

#----------------------------------------------------------------------------#
#                   END OF CIF                                               #
#----------------------------------------------------------------------------#

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_ah47f1-a
_database_code_depnum_ccdc_archive 'CCDC 2045242'
loop_
_audit_author_name
_audit_author_address
'Francois Michaud'
;UBO
France
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_date             2017-12-12T09:56:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H52 Fe4 O10 P2 S4'
_chemical_formula_sum            'C50 H52 Fe4 O10 P2 S4'
_chemical_formula_weight         1226.5

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P1
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0392(9)
_cell_length_b                   11.3968(10)
_cell_length_c                   11.9267(11)
_cell_angle_alpha                110.934(8)
_cell_angle_beta                 94.419(7)
_cell_angle_gamma                110.140(8)
_cell_volume                     1281.07(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1557
_cell_measurement_theta_min      3.691
_cell_measurement_theta_max      23.827

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'rounded plate // (0 0 1)'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             630
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.015
1 0 -3 0.015
-1 2 -1 0.045
0 -1 3 0.02
1 1 -1 0.02
0 0 -1 0.015
-1 -1 2 0.025
-1 0 -2 0.02
-1 -1 0 0.03
1 1 0 0.025
-5 3 -1 0.045
1 1 -2 0.015
-1 -1 1 0.03
1 0 2 0.015
-1 0 0 0.04
1 0 0 0.02
0 -1 0 0.06

_exptl_crystal_recrystallization_method 
'from solution in dichloromethane in freezer,by slow evaporation of solvent?????????????????????????????'
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.968

