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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_x1706fin_compound_1a
_database_code_depnum_ccdc_archive 'CCDC 1420127'
_audit_update_record             
;
2015-08-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_date             2012-12-14T12:30:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C15 H11 Cr Fe O5 P'
_chemical_formula_weight         410.06

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.8262(2)
_cell_length_b                   12.9247(2)
_cell_length_c                   20.5761(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3145.06(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    23331
_cell_measurement_theta_min      2.964
_cell_measurement_theta_max      37.5281

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.82448
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0394112
_diffrn_orient_matrix_ub_12      0.0249033
_diffrn_orient_matrix_ub_13      -0.0207556
_diffrn_orient_matrix_ub_21      0.0318055
_diffrn_orient_matrix_ub_22      -0.0158066
_diffrn_orient_matrix_ub_23      -0.0274709
_diffrn_orient_matrix_ub_31      -0.0321077
_diffrn_orient_matrix_ub_32      -0.0462843
_diffrn_orient_matrix_ub_33      -0.0017835
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_number            83007
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_full        36.32
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             7620
_reflns_number_gt                6432
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
 SHELXS-97
 Program for Crystal Structure Analysis (Release 97-2)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;

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

_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   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)+(0.0286P)²+1.5864P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7620
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
Fe1 Fe 0.130397(12) 0.722363(11) 0.745378(7) 0.01532(3) Uani 1 1 d . . .
Cr1 Cr 0.227226(15) 0.637700(14) 0.973644(8) 0.01748(4) Uani 1 1 d . . .
P1 P 0.10586(2) 0.59104(2) 0.887252(14) 0.01774(5) Uani 1 1 d . . .
O1 O 0.16040(13) 0.44135(10) 1.04480(6) 0.0472(3) Uani 1 1 d . . .
O2 O 0.42660(9) 0.51955(9) 0.91706(6) 0.0390(2) Uani 1 1 d . . .
O3 O 0.37855(9) 0.69593(9) 1.08556(5) 0.0343(2) Uani 1 1 d . . .
O4 O 0.03931(11) 0.76065(12) 1.03743(6) 0.0467(3) Uani 1 1 d . . .
O5 O 0.29611(9) 0.83609(8) 0.90544(5) 0.0331(2) Uani 1 1 d . . .
C1 C 0.14921(9) 0.59656(8) 0.80352(5) 0.01685(16) Uani 1 1 d . . .
C2 C 0.07854(10) 0.57176(8) 0.74901(6) 0.01993(18) Uani 1 1 d . . .
C3 C 0.14238(11) 0.58861(9) 0.69153(6) 0.0226(2) Uani 1 1 d . . .
C4 C 0.25189(10) 0.62385(9) 0.70952(6) 0.02132(19) Uani 1 1 d . . .
C5 C 0.25673(9) 0.62887(8) 0.77868(5) 0.01795(17) Uani 1 1 d . . .
C6 C 0.07734(10) 0.84435(8) 0.80136(6) 0.02120(19) Uani 1 1 d . . .
C7 C -0.00916(10) 0.81427(9) 0.75767(7) 0.0243(2) Uani 1 1 d . . .
C8 C 0.03336(13) 0.82420(10) 0.69345(7) 0.0291(3) Uani 1 1 d . . .
C9 C 0.14687(13) 0.86073(10) 0.69776(7) 0.0294(3) Uani 1 1 d . . .
C10 C 0.17391(11) 0.87317(9) 0.76459(7) 0.0239(2) Uani 1 1 d . . .
C11 C 0.18406(12) 0.51523(11) 1.01801(6) 0.0277(2) Uani 1 1 d . . .
C12 C 0.35016(10) 0.56338(10) 0.93635(6) 0.0236(2) Uani 1 1 d . . .
C13 C 0.32112(10) 0.67387(10) 1.04275(6) 0.0235(2) Uani 1 1 d . . .
C14 C 0.10830(11) 0.71317(11) 1.01294(6) 0.0275(2) Uani 1 1 d . . .
C15 C 0.26995(10) 0.76038(9) 0.92940(6) 0.02202(19) Uani 1 1 d . . .
H1P1 H 0.0679(15) 0.4986(13) 0.8920(8) 0.027(4) Uiso 1 1 d . . .
H2P1 H 0.0101(15) 0.6418(13) 0.8834(8) 0.027(4) Uiso 1 1 d . . .
H2 H 0.0063(15) 0.5500(13) 0.7514(8) 0.022(4) Uiso 1 1 d . . .
H3 H 0.1165(15) 0.5804(16) 0.6491(10) 0.037(5) Uiso 1 1 d . . .
H4 H 0.3091(15) 0.6422(13) 0.6813(8) 0.024(4) Uiso 1 1 d . . .
H5 H 0.3158(15) 0.6502(13) 0.8033(8) 0.023(4) Uiso 1 1 d . . .
H6 H 0.0690(15) 0.8439(14) 0.8489(9) 0.030(4) Uiso 1 1 d . . .
H7 H -0.0827(17) 0.7909(14) 0.7699(9) 0.032(5) Uiso 1 1 d . . .
H8 H -0.0024(17) 0.8090(15) 0.6548(10) 0.039(5) Uiso 1 1 d . . .
H9 H 0.1972(18) 0.8743(15) 0.6650(10) 0.040(5) Uiso 1 1 d . . .
H10 H 0.2430(15) 0.8951(14) 0.7809(9) 0.027(4) Uiso 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
Fe1 C1 2.0308(10) . ?
Fe1 C5 2.0401(11) . ?
Fe1 C2 2.0422(11) . ?
Fe1 C8 2.0472(12) . ?
Fe1 C9 2.0485(12) . ?
Fe1 C7 2.0491(12) . ?
Fe1 C6 2.0509(11) . ?
Fe1 C10 2.0543(11) . ?
Fe1 C4 2.0567(11) . ?
Fe1 C3 2.0582(11) . ?
Cr1 C13 1.8637(12) . ?
Cr1 C14 1.8929(13) . ?
Cr1 C15 1.8969(12) . ?
Cr1 C11 1.8972(13) . ?
Cr1 C12 1.9040(12) . ?
Cr1 P1 2.3630(3) . ?
P1 C1 1.7990(11) . ?
P1 H1P1 1.280(18) . ?
P1 H2P1 1.311(17) . ?
O1 C11 1.1375(17) . ?
O2 C12 1.1383(16) . ?
O3 C13 1.1482(15) . ?
O4 C14 1.1385(16) . ?
O5 C15 1.1386(15) . ?
C1 C5 1.4326(15) . ?
C1 C2 1.4350(15) . ?
C2 C3 1.4201(17) . ?
C2 H2 0.900(17) . ?
C3 C4 1.4218(17) . ?
C3 H3 0.93(2) . ?
C4 C5 1.4258(16) . ?
C4 H4 0.923(18) . ?
C5 H5 0.906(17) . ?
C6 C7 1.4163(18) . ?
C6 C10 1.4195(17) . ?
C6 H6 0.983(18) . ?
C7 C8 1.4196(19) . ?
C7 H7 0.95(2) . ?
C8 C9 1.426(2) . ?
C8 H8 0.92(2) . ?
C9 C10 1.421(2) . ?
C9 H9 0.92(2) . ?
C10 H10 0.928(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C5 41.21(4) . . ?
C1 Fe1 C2 41.26(4) . . ?
C5 Fe1 C2 69.09(4) . . ?
C1 Fe1 C8 152.08(5) . . ?
C5 Fe1 C8 165.16(5) . . ?
C2 Fe1 C8 117.62(5) . . ?
C1 Fe1 C9 166.00(6) . . ?
C5 Fe1 C9 127.45(5) . . ?
C2 Fe1 C9 151.42(5) . . ?
C8 Fe1 C9 40.75(6) . . ?
C1 Fe1 C7 118.66(5) . . ?
C5 Fe1 C7 153.10(5) . . ?
C2 Fe1 C7 107.82(5) . . ?
C8 Fe1 C7 40.55(6) . . ?
C9 Fe1 C7 68.26(5) . . ?
C1 Fe1 C6 108.55(4) . . ?
C5 Fe1 C6 119.39(5) . . ?
C2 Fe1 C6 128.34(5) . . ?
C8 Fe1 C6 68.12(5) . . ?
C9 Fe1 C6 68.07(5) . . ?
C7 Fe1 C6 40.42(5) . . ?
C1 Fe1 C10 128.23(5) . . ?
C5 Fe1 C10 108.29(5) . . ?
C2 Fe1 C10 166.54(5) . . ?
C8 Fe1 C10 68.34(5) . . ?
C9 Fe1 C10 40.53(6) . . ?
C7 Fe1 C10 68.16(5) . . ?
C6 Fe1 C10 40.46(5) . . ?
C1 Fe1 C4 68.85(4) . . ?
C5 Fe1 C4 40.73(5) . . ?
C2 Fe1 C4 68.46(5) . . ?
C8 Fe1 C4 127.04(5) . . ?
C9 Fe1 C4 107.60(5) . . ?
C7 Fe1 C4 164.97(5) . . ?
C6 Fe1 C4 153.02(5) . . ?
C10 Fe1 C4 118.78(5) . . ?
C1 Fe1 C3 68.72(5) . . ?
C5 Fe1 C3 68.46(5) . . ?
C2 Fe1 C3 40.52(5) . . ?
C8 Fe1 C3 107.31(5) . . ?
C9 Fe1 C3 117.98(5) . . ?
C7 Fe1 C3 127.50(5) . . ?
C6 Fe1 C3 165.72(5) . . ?
C10 Fe1 C3 152.04(5) . . ?
C4 Fe1 C3 40.43(5) . . ?
C13 Cr1 C14 89.29(6) . . ?
C13 Cr1 C15 89.87(5) . . ?
C14 Cr1 C15 88.41(6) . . ?
C13 Cr1 C11 90.14(6) . . ?
C14 Cr1 C11 91.40(6) . . ?
C15 Cr1 C11 179.81(6) . . ?
C13 Cr1 C12 88.80(5) . . ?
C14 Cr1 C12 178.08(6) . . ?
C15 Cr1 C12 91.43(5) . . ?
C11 Cr1 C12 88.77(6) . . ?
C13 Cr1 P1 179.06(4) . . ?
C14 Cr1 P1 90.09(4) . . ?
C15 Cr1 P1 90.80(4) . . ?
C11 Cr1 P1 89.17(4) . . ?
C12 Cr1 P1 91.83(4) . . ?
C1 P1 Cr1 122.49(4) . . ?
C1 P1 H1P1 102.2(8) . . ?
Cr1 P1 H1P1 113.2(8) . . ?
C1 P1 H2P1 99.7(7) . . ?
Cr1 P1 H2P1 116.3(7) . . ?
H1P1 P1 H2P1 99.7(11) . . ?
C5 C1 C2 107.66(9) . . ?
C5 C1 P1 127.31(8) . . ?
C2 C1 P1 125.00(8) . . ?
C5 C1 Fe1 69.74(6) . . ?
C2 C1 Fe1 69.79(6) . . ?
P1 C1 Fe1 124.38(5) . . ?
C3 C2 C1 107.88(10) . . ?
C3 C2 Fe1 70.35(6) . . ?
C1 C2 Fe1 68.95(6) . . ?
C3 C2 H2 126.7(10) . . ?
C1 C2 H2 125.5(10) . . ?
Fe1 C2 H2 125.8(11) . . ?
C2 C3 C4 108.46(10) . . ?
C2 C3 Fe1 69.13(6) . . ?
C4 C3 Fe1 69.73(6) . . ?
C2 C3 H3 126.1(12) . . ?
C4 C3 H3 125.4(12) . . ?
Fe1 C3 H3 125.3(12) . . ?
C3 C4 C5 108.12(10) . . ?
C3 C4 Fe1 69.84(7) . . ?
C5 C4 Fe1 69.01(6) . . ?
C3 C4 H4 125.9(11) . . ?
C5 C4 H4 126.0(11) . . ?
Fe1 C4 H4 125.4(10) . . ?
C4 C5 C1 107.89(10) . . ?
C4 C5 Fe1 70.26(6) . . ?
C1 C5 Fe1 69.05(6) . . ?
C4 C5 H5 127.1(11) . . ?
C1 C5 H5 125.0(11) . . ?
Fe1 C5 H5 124.9(10) . . ?
C7 C6 C10 108.35(11) . . ?
C7 C6 Fe1 69.72(6) . . ?
C10 C6 Fe1 69.90(6) . . ?
C7 C6 H6 123.9(11) . . ?
C10 C6 H6 127.7(11) . . ?
Fe1 C6 H6 125.8(11) . . ?
C6 C7 C8 108.07(11) . . ?
C6 C7 Fe1 69.86(7) . . ?
C8 C7 Fe1 69.65(7) . . ?
C6 C7 H7 125.3(11) . . ?
C8 C7 H7 126.6(12) . . ?
Fe1 C7 H7 125.7(11) . . ?
C7 C8 C9 107.79(12) . . ?
C7 C8 Fe1 69.79(7) . . ?
C9 C8 Fe1 69.68(7) . . ?
C7 C8 H8 128.4(12) . . ?
C9 C8 H8 123.8(12) . . ?
Fe1 C8 H8 124.8(12) . . ?
C10 C9 C8 108.03(11) . . ?
C10 C9 Fe1 69.95(7) . . ?
C8 C9 Fe1 69.58(7) . . ?
C10 C9 H9 123.0(13) . . ?
C8 C9 H9 129.0(13) . . ?
Fe1 C9 H9 125.5(12) . . ?
C6 C10 C9 107.76(11) . . ?
C6 C10 Fe1 69.64(6) . . ?
C9 C10 Fe1 69.52(7) . . ?
C6 C10 H10 126.6(11) . . ?
C9 C10 H10 125.6(11) . . ?
Fe1 C10 H10 125.4(11) . . ?
O1 C11 Cr1 178.63(14) . . ?
O2 C12 Cr1 176.40(12) . . ?
O3 C13 Cr1 179.63(13) . . ?
O4 C14 Cr1 177.79(14) . . ?
O5 C15 Cr1 176.97(11) . . ?
####################################################################### 
# 
# 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_x1578fin_compound_1c
_database_code_depnum_ccdc_archive 'CCDC 1420128'
_audit_update_record             
;
2015-08-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_date             2015-08-22T20:04:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C15 H11 Fe O5 P W'
_chemical_formula_weight         541.91

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.01670(10)
_cell_length_b                   12.98960(10)
_cell_length_c                   20.8330(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3251.87(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    33748
_cell_measurement_theta_min      2.9274
_cell_measurement_theta_max      37.4586

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

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_F_000             2048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -29 0.0329
1 0 29 0.042
9 -16 -1 0.1308
-11 14 2 0.0921
-16 -6 1 0.1104
15 9 1 0.1008
17 2 -4 0.1163


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

_exptl_absorpt_coefficient_mu    8.08
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.553

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.025521
_diffrn_orient_matrix_ub_12      -0.0463224
_diffrn_orient_matrix_ub_13      -0.010394
_diffrn_orient_matrix_ub_21      0.0210954
_diffrn_orient_matrix_ub_22      -0.0081716
_diffrn_orient_matrix_ub_23      0.0313917
_diffrn_orient_matrix_ub_31      -0.048866
_diffrn_orient_matrix_ub_32      -0.027725
_diffrn_orient_matrix_ub_33      0.0081165
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_number            100043
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         36.317
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             7875
_reflns_number_gt                6883
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_structure_solution    
;
 SHELXS-97
 Program for Crystal Structure Analysis (Release 97-2)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;

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

_atom_sites_solution_hydrogens   difmap

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0112P)²+10.8417P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7875
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.544
_refine_diff_density_min         -1.58
_refine_diff_density_rms         0.146

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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
W W -0.849 6.8722 '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'
P P 0.1023 0.0942 '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'
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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.22749(2) 0.63614(2) 0.97303(2) 0.01907(3) Uani 1 1 d . . . . .
Fe1 Fe 0.13190(3) 0.71972(3) 0.74266(2) 0.01792(7) Uani 1 1 d . . . . .
P1 P 0.10077(6) 0.58895(6) 0.88181(4) 0.01983(12) Uani 1 1 d . . . . .
O1 O 0.1536(3) 0.4317(3) 1.04521(16) 0.0554(9) Uani 1 1 d . . . . .
O2 O 0.4323(2) 0.5113(2) 0.91521(16) 0.0436(7) Uani 1 1 d . . . . .
O3 O 0.3850(2) 0.6943(2) 1.08849(12) 0.0360(6) Uani 1 1 d . . . . .
O4 O 0.0381(3) 0.7699(3) 1.03924(15) 0.0535(9) Uani 1 1 d . . . . .
O5 O 0.3005(3) 0.8408(2) 0.90128(14) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.1468(2) 0.5935(2) 0.79963(14) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.0801(3) 0.5700(2) 0.74460(15) 0.0228(5) Uani 1 1 d . . . . .
C3 C 0.1456(3) 0.5873(2) 0.68871(15) 0.0262(6) Uani 1 1 d . . . . .
C4 C 0.2529(3) 0.6217(2) 0.70849(15) 0.0242(5) Uani 1 1 d . . . . .
C5 C 0.2547(2) 0.6257(2) 0.77671(14) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.0798(3) 0.8413(2) 0.79804(16) 0.0242(5) Uani 1 1 d . . . . .
C7 C -0.0051(3) 0.8117(2) 0.75511(19) 0.0287(6) Uani 1 1 d . . . . .
C8 C 0.0363(4) 0.8217(3) 0.69218(18) 0.0356(8) Uani 1 1 d . . . . .
C9 C 0.1473(4) 0.8573(3) 0.69590(18) 0.0344(8) Uani 1 1 d . . . . .
C10 C 0.1744(3) 0.8698(2) 0.76163(18) 0.0282(6) Uani 1 1 d . . . . .
C11 C 0.1785(3) 0.5053(3) 1.01954(16) 0.0319(7) Uani 1 1 d . . . . .
C12 C 0.3574(3) 0.5548(2) 0.93419(15) 0.0254(5) Uani 1 1 d . . . . .
C13 C 0.3282(3) 0.6730(3) 1.04657(15) 0.0255(5) Uani 1 1 d . . . . .
C14 C 0.1033(3) 0.7198(3) 1.01505(16) 0.0314(7) Uani 1 1 d . . . . .
C15 C 0.2742(3) 0.7664(2) 0.92592(14) 0.0248(5) Uani 1 1 d . . . . .
H1P1 H 0.056(3) 0.498(3) 0.8873(17) 0.020(9) Uiso 1 1 d . . . . .
H2 H 0.007(4) 0.552(3) 0.745(2) 0.032(11) Uiso 1 1 d . . . . .
H2P1 H 0.006(4) 0.631(3) 0.881(2) 0.035(12) Uiso 1 1 d . . . . .
H3 H 0.121(3) 0.580(3) 0.6456(18) 0.021(9) Uiso 1 1 d . . . . .
H4 H 0.312(4) 0.642(3) 0.680(2) 0.034(11) Uiso 1 1 d . . . . .
H5 H 0.317(3) 0.651(3) 0.8032(18) 0.021(9) Uiso 1 1 d . . . . .
H6 H 0.070(4) 0.841(3) 0.842(2) 0.031(11) Uiso 1 1 d . . . . .
H7 H -0.069(4) 0.790(3) 0.767(2) 0.037(12) Uiso 1 1 d . . . . .
H8 H 0.002(4) 0.807(4) 0.661(2) 0.039(13) Uiso 1 1 d . . . . .
H9 H 0.185(4) 0.866(3) 0.663(2) 0.033(11) Uiso 1 1 d . . . . .
H10 H 0.239(4) 0.889(3) 0.777(2) 0.034(12) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
W1 C13 2.010(3) . ?
W1 C15 2.035(3) . ?
W1 C14 2.043(3) . ?
W1 C11 2.043(3) . ?
W1 C12 2.051(3) . ?
W1 P1 2.5112(8) . ?
Fe1 C1 2.032(3) . ?
Fe1 C2 2.042(3) . ?
Fe1 C5 2.042(3) . ?
Fe1 C9 2.044(3) . ?
Fe1 C8 2.045(3) . ?
Fe1 C7 2.051(3) . ?
Fe1 C6 2.054(3) . ?
Fe1 C10 2.054(3) . ?
Fe1 C4 2.060(3) . ?
Fe1 C3 2.062(3) . ?
P1 C1 1.800(3) . ?
P1 H1P1 1.30(4) . ?
P1 H2P1 1.26(4) . ?
O1 C11 1.136(4) . ?
O2 C12 1.134(4) . ?
O3 C13 1.143(4) . ?
O4 C14 1.136(4) . ?
O5 C15 1.139(4) . ?
C1 C2 1.432(4) . ?
C1 C5 1.443(4) . ?
C2 C3 1.423(5) . ?
C2 H2 0.90(4) . ?
C3 C4 1.426(5) . ?
C3 H3 0.95(4) . ?
C4 C5 1.422(4) . ?
C4 H4 0.96(4) . ?
C5 H5 0.98(4) . ?
C6 C7 1.411(5) . ?
C6 C10 1.416(5) . ?
C6 H6 0.93(4) . ?
C7 C8 1.409(6) . ?
C7 H7 0.85(5) . ?
C8 C9 1.414(6) . ?
C8 H8 0.80(5) . ?
C9 C10 1.417(5) . ?
C9 H9 0.83(5) . ?
C10 H10 0.87(5) . ?