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0579052
_diffrn_orient_matrix_ub_12      0.0613425
_diffrn_orient_matrix_ub_13      0.0205535
_diffrn_orient_matrix_ub_21      -0.0306661
_diffrn_orient_matrix_ub_22      0.034904
_diffrn_orient_matrix_ub_23      0.0423105
_diffrn_orient_matrix_ub_31      0.0254464
_diffrn_orient_matrix_ub_32      -0.0173569
_diffrn_orient_matrix_ub_33      0.0454362
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.1761
_diffrn_reflns_number            8861
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5210
_reflns_number_gt                2793
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0186P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5210
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
C1 C 0.4082(6) 0.0793(7) 0.1506(6) 0.0357(16) Uani 1 1 d . . .
C2 C 0.5803(7) 0.3263(6) 0.2309(6) 0.0385(17) Uani 1 1 d . . .
C3 C 0.3212(7) 0.0782(8) -0.1162(7) 0.0455(19) Uani 1 1 d . . .
C4 C 0.5172(7) 0.3144(7) -0.0179(6) 0.0441(19) Uani 1 1 d . . .
C5 C 0.2887(7) 0.2963(7) -0.1239(7) 0.0458(19) Uani 1 1 d . . .
C6 C 0.0873(6) 0.2170(6) 0.1423(6) 0.0373(17) Uani 1 1 d . . .
H6A H -0.0045 0.1541 0.0952 0.045 Uiso 1 1 calc R . .
H6B H 0.0932 0.2205 0.2268 0.045 Uiso 1 1 calc R . .
C7 C 0.1057(6) 0.3602(6) 0.1523(6) 0.0360(17) Uani 1 1 d . . .
C8 C 0.2491(6) 0.4648(6) 0.2099(6) 0.0371(17) Uani 1 1 d . . .
H8A H 0.2614 0.4931 0.3001 0.045 Uiso 1 1 calc R . .
H8B H 0.2559 0.5464 0.1946 0.045 Uiso 1 1 calc R . .
C9 C 0.0174(6) 0.4047(7) 0.2414(7) 0.048(2) Uani 1 1 d . . .
H9A H -0.0738 0.3328 0.2091 0.057 Uiso 1 1 calc R . .
H9B H 0.0515 0.4095 0.3229 0.057 Uiso 1 1 calc R . .
C10 C 0.0111(7) 0.5406(7) 0.2595(7) 0.062(2) Uani 1 1 d . . .
H10A H 0.1001 0.6138 0.2959 0.093 Uiso 1 1 calc R . .
H10B H -0.0479 0.5588 0.3147 0.093 Uiso 1 1 calc R . .
H10C H -0.0231 0.5373 0.1797 0.093 Uiso 1 1 calc R . .
C11 C 0.0575(6) 0.3553(6) 0.0264(7) 0.0449(19) Uani 1 1 d . . .
H11A H 0.0771 0.4503 0.0359 0.054 Uiso 1 1 calc R . .
H11B H 0.1101 0.3198 -0.03 0.054 Uiso 1 1 calc R . .
C12 C -0.0886(6) 0.2694(6) -0.0348(7) 0.058(2) Uani 1 1 d . . .
H12A H -0.1094 0.174 -0.0477 0.087 Uiso 1 1 calc R . .
H12B H -0.108 0.2737 -0.1144 0.087 Uiso 1 1 calc R . .
H12C H -0.1425 0.305 0.0183 0.087 Uiso 1 1 calc R . .
C13 C 0.4293(5) 0.4531(5) 0.4936(5) 0.0301(16) Uani 1 1 d . . .
H13A H 0.3683 0.4893 0.4665 0.036 Uiso 1 1 calc R . .
H13B H 0.4177 0.4541 0.5754 0.036 Uiso 1 1 calc R . .
C14 C 0.4808(6) 0.2229(6) 0.4728(6) 0.0287(15) Uani 1 1 d . . .
C15 C 0.5886(6) 0.1944(6) 0.4373(6) 0.0375(17) Uani 1 1 d . . .
H15 H 0.6125 0.2003 0.3641 0.045 Uiso 1 1 calc R . .
C16 C 0.6608(7) 0.1576(6) 0.5089(8) 0.047(2) Uani 1 1 d . . .
H16 H 0.7325 0.1354 0.4834 0.056 Uiso 1 1 calc R . .
C17 C 0.6285(8) 0.1532(6) 0.6162(8) 0.055(2) Uani 1 1 d . . .
H17 H 0.6795 0.1296 0.6656 0.066 Uiso 1 1 calc R . .
C18 C 0.5229(8) 0.1824(6) 0.6541(6) 0.050(2) Uani 1 1 d . . .
H18 H 0.5008 0.1781 0.7284 0.06 Uiso 1 1 calc R . .
C19 C 0.4515(7) 0.2172(6) 0.5835(6) 0.0423(18) Uani 1 1 d . . .
H19 H 0.3796 0.2383 0.6098 0.051 Uiso 1 1 calc R . .
C20 C 0.2167(6) 0.1866(6) 0.3964(6) 0.0341(16) Uani 1 1 d . . .
C21 C 0.1531(6) 0.0479(6) 0.3230(6) 0.0412(18) Uani 1 1 d . . .
H21 H 0.2008 0.003 0.2739 0.049 Uiso 1 1 calc R . .
C22 C 0.0254(7) -0.0267(7) 0.3182(7) 0.057(2) Uani 1 1 d . . .
H22 H -0.0138 -0.1222 0.2673 0.068 Uiso 1 1 calc R . .
C23 C -0.0477(8) 0.0356(8) 0.3870(8) 0.072(3) Uani 1 1 d . . .
H23 H -0.1375 -0.0156 0.3835 0.086 Uiso 1 1 calc R . .
C24 C 0.0133(8) 0.1748(8) 0.4613(7) 0.073(3) Uani 1 1 d . . .
H24 H -0.0358 0.2194 0.5086 0.087 Uiso 1 1 calc R . .
C25 C 0.1441(7) 0.2498(7) 0.4678(6) 0.051(2) Uani 1 1 d . . .
H25 H 0.1848 0.3446 0.5209 0.061 Uiso 1 1 calc R . .
O1 O 0.4077(5) -0.0307(5) 0.1184(5) 0.0527(14) Uani 1 1 d . . .
O2 O 0.6939(5) 0.3793(5) 0.2535(4) 0.0504(13) Uani 1 1 d . . .
O3 O 0.2977(5) -0.0338(5) -0.1836(5) 0.0590(15) Uani 1 1 d . . .
O4 O 0.6287(5) 0.3581(4) -0.0202(4) 0.0508(14) Uani 1 1 d . . .
O5 O 0.2578(5) 0.3282(5) -0.1999(5) 0.0584(15) Uani 1 1 d . . .
P1 P 0.38318(16) 0.27628(15) 0.38426(16) 0.0301(4) Uani 1 1 d . . .
S1 S 0.19637(16) 0.13666(16) 0.07337(16) 0.0360(4) Uani 1 1 d . . .
S2 S 0.39331(16) 0.42775(15) 0.16822(15) 0.0330(4) Uani 1 1 d . . .
Fe1 Fe 0.40561(9) 0.24325(8) 0.19334(8) 0.0312(3) Uani 1 1 d . . .
Fe2 Fe 0.34858(9) 0.24589(9) -0.01316(9) 0.0365(3) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.170(7) . ?
C1 Fe1 1.763(7) . ?
C2 O2 1.149(7) . ?
C2 Fe1 1.767(7) . ?
C3 O3 1.161(7) . ?
C3 Fe2 1.767(8) . ?
C4 O4 1.164(7) . ?
C4 Fe2 1.768(8) . ?
C5 O5 1.159(8) . ?
C5 Fe2 1.784(8) . ?
C6 C7 1.533(8) . ?
C6 S1 1.827(6) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C11 1.528(9) . ?
C7 C8 1.532(8) . ?
C7 C9 1.567(9) . ?
C8 S2 1.842(6) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.512(8) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.521(8) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C13 1.517(10) 2_666 ?
C13 P1 1.826(5) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.394(8) . ?
C14 C19 1.402(8) . ?
C14 P1 1.839(6) . ?
C15 C16 1.386(8) . ?
C15 H15 0.95 . ?
C16 C17 1.368(10) . ?
C16 H16 0.95 . ?
C17 C18 1.384(10) . ?
C17 H17 0.95 . ?
C18 C19 1.356(8) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C21 1.381(8) . ?
C20 C25 1.397(9) . ?
C20 P1 1.816(6) . ?
C21 C22 1.357(8) . ?
C21 H21 0.95 . ?
C22 C23 1.383(10) . ?
C22 H22 0.95 . ?
C23 C24 1.387(9) . ?
C23 H23 0.95 . ?
C24 C25 1.381(9) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
P1 Fe1 2.220(2) . ?
S1 Fe1 2.2748(18) . ?
S1 Fe2 2.277(2) . ?
S2 Fe2 2.2685(19) . ?
S2 Fe1 2.2738(17) . ?
Fe1 Fe2 2.5079(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 177.9(6) . . ?
O2 C2 Fe1 179.0(7) . . ?
O3 C3 Fe2 177.2(6) . . ?
O4 C4 Fe2 178.9(6) . . ?
O5 C5 Fe2 174.8(7) . . ?
C7 C6 S1 120.9(5) . . ?
C7 C6 H6A 107.1 . . ?
S1 C6 H6A 107.1 . . ?
C7 C6 H6B 107.1 . . ?
S1 C6 H6B 107.1 . . ?
H6A C6 H6B 106.8 . . ?
C11 C7 C8 110.7(5) . . ?
C11 C7 C6 110.8(5) . . ?
C8 C7 C6 112.5(5) . . ?
C11 C7 C9 109.7(6) . . ?
C8 C7 C9 108.0(5) . . ?
C6 C7 C9 105.0(5) . . ?
C7 C8 S2 123.2(4) . . ?
C7 C8 H8A 106.5 . . ?
S2 C8 H8A 106.5 . . ?
C7 C8 H8B 106.5 . . ?
S2 C8 H8B 106.5 . . ?
H8A C8 H8B 106.5 . . ?
C10 C9 C7 115.2(6) . . ?
C10 C9 H9A 108.5 . . ?
C7 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C7 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 116.6(6) . . ?
C12 C11 H11A 108.1 . . ?
C7 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C7 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C13 P1 113.6(5) 2_666 . ?
C13 C13 H13A 108.9 2_666 . ?
P1 C13 H13A 108.9 . . ?
C13 C13 H13B 108.9 2_666 . ?
P1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C19 118.0(6) . . ?
C15 C14 P1 122.4(5) . . ?
C19 C14 P1 119.5(5) . . ?
C16 C15 C14 120.1(7) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.2(7) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 118.9(8) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C14 121.9(7) . . ?
C18 C19 H19 119 . . ?
C14 C19 H19 119 . . ?
C21 C20 C25 117.3(6) . . ?
C21 C20 P1 118.0(5) . . ?
C25 C20 P1 124.5(5) . . ?
C22 C21 C20 122.8(7) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 120.2(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 118.3(7) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 121.3(8) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 120.1(7) . . ?
C24 C25 H25 120 . . ?
C20 C25 H25 120 . . ?
C20 P1 C13 104.0(3) . . ?
C20 P1 C14 101.4(3) . . ?
C13 P1 C14 99.8(3) . . ?
C20 P1 Fe1 114.8(2) . . ?
C13 P1 Fe1 116.8(2) . . ?
C14 P1 Fe1 117.7(2) . . ?
C6 S1 Fe1 112.0(2) . . ?
C6 S1 Fe2 118.4(2) . . ?
Fe1 S1 Fe2 66.87(6) . . ?
C8 S2 Fe2 115.2(2) . . ?
C8 S2 Fe1 115.0(2) . . ?
Fe2 S2 Fe1 67.03(5) . . ?
C1 Fe1 C2 93.0(3) . . ?
C1 Fe1 P1 96.8(2) . . ?
C2 Fe1 P1 96.3(2) . . ?
C1 Fe1 S2 157.7(2) . . ?
C2 Fe1 S2 89.2(2) . . ?
P1 Fe1 S2 105.07(7) . . ?
C1 Fe1 S1 87.2(2) . . ?
C2 Fe1 S1 157.5(2) . . ?
P1 Fe1 S1 105.97(7) . . ?
S2 Fe1 S1 82.45(6) . . ?
C1 Fe1 Fe2 101.5(2) . . ?
C2 Fe1 Fe2 101.5(2) . . ?
P1 Fe1 Fe2 153.61(6) . . ?
S2 Fe1 Fe2 56.39(5) . . ?
S1 Fe1 Fe2 56.60(5) . . ?
C3 Fe2 C4 93.7(3) . . ?
C3 Fe2 C5 97.2(3) . . ?
C4 Fe2 C5 96.0(3) . . ?
C3 Fe2 S2 159.1(2) . . ?
C4 Fe2 S2 88.8(2) . . ?
C5 Fe2 S2 103.2(2) . . ?
C3 Fe2 S1 84.2(2) . . ?
C4 Fe2 S1 147.0(2) . . ?
C5 Fe2 S1 116.9(2) . . ?
S2 Fe2 S1 82.52(7) . . ?
C3 Fe2 Fe1 102.5(2) . . ?
C4 Fe2 Fe1 92.3(2) . . ?
C5 Fe2 Fe1 158.0(2) . . ?
S2 Fe2 Fe1 56.59(5) . . ?
S1 Fe2 Fe1 56.53(5) . . ?

#----------------------------------------------------------------------------#
#                   SHELXL.RES FILE                                          #
#----------------------------------------------------------------------------#