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
C13 W1 C15 90.19(13) . . ?
C13 W1 C14 89.22(13) . . ?
C15 W1 C14 88.03(14) . . ?
C13 W1 C11 90.60(14) . . ?
C15 W1 C11 179.15(14) . . ?
C14 W1 C11 91.66(15) . . ?
C13 W1 C12 88.01(13) . . ?
C15 W1 C12 91.62(13) . . ?
C14 W1 C12 177.21(13) . . ?
C11 W1 C12 88.73(14) . . ?
C13 W1 P1 179.48(10) . . ?
C15 W1 P1 90.30(9) . . ?
C14 W1 P1 90.64(10) . . ?
C11 W1 P1 88.91(11) . . ?
C12 W1 P1 92.13(9) . . ?
C1 Fe1 C2 41.14(11) . . ?
C1 Fe1 C5 41.49(11) . . ?
C2 Fe1 C5 69.13(12) . . ?
C1 Fe1 C9 167.40(15) . . ?
C2 Fe1 C9 150.43(15) . . ?
C5 Fe1 C9 128.52(15) . . ?
C1 Fe1 C8 150.79(15) . . ?
C2 Fe1 C8 117.13(15) . . ?
C5 Fe1 C8 166.39(15) . . ?
C9 Fe1 C8 40.47(17) . . ?
C1 Fe1 C7 117.83(13) . . ?
C2 Fe1 C7 107.91(13) . . ?
C5 Fe1 C7 152.18(14) . . ?
C9 Fe1 C7 67.91(15) . . ?
C8 Fe1 C7 40.23(16) . . ?
C1 Fe1 C6 108.62(12) . . ?
C2 Fe1 C6 128.93(13) . . ?
C5 Fe1 C6 119.01(12) . . ?
C9 Fe1 C6 67.85(14) . . ?
C8 Fe1 C6 67.63(14) . . ?
C7 Fe1 C6 40.21(14) . . ?
C1 Fe1 C10 129.17(13) . . ?
C2 Fe1 C10 167.40(14) . . ?
C5 Fe1 C10 108.73(13) . . ?
C9 Fe1 C10 40.45(15) . . ?
C8 Fe1 C10 67.90(15) . . ?
C7 Fe1 C10 67.83(14) . . ?
C6 Fe1 C10 40.33(13) . . ?
C1 Fe1 C4 68.94(12) . . ?
C2 Fe1 C4 68.47(13) . . ?
C5 Fe1 C4 40.57(12) . . ?
C9 Fe1 C4 108.17(14) . . ?
C8 Fe1 C4 128.27(15) . . ?
C7 Fe1 C4 166.08(14) . . ?
C6 Fe1 C4 152.23(13) . . ?
C10 Fe1 C4 118.54(13) . . ?
C1 Fe1 C3 68.77(12) . . ?
C2 Fe1 C3 40.56(13) . . ?
C5 Fe1 C3 68.46(12) . . ?
C9 Fe1 C3 117.56(14) . . ?
C8 Fe1 C3 107.76(14) . . ?
C7 Fe1 C3 128.24(14) . . ?
C6 Fe1 C3 166.50(14) . . ?
C10 Fe1 C3 151.32(14) . . ?
C4 Fe1 C3 40.48(13) . . ?
C1 P1 W1 121.69(9) . . ?
C1 P1 H1P1 104.0(16) . . ?
W1 P1 H1P1 113.9(16) . . ?
C1 P1 H2P1 105(2) . . ?
W1 P1 H2P1 117(2) . . ?
H1P1 P1 H2P1 91(2) . . ?
C2 C1 C5 107.4(3) . . ?
C2 C1 P1 125.6(2) . . ?
C5 C1 P1 126.9(2) . . ?
C2 C1 Fe1 69.80(16) . . ?
C5 C1 Fe1 69.64(16) . . ?
P1 C1 Fe1 123.70(14) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 Fe1 70.47(17) . . ?
C1 C2 Fe1 69.06(15) . . ?
C3 C2 H2 125(3) . . ?
C1 C2 H2 126(3) . . ?
Fe1 C2 H2 122(3) . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 Fe1 68.97(16) . . ?
C4 C3 Fe1 69.67(17) . . ?
C2 C3 H3 126(2) . . ?
C4 C3 H3 126(2) . . ?
Fe1 C3 H3 125(2) . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 Fe1 69.07(16) . . ?
C3 C4 Fe1 69.84(17) . . ?
C5 C4 H4 127(3) . . ?
C3 C4 H4 125(3) . . ?
Fe1 C4 H4 125(3) . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 Fe1 70.36(17) . . ?
C1 C5 Fe1 68.87(15) . . ?
C4 C5 H5 126(2) . . ?
C1 C5 H5 126(2) . . ?
Fe1 C5 H5 123(2) . . ?
C7 C6 C10 108.2(3) . . ?
C7 C6 Fe1 69.79(18) . . ?
C10 C6 Fe1 69.85(17) . . ?
C7 C6 H6 122(3) . . ?
C10 C6 H6 130(3) . . ?
Fe1 C6 H6 127(3) . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 Fe1 69.6(2) . . ?
C6 C7 Fe1 70.00(18) . . ?
C8 C7 H7 128(3) . . ?
C6 C7 H7 124(3) . . ?
Fe1 C7 H7 124(3) . . ?
C7 C8 C9 108.2(3) . . ?
C7 C8 Fe1 70.12(19) . . ?
C9 C8 Fe1 69.7(2) . . ?
C7 C8 H8 125(3) . . ?
C9 C8 H8 127(3) . . ?
Fe1 C8 H8 124(3) . . ?
C8 C9 C10 107.9(3) . . ?
C8 C9 Fe1 69.8(2) . . ?
C10 C9 Fe1 70.15(18) . . ?
C8 C9 H9 121(3) . . ?
C10 C9 H9 131(3) . . ?
Fe1 C9 H9 124(3) . . ?
C6 C10 C9 107.7(3) . . ?
C6 C10 Fe1 69.81(17) . . ?
C9 C10 Fe1 69.39(19) . . ?
C6 C10 H10 127(3) . . ?
C9 C10 H10 126(3) . . ?
Fe1 C10 H10 124(3) . . ?
O1 C11 W1 178.5(4) . . ?
O2 C12 W1 176.7(3) . . ?
O3 C13 W1 179.7(3) . . ?
O4 C14 W1 176.6(4) . . ?
O5 C15 W1 178.0(3) . . ?
####################################################################### 
# 
# 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_x1695fin_compound_2a
_database_code_depnum_ccdc_archive 'CCDC 1420129'
_audit_update_record             
;
2015-08-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_date             2012-11-09T12:00:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C24 H22 Cr Fe2 O4 P2'
_chemical_formula_weight         600.06
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.4639(3)
_cell_length_b                   5.9608(2)
_cell_length_c                   57.054(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4578.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12510
_cell_measurement_theta_min      2.8506
_cell_measurement_theta_max      26.3045

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

_exptl_crystal_description       'small needle'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.47469
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0506855
_diffrn_orient_matrix_ub_12      -0.0034072
_diffrn_orient_matrix_ub_13      0.0036896
_diffrn_orient_matrix_ub_21      -0.0144125
_diffrn_orient_matrix_ub_22      0.0119573
_diffrn_orient_matrix_ub_23      0.0031034
_diffrn_orient_matrix_ub_31      -0.0019199
_diffrn_orient_matrix_ub_32      0.0002217
_diffrn_orient_matrix_ub_33      -0.1187693
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_number            32030
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7897
_reflns_number_gt                7443
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   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)+(0.0798P)²+18.8178P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7897
_refine_ls_number_parameters     596
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(3)
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.149

#----------------------------------------------------------------------------#
#                   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
Cr Cr 0.3209 0.6236 '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'
P P 0.1023 0.0942 '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'
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'