_iucr_refine_instruction_details 
;
TITL AH47F1-a_150K in P-1
CELL  0.71073  11.0392  11.3968  11.9267  110.934   94.419  110.140
ZERR     1.00   0.0009   0.0010   0.0011    0.008    0.007    0.008
LATT   1
SFAC  C    H    O    P    S    FE
UNIT  50   52   10   2    4    4
MERG   2
OMIT     1   1   0
SHEL   13 0.8
FMAP   2
PLAN   25
SIZE     0.03   0.05   0.13
ACTA
BOND   $H
L.S.   4
TEMP  -123.00
WGHT    0.018600
FVAR       0.31161
MOLE    1
C1    1    0.408169    0.079331    0.150557    11.00000    0.02485    0.03872 =
         0.03484    0.01445    0.00708    0.00336
C2    1    0.580342    0.326330    0.230860    11.00000    0.04055    0.03645 =
         0.03921    0.01861    0.01352    0.01218
C3    1    0.321209    0.078151   -0.116182    11.00000    0.04154    0.05484 =
         0.04233    0.02557    0.01355    0.01496
C4    1    0.517224    0.314354   -0.017892    11.00000    0.04808    0.03964 =
         0.03757    0.01440    0.00346    0.01237
C5    1    0.288743    0.296318   -0.123918    11.00000    0.03882    0.04309 =
         0.05195    0.01876    0.01239    0.01283
C6    1    0.087294    0.216983    0.142313    11.00000    0.02434    0.03551 =
         0.04713    0.01584    0.00415    0.00846
AFIX  23
H6A   2   -0.004495    0.154150    0.095241    11.00000   -1.20000
H6B   2    0.093192    0.220548    0.226802    11.00000   -1.20000
AFIX   0
C7    1    0.105696    0.360198    0.152272    11.00000    0.02861    0.03410 =
         0.04457    0.01711    0.00937    0.01036
C8    1    0.249097    0.464780    0.209893    11.00000    0.03579    0.03368 =
         0.04694    0.01536    0.01182    0.02026
AFIX  23
H8A   2    0.261406    0.493097    0.300137    11.00000   -1.20000
H8B   2    0.255870    0.546423    0.194600    11.00000   -1.20000
AFIX   0
C9    1    0.017353    0.404729    0.241432    11.00000    0.02853    0.04553 =
         0.05858    0.01262    0.01032    0.01157
AFIX  23
H9A   2   -0.073841    0.332806    0.209104    11.00000   -1.20000
H9B   2    0.051462    0.409517    0.322885    11.00000   -1.20000
AFIX   0
C10   1    0.011057    0.540613    0.259529    11.00000    0.04696    0.04861 =
         0.07948    0.01180    0.02048    0.02050
AFIX 137
H10A  2    0.100055    0.613767    0.295946    11.00000   -1.50000
H10B  2   -0.047868    0.558786    0.314704    11.00000   -1.50000
H10C  2   -0.023096    0.537338    0.179664    11.00000   -1.50000
AFIX   0
C11   1    0.057535    0.355322    0.026426    11.00000    0.03703    0.03368 =
         0.06229    0.01574    0.00671    0.01739
AFIX  23
H11A  2    0.077088    0.450339    0.035864    11.00000   -1.20000
H11B  2    0.110063    0.319841   -0.030022    11.00000   -1.20000
AFIX   0
C12   1   -0.088583    0.269374   -0.034801    11.00000    0.04228    0.03808 =
         0.07558    0.01237   -0.00731    0.01128
AFIX 137
H12A  2   -0.109388    0.174024   -0.047721    11.00000   -1.50000
H12B  2   -0.108036    0.273733   -0.114441    11.00000   -1.50000
H12C  2   -0.142461    0.304993    0.018312    11.00000   -1.50000
AFIX   0
C13   1    0.429276    0.453089    0.493569    11.00000    0.02598    0.02519 =
         0.02997    0.00547   -0.00182    0.00760
AFIX  23
H13A  2    0.368341    0.489334    0.466544    11.00000   -1.20000
H13B  2    0.417730    0.454144    0.575372    11.00000   -1.20000
AFIX   0
C14   1    0.480830    0.222917    0.472767    11.00000    0.02890    0.02188 =
         0.02303    0.00661   -0.00078    0.00030
C15   1    0.588552    0.194427    0.437337    11.00000    0.03414    0.03310 =
         0.04843    0.02281    0.00977    0.01047
AFIX  43
H15   2    0.612501    0.200284    0.364096    11.00000   -1.20000
AFIX   0
C16   1    0.660758    0.157563    0.508853    11.00000    0.03028    0.03156 =
         0.07167    0.02015    0.00309    0.00738
AFIX  43
H16   2    0.732474    0.135411    0.483409    11.00000   -1.20000
AFIX   0
C17   1    0.628484    0.153161    0.616181    11.00000    0.06252    0.02494 =
         0.06161    0.01093   -0.01643    0.01254
AFIX  43
H17   2    0.679510    0.129605    0.665580    11.00000   -1.20000
AFIX   0
C18   1    0.522879    0.182385    0.654137    11.00000    0.07576    0.03179 =
         0.02718    0.01387   -0.00753    0.00506
AFIX  43
H18   2    0.500757    0.178132    0.728408    11.00000   -1.20000
AFIX   0
C19   1    0.451546    0.217184    0.583526    11.00000    0.04798    0.03253 =
         0.04004    0.01418    0.00674    0.01041
AFIX  43
H19   2    0.379638    0.238297    0.609842    11.00000   -1.20000
AFIX   0
C20   1    0.216669    0.186574    0.396392    11.00000    0.03424    0.02680 =
         0.03673    0.01569    0.00613    0.00466
C21   1    0.153127    0.047938    0.323015    11.00000    0.03656    0.03254 =
         0.03894    0.01060    0.01049   -0.00013
AFIX  43
H21   2    0.200848    0.002992    0.273855    11.00000   -1.20000
AFIX   0
C22   1    0.025431   -0.026748    0.318194    11.00000    0.04961    0.04200 =
         0.05152    0.01142    0.01510   -0.00445
AFIX  43
H22   2   -0.013841   -0.122204    0.267345    11.00000   -1.20000
AFIX   0
C23   1   -0.047723    0.035602    0.387033    11.00000    0.04265    0.06001 =
         0.06812    0.00858    0.02462   -0.01327
AFIX  43
H23   2   -0.137495   -0.015611    0.383549    11.00000   -1.20000
AFIX   0
C24   1    0.013279    0.174782    0.461282    11.00000    0.04680    0.06157 =
         0.07333    0.00431    0.03180    0.00024
AFIX  43
H24   2   -0.035843    0.219372    0.508572    11.00000   -1.20000
AFIX   0
C25   1    0.144112    0.249844    0.467806    11.00000    0.04337    0.04224 =
         0.04147    0.00046    0.01180    0.00586
AFIX  43
H25   2    0.184783    0.344599    0.520920    11.00000   -1.20000
AFIX   0
O1    3    0.407703   -0.030652    0.118432    11.00000    0.05487    0.03396 =
         0.06638    0.01517    0.00809    0.02124
O2    3    0.693910    0.379336    0.253494    11.00000    0.03512    0.05105 =
         0.05963    0.02398    0.00937    0.01009
O3    3    0.297742   -0.033767   -0.183602    11.00000    0.06773    0.03916 =
         0.05479    0.00404    0.01659    0.01933
O4    3    0.628697    0.358067   -0.020174    11.00000    0.03804    0.05213 =
         0.05760    0.02500    0.00964    0.01032
O5    3    0.257843    0.328227   -0.199896    11.00000    0.05635    0.06242 =
         0.05881    0.03317    0.00763    0.01879
P1    4    0.383182    0.276276    0.384263    11.00000    0.02739    0.02441 =
         0.03412    0.01163    0.00503    0.00617
S1    5    0.196373    0.136660    0.073368    11.00000    0.03256    0.02788 =
         0.04151    0.01306    0.00436    0.00719
S2    5    0.393312    0.427753    0.168222    11.00000    0.03180    0.02742 =
         0.03834    0.01439    0.00674    0.00952
FE1   6    0.405612    0.243250    0.193335    11.00000    0.02985    0.02741 =
         0.03447    0.01247    0.00675    0.00951
FE2   6    0.348580    0.245888   -0.013156    11.00000    0.03794    0.03294 =
         0.03527    0.01336    0.00742    0.01118
HKLF    4
 
REM  AH47F1-a_150K in P-1
REM R1 =  0.0723 for   2793 Fo > 4sig(Fo)  and  0.1403 for all   5210 data
REM    318 parameters refined using      0 restraints
 
END
 
WGHT      0.0182      0.0000
REM Highest difference peak  0.771,  deepest hole -0.666,  1-sigma level  0.108
Q1    1   0.3919  0.2687  0.2957  11.00000  0.05    0.72
Q2    1   0.4212  0.2017  0.3976  11.00000  0.05    0.57
Q3    1   0.3242  0.2609  0.1345  11.00000  0.05    0.57
Q4    1   0.4336  0.2421  0.0557  11.00000  0.05    0.54
Q5    1   0.4586  0.1875  0.2104  11.00000  0.05    0.53
Q6    1   0.4404  0.3352  0.0575  11.00000  0.05    0.48
Q7    1   0.2188  0.1995  0.0027  11.00000  0.05    0.44
Q8    1   0.3620  0.2334 -0.1224  11.00000  0.05    0.43
Q9    1   0.1412  0.1905  0.0431  11.00000  0.05    0.43
Q10   1   0.3063  0.3102 -0.0317  11.00000  0.05    0.43
Q11   1   0.4580  0.2611  0.4268  11.00000  0.05    0.42
Q12   1   0.3359  0.4255 -0.0403  11.00000  0.05    0.42
Q13   1   0.5245  0.2592  0.1603  11.00000  0.05    0.41
Q14   1   0.2319  0.1385 -0.0377  11.00000  0.05    0.41
Q15   1   0.4015  0.3952  0.0533  11.00000  0.05    0.41
Q16   1   0.4804  0.3363  0.2642  11.00000  0.05    0.39
Q17   1   0.1560  0.7320  0.3653  11.00000  0.05    0.38
Q18   1   0.5191  0.3504  0.2002  11.00000  0.05    0.37
Q19   1   0.1628  0.3374 -0.1019  11.00000  0.05    0.36
Q20   1   0.4555  0.3587  0.0044  11.00000  0.05    0.36
Q21   1   0.1611  0.2279  0.3719  11.00000  0.05    0.35
Q22   1   0.3549  0.1414  0.1250  11.00000  0.05    0.35
Q23   1   0.3444  0.4932  0.1496  11.00000  0.05    0.34
Q24   1   0.5217  0.4204  0.0543  11.00000  0.05    0.34
Q25   1   0.3158  0.1133  0.1976  11.00000  0.05    0.34
;

#----------------------------------------------------------------------------#
#                   END OF CIF                                               #
#----------------------------------------------------------------------------#

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_ah57f2-a_170k
_database_code_depnum_ccdc_archive 'CCDC 2045243'
loop_
_audit_author_name
_audit_author_address
'Francois Michaud'
;UBO
France
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_date             2018-05-05T12:04:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
;
        2(C37 H38 Fe2 O4 P2 S2), 2(C H2 Cl2), C4 H14
;
_chemical_formula_sum            'C82 H94 Cl4 Fe4 O8 P4 S4'
_chemical_formula_weight         1824.89

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7315(4)
_cell_length_b                   13.1271(4)
_cell_length_c                   15.1143(5)
_cell_angle_alpha                97.110(3)
_cell_angle_beta                 110.969(3)
_cell_angle_gamma                91.627(3)
_cell_volume                     2150.10(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    7912
_cell_measurement_theta_min      3.487
_cell_measurement_theta_max      28.767

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             946
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1
1 0 -1 0.13
0 1 -1 0.15
0 -1 1 0.2
0 1 1 0.285
0 -1 -1 0.2
2 -1 3 0.22
0 -2 1 0.18
5 2 -2 0.14
4 -1 -2 0.1
3 -3 -5 0.14
-4 5 -1 0.185
2 -3 1 0.17
1 0 -3 0.175
-5 3 3 0.145
-2 1 1 0.15
-2 3 0 0.165

_exptl_crystal_recrystallization_method 
'from solution in dichloromethane-hexane mixture at -20 deg. C,by slow evaporation of solvents'
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.3936
_exptl_absorpt_correction_T_max  0.8007

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0001388
_diffrn_orient_matrix_ub_12      0.0352949
_diffrn_orient_matrix_ub_13      -0.0319096
_diffrn_orient_matrix_ub_21      -0.0559741
_diffrn_orient_matrix_ub_22      0.017408
_diffrn_orient_matrix_ub_23      0.0016831
_diffrn_orient_matrix_ub_31      0.0329441
_diffrn_orient_matrix_ub_32      0.037876
_diffrn_orient_matrix_ub_33      0.0394694
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_number            14652
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             8791
_reflns_number_gt                7245
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0888P)²+3.0883P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8791
_refine_ls_number_parameters     501
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1589
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.107