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
Cr1 Cr 0.57468(9) 0.4231(2) 0.90698(3) 0.0251(3) Uani 1 1 d . . .
Fe1 Fe 0.67647(9) 0.2835(2) 0.98915(2) 0.0262(3) Uani 1 1 d . . .
Fe2 Fe 0.44887(9) 0.2698(2) 0.82710(2) 0.0267(3) Uani 1 1 d . . .
P1 P 0.53462(17) 0.2053(4) 0.93987(4) 0.0274(5) Uani 1 1 d . . .
H1P1 H 0.4332 0.144 0.9375 0.033 Uiso 1 1 calc R . .
H2P1 H 0.5906 0.0042 0.938 0.033 Uiso 1 1 calc R . .
P2 P 0.45441(17) 0.2092(4) 0.88720(4) 0.0265(5) Uani 1 1 d . . .
H1P2 H 0.499 -0.0022 0.8827 0.032 Uiso 1 1 calc R . .
H2P2 H 0.3773 0.1693 0.9037 0.032 Uiso 1 1 calc R . .
O1 O 0.7310(5) 0.0939(13) 0.89039(14) 0.050(2) Uani 1 1 d . . .
O2 O 0.7336(5) 0.6924(12) 0.93131(13) 0.0380(16) Uani 1 1 d . . .
O3 O 0.4040(5) 0.7276(11) 0.92124(14) 0.0392(17) Uani 1 1 d . . .
O4 O 0.6208(5) 0.7059(12) 0.86456(12) 0.0392(16) Uani 1 1 d . . .
C1 C 0.5500(6) 0.3049(15) 0.96948(17) 0.0284(19) Uani 1 1 d . . .
C2 C 0.5778(6) 0.5212(13) 0.97705(17) 0.0235(19) Uani 1 1 d . . .
H2 H 0.593 0.645 0.9672 0.028 Uiso 1 1 calc R . .
C3 C 0.5792(6) 0.5221(15) 1.00193(18) 0.029(2) Uani 1 1 d . . .
H3 H 0.5952 0.6475 1.0115 0.035 Uiso 1 1 calc R . .
C4 C 0.5534(7) 0.3095(17) 1.01009(19) 0.035(2) Uani 1 1 d . . .
H4 H 0.5491 0.2649 1.026 0.042 Uiso 1 1 calc R . .
C5 C 0.5344(6) 0.1698(13) 0.99007(17) 0.0249(18) Uani 1 1 d . . .
H5 H 0.5151 0.0165 0.9904 0.03 Uiso 1 1 calc R . .
C6 C 0.7849(6) 0.1413(17) 0.96848(18) 0.034(2) Uani 1 1 d . . .
H6 H 0.7772 0.0902 0.9528 0.04 Uiso 1 1 calc R . .
C7 C 0.8145(6) 0.361(2) 0.97548(19) 0.039(2) Uani 1 1 d . . .
H7 H 0.8292 0.4826 0.9652 0.047 Uiso 1 1 calc R . .
C8 C 0.8183(7) 0.369(2) 1.0004(2) 0.043(3) Uani 1 1 d . . .
H8 H 0.8358 0.4937 1.0098 0.052 Uiso 1 1 calc R . .
C9 C 0.7893(6) 0.1413(18) 1.00865(18) 0.035(2) Uani 1 1 d . . .
H9 H 0.7854 0.0931 1.0245 0.042 Uiso 1 1 calc R . .
C10 C 0.7691(6) 0.0130(18) 0.98896(19) 0.038(2) Uani 1 1 d . . .
H10 H 0.7478 -0.1389 0.9892 0.045 Uiso 1 1 calc R . .
C11 C 0.3940(6) 0.2918(15) 0.86034(17) 0.028(2) Uani 1 1 d . . .
C12 C 0.3938(6) 0.5056(16) 0.84975(16) 0.0286(19) Uani 1 1 d . . .
H12 H 0.4278 0.6346 0.8554 0.034 Uiso 1 1 calc R . .
C13 C 0.3333(6) 0.4951(15) 0.82891(18) 0.030(2) Uani 1 1 d . . .
H13 H 0.3195 0.6148 0.8184 0.036 Uiso 1 1 calc R . .
C14 C 0.2985(6) 0.2720(14) 0.82719(18) 0.0282(19) Uani 1 1 d . . .
H14 H 0.2573 0.2141 0.8151 0.034 Uiso 1 1 calc R . .
C15 C 0.3349(6) 0.1515(16) 0.84632(16) 0.0274(19) Uani 1 1 d . . .
H15 H 0.3218 -0.0023 0.8494 0.033 Uiso 1 1 calc R . .
C16 C 0.5903(7) 0.1423(17) 0.82788(19) 0.035(2) Uani 1 1 d . . .
H16 H 0.6272 0.0994 0.8413 0.042 Uiso 1 1 calc R . .
C17 C 0.5907(7) 0.356(2) 0.8174(2) 0.050(3) Uani 1 1 d . . .
H17 H 0.6275 0.4831 0.8226 0.06 Uiso 1 1 calc R . .
C18 C 0.5258(7) 0.3474(19) 0.79778(17) 0.040(2) Uani 1 1 d . . .
H18 H 0.5109 0.469 0.7876 0.048 Uiso 1 1 calc R . .
C19 C 0.4875(8) 0.128(2) 0.79591(18) 0.045(3) Uani 1 1 d . . .
H19 H 0.4441 0.0744 0.784 0.054 Uiso 1 1 calc R . .
C20 C 0.5259(7) 0.0022(18) 0.8150(2) 0.040(2) Uani 1 1 d . . .
H20 H 0.5108 -0.1498 0.8186 0.048 Uiso 1 1 calc R . .
C21 C 0.6724(7) 0.2216(18) 0.89682(18) 0.036(2) Uani 1 1 d . . .
C22 C 0.6716(8) 0.5876(18) 0.92284(17) 0.037(2) Uani 1 1 d . . .
C23 C 0.4699(7) 0.6148(16) 0.91588(16) 0.030(2) Uani 1 1 d . . .
C24 C 0.6026(6) 0.5961(16) 0.88083(18) 0.032(2) Uani 1 1 d . . .
Cr2 Cr 0.79564(10) 0.5788(2) 0.65686(3) 0.0239(3) Uani 1 1 d . . .
Fe3 Fe 0.67685(9) 0.7301(2) 0.73649(2) 0.0254(3) Uani 1 1 d . . .
Fe4 Fe 0.89718(9) 0.7189(2) 0.57472(2) 0.0253(3) Uani 1 1 d . . .
P3 P 0.67548(16) 0.7923(4) 0.67666(4) 0.0269(5) Uani 1 1 d . . .
H1P3 H 0.7196 1.0047 0.681 0.032 Uiso 1 1 calc R . .
H2P3 H 0.5976 0.8301 0.6603 0.032 Uiso 1 1 calc R . .
P4 P 0.75535(17) 0.7970(4) 0.62402(4) 0.0268(5) Uani 1 1 d . . .
H1P4 H 0.6539 0.8573 0.6266 0.032 Uiso 1 1 calc R . .
H2P4 H 0.8108 0.9987 0.6261 0.032 Uiso 1 1 calc R . .
O5 O 0.9538(5) 0.9061(13) 0.67335(14) 0.0466(19) Uani 1 1 d . . .
O6 O 0.8461(5) 0.2937(11) 0.69867(13) 0.0362(16) Uani 1 1 d . . .
O7 O 0.6267(5) 0.2730(11) 0.64299(13) 0.0372(16) Uani 1 1 d . . .
O8 O 0.9531(5) 0.3036(12) 0.63242(13) 0.0397(17) Uani 1 1 d . . .
C25 C 0.6161(6) 0.7089(17) 0.70385(16) 0.030(2) Uani 1 1 d . . .
C26 C 0.5583(6) 0.8565(19) 0.71844(16) 0.033(2) Uani 1 1 d . . .
H26 H 0.5447 1.0111 0.7159 0.039 Uiso 1 1 calc R . .
C27 C 0.5255(7) 0.718(2) 0.73774(18) 0.044(3) Uani 1 1 d . . .
H27 H 0.4848 0.7669 0.7503 0.052 Uiso 1 1 calc R . .
C28 C 0.5627(6) 0.5006(18) 0.73505(18) 0.035(2) Uani 1 1 d . . .
H28 H 0.552 0.3786 0.7455 0.042 Uiso 1 1 calc R . .
C29 C 0.6184(6) 0.4940(18) 0.71443(16) 0.032(2) Uani 1 1 d . . .
H29 H 0.6523 0.3663 0.7085 0.039 Uiso 1 1 calc R . .
C30 C 0.8190(7) 0.8450(19) 0.73431(19) 0.040(2) Uani 1 1 d . . .
H30 H 0.8543 0.8785 0.7203 0.048 Uiso 1 1 calc R . .
C31 C 0.7599(7) 0.9965(19) 0.74726(18) 0.038(2) Uani 1 1 d . . .
H31 H 0.748 1.1494 0.7435 0.046 Uiso 1 1 calc R . .
C32 C 0.7217(7) 0.8819(17) 0.76666(17) 0.034(2) Uani 1 1 d . . .
H32 H 0.6799 0.9437 0.7784 0.041 Uiso 1 1 calc R . .
C33 C 0.7563(7) 0.6584(18) 0.76576(17) 0.035(2) Uani 1 1 d . . .
H33 H 0.7412 0.5434 0.7767 0.042 Uiso 1 1 calc R . .
C34 C 0.8167(7) 0.6352(15) 0.74581(18) 0.032(2) Uani 1 1 d . . .
H34 H 0.85 0.5025 0.741 0.038 Uiso 1 1 calc R . .
C35 C 0.7700(7) 0.7047(16) 0.59401(17) 0.030(2) Uani 1 1 d . . .
C36 C 0.7537(6) 0.8370(15) 0.57377(17) 0.0292(18) Uani 1 1 d . . .
H36 H 0.7334 0.9896 0.5735 0.035 Uiso 1 1 calc R . .
C37 C 0.7733(7) 0.6986(16) 0.55388(17) 0.031(2) Uani 1 1 d . . .
H37 H 0.7687 0.7442 0.538 0.037 Uiso 1 1 calc R . .
C38 C 0.8005(6) 0.4834(18) 0.56175(18) 0.032(2) Uani 1 1 d . . .
H38 H 0.8169 0.3591 0.5521 0.038 Uiso 1 1 calc R . .
C39 C 0.7993(6) 0.4837(19) 0.58666(17) 0.034(2) Uani 1 1 d . . .
H39 H 0.8149 0.3608 0.5966 0.041 Uiso 1 1 calc R . .
C40 C 1.0049(6) 0.8562(17) 0.59542(18) 0.034(2) Uani 1 1 d . . .
H40 H 0.997 0.9034 0.6112 0.041 Uiso 1 1 calc R . .
C41 C 0.9895(6) 0.9931(15) 0.5751(2) 0.037(2) Uani 1 1 d . . .
H41 H 0.9693 1.1458 0.575 0.044 Uiso 1 1 calc R . .
C42 C 1.0101(7) 0.8588(18) 0.55544(18) 0.036(2) Uani 1 1 d . . .
H42 H 1.0072 0.9061 0.5396 0.043 Uiso 1 1 calc R . .
C43 C 1.0363(6) 0.6370(16) 0.56349(18) 0.031(2) Uani 1 1 d . . .
H43 H 1.0525 0.5115 0.554 0.037 Uiso 1 1 calc R . .
C44 C 1.0333(6) 0.6423(17) 0.58819(19) 0.034(2) Uani 1 1 d . . .
H44 H 1.0482 0.5199 0.5983 0.041 Uiso 1 1 calc R . .
C45 C 0.8928(7) 0.7880(16) 0.66647(18) 0.031(2) Uani 1 1 d . . .
C46 C 0.8243(7) 0.4098(18) 0.68313(17) 0.033(2) Uani 1 1 d . . .
C47 C 0.6921(6) 0.3859(15) 0.64801(16) 0.0278(19) Uani 1 1 d . . .
C48 C 0.8914(6) 0.4185(13) 0.64156(16) 0.0249(19) 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
Cr1 C24 1.852(11) . ?
Cr1 C22 1.866(12) . ?
Cr1 C21 1.873(11) . ?
Cr1 C23 1.886(10) . ?
Cr1 P1 2.344(3) . ?
Cr1 P2 2.350(3) . ?
Fe1 C5 2.030(8) . ?
Fe1 C10 2.039(10) . ?
Fe1 C1 2.043(9) . ?
Fe1 C4 2.049(10) . ?
Fe1 C6 2.059(9) . ?
Fe1 C2 2.061(8) . ?
Fe1 C9 2.065(9) . ?
Fe1 C3 2.066(8) . ?
Fe1 C7 2.068(10) . ?
Fe1 C8 2.076(10) . ?
Fe2 C15 2.013(9) . ?
Fe2 C18 2.021(10) . ?
Fe2 C20 2.023(11) . ?
Fe2 C14 2.025(9) . ?
Fe2 C19 2.037(10) . ?
Fe2 C11 2.039(9) . ?
Fe2 C12 2.048(9) . ?
Fe2 C16 2.051(9) . ?
Fe2 C17 2.053(10) . ?
Fe2 C13 2.058(8) . ?
P1 C1 1.803(10) . ?
P2 C11 1.803(10) . ?
O1 C21 1.156(13) . ?
O2 C22 1.149(13) . ?
O3 C23 1.154(11) . ?
O4 C24 1.162(12) . ?
C1 C2 1.410(13) . ?
C1 C5 1.440(13) . ?
C2 C3 1.420(13) . ?
C3 C4 1.394(15) . ?
C4 C5 1.436(13) . ?
C6 C10 1.413(15) . ?
C6 C7 1.429(16) . ?
C7 C8 1.421(15) . ?
C8 C9 1.487(16) . ?
C9 C10 1.386(15) . ?
C11 C15 1.404(13) . ?
C11 C12 1.411(13) . ?
C12 C13 1.442(13) . ?
C13 C14 1.413(12) . ?
C14 C15 1.396(13) . ?
C16 C17 1.408(17) . ?
C16 C20 1.408(15) . ?
C17 C18 1.423(15) . ?
C18 C19 1.409(16) . ?
C19 C20 1.423(15) . ?
Cr2 C48 1.827(9) . ?
Cr2 C46 1.847(10) . ?
Cr2 C47 1.876(10) . ?
Cr2 C45 1.889(9) . ?
Cr2 P4 2.344(3) . ?
Cr2 P3 2.348(3) . ?
Fe3 C33 2.029(9) . ?
Fe3 C32 2.037(9) . ?
Fe3 C31 2.037(10) . ?
Fe3 C30 2.037(9) . ?
Fe3 C34 2.037(9) . ?
Fe3 C25 2.038(9) . ?
Fe3 C27 2.041(10) . ?
Fe3 C26 2.043(9) . ?
Fe3 C29 2.045(10) . ?
Fe3 C28 2.059(10) . ?
Fe4 C35 2.037(9) . ?
Fe4 C44 2.039(9) . ?
Fe4 C43 2.039(9) . ?
Fe4 C39 2.041(10) . ?
Fe4 C40 2.041(10) . ?
Fe4 C37 2.052(9) . ?
Fe4 C38 2.053(10) . ?
Fe4 C42 2.053(10) . ?
Fe4 C41 2.054(9) . ?
Fe4 C36 2.057(9) . ?
P3 C25 1.814(10) . ?
P4 C35 1.810(10) . ?
O5 C45 1.151(12) . ?
O6 C46 1.162(12) . ?
O7 C47 1.145(11) . ?
O8 C48 1.197(11) . ?
C25 C29 1.417(14) . ?
C25 C26 1.440(13) . ?
C26 C27 1.446(15) . ?
C27 C28 1.397(15) . ?
C28 C29 1.395(13) . ?
C30 C31 1.413(15) . ?
C30 C34 1.413(15) . ?
C31 C32 1.398(15) . ?
C32 C33 1.412(15) . ?
C33 C34 1.406(14) . ?
C35 C36 1.415(14) . ?
C35 C39 1.437(14) . ?
C36 C37 1.428(13) . ?
C37 C38 1.408(14) . ?
C38 C39 1.421(13) . ?
C40 C44 1.394(14) . ?
C40 C41 1.431(15) . ?
C41 C42 1.407(14) . ?
C42 C43 1.443(14) . ?
C43 C44 1.410(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
C24 Cr1 C22 87.5(4) . . ?
C24 Cr1 C21 88.0(4) . . ?
C22 Cr1 C21 89.7(4) . . ?
C24 Cr1 C23 91.8(4) . . ?
C22 Cr1 C23 94.3(4) . . ?
C21 Cr1 C23 176.0(4) . . ?
C24 Cr1 P1 178.4(3) . . ?
C22 Cr1 P1 93.7(3) . . ?
C21 Cr1 P1 93.1(3) . . ?
C23 Cr1 P1 87.0(3) . . ?
C24 Cr1 P2 93.1(3) . . ?
C22 Cr1 P2 178.8(3) . . ?
C21 Cr1 P2 89.3(3) . . ?
C23 Cr1 P2 86.7(3) . . ?
P1 Cr1 P2 85.72(10) . . ?
C5 Fe1 C10 108.2(4) . . ?
C5 Fe1 C1 41.4(4) . . ?
C10 Fe1 C1 123.8(4) . . ?
C5 Fe1 C4 41.2(4) . . ?
C10 Fe1 C4 123.9(4) . . ?
C1 Fe1 C4 69.0(4) . . ?
C5 Fe1 C6 123.0(4) . . ?
C10 Fe1 C6 40.3(4) . . ?
C1 Fe1 C6 107.6(4) . . ?
C4 Fe1 C6 159.8(4) . . ?
C5 Fe1 C2 68.3(3) . . ?
C10 Fe1 C2 159.4(4) . . ?
C1 Fe1 C2 40.2(4) . . ?
C4 Fe1 C2 67.8(4) . . ?
C6 Fe1 C2 123.2(4) . . ?
C5 Fe1 C9 122.8(4) . . ?
C10 Fe1 C9 39.5(4) . . ?
C1 Fe1 C9 159.2(4) . . ?
C4 Fe1 C9 108.2(4) . . ?
C6 Fe1 C9 67.5(4) . . ?
C2 Fe1 C9 159.5(4) . . ?
C5 Fe1 C3 67.9(4) . . ?
C10 Fe1 C3 159.1(4) . . ?
C1 Fe1 C3 67.8(4) . . ?
C4 Fe1 C3 39.6(4) . . ?
C6 Fe1 C3 159.2(4) . . ?
C2 Fe1 C3 40.2(4) . . ?
C9 Fe1 C3 124.0(4) . . ?
C5 Fe1 C7 158.6(4) . . ?
C10 Fe1 C7 68.0(4) . . ?
C1 Fe1 C7 121.8(4) . . ?
C4 Fe1 C7 158.4(4) . . ?
C6 Fe1 C7 40.5(4) . . ?
C2 Fe1 C7 107.3(4) . . ?
C9 Fe1 C7 68.6(4) . . ?
C3 Fe1 C7 123.2(5) . . ?
C5 Fe1 C8 160.1(4) . . ?
C10 Fe1 C8 68.4(4) . . ?
C1 Fe1 C8 156.9(4) . . ?
C4 Fe1 C8 123.1(4) . . ?
C6 Fe1 C8 68.0(4) . . ?
C2 Fe1 C8 121.9(4) . . ?
C9 Fe1 C8 42.1(4) . . ?
C3 Fe1 C8 107.8(4) . . ?
C7 Fe1 C8 40.1(4) . . ?
C15 Fe2 C18 157.2(4) . . ?
C15 Fe2 C20 107.4(4) . . ?
C18 Fe2 C20 68.7(4) . . ?
C15 Fe2 C14 40.4(4) . . ?
C18 Fe2 C14 120.9(4) . . ?
C20 Fe2 C14 121.3(4) . . ?
C15 Fe2 C19 121.7(4) . . ?
C18 Fe2 C19 40.6(5) . . ?
C20 Fe2 C19 41.0(4) . . ?
C14 Fe2 C19 105.1(4) . . ?
C15 Fe2 C11 40.5(4) . . ?
C18 Fe2 C11 160.1(4) . . ?
C20 Fe2 C11 123.5(4) . . ?
C14 Fe2 C11 68.6(4) . . ?
C19 Fe2 C11 158.7(5) . . ?
C15 Fe2 C12 67.7(4) . . ?
C18 Fe2 C12 123.4(4) . . ?
C20 Fe2 C12 160.2(4) . . ?
C14 Fe2 C12 68.4(4) . . ?
C19 Fe2 C12 158.1(4) . . ?
C11 Fe2 C12 40.4(4) . . ?
C15 Fe2 C16 124.4(4) . . ?
C18 Fe2 C16 68.1(4) . . ?
C20 Fe2 C16 40.4(4) . . ?
C14 Fe2 C16 158.6(4) . . ?
C19 Fe2 C16 68.2(4) . . ?
C11 Fe2 C16 109.9(4) . . ?
C12 Fe2 C16 125.2(4) . . ?
C15 Fe2 C17 160.5(5) . . ?
C18 Fe2 C17 40.9(4) . . ?
C20 Fe2 C17 68.3(5) . . ?
C14 Fe2 C17 158.3(5) . . ?
C19 Fe2 C17 68.4(5) . . ?
C11 Fe2 C17 124.7(4) . . ?
C12 Fe2 C17 109.5(5) . . ?
C16 Fe2 C17 40.1(5) . . ?
C15 Fe2 C13 68.0(4) . . ?
C18 Fe2 C13 106.3(4) . . ?
C20 Fe2 C13 156.8(4) . . ?
C14 Fe2 C13 40.5(3) . . ?
C19 Fe2 C13 120.5(4) . . ?
C11 Fe2 C13 68.7(4) . . ?
C12 Fe2 C13 41.1(4) . . ?
C16 Fe2 C13 160.5(4) . . ?
C17 Fe2 C13 123.6(5) . . ?
C1 P1 Cr1 122.8(3) . . ?
C11 P2 Cr1 124.8(3) . . ?
C2 C1 C5 107.5(8) . . ?
C2 C1 P1 128.2(7) . . ?
C5 C1 P1 124.3(7) . . ?
C2 C1 Fe1 70.6(5) . . ?
C5 C1 Fe1 68.8(5) . . ?
P1 C1 Fe1 126.2(5) . . ?
C1 C2 C3 108.3(8) . . ?
C1 C2 Fe1 69.2(5) . . ?
C3 C2 Fe1 70.1(5) . . ?
C4 C3 C2 109.1(9) . . ?
C4 C3 Fe1 69.5(5) . . ?
C2 C3 Fe1 69.7(5) . . ?
C3 C4 C5 107.8(9) . . ?
C3 C4 Fe1 70.9(5) . . ?
C5 C4 Fe1 68.7(5) . . ?
C4 C5 C1 107.4(8) . . ?
C4 C5 Fe1 70.1(5) . . ?
C1 C5 Fe1 69.8(5) . . ?
C10 C6 C7 108.0(9) . . ?
C10 C6 Fe1 69.0(5) . . ?
C7 C6 Fe1 70.1(5) . . ?
C8 C7 C6 108.5(11) . . ?
C8 C7 Fe1 70.3(6) . . ?
C6 C7 Fe1 69.4(5) . . ?
C7 C8 C9 106.3(10) . . ?
C7 C8 Fe1 69.7(6) . . ?
C9 C8 Fe1 68.5(6) . . ?
C10 C9 C8 107.2(9) . . ?
C10 C9 Fe1 69.2(5) . . ?
C8 C9 Fe1 69.4(5) . . ?
C9 C10 C6 110.0(10) . . ?
C9 C10 Fe1 71.3(6) . . ?
C6 C10 Fe1 70.6(6) . . ?
C15 C11 C12 107.0(8) . . ?
C15 C11 P2 125.2(7) . . ?
C12 C11 P2 127.7(7) . . ?
C15 C11 Fe2 68.7(5) . . ?
C12 C11 Fe2 70.1(5) . . ?