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.4682(4) 0.0925(3) 0.3793(3) 0.0369(9) Uani 1 1 d . . .
C2 C 0.4204(3) 0.1863(3) 0.2270(3) 0.0342(8) Uani 1 1 d . . .
C3 C 0.2060(3) 0.4511(3) 0.3557(2) 0.0296(8) Uani 1 1 d . . .
C4 C 0.2428(3) 0.3422(3) 0.2083(3) 0.0338(8) Uani 1 1 d . . .
C5 C 0.4958(3) 0.3383(3) 0.5210(3) 0.0361(9) Uani 1 1 d . . .
H5A H 0.5639 0.2926 0.5377 0.043 Uiso 1 1 calc R . .
H5B H 0.5326 0.4094 0.5477 0.043 Uiso 1 1 calc R . .
C6 C 0.4139(3) 0.3121(3) 0.5761(3) 0.0332(8) Uani 1 1 d . . .
C7 C 0.3364(4) 0.2103(3) 0.5305(3) 0.0334(8) Uani 1 1 d . . .
H7A H 0.284 0.1991 0.5677 0.04 Uiso 1 1 calc R . .
H7B H 0.3931 0.1547 0.5396 0.04 Uiso 1 1 calc R . .
C8 C 0.4998(4) 0.2934(4) 0.6772(3) 0.0454(10) Uani 1 1 d . . .
H8A H 0.4486 0.2686 0.7111 0.054 Uiso 1 1 calc R . .
H8B H 0.552 0.2377 0.6693 0.054 Uiso 1 1 calc R . .
C9 C 0.5828(5) 0.3865(4) 0.7405(3) 0.0612(14) Uani 1 1 d . . .
H9A H 0.6421 0.4062 0.7123 0.092 Uiso 1 1 calc R . .
H9B H 0.6265 0.3688 0.8045 0.092 Uiso 1 1 calc R . .
H9C H 0.5331 0.4442 0.7452 0.092 Uiso 1 1 calc R . .
C10 C 0.3340(4) 0.4011(3) 0.5842(3) 0.0355(8) Uani 1 1 d . . .
H10A H 0.3881 0.4655 0.6098 0.043 Uiso 1 1 calc R . .
H10B H 0.2777 0.4084 0.5189 0.043 Uiso 1 1 calc R . .
C11 C 0.2575(4) 0.3914(4) 0.6465(3) 0.0507(11) Uani 1 1 d . . .
H11A H 0.2037 0.3277 0.6226 0.076 Uiso 1 1 calc R . .
H11B H 0.2078 0.4505 0.644 0.076 Uiso 1 1 calc R . .
H11C H 0.312 0.3898 0.7128 0.076 Uiso 1 1 calc R . .
C12 C 0.0728(3) 0.0976(3) 0.1396(3) 0.0308(8) Uani 1 1 d . . .
H12A H 0.0887 0.153 0.1056 0.037 Uiso 1 1 calc R . .
H12B H 0.0234 0.0402 0.0907 0.037 Uiso 1 1 calc R . .
C13 C -0.0017(3) 0.1389(3) 0.2005(3) 0.0308(8) Uani 1 1 d . . .
H13A H 0.0155 0.1004 0.2556 0.037 Uiso 1 1 calc R . .
H13B H -0.0901 0.1262 0.1613 0.037 Uiso 1 1 calc R . .
C14 C 0.2725(3) -0.0089(3) 0.1185(3) 0.0347(8) Uani 1 1 d . . .
C15 C 0.2495(4) 0.0272(4) 0.0322(3) 0.0435(10) Uani 1 1 d . . .
H15 H 0.1964 0.0808 0.0157 0.052 Uiso 1 1 calc R . .
C16 C 0.3040(5) -0.0146(4) -0.0308(3) 0.0584(14) Uani 1 1 d . . .
H16 H 0.2888 0.0116 -0.0895 0.07 Uiso 1 1 calc R . .
C17 C 0.3782(5) -0.0918(5) -0.0094(4) 0.0656(16) Uani 1 1 d . . .
H17 H 0.4134 -0.1207 -0.0535 0.079 Uiso 1 1 calc R . .
C18 C 0.4030(5) -0.1288(5) 0.0765(5) 0.0694(16) Uani 1 1 d . . .
H18 H 0.4561 -0.1826 0.092 0.083 Uiso 1 1 calc R . .
C19 C 0.3504(4) -0.0876(4) 0.1401(4) 0.0513(11) Uani 1 1 d . . .
H19 H 0.3678 -0.1133 0.1993 0.062 Uiso 1 1 calc R . .
C20 C 0.1693(4) -0.0601(3) 0.2524(3) 0.0329(8) Uani 1 1 d . . .
C21 C 0.0763(5) -0.1297(3) 0.1894(4) 0.0537(12) Uani 1 1 d . . .
H21 H 0.038 -0.1185 0.1248 0.064 Uiso 1 1 calc R . .
C22 C 0.0384(6) -0.2160(4) 0.2198(5) 0.0734(17) Uani 1 1 d . . .
H22 H -0.0271 -0.2621 0.1763 0.088 Uiso 1 1 calc R . .
C23 C 0.0951(5) -0.2347(4) 0.3123(5) 0.0646(15) Uani 1 1 d . . .
H23 H 0.0697 -0.294 0.3328 0.077 Uiso 1 1 calc R . .
C24 C 0.1892(5) -0.1667(4) 0.3753(4) 0.0562(12) Uani 1 1 d . . .
H24 H 0.2291 -0.1798 0.4392 0.067 Uiso 1 1 calc R . .
C25 C 0.2262(4) -0.0796(3) 0.3466(3) 0.0418(9) Uani 1 1 d . . .
H25 H 0.2903 -0.0328 0.3909 0.05 Uiso 1 1 calc R . .
C26 C -0.0449(3) 0.3377(3) 0.1394(3) 0.0313(8) Uani 1 1 d . . .
C27 C -0.1023(4) 0.2832(3) 0.0479(3) 0.0409(9) Uani 1 1 d . . .
H27 H -0.1037 0.2102 0.0384 0.049 Uiso 1 1 calc R . .
C28 C -0.1574(4) 0.3347(4) -0.0292(3) 0.0489(11) Uani 1 1 d . . .
H28 H -0.1957 0.2966 -0.0913 0.059 Uiso 1 1 calc R . .
C29 C -0.1575(4) 0.4396(4) -0.0175(3) 0.0538(12) Uani 1 1 d . . .
H29 H -0.1951 0.4744 -0.0709 0.065 Uiso 1 1 calc R . .
C30 C -0.1018(5) 0.4946(4) 0.0738(4) 0.0653(16) Uani 1 1 d . . .
H30 H -0.1026 0.5674 0.0831 0.078 Uiso 1 1 calc R . .
C31 C -0.0453(4) 0.4440(3) 0.1510(3) 0.0524(12) Uani 1 1 d . . .
H31 H -0.0061 0.4825 0.2128 0.063 Uiso 1 1 calc R . .
C32 C -0.0639(3) 0.3012(3) 0.3150(3) 0.0326(8) Uani 1 1 d . . .
C33 C -0.1911(4) 0.2881(4) 0.2703(3) 0.0497(11) Uani 1 1 d . . .
H33 H -0.2269 0.2657 0.2033 0.06 Uiso 1 1 calc R . .
C34 C -0.2650(4) 0.3075(4) 0.3229(4) 0.0564(13) Uani 1 1 d . . .
H34 H -0.3515 0.2982 0.2921 0.068 Uiso 1 1 calc R . .
C35 C -0.2138(4) 0.3402(3) 0.4200(3) 0.0451(10) Uani 1 1 d . . .
H35 H -0.2651 0.3529 0.4559 0.054 Uiso 1 1 calc R . .
C36 C -0.0890(4) 0.3546(3) 0.4650(3) 0.0416(9) Uani 1 1 d . . .
H36 H -0.0539 0.3781 0.5318 0.05 Uiso 1 1 calc R . .
C37 C -0.0139(4) 0.3349(3) 0.4127(3) 0.0372(9) Uani 1 1 d . . .
H37 H 0.0725 0.3446 0.4442 0.045 Uiso 1 1 calc R . .
O1 O 0.5440(3) 0.0447(3) 0.4221(2) 0.0567(9) Uani 1 1 d . . .
O2 O 0.4634(3) 0.1953(2) 0.1708(2) 0.0472(7) Uani 1 1 d . . .
O3 O 0.1931(3) 0.5369(2) 0.3748(2) 0.0439(7) Uani 1 1 d . . .
O4 O 0.2459(3) 0.3556(3) 0.1351(2) 0.0497(8) Uani 1 1 d . . .
P1 P 0.21983(8) 0.05182(7) 0.21089(6) 0.0272(2) Uani 1 1 d . . .
P2 P 0.03396(8) 0.27672(7) 0.24498(6) 0.0263(2) Uani 1 1 d . . .
S1 S 0.43682(8) 0.33141(7) 0.39018(6) 0.0287(2) Uani 1 1 d . . .
S2 S 0.23708(8) 0.19207(7) 0.40365(6) 0.0271(2) Uani 1 1 d . . .
Fe1 Fe 0.35644(4) 0.17122(4) 0.31476(3) 0.02653(15) Uani 1 1 d . . .
Fe2 Fe 0.23146(4) 0.32411(4) 0.31805(3) 0.02464(15) Uani 1 1 d . . .
C38 C 0.4208(7) 0.3684(7) 0.0162(7) 0.118(3) Uani 1 1 d DU A 1
H38A H 0.3913 0.4383 0.0142 0.141 Uiso 1 1 calc R A 1
H38B H 0.4055 0.3409 0.0694 0.141 Uiso 1 1 calc R A 1
Cl1 Cl 0.3345(3) 0.2944(3) -0.0862(3) 0.1942(16) Uani 1 1 d DU A 1
Cl2 Cl 0.5713(3) 0.3802(2) 0.0434(3) 0.1794(14) Uani 1 1 d DU A 1
C39 C 0.2515(15) 0.0244(9) 0.7038(7) 0.205(6) Uani 1 1 d DU . .
C40 C 0.1572(9) -0.0193(9) 0.6055(8) 0.148(4) Uani 1 1 d DU . .
C41 C 0.0442(8) 0.0298(10) 0.5493(7) 0.219(8) Uani 1 1 d DU . .
H39A H 0.323(6) -0.012(9) 0.709(6) 0.329 Uiso 1 1 d D . .
H39B H 0.208(8) 0.006(11) 0.745(4) 0.329 Uiso 1 1 d D . .
H39C H 0.253(11) 0.097(2) 0.703(6) 0.329 Uiso 1 1 d D . .
H40A H 0.126(4) -0.087(3) 0.616(4) 0.263 Uiso 1 1 d D . .
H40B H 0.204(3) -0.034(5) 0.563(2) 0.263 Uiso 1 1 d D . .
H41A H -0.003(3) 0.045(5) 0.592(2) 0.263 Uiso 1 1 d D . .