P2 C11 Fe2 127.6(4) . . ?
C11 C12 C13 108.4(8) . . ?
C11 C12 Fe2 69.5(5) . . ?
C13 C12 Fe2 69.8(5) . . ?
C14 C13 C12 106.6(8) . . ?
C14 C13 Fe2 68.5(5) . . ?
C12 C13 Fe2 69.1(5) . . ?
C15 C14 C13 108.3(9) . . ?
C15 C14 Fe2 69.3(5) . . ?
C13 C14 Fe2 71.0(5) . . ?
C14 C15 C11 109.8(9) . . ?
C14 C15 Fe2 70.2(5) . . ?
C11 C15 Fe2 70.7(5) . . ?
C17 C16 C20 108.7(10) . . ?
C17 C16 Fe2 70.0(5) . . ?
C20 C16 Fe2 68.7(5) . . ?
C16 C17 C18 107.3(10) . . ?
C16 C17 Fe2 69.8(6) . . ?
C18 C17 Fe2 68.4(5) . . ?
C19 C18 C17 108.6(10) . . ?
C19 C18 Fe2 70.3(6) . . ?
C17 C18 Fe2 70.8(6) . . ?
C18 C19 C20 107.3(9) . . ?
C18 C19 Fe2 69.1(6) . . ?
C20 C19 Fe2 69.0(6) . . ?
C16 C20 C19 108.0(10) . . ?
C16 C20 Fe2 70.8(6) . . ?
C19 C20 Fe2 70.0(6) . . ?
O1 C21 Cr1 178.4(9) . . ?
O2 C22 Cr1 175.9(9) . . ?
O3 C23 Cr1 178.2(9) . . ?
O4 C24 Cr1 179.3(9) . . ?
C48 Cr2 C46 87.4(4) . . ?
C48 Cr2 C47 94.3(4) . . ?
C46 Cr2 C47 92.2(4) . . ?
C48 Cr2 C45 89.7(4) . . ?
C46 Cr2 C45 88.9(4) . . ?
C47 Cr2 C45 175.8(4) . . ?
C48 Cr2 P4 94.1(3) . . ?
C46 Cr2 P4 178.4(3) . . ?
C47 Cr2 P4 87.3(3) . . ?
C45 Cr2 P4 91.5(3) . . ?
C48 Cr2 P3 178.5(3) . . ?
C46 Cr2 P3 92.8(3) . . ?
C47 Cr2 P3 87.1(3) . . ?
C45 Cr2 P3 88.8(3) . . ?
P4 Cr2 P3 85.65(9) . . ?
C33 Fe3 C32 40.7(4) . . ?
C33 Fe3 C31 68.1(4) . . ?
C32 Fe3 C31 40.2(4) . . ?
C33 Fe3 C30 68.0(4) . . ?
C32 Fe3 C30 67.9(4) . . ?
C31 Fe3 C30 40.6(4) . . ?
C33 Fe3 C34 40.5(4) . . ?
C32 Fe3 C34 68.2(4) . . ?
C31 Fe3 C34 68.3(4) . . ?
C30 Fe3 C34 40.6(4) . . ?
C33 Fe3 C25 162.0(4) . . ?
C32 Fe3 C25 156.8(4) . . ?
C31 Fe3 C25 123.0(4) . . ?
C30 Fe3 C25 110.0(4) . . ?
C34 Fe3 C25 126.3(4) . . ?
C33 Fe3 C27 119.3(4) . . ?
C32 Fe3 C27 106.4(4) . . ?
C31 Fe3 C27 124.4(5) . . ?
C30 Fe3 C27 162.3(5) . . ?
C34 Fe3 C27 154.7(4) . . ?
C25 Fe3 C27 68.2(4) . . ?
C33 Fe3 C26 154.7(4) . . ?
C32 Fe3 C26 119.6(4) . . ?
C31 Fe3 C26 107.0(4) . . ?
C30 Fe3 C26 125.4(5) . . ?
C34 Fe3 C26 163.0(4) . . ?
C25 Fe3 C26 41.3(4) . . ?
C27 Fe3 C26 41.5(4) . . ?
C33 Fe3 C29 124.3(4) . . ?
C32 Fe3 C29 160.0(4) . . ?
C31 Fe3 C29 159.0(4) . . ?
C30 Fe3 C29 123.7(4) . . ?
C34 Fe3 C29 109.0(4) . . ?
C25 Fe3 C29 40.6(4) . . ?
C27 Fe3 C29 67.2(4) . . ?
C26 Fe3 C29 69.1(4) . . ?
C33 Fe3 C28 106.6(4) . . ?
C32 Fe3 C28 123.4(4) . . ?
C31 Fe3 C28 160.0(4) . . ?
C30 Fe3 C28 157.3(4) . . ?
C34 Fe3 C28 121.0(4) . . ?
C25 Fe3 C28 67.9(4) . . ?
C27 Fe3 C28 39.8(4) . . ?
C26 Fe3 C28 69.0(4) . . ?
C29 Fe3 C28 39.7(4) . . ?
C35 Fe4 C44 122.8(4) . . ?
C35 Fe4 C43 158.7(4) . . ?
C44 Fe4 C43 40.5(4) . . ?
C35 Fe4 C39 41.3(4) . . ?
C44 Fe4 C39 107.5(4) . . ?
C43 Fe4 C39 122.2(4) . . ?
C35 Fe4 C40 107.5(4) . . ?
C44 Fe4 C40 40.0(4) . . ?
C43 Fe4 C40 68.0(4) . . ?
C39 Fe4 C40 122.7(4) . . ?
C35 Fe4 C37 68.1(4) . . ?
C44 Fe4 C37 159.3(4) . . ?
C43 Fe4 C37 123.4(4) . . ?
C39 Fe4 C37 68.2(4) . . ?
C40 Fe4 C37 159.4(4) . . ?
C35 Fe4 C38 68.5(4) . . ?
C44 Fe4 C38 123.5(4) . . ?
C43 Fe4 C38 107.8(4) . . ?
C39 Fe4 C38 40.6(4) . . ?
C40 Fe4 C38 158.9(4) . . ?
C37 Fe4 C38 40.1(4) . . ?
C35 Fe4 C42 158.2(4) . . ?
C44 Fe4 C42 68.1(4) . . ?
C43 Fe4 C42 41.3(4) . . ?
C39 Fe4 C42 159.3(4) . . ?
C40 Fe4 C42 67.8(4) . . ?
C37 Fe4 C42 108.4(4) . . ?
C38 Fe4 C42 123.6(4) . . ?
C35 Fe4 C41 122.4(4) . . ?
C44 Fe4 C41 68.3(4) . . ?
C43 Fe4 C41 68.8(4) . . ?
C39 Fe4 C41 159.0(4) . . ?
C40 Fe4 C41 40.9(4) . . ?
C37 Fe4 C41 123.1(4) . . ?
C38 Fe4 C41 158.8(4) . . ?
C42 Fe4 C41 40.1(4) . . ?
C35 Fe4 C36 40.5(4) . . ?
C44 Fe4 C36 158.6(4) . . ?
C43 Fe4 C36 159.5(4) . . ?
C39 Fe4 C36 68.7(4) . . ?
C40 Fe4 C36 123.0(4) . . ?
C37 Fe4 C36 40.7(4) . . ?
C38 Fe4 C36 68.2(4) . . ?
C42 Fe4 C36 122.8(4) . . ?
C41 Fe4 C36 107.3(4) . . ?
C25 P3 Cr2 124.5(3) . . ?
C35 P4 Cr2 124.2(3) . . ?
C29 C25 C26 108.5(8) . . ?
C29 C25 P3 127.1(7) . . ?
C26 C25 P3 124.4(8) . . ?
C29 C25 Fe3 70.0(5) . . ?
C26 C25 Fe3 69.5(5) . . ?
P3 C25 Fe3 126.0(4) . . ?
C25 C26 C27 104.8(10) . . ?
C25 C26 Fe3 69.1(5) . . ?
C27 C26 Fe3 69.2(6) . . ?
C28 C27 C26 109.7(9) . . ?
C28 C27 Fe3 70.8(6) . . ?
C26 C27 Fe3 69.4(5) . . ?
C29 C28 C27 108.2(9) . . ?
C29 C28 Fe3 69.6(6) . . ?
C27 C28 Fe3 69.4(6) . . ?
C28 C29 C25 108.8(9) . . ?
C28 C29 Fe3 70.6(6) . . ?
C25 C29 Fe3 69.4(5) . . ?
C31 C30 C34 108.1(10) . . ?
C31 C30 Fe3 69.7(6) . . ?
C34 C30 Fe3 69.7(6) . . ?
C32 C31 C30 108.0(10) . . ?
C32 C31 Fe3 69.9(6) . . ?
C30 C31 Fe3 69.7(6) . . ?
C31 C32 C33 108.1(9) . . ?
C31 C32 Fe3 69.9(6) . . ?
C33 C32 Fe3 69.4(5) . . ?
C34 C33 C32 108.2(9) . . ?
C34 C33 Fe3 70.1(6) . . ?
C32 C33 Fe3 70.0(5) . . ?
C33 C34 C30 107.5(9) . . ?
C33 C34 Fe3 69.4(5) . . ?
C30 C34 Fe3 69.7(5) . . ?
C36 C35 C39 108.4(8) . . ?
C36 C35 P4 125.8(7) . . ?
C39 C35 P4 125.8(8) . . ?
C36 C35 Fe4 70.5(5) . . ?
C39 C35 Fe4 69.5(5) . . ?
P4 C35 Fe4 126.2(5) . . ?
C35 C36 C37 107.3(8) . . ?
C35 C36 Fe4 69.0(5) . . ?
C37 C36 Fe4 69.5(5) . . ?
C38 C37 C36 108.7(9) . . ?
C38 C37 Fe4 70.0(5) . . ?
C36 C37 Fe4 69.9(5) . . ?
C37 C38 C39 108.3(10) . . ?
C37 C38 Fe4 69.9(6) . . ?
C39 C38 Fe4 69.3(6) . . ?
C38 C39 C35 107.2(10) . . ?
C38 C39 Fe4 70.1(6) . . ?
C35 C39 Fe4 69.2(6) . . ?
C44 C40 C41 108.8(9) . . ?
C44 C40 Fe4 69.9(6) . . ?
C41 C40 Fe4 70.0(5) . . ?
C42 C41 C40 107.0(8) . . ?
C42 C41 Fe4 69.9(6) . . ?
C40 C41 Fe4 69.1(5) . . ?
C41 C42 C43 108.4(9) . . ?
C41 C42 Fe4 70.0(6) . . ?
C43 C42 Fe4 68.8(5) . . ?
C44 C43 C42 106.9(9) . . ?
C44 C43 Fe4 69.7(5) . . ?
C42 C43 Fe4 69.9(5) . . ?
C40 C44 C43 108.9(9) . . ?
C40 C44 Fe4 70.1(5) . . ?
C43 C44 Fe4 69.8(5) . . ?
O5 C45 Cr2 175.8(10) . . ?
O6 C46 Cr2 175.3(9) . . ?
O7 C47 Cr2 177.6(9) . . ?
O8 C48 Cr2 176.2(8) . . ?
####################################################################### 
# 
# 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_x1571fin_compound_2b
_database_code_depnum_ccdc_archive 'CCDC 1420130'
_audit_update_record             
;
2015-08-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_date             2012-06-13T14:51:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C24 H22 Fe2 Mo O4 P2'
_chemical_formula_weight         644
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.5345(2)
_cell_length_b                   6.02920(10)
_cell_length_c                   57.7249(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4710.48(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13625
_cell_measurement_theta_min      2.8172
_cell_measurement_theta_max      26.5031

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

_exptl_crystal_description       'thin needles'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.91045
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0407059
_diffrn_orient_matrix_ub_12      -0.0704629
_diffrn_orient_matrix_ub_13      -0.0023869
_diffrn_orient_matrix_ub_21      -0.006184
_diffrn_orient_matrix_ub_22      -0.0194853
_diffrn_orient_matrix_ub_23      0.0120319
_diffrn_orient_matrix_ub_31      -0.0323861
_diffrn_orient_matrix_ub_32      0.0922491
_diffrn_orient_matrix_ub_33      0.0007105
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_number            27588
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             8177
_reflns_number_gt                7877
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   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.
 Flack parameter refined as racemic twin.
;
_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)+(0.0372P)²+4.2398P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8177
_refine_ls_number_parameters     628
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.425(15)
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   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
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 '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'
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'

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
Mo1 Mo 0.58197(3) 0.44060(7) 0.906716(7) 0.01611(9) Uani 1 1 d . . .
Fe1 Fe 0.67927(5) 0.28424(11) 0.989854(11) 0.01782(16) Uani 1 1 d . . .
Fe2 Fe 0.45282(5) 0.27950(11) 0.826542(11) 0.01764(15) Uani 1 1 d . . .
P1 P 0.53995(10) 0.2036(2) 0.94094(2) 0.0193(3) Uani 1 1 d D . .
P2 P 0.45483(9) 0.2142(2) 0.88596(2) 0.0179(3) Uani 1 1 d D . .
O1 O 0.7458(3) 0.1117(8) 0.88769(7) 0.0463(11) Uani 1 1 d . . .
O2 O 0.7458(3) 0.7148(6) 0.93265(6) 0.0313(9) Uani 1 1 d . . .
O3 O 0.4022(3) 0.7461(6) 0.92209(7) 0.0331(9) Uani 1 1 d . . .
O4 O 0.6243(3) 0.7377(6) 0.86310(6) 0.0294(8) Uani 1 1 d . . .
C1 C 0.5541(3) 0.2984(8) 0.97037(8) 0.0176(10) Uani 1 1 d . . .
C2 C 0.5816(4) 0.5151(9) 0.97793(10) 0.0229(12) Uani 1 1 d . . .
H2 H 0.597 0.6368 0.9681 0.028 Uiso 1 1 calc R . .
C3 C 0.5822(4) 0.5189(10) 1.00253(9) 0.0229(12) Uani 1 1 d . . .
H3 H 0.5979 0.6424 1.0121 0.027 Uiso 1 1 calc R . .
C4 C 0.5552(4) 0.3060(9) 1.01016(9) 0.0256(12) Uani 1 1 d . . .
H4 H 0.5499 0.2621 1.0259 0.031 Uiso 1 1 calc R . .
C5 C 0.5372(4) 0.1674(8) 0.99101(8) 0.0223(11) Uani 1 1 d . . .
H5 H 0.5175 0.0162 0.9915 0.027 Uiso 1 1 calc R . .
C6 C 0.7871(4) 0.1461(9) 0.96946(9) 0.0253(11) Uani 1 1 d . . .
H6 H 0.7794 0.0975 0.9539 0.03 Uiso 1 1 calc R . .
C7 C 0.8164(4) 0.3594(10) 0.97668(10) 0.0298(13) Uani 1 1 d . . .
H7 H 0.8319 0.4802 0.9668 0.036 Uiso 1 1 calc R . .
C8 C 0.8187(4) 0.3636(10) 1.00141(9) 0.0263(12) Uani 1 1 d . . .
H8 H 0.8357 0.4865 1.0109 0.032 Uiso 1 1 calc R . .
C9 C 0.7908(4) 0.1488(10) 1.00904(9) 0.0293(12) Uani 1 1 d . . .
H9 H 0.7862 0.1029 1.0248 0.035 Uiso 1 1 calc R . .
C10 C 0.7713(4) 0.0159(9) 0.98983(10) 0.0290(12) Uani 1 1 d . . .
H10 H 0.7509 -0.1348 0.9902 0.035 Uiso 1 1 calc R . .
C11 C 0.3964(3) 0.2942(8) 0.85927(8) 0.0176(10) Uani 1 1 d . . .
C12 C 0.3966(4) 0.5090(9) 0.84903(9) 0.0231(11) Uani 1 1 d . . .
H12 H 0.4296 0.6363 0.8549 0.028 Uiso 1 1 calc R . .
C13 C 0.3380(3) 0.4997(9) 0.82821(9) 0.0236(12) Uani 1 1 d . . .
H13 H 0.3256 0.6188 0.8178 0.028 Uiso 1 1 calc R . .
C14 C 0.3023(4) 0.2807(9) 0.82611(9) 0.0248(11) Uani 1 1 d . . .
H14 H 0.2611 0.2274 0.814 0.03 Uiso 1 1 calc R . .
C15 C 0.3381(4) 0.1522(9) 0.84508(8) 0.0221(11) Uani 1 1 d . . .
H15 H 0.3253 -0.0005 0.8478 0.026 Uiso 1 1 calc R . .
C16 C 0.5937(4) 0.1600(10) 0.82757(10) 0.0284(12) Uani 1 1 d . . .
H16 H 0.63 0.1202 0.841 0.034 Uiso 1 1 calc R . .
C17 C 0.5918(4) 0.3715(11) 0.81715(11) 0.0313(13) Uani 1 1 d . . .
H17 H 0.6266 0.4986 0.8224 0.038 Uiso 1 1 calc R . .
C18 C 0.5298(4) 0.3630(10) 0.79774(9) 0.0340(13) Uani 1 1 d . . .
H18 H 0.5152 0.4833 0.7877 0.041 Uiso 1 1 calc R . .
C19 C 0.4926(4) 0.1438(10) 0.79567(9) 0.0336(13) Uani 1 1 d . . .
H19 H 0.4493 0.0911 0.7839 0.04 Uiso 1 1 calc R . .
C20 C 0.5321(4) 0.0170(9) 0.81442(10) 0.0305(12) Uani 1 1 d . . .
H20 H 0.5194 -0.1351 0.8175 0.037 Uiso 1 1 calc R . .
C21 C 0.6880(4) 0.2280(9) 0.89499(10) 0.0261(12) Uani 1 1 d . . .
C22 C 0.6841(4) 0.6136(9) 0.92361(9) 0.0213(11) Uani 1 1 d . . .
C23 C 0.4697(4) 0.6392(9) 0.91672(8) 0.0207(11) Uani 1 1 d . . .
C24 C 0.6076(4) 0.6282(9) 0.87920(9) 0.0238(11) Uani 1 1 d . . .
H1P1 H 0.578(3) 0.008(4) 0.9428(10) 0.026(14) Uiso 1 1 d D . .
H2P1 H 0.4491(16) 0.139(6) 0.9411(8) 0.020(13) Uiso 1 1 d D . .
H1P2 H 0.474(3) 0.007(4) 0.8818(8) 0.015(12) Uiso 1 1 d D . .
H2P2 H 0.373(2) 0.177(6) 0.8971(7) 0.024(14) Uiso 1 1 d D . .
Mo2 Mo 0.79916(3) 0.56233(6) 0.657104(6) 0.01516(9) Uani 1 1 d . . .
Fe3 Fe 0.67687(5) 0.72093(11) 0.737022(11) 0.01641(15) Uani 1 1 d . . .
Fe4 Fe 0.89578(5) 0.71851(11) 0.573985(11) 0.01735(15) Uani 1 1 d . . .
P3 P 0.67166(9) 0.7874(2) 0.67792(2) 0.0173(3) Uani 1 1 d D . .
P4 P 0.75646(9) 0.7987(2) 0.62290(2) 0.0182(3) Uani 1 1 d D . .
O5 O 0.9640(3) 0.8876(8) 0.67651(7) 0.0447(11) Uani 1 1 d . . .
O6 O 0.8450(3) 0.2620(6) 0.70022(6) 0.0307(9) Uani 1 1 d . . .
O7 O 0.6198(3) 0.2571(6) 0.64183(6) 0.0288(9) Uani 1 1 d . . .
O8 O 0.9626(3) 0.2876(6) 0.63115(6) 0.0299(9) Uani 1 1 d . . .
C25 C 0.6151(3) 0.7071(8) 0.70497(9) 0.0190(10) Uani 1 1 d . . .
C26 C 0.5585(3) 0.8465(9) 0.71982(8) 0.0184(10) Uani 1 1 d . . .
H26 H 0.5445 0.999 0.7174 0.022 Uiso 1 1 calc R . .
C27 C 0.5269(4) 0.7172(8) 0.73887(9) 0.0230(11) Uani 1 1 d . . .
H27 H 0.4883 0.768 0.7515 0.028 Uiso 1 1 calc R . .
C28 C 0.5629(4) 0.4988(8) 0.73572(10) 0.0248(12) Uani 1 1 d . . .
H28 H 0.552 0.3773 0.7459 0.03 Uiso 1 1 calc R . .
C29 C 0.6173(3) 0.4922(8) 0.71510(9) 0.0196(10) Uani 1 1 d . . .
H29 H 0.6501 0.3659 0.7089 0.023 Uiso 1 1 calc R . .
C30 C 0.8195(4) 0.8324(9) 0.73463(10) 0.0256(12) Uani 1 1 d . . .
H30 H 0.8551 0.8651 0.7209 0.031 Uiso 1 1 calc R . .
C31 C 0.7614(4) 0.9823(9) 0.74735(9) 0.0253(11) Uani 1 1 d . . .
H31 H 0.7498 1.1333 0.7435 0.03 Uiso 1 1 calc R . .
C32 C 0.7234(4) 0.8691(9) 0.76675(8) 0.0279(12) Uani 1 1 d . . .
H32 H 0.6825 0.932 0.7784 0.034 Uiso 1 1 calc R . .
C33 C 0.7561(4) 0.6469(9) 0.76600(8) 0.0257(12) Uani 1 1 d . . .
H33 H 0.741 0.5338 0.7769 0.031 Uiso 1 1 calc R . .
C34 C 0.8157(4) 0.6241(10) 0.74594(10) 0.0272(12) Uani 1 1 d . . .
H34 H 0.8476 0.4921 0.741 0.033 Uiso 1 1 calc R . .
C35 C 0.7703(3) 0.7047(8) 0.59325(8) 0.0172(10) Uani 1 1 d . . .
C36 C 0.7545(3) 0.8362(8) 0.57323(8) 0.0195(10) Uani 1 1 d . . .
H36 H 0.7358 0.988 0.573 0.023 Uiso 1 1 calc R . .
C37 C 0.7718(4) 0.6989(9) 0.55369(9) 0.0255(12) Uani 1 1 d . . .
H37 H 0.7663 0.7421 0.5379 0.031 Uiso 1 1 calc R . .
C38 C 0.7988(3) 0.4850(10) 0.56192(11) 0.0261(13) Uani 1 1 d . . .
H38 H 0.8145 0.3613 0.5524 0.031 Uiso 1 1 calc R . .
C39 C 0.7988(3) 0.4848(9) 0.58635(9) 0.0176(11) Uani 1 1 d . . .
H39 H 0.8144 0.3639 0.5962 0.021 Uiso 1 1 calc R . .
C40 C 1.0035(4) 0.8566(9) 0.59432(9) 0.0263(11) Uani 1 1 d . . .
H40 H 0.9958 0.9042 0.6099 0.032 Uiso 1 1 calc R . .
C41 C 0.9883(4) 0.9867(9) 0.57446(9) 0.0269(11) Uani 1 1 d . . .
H41 H 0.9686 1.138 0.5743 0.032 Uiso 1 1 calc R . .
C42 C 1.0074(4) 0.8529(9) 0.55452(9) 0.0289(12) Uani 1 1 d . . .
H42 H 1.0022 0.8982 0.5388 0.035 Uiso 1 1 calc R . .
C43 C 1.0355(4) 0.6398(10) 0.56262(9) 0.0300(13) Uani 1 1 d . . .
H43 H 1.0533 0.5172 0.5532 0.036 Uiso 1 1 calc R . .
C44 C 1.0325(4) 0.6400(9) 0.58694(9) 0.0242(11) Uani 1 1 d . . .
H44 H 1.0473 0.5179 0.5967 0.029 Uiso 1 1 calc R . .
C45 C 0.9052(4) 0.7754(9) 0.66879(9) 0.0241(12) Uani 1 1 d . . .
C46 C 0.8272(3) 0.3734(9) 0.68472(9) 0.0202(10) Uani 1 1 d . . .
C47 C 0.6860(4) 0.3619(8) 0.64708(9) 0.0203(11) Uani 1 1 d . . .
C48 C 0.9016(4) 0.3913(9) 0.64035(9) 0.0217(11) Uani 1 1 d . . .
H1P3 H 0.693(3) 0.991(4) 0.6828(8) 0.024(14) Uiso 1 1 d D . .
H2P3 H 0.594(2) 0.832(7) 0.6658(8) 0.032(15) Uiso 1 1 d D . .
H1P4 H 0.792(3) 0.998(4) 0.6221(9) 0.014(12) Uiso 1 1 d D . .
H2P4 H 0.6643(15) 0.857(6) 0.6229(9) 0.022(13) 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
Mo1 C24 1.981(6) . ?
Mo1 C22 1.988(6) . ?
Mo1 C23 2.019(5) . ?
Mo1 C21 2.040(6) . ?
Mo1 P2 2.5021(13) . ?
Mo1 P1 2.5039(13) . ?
Fe1 C1 2.035(5) . ?
Fe1 C2 2.039(5) . ?
Fe1 C10 2.041(5) . ?
Fe1 C9 2.043(5) . ?
Fe1 C5 2.049(5) . ?
Fe1 C4 2.052(5) . ?
Fe1 C6 2.052(5) . ?
Fe1 C7 2.056(5) . ?
Fe1 C8 2.059(5) . ?
Fe1 C3 2.065(5) . ?
Fe2 C18 2.026(5) . ?
Fe2 C19 2.033(5) . ?
Fe2 C17 2.034(5) . ?
Fe2 C15 2.036(5) . ?
Fe2 C20 2.036(5) . ?
Fe2 C14 2.037(5) . ?
Fe2 C16 2.039(5) . ?
Fe2 C11 2.040(5) . ?
Fe2 C12 2.044(5) . ?
Fe2 C13 2.046(5) . ?
P1 C1 1.803(5) . ?
P1 H1P1 1.29(2) . ?
P1 H2P1 1.29(2) . ?
P2 C11 1.797(5) . ?
P2 H1P2 1.30(2) . ?
P2 H2P2 1.30(2) . ?
O1 C21 1.132(6) . ?
O2 C22 1.158(6) . ?
O3 C23 1.160(6) . ?
O4 C24 1.162(6) . ?
C1 C2 1.427(7) . ?
C1 C5 1.448(7) . ?
C2 C3 1.420(8) . ?
C2 H2 0.95 . ?
C3 C4 1.406(8) . ?
C3 H3 0.95 . ?
C4 C5 1.407(7) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C7 1.409(8) . ?
C6 C10 1.430(8) . ?
C6 H6 0.95 . ?
C7 C8 1.428(8) . ?
C7 H7 0.95 . ?
C8 C9 1.420(8) . ?
C8 H8 0.95 . ?
C9 C10 1.393(8) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C12 1.423(7) . ?
C11 C15 1.424(7) . ?
C12 C13 1.441(7) . ?
C12 H12 0.95 . ?
C13 C14 1.411(7) . ?
C13 H13 0.95 . ?
C14 C15 1.426(7) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 C17 1.410(8) . ?
C16 C20 1.420(8) . ?
C16 H16 0.95 . ?
C17 C18 1.400(8) . ?
C17 H17 0.95 . ?
C18 C19 1.419(8) . ?
C18 H18 0.95 . ?
C19 C20 1.429(8) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
Mo2 C48 1.981(6) . ?
Mo2 C46 1.995(5) . ?
Mo2 C47 2.035(5) . ?
Mo2 C45 2.041(6) . ?
Mo2 P3 2.5025(13) . ?
Mo2 P4 2.5030(13) . ?
Fe3 C26 2.031(5) . ?
Fe3 C25 2.032(5) . ?
Fe3 C27 2.033(5) . ?
Fe3 C34 2.034(5) . ?
Fe3 C32 2.034(5) . ?
Fe3 C31 2.036(5) . ?
Fe3 C33 2.036(5) . ?
Fe3 C29 2.038(5) . ?
Fe3 C28 2.044(5) . ?
Fe3 C30 2.049(5) . ?
Fe4 C35 2.032(5) . ?
Fe4 C36 2.040(5) . ?
Fe4 C41 2.045(5) . ?
Fe4 C38 2.047(6) . ?
Fe4 C40 2.049(5) . ?
Fe4 C42 2.049(5) . ?
Fe4 C37 2.050(5) . ?
Fe4 C44 2.052(5) . ?
Fe4 C39 2.054(5) . ?
Fe4 C43 2.057(5) . ?
P3 C25 1.805(5) . ?
P3 H1P3 1.29(2) . ?
P3 H2P3 1.29(2) . ?
P4 C35 1.813(5) . ?
P4 H1P4 1.29(2) . ?
P4 H2P4 1.30(2) . ?
O5 C45 1.136(7) . ?
O6 C46 1.145(6) . ?
O7 C47 1.137(6) . ?
O8 C48 1.163(6) . ?
C25 C29 1.422(7) . ?
C25 C26 1.424(7) . ?
C26 C27 1.414(7) . ?
C26 H26 0.95 . ?
C27 C28 1.416(7) . ?
C27 H27 0.95 . ?
C28 C29 1.400(7) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C31 1.405(8) . ?
C30 C34 1.416(8) . ?
C30 H30 0.95 . ?
C31 C32 1.409(7) . ?
C31 H31 0.95 . ?
C32 C33 1.412(7) . ?
C32 H32 0.95 . ?
C33 C34 1.418(8) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C36 1.417(7) . ?
C35 C39 1.437(7) . ?
C36 C37 1.418(7) . ?
C36 H36 0.95 . ?
C37 C38 1.422(8) . ?
C37 H37 0.95 . ?
C38 C39 1.410(8) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C41 1.404(8) . ?
C40 C44 1.429(7) . ?
C40 H40 0.95 . ?
C41 C42 1.429(7) . ?
C41 H41 0.95 . ?
C42 C43 1.420(8) . ?
C42 H42 0.95 . ?
C43 C44 1.405(7) . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?