H41B H 0.065(4) 0.101(2) 0.542(3) 0.263 Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.150(5) . ?
C1 Fe1 1.775(4) . ?
C2 O2 1.148(5) . ?
C2 Fe1 1.770(4) . ?
C3 O3 1.156(4) . ?
C3 Fe2 1.763(4) . ?
C4 O4 1.155(5) . ?
C4 Fe2 1.755(4) . ?
C5 C6 1.537(6) . ?
C5 S1 1.836(4) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.530(5) . ?
C6 C10 1.539(6) . ?
C6 C8 1.553(5) . ?
C7 S2 1.834(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C9 1.527(7) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.528(6) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.543(5) . ?
C12 P1 1.840(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 P2 1.832(4) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.382(6) . ?
C14 C19 1.389(6) . ?
C14 P1 1.827(4) . ?
C15 C16 1.393(6) . ?
C15 H15 0.95 . ?
C16 C17 1.350(8) . ?
C16 H16 0.95 . ?
C17 C18 1.378(9) . ?
C17 H17 0.95 . ?
C18 C19 1.383(7) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C21 1.384(6) . ?
C20 C25 1.399(6) . ?
C20 P1 1.830(4) . ?
C21 C22 1.391(7) . ?
C21 H21 0.95 . ?
C22 C23 1.374(8) . ?
C22 H22 0.95 . ?
C23 C24 1.381(8) . ?
C23 H23 0.95 . ?
C24 C25 1.383(6) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C31 1.385(6) . ?
C26 C27 1.392(5) . ?
C26 P2 1.829(4) . ?
C27 C28 1.384(6) . ?
C27 H27 0.95 . ?
C28 C29 1.366(7) . ?
C28 H28 0.95 . ?
C29 C30 1.391(7) . ?
C29 H29 0.95 . ?
C30 C31 1.380(6) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C37 1.387(5) . ?
C32 C33 1.395(6) . ?
C32 P2 1.830(4) . ?
C33 C34 1.381(6) . ?
C33 H33 0.95 . ?
C34 C35 1.377(7) . ?
C34 H34 0.95 . ?
C35 C36 1.372(6) . ?
C35 H35 0.95 . ?
C36 C37 1.388(6) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
P1 Fe1 2.2221(10) . ?
P2 Fe2 2.2117(10) . ?
S1 Fe2 2.2546(9) . ?
S1 Fe1 2.2660(10) . ?
S2 Fe1 2.2623(10) . ?
S2 Fe2 2.2768(10) . ?
Fe1 Fe2 2.5248(7) . ?
C38 Cl2 1.660(8) . ?
C38 Cl1 1.678(9) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.528(12) . ?
C39 H39A 0.96(2) . ?
C39 H39B 0.98(2) . ?
C39 H39C 0.96(2) . ?
C40 C41 1.508(12) . ?
C40 H40A 1.00(2) . ?
C40 H40B 0.99(2) . ?
C41 C41 1.570(16) 2_556 ?
C41 H41A 0.99(2) . ?
C41 H41B 0.98(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Fe1 177.3(4) . . ?
O2 C2 Fe1 178.9(4) . . ?
O3 C3 Fe2 174.1(3) . . ?
O4 C4 Fe2 177.4(3) . . ?
C6 C5 S1 122.3(3) . . ?
C6 C5 H5A 106.7 . . ?
S1 C5 H5A 106.7 . . ?
C6 C5 H5B 106.7 . . ?
S1 C5 H5B 106.7 . . ?
H5A C5 H5B 106.6 . . ?
C7 C6 C5 111.3(3) . . ?
C7 C6 C10 111.7(3) . . ?
C5 C6 C10 110.5(3) . . ?
C7 C6 C8 105.4(3) . . ?
C5 C6 C8 107.2(3) . . ?
C10 C6 C8 110.4(3) . . ?
C6 C7 S2 120.0(3) . . ?
C6 C7 H7A 107.3 . . ?
S2 C7 H7A 107.3 . . ?
C6 C7 H7B 107.3 . . ?
S2 C7 H7B 107.3 . . ?
H7A C7 H7B 106.9 . . ?
C9 C8 C6 115.9(4) . . ?
C9 C8 H8A 108.3 . . ?
C6 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C6 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 116.6(3) . . ?
C11 C10 H10A 108.1 . . ?
C6 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C6 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 113.2(2) . . ?
C13 C12 H12A 108.9 . . ?
P1 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
P1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 P2 112.8(3) . . ?
C12 C13 H13A 109 . . ?
P2 C13 H13A 109 . . ?
C12 C13 H13B 109 . . ?
P2 C13 H13B 109 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C19 118.3(4) . . ?
C15 C14 P1 122.9(3) . . ?
C19 C14 P1 118.4(3) . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C18 C19 C14 120.7(5) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C21 C20 C25 118.6(4) . . ?
C21 C20 P1 120.1(3) . . ?
C25 C20 P1 121.2(3) . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C31 C26 C27 118.4(4) . . ?
C31 C26 P2 118.0(3) . . ?
C27 C26 P2 123.5(3) . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 118.9(4) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C37 C32 C33 118.7(4) . . ?
C37 C32 P2 121.0(3) . . ?
C33 C32 P2 120.2(3) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36 120 . . ?
C37 C36 H36 120 . . ?
C32 C37 C36 120.6(4) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C14 P1 C20 101.81(18) . . ?
C14 P1 C12 102.29(17) . . ?
C20 P1 C12 101.71(18) . . ?
C14 P1 Fe1 112.66(13) . . ?
C20 P1 Fe1 120.07(13) . . ?
C12 P1 Fe1 115.89(12) . . ?
C26 P2 C32 101.77(17) . . ?
C26 P2 C13 103.42(17) . . ?
C32 P2 C13 102.45(17) . . ?
C26 P2 Fe2 115.51(12) . . ?
C32 P2 Fe2 117.07(12) . . ?
C13 P2 Fe2 114.62(12) . . ?
C5 S1 Fe2 116.00(13) . . ?
C5 S1 Fe1 112.26(14) . . ?
Fe2 S1 Fe1 67.91(3) . . ?
C7 S2 Fe1 108.33(13) . . ?
C7 S2 Fe2 118.43(13) . . ?
Fe1 S2 Fe2 67.59(3) . . ?
C2 Fe1 C1 96.11(18) . . ?
C2 Fe1 P1 89.21(12) . . ?
C1 Fe1 P1 100.49(13) . . ?
C2 Fe1 S2 161.23(13) . . ?
C1 Fe1 S2 102.39(13) . . ?
P1 Fe1 S2 90.53(4) . . ?
C2 Fe1 S1 89.71(12) . . ?
C1 Fe1 S1 102.16(13) . . ?
P1 Fe1 S1 157.32(4) . . ?
S2 Fe1 S1 83.36(4) . . ?
C2 Fe1 Fe2 105.37(13) . . ?
C1 Fe1 Fe2 148.30(13) . . ?
P1 Fe1 Fe2 102.81(3) . . ?
S2 Fe1 Fe2 56.48(3) . . ?
S1 Fe1 Fe2 55.83(3) . . ?
C4 Fe2 C3 98.77(17) . . ?
C4 Fe2 P2 90.36(13) . . ?
C3 Fe2 P2 93.57(12) . . ?
C4 Fe2 S1 91.68(12) . . ?
C3 Fe2 S1 99.55(12) . . ?
P2 Fe2 S1 166.25(4) . . ?
C4 Fe2 S2 137.81(13) . . ?
C3 Fe2 S2 123.40(12) . . ?
P2 Fe2 S2 86.07(4) . . ?
S1 Fe2 S2 83.30(3) . . ?
C4 Fe2 Fe1 86.64(12) . . ?
C3 Fe2 Fe1 155.53(12) . . ?
P2 Fe2 Fe1 110.33(3) . . ?
S1 Fe2 Fe1 56.26(3) . . ?
S2 Fe2 Fe1 55.93(3) . . ?
Cl2 C38 Cl1 118.2(6) . . ?
Cl2 C38 H38A 107.8 . . ?
Cl1 C38 H38A 107.8 . . ?
Cl2 C38 H38B 107.8 . . ?
Cl1 C38 H38B 107.8 . . ?
H38A C38 H38B 107.1 . . ?
C40 C39 H39A 105(4) . . ?
C40 C39 H39B 100(4) . . ?
H39A C39 H39B 115(5) . . ?
C40 C39 H39C 104(4) . . ?
H39A C39 H39C 121(5) . . ?
H39B C39 H39C 110(4) . . ?
C41 C40 C39 126.6(11) . . ?
C41 C40 H40A 105(2) . . ?
C39 C40 H40A 104(2) . . ?
C41 C40 H40B 107(2) . . ?
C39 C40 H40B 106(2) . . ?
H40A C40 H40B 108(4) . . ?
C40 C41 C41 118.8(14) . 2_556 ?
C40 C41 H41A 107(2) . . ?
C41 C41 H41A 109(2) 2_556 . ?
C40 C41 H41B 111(2) . . ?
C41 C41 H41B 110(2) 2_556 . ?
H41A C41 H41B 99(4) . . ?

#----------------------------------------------------------------------------#
#                   SHELXL.RES FILE                                          #
#----------------------------------------------------------------------------#

_iucr_refine_instruction_details 
;
TITL AH57F2-a_170K in P-1
CELL  0.71073  11.7315  13.1271  15.1143   97.110  110.969   91.627
ZERR     1.00   0.0004   0.0004   0.0005    0.003    0.003    0.003
LATT   1
SFAC  C    H    O    P    S    FE   CL
UNIT  82   94   8    4    4    4    4
MERG   2
OMIT    -2  -1   2
OMIT    -1   3   0
OMIT     1  -3   1
OMIT     0  -3   1
SHEL   13 0.8
EQIV  $1  -X, -Y, 1-Z
SADI  C39 C40 C40 C41 C41 C41_$1
SADI  0.04 C39 C41 C40 C41_$1
DFIX  0.98 C39 H39A C39 H39B C39 H39C
DFIX  0.99 C40 H40A C40 H40B C41 H41A C41 H41B
DANG  1.60 H39A H39B H39A H39C H39B H39C
DANG  1.59 H40A H40B H41A H41B
SADI  0.04 C40 H39A C40 H39B C40 H39C
SADI  0.04 C39 H40A C39 H40B C41 H40A C41 H40B
SADI  0.04 C40 H41A C40 H41B C41_$1 H41A C41_$1 H41B
DELU C39 C40 C41
DELU C38 CL1 CL2
SADI  C38 CL1 C38 CL2
DELU  C38 CL1 CL2
FMAP   2
PLAN   25
SIZE     0.23   0.36   0.57
ACTA
BOND   $H
L.S.   4
TEMP  -103.00
WGHT    0.088800    3.088300
FVAR       3.30436
MOLE    1
C1    1    0.468228    0.092498    0.379347    11.00000    0.03534    0.04009 =
         0.03335    0.00375    0.01072    0.00199
C2    1    0.420411    0.186317    0.226967    11.00000    0.02923    0.03128 =
         0.03535   -0.00124    0.00591   -0.00086
C3    1    0.205953    0.451064    0.355722    11.00000    0.02666    0.03668 =
         0.02392    0.00596    0.00674    0.00159
C4    1    0.242789    0.342231    0.208310    11.00000    0.02837    0.03627 =
         0.03526    0.00732    0.00880    0.00678
C5    1    0.495846    0.338271    0.521016    11.00000    0.02772    0.04312 =
         0.02761    0.00314   -0.00105   -0.00036
AFIX  23
H5A   2    0.563871    0.292620    0.537701    11.00000   -1.20000
H5B   2    0.532644    0.409391    0.547741    11.00000   -1.20000
AFIX   0
C6    1    0.413893    0.312094    0.576145    11.00000    0.03244    0.03800 =
         0.02160    0.00574    0.00053    0.00164
C7    1    0.336444    0.210275    0.530484    11.00000    0.03797    0.03513 =
         0.02479    0.00912    0.00703    0.00584
AFIX  23
H7A   2    0.283969    0.199112    0.567706    11.00000   -1.20000
H7B   2    0.393142    0.154719    0.539630    11.00000   -1.20000
AFIX   0
C8    1    0.499782    0.293417    0.677189    11.00000    0.04328    0.05517 =
         0.02856    0.00969    0.00053    0.00803
AFIX  23
H8A   2    0.448590    0.268577    0.711093    11.00000   -1.20000
H8B   2    0.552000    0.237709    0.669341    11.00000   -1.20000
AFIX   0
C9    1    0.582808    0.386483    0.740489    11.00000    0.05565    0.07974 =
         0.02836    0.00723   -0.00767   -0.00419
AFIX 137
H9A   2    0.642089    0.406186    0.712338    11.00000   -1.50000
H9B   2    0.626531    0.368815    0.804515    11.00000   -1.50000
H9C   2    0.533079    0.444164    0.745231    11.00000   -1.50000
AFIX   0
C10   1    0.334001    0.401111    0.584182    11.00000    0.03764    0.03792 =
         0.02419    0.00287    0.00388    0.00085
AFIX  23
H10A  2    0.388147    0.465489    0.609813    11.00000   -1.20000
H10B  2    0.277750    0.408431    0.518866    11.00000   -1.20000
AFIX   0
C11   1    0.257519    0.391399    0.646486    11.00000    0.05495    0.06192 =
         0.03916    0.01033    0.02015    0.01461
AFIX 137
H11A  2    0.203686    0.327702    0.622647    11.00000   -1.50000
H11B  2    0.207845    0.450515    0.643989    11.00000   -1.50000
H11C  2    0.311986    0.389754    0.712770    11.00000   -1.50000
AFIX   0
C12   1    0.072803    0.097601    0.139582    11.00000    0.03201    0.03101 =
         0.02344    0.00290    0.00338    0.00137
AFIX  23
H12A  2    0.088680    0.153003    0.105627    11.00000   -1.20000
H12B  2    0.023390    0.040236    0.090685    11.00000   -1.20000
AFIX   0
C13   1   -0.001651    0.138855    0.200466    11.00000    0.02557    0.03198 =
         0.03130    0.00675    0.00541    0.00291
AFIX  23
H13A  2    0.015454    0.100368    0.255596    11.00000   -1.20000
H13B  2   -0.090059    0.126229    0.161301    11.00000   -1.20000
AFIX   0
C14   1    0.272494   -0.008948    0.118488    11.00000    0.03302    0.03498 =
         0.03296   -0.00286    0.01130   -0.00309
C15   1    0.249550    0.027214    0.032152    11.00000    0.04069    0.05414 =
         0.03275   -0.00049    0.01280   -0.00742
AFIX  43
H15   2    0.196408    0.080792    0.015672    11.00000   -1.20000
AFIX   0
C16   1    0.304017   -0.014564   -0.030822    11.00000    0.05421    0.08170 =
         0.03541   -0.01326    0.02125   -0.02749
AFIX  43
H16   2    0.288759    0.011628   -0.089512    11.00000   -1.20000
AFIX   0
C17   1    0.378215   -0.091832   -0.009361    11.00000    0.04996    0.07879 =
         0.06894   -0.02854    0.03680   -0.01435
AFIX  43
H17   2    0.413394   -0.120747   -0.053490    11.00000   -1.20000
AFIX   0
C18   1    0.402982   -0.128811    0.076485    11.00000    0.06399    0.07219 =
         0.07961   -0.01160    0.04195    0.01543
AFIX  43
H18   2    0.456092   -0.182573    0.091958    11.00000   -1.20000
AFIX   0
C19   1    0.350418   -0.087559    0.140124    11.00000    0.05369    0.05021 =
         0.05350    0.00185    0.02495    0.01131
AFIX  43
H19   2    0.367781   -0.113252    0.199266    11.00000   -1.20000
AFIX   0
C20   1    0.169340   -0.060148    0.252405    11.00000    0.03873    0.02735 =
         0.03585    0.00744    0.01625    0.00559
C21   1    0.076305   -0.129740    0.189403    11.00000    0.06823    0.03634 =
         0.04816    0.00485    0.01237   -0.00833
AFIX  43
H21   2    0.037978   -0.118502    0.124801    11.00000   -1.20000
AFIX   0
C22   1    0.038379   -0.215973    0.219755    11.00000    0.09371    0.03889 =
         0.07467    0.00536    0.01788   -0.02107
AFIX  43
H22   2   -0.027053   -0.262146    0.176264    11.00000   -1.20000
AFIX   0
C23   1    0.095067   -0.234703    0.312307    11.00000    0.07784    0.03810 =
         0.08808    0.02395    0.03810    0.00038
AFIX  43
H23   2    0.069660   -0.293998    0.332754    11.00000   -1.20000
AFIX   0
C24   1    0.189243   -0.166661    0.375348    11.00000    0.06109    0.05661 =
         0.06174    0.03475    0.02627    0.01360
AFIX  43
H24   2    0.229140   -0.179807    0.439190    11.00000   -1.20000
AFIX   0
C25   1    0.226152   -0.079560    0.346586    11.00000    0.04203    0.04263 =
         0.04394    0.01708    0.01555    0.00990
AFIX  43
H25   2    0.290255   -0.032809    0.390921    11.00000   -1.20000
AFIX   0
C26   1   -0.044913    0.337674    0.139370    11.00000    0.02388    0.03296 =
         0.03343    0.00650    0.00531    0.00430
C27   1   -0.102297    0.283151    0.047920    11.00000    0.03975    0.03902 =
         0.03316    0.00459    0.00004    0.00997
AFIX  43
H27   2   -0.103666    0.210155    0.038387    11.00000   -1.20000
AFIX   0
C28   1   -0.157352    0.334725   -0.029167    11.00000    0.05534    0.04859 =
         0.03049    0.00846   -0.00035    0.01041
AFIX  43
H28   2   -0.195674    0.296574   -0.091256    11.00000   -1.20000
AFIX   0
C29   1   -0.157527    0.439610   -0.017489    11.00000    0.04468    0.05230 =
         0.04895    0.02388   -0.00683    0.00228
AFIX  43
H29   2   -0.195133    0.474406   -0.070886    11.00000   -1.20000
AFIX   0
C30   1   -0.101772    0.494601    0.073818    11.00000    0.07032    0.03034 =
         0.06326    0.01064   -0.01514    0.00267
AFIX  43
H30   2   -0.102591    0.567447    0.083129    11.00000   -1.20000
AFIX   0
C31   1   -0.045261    0.443995    0.150984    11.00000    0.05519    0.03466 =
         0.04167    0.00320   -0.01282    0.00635
AFIX  43
H31   2   -0.006133    0.482531    0.212805    11.00000   -1.20000
AFIX   0
C32   1   -0.063937    0.301170    0.315039    11.00000    0.02763    0.03156 =
         0.03464    0.00115    0.00787    0.00161
C33   1   -0.191076    0.288074    0.270257    11.00000    0.03062    0.06796 =
         0.03995   -0.01652    0.00869   -0.00366
AFIX  43
H33   2   -0.226937    0.265739    0.203277    11.00000   -1.20000
AFIX   0
C34   1   -0.264967    0.307457    0.322924    11.00000    0.02635    0.07576 =
         0.06007   -0.01754    0.01734   -0.01032
AFIX  43
H34   2   -0.351476    0.298153    0.292066    11.00000   -1.20000
AFIX   0
C35   1   -0.213825    0.340215    0.419988    11.00000    0.03833    0.04862 =
         0.05565    0.00149    0.02816    0.00167
AFIX  43
H35   2   -0.265144    0.352868    0.455927    11.00000   -1.20000
AFIX   0
C36   1   -0.088955    0.354643    0.464975    11.00000    0.03837    0.05247 =
         0.03380    0.00440    0.01361    0.00228
AFIX  43
H36   2   -0.053948    0.378096    0.531798    11.00000   -1.20000
AFIX   0
C37   1   -0.013890    0.334934    0.412738    11.00000    0.02814    0.05028 =
         0.03276    0.00554    0.01062    0.00412
AFIX  43
H37   2    0.072519    0.344647    0.444157    11.00000   -1.20000
AFIX   0
O1    3    0.543962    0.044705    0.422104    11.00000    0.04161    0.06753 =
         0.06112    0.02853    0.01110    0.02487
O2    3    0.463399    0.195297    0.170757    11.00000    0.04445    0.05853 =
         0.04054   -0.00171    0.02156   -0.00993
O3    3    0.193076    0.536910    0.374756    11.00000    0.05173    0.03165 =
         0.04324   -0.00026    0.01289    0.00748
O4    3    0.245917    0.355622    0.135097    11.00000    0.05784    0.06463 =
         0.03675    0.02108    0.02375    0.01928
P1    4    0.219832    0.051819    0.210888    11.00000    0.02860    0.02643 =
         0.02489    0.00374    0.00777    0.00307
P2    4    0.033956    0.276716    0.244983    11.00000    0.02317    0.02826 =
         0.02412    0.00357    0.00447    0.00297
S1    5    0.436818    0.331409    0.390184    11.00000    0.02282    0.03251 =
         0.02745    0.00448    0.00540    0.00044
S2    5    0.237081    0.192066    0.403652    11.00000    0.02599    0.02903 =
         0.02430    0.00581    0.00594    0.00262
FE1   6    0.356442    0.171225    0.314762    11.00000    0.02414    0.02839 =
         0.02472    0.00438    0.00578    0.00386
FE2   6    0.231458    0.324111    0.318046    11.00000    0.02252    0.02667 =
         0.02227    0.00492    0.00471    0.00260
MOLE    2
PART    1
C38   1    0.420830    0.368418    0.016206    11.00000    0.10592    0.11242 =
         0.15135    0.03381    0.06035    0.02376
AFIX  23
H38A  2    0.391311    0.438313    0.014156    11.00000   -1.20000
H38B  2    0.405540    0.340865    0.069371    11.00000   -1.20000
AFIX   0
CL1   7    0.334465    0.294393   -0.086228    11.00000    0.15149    0.21997 =
         0.19137    0.00086    0.04299    0.08370
CL2   7    0.571259    0.380243    0.043412    11.00000    0.14280    0.12736 =
         0.29756    0.07320    0.09985    0.03894
MOLE    3
PART    0
C39   1    0.251536    0.024385    0.703798    11.00000    0.39900    0.15466 =
         0.08840   -0.02728    0.14733   -0.10931
C40   1    0.157246   -0.019324    0.605531    11.00000    0.14205    0.12902 =
         0.17784   -0.00312    0.07348   -0.00005
C41   1    0.044176    0.029778    0.549296    11.00000    0.12278    0.14798 =
         0.47296    0.11654    0.18570    0.05434
H39A  2    0.322740   -0.012117    0.709028    11.00000   -1.50000
H39B  2    0.208152    0.006039    0.744604    11.00000   -1.50000
H39C  2    0.253496    0.097248    0.703211    11.00000   -1.50000
H40A  2    0.126449   -0.086842    0.615861    11.00000   -1.20000
H40B  2    0.203980   -0.033955    0.562719    11.00000   -1.20000
H41A  2   -0.003095    0.045326    0.591540    11.00000   -1.20000
H41B  2    0.064898    0.100626    0.541831    11.00000   -1.20000
HKLF    4
 
REM  AH57F2-a_170K in P-1
REM R1 =  0.0563 for   7245 Fo > 4sig(Fo)  and  0.0694 for all   8791 data
REM    501 parameters refined using     38 restraints
 
END
 
WGHT      0.0887      3.0861
REM Highest difference peak  1.151,  deepest hole -1.136,  1-sigma level  0.107
Q1    1   0.4529  0.4613 -0.0247  11.00000  0.05    1.15
Q2    1   0.0840  0.0643  0.6362  11.00000  0.05    0.92
Q3    1   0.1001  0.0324  0.5533  11.00000  0.05    0.58
Q4    1   0.0749 -0.0173  0.6165  11.00000  0.05    0.47
Q5    1   0.3082  0.1812  0.3661  11.00000  0.05    0.46
Q6    1  -0.0136  0.2808  0.2852  11.00000  0.05    0.44
Q7    1   0.2698  0.3179  0.2646  11.00000  0.05    0.42
Q8    1   0.1795 -0.0145  0.2189  11.00000  0.05    0.40
Q9    1   0.2045  0.4016  0.3005  11.00000  0.05    0.37
Q10   1   0.2521  0.0204  0.1619  11.00000  0.05    0.36
Q11   1   0.3599  0.1956  0.2463  11.00000  0.05    0.35
Q12   1   0.3775  0.0953  0.3326  11.00000  0.05    0.35
Q13   1   0.2051 -0.0750  0.2848  11.00000  0.05    0.34
Q14   1   0.4567  0.3377  0.4556  11.00000  0.05    0.34
Q15   1   0.3235  0.2396  0.3100  11.00000  0.05    0.34
Q16   1   0.0424  0.1312  0.1731  11.00000  0.05    0.32
Q17   1   0.3587  0.3806  0.3696  11.00000  0.05    0.32
Q18   1  -0.1577  0.3043  0.0249  11.00000  0.05    0.31
Q19   1   0.1394  0.3384  0.3307  11.00000  0.05    0.31
Q20   1  -0.0597  0.4597  0.1986  11.00000  0.05    0.31
Q21   1   0.2605  0.2389  0.3451  11.00000  0.05    0.30
Q22   1   0.2860  0.1013  0.2799  11.00000  0.05    0.30
Q23   1  -0.1399  0.3835 -0.0108  11.00000  0.05    0.30
Q24   1   0.2809  0.0147 -0.0554  11.00000  0.05    0.30
Q25   1   0.2999  0.0356  0.0239  11.00000  0.05    0.29
;

#----------------------------------------------------------------------------#
#                   VALIDATION RESPONSE FORM                                 #
#----------------------------------------------------------------------------#

# start Validation Reply Form
_vrf_PUBL006_GLOBAL              
;
PROBLEM: _publ_requested_journal is missing
RESPONSE: Not yet submitted
;
_vrf_PUBL012_GLOBAL              
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: Not yet submitted
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   END OF CIF                                               #
#----------------------------------------------------------------------------#
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