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
C24 Mo1 C22 88.4(2) . . ?
C24 Mo1 C23 91.3(2) . . ?
C22 Mo1 C23 94.1(2) . . ?
C24 Mo1 C21 88.2(2) . . ?
C22 Mo1 C21 90.2(2) . . ?
C23 Mo1 C21 175.6(2) . . ?
C24 Mo1 P2 92.76(15) . . ?
C22 Mo1 P2 178.56(16) . . ?
C23 Mo1 P2 86.72(15) . . ?
C21 Mo1 P2 88.98(16) . . ?
C24 Mo1 P1 176.94(15) . . ?
C22 Mo1 P1 94.04(16) . . ?
C23 Mo1 P1 86.66(14) . . ?
C21 Mo1 P1 93.61(16) . . ?
P2 Mo1 P1 84.85(4) . . ?
C1 Fe1 C2 41.0(2) . . ?
C1 Fe1 C10 122.7(2) . . ?
C2 Fe1 C10 159.4(2) . . ?
C1 Fe1 C9 158.7(2) . . ?
C2 Fe1 C9 159.2(2) . . ?
C10 Fe1 C9 39.9(2) . . ?
C1 Fe1 C5 41.52(19) . . ?
C2 Fe1 C5 68.7(2) . . ?
C10 Fe1 C5 107.5(2) . . ?
C9 Fe1 C5 122.6(2) . . ?
C1 Fe1 C4 68.4(2) . . ?
C2 Fe1 C4 67.6(2) . . ?
C10 Fe1 C4 123.4(2) . . ?
C9 Fe1 C4 108.7(2) . . ?
C5 Fe1 C4 40.1(2) . . ?
C1 Fe1 C6 107.0(2) . . ?
C2 Fe1 C6 123.0(2) . . ?
C10 Fe1 C6 40.9(2) . . ?
C9 Fe1 C6 67.9(2) . . ?
C5 Fe1 C6 123.1(2) . . ?
C4 Fe1 C6 159.3(2) . . ?
C1 Fe1 C7 122.5(2) . . ?
C2 Fe1 C7 108.0(2) . . ?
C10 Fe1 C7 67.9(2) . . ?
C9 Fe1 C7 67.8(2) . . ?
C5 Fe1 C7 159.2(2) . . ?
C4 Fe1 C7 159.4(2) . . ?
C6 Fe1 C7 40.1(2) . . ?
C1 Fe1 C8 158.8(2) . . ?
C2 Fe1 C8 123.0(2) . . ?
C10 Fe1 C8 68.0(2) . . ?
C9 Fe1 C8 40.5(2) . . ?
C5 Fe1 C8 158.4(2) . . ?
C4 Fe1 C8 123.4(2) . . ?
C6 Fe1 C8 68.2(2) . . ?
C7 Fe1 C8 40.6(2) . . ?
C1 Fe1 C3 68.7(2) . . ?
C2 Fe1 C3 40.5(2) . . ?
C10 Fe1 C3 158.7(2) . . ?
C9 Fe1 C3 123.5(2) . . ?
C5 Fe1 C3 68.1(2) . . ?
C4 Fe1 C3 39.9(2) . . ?
C6 Fe1 C3 159.1(2) . . ?
C7 Fe1 C3 123.7(2) . . ?
C8 Fe1 C3 108.0(2) . . ?
C18 Fe2 C19 40.9(2) . . ?
C18 Fe2 C17 40.4(2) . . ?
C19 Fe2 C17 68.4(2) . . ?
C18 Fe2 C15 156.6(2) . . ?
C19 Fe2 C15 120.7(2) . . ?
C17 Fe2 C15 161.4(2) . . ?
C18 Fe2 C20 68.9(2) . . ?
C19 Fe2 C20 41.1(2) . . ?
C17 Fe2 C20 68.5(2) . . ?
C15 Fe2 C20 106.8(2) . . ?
C18 Fe2 C14 120.2(2) . . ?
C19 Fe2 C14 104.8(2) . . ?
C17 Fe2 C14 157.0(2) . . ?
C15 Fe2 C14 41.0(2) . . ?
C20 Fe2 C14 121.7(2) . . ?
C18 Fe2 C16 68.3(2) . . ?
C19 Fe2 C16 68.6(2) . . ?
C17 Fe2 C16 40.5(2) . . ?
C15 Fe2 C16 124.4(2) . . ?
C20 Fe2 C16 40.8(2) . . ?
C14 Fe2 C16 159.5(2) . . ?
C18 Fe2 C11 160.4(2) . . ?
C19 Fe2 C11 158.2(2) . . ?
C17 Fe2 C11 125.5(2) . . ?
C15 Fe2 C11 40.90(19) . . ?
C20 Fe2 C11 123.3(2) . . ?
C14 Fe2 C11 68.71(19) . . ?
C16 Fe2 C11 109.8(2) . . ?
C18 Fe2 C12 123.0(2) . . ?
C19 Fe2 C12 158.0(2) . . ?
C17 Fe2 C12 109.2(2) . . ?
C15 Fe2 C12 68.7(2) . . ?
C20 Fe2 C12 160.1(2) . . ?
C14 Fe2 C12 68.5(2) . . ?
C16 Fe2 C12 124.7(2) . . ?
C11 Fe2 C12 40.80(19) . . ?
C18 Fe2 C13 105.6(2) . . ?
C19 Fe2 C13 120.2(2) . . ?
C17 Fe2 C13 122.5(2) . . ?
C15 Fe2 C13 68.9(2) . . ?
C20 Fe2 C13 157.0(2) . . ?
C14 Fe2 C13 40.4(2) . . ?
C16 Fe2 C13 159.7(2) . . ?
C11 Fe2 C13 69.1(2) . . ?
C12 Fe2 C13 41.25(19) . . ?
C1 P1 Mo1 122.56(17) . . ?
C1 P1 H1P1 100(3) . . ?
Mo1 P1 H1P1 120(2) . . ?
C1 P1 H2P1 101(2) . . ?
Mo1 P1 H2P1 113(2) . . ?
H1P1 P1 H2P1 96.1(18) . . ?
C11 P2 Mo1 124.50(16) . . ?
C11 P2 H1P2 101(2) . . ?
Mo1 P2 H1P2 118(2) . . ?
C11 P2 H2P2 96(2) . . ?
Mo1 P2 H2P2 116(2) . . ?
H1P2 P2 H2P2 95.6(17) . . ?
C2 C1 C5 106.8(4) . . ?
C2 C1 P1 127.3(4) . . ?
C5 C1 P1 125.8(4) . . ?
C2 C1 Fe1 69.6(3) . . ?
C5 C1 Fe1 69.8(3) . . ?
P1 C1 Fe1 126.6(3) . . ?
C3 C2 C1 108.8(5) . . ?
C3 C2 Fe1 70.7(3) . . ?
C1 C2 Fe1 69.4(3) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 125.9 . . ?
C4 C3 C2 107.3(5) . . ?
C4 C3 Fe1 69.5(3) . . ?
C2 C3 Fe1 68.8(3) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 C5 110.0(5) . . ?
C3 C4 Fe1 70.5(3) . . ?
C5 C4 Fe1 69.8(3) . . ?
C3 C4 H4 125 . . ?
C5 C4 H4 125 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C5 C1 107.2(4) . . ?
C4 C5 Fe1 70.0(3) . . ?
C1 C5 Fe1 68.7(3) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe1 C5 H5 126.4 . . ?
C7 C6 C10 107.5(5) . . ?
C7 C6 Fe1 70.1(3) . . ?
C10 C6 Fe1 69.2(3) . . ?
C7 C6 H6 126.3 . . ?
C10 C6 H6 126.3 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 108.6(5) . . ?
C6 C7 Fe1 69.8(3) . . ?
C8 C7 Fe1 69.8(3) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Fe1 C7 H7 126.3 . . ?
C9 C8 C7 106.7(5) . . ?
C9 C8 Fe1 69.2(3) . . ?
C7 C8 Fe1 69.6(3) . . ?
C9 C8 H8 126.6 . . ?
C7 C8 H8 126.6 . . ?
Fe1 C8 H8 126.2 . . ?
C10 C9 C8 109.1(5) . . ?
C10 C9 Fe1 70.0(3) . . ?
C8 C9 Fe1 70.3(3) . . ?
C10 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C10 C6 108.1(5) . . ?
C9 C10 Fe1 70.1(3) . . ?
C6 C10 Fe1 70.0(3) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 125.6 . . ?
C12 C11 C15 108.0(4) . . ?
C12 C11 P2 126.8(4) . . ?
C15 C11 P2 125.1(4) . . ?
C12 C11 Fe2 69.8(3) . . ?
C15 C11 Fe2 69.4(3) . . ?
P2 C11 Fe2 128.1(2) . . ?
C11 C12 C13 108.1(5) . . ?
C11 C12 Fe2 69.4(3) . . ?
C13 C12 Fe2 69.4(3) . . ?
C11 C12 H12 126 . . ?
C13 C12 H12 126 . . ?
Fe2 C12 H12 126.7 . . ?
C14 C13 C12 107.2(5) . . ?
C14 C13 Fe2 69.4(3) . . ?
C12 C13 Fe2 69.3(3) . . ?
C14 C13 H13 126.4 . . ?
C12 C13 H13 126.4 . . ?
Fe2 C13 H13 126.5 . . ?
C13 C14 C15 109.0(5) . . ?
C13 C14 Fe2 70.1(3) . . ?
C15 C14 Fe2 69.5(3) . . ?
C13 C14 H14 125.5 . . ?
C15 C14 H14 125.5 . . ?
Fe2 C14 H14 126.5 . . ?
C11 C15 C14 107.7(5) . . ?
C11 C15 Fe2 69.7(3) . . ?
C14 C15 Fe2 69.6(3) . . ?
C11 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Fe2 C15 H15 126.2 . . ?
C17 C16 C20 108.1(5) . . ?
C17 C16 Fe2 69.5(3) . . ?
C20 C16 Fe2 69.5(3) . . ?
C17 C16 H16 126 . . ?
C20 C16 H16 126 . . ?
Fe2 C16 H16 126.6 . . ?
C18 C17 C16 108.6(6) . . ?
C18 C17 Fe2 69.5(3) . . ?
C16 C17 Fe2 69.9(3) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Fe2 C17 H17 126.4 . . ?
C17 C18 C19 108.3(5) . . ?
C17 C18 Fe2 70.2(3) . . ?
C19 C18 Fe2 69.8(3) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
Fe2 C18 H18 125.8 . . ?
C18 C19 C20 107.6(5) . . ?
C18 C19 Fe2 69.2(3) . . ?
C20 C19 Fe2 69.5(3) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
Fe2 C19 H19 126.6 . . ?
C16 C20 C19 107.4(5) . . ?
C16 C20 Fe2 69.7(3) . . ?
C19 C20 Fe2 69.3(3) . . ?
C16 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
Fe2 C20 H20 126.2 . . ?
O1 C21 Mo1 177.5(5) . . ?
O2 C22 Mo1 177.3(4) . . ?
O3 C23 Mo1 176.9(5) . . ?
O4 C24 Mo1 178.9(4) . . ?
C48 Mo2 C46 87.7(2) . . ?
C48 Mo2 C47 94.5(2) . . ?
C46 Mo2 C47 91.8(2) . . ?
C48 Mo2 C45 89.8(2) . . ?
C46 Mo2 C45 87.8(2) . . ?
C47 Mo2 C45 175.6(2) . . ?
C48 Mo2 P3 178.54(16) . . ?
C46 Mo2 P3 93.26(14) . . ?
C47 Mo2 P3 86.52(14) . . ?
C45 Mo2 P3 89.13(15) . . ?
C48 Mo2 P4 94.18(15) . . ?
C46 Mo2 P4 177.58(14) . . ?
C47 Mo2 P4 86.56(15) . . ?
C45 Mo2 P4 93.71(16) . . ?
P3 Mo2 P4 84.88(4) . . ?
C26 Fe3 C25 41.03(19) . . ?
C26 Fe3 C27 40.73(19) . . ?
C25 Fe3 C27 68.7(2) . . ?
C26 Fe3 C34 163.6(2) . . ?
C25 Fe3 C34 126.8(2) . . ?
C27 Fe3 C34 155.0(2) . . ?
C26 Fe3 C32 119.5(2) . . ?
C25 Fe3 C32 156.0(2) . . ?
C27 Fe3 C32 105.6(2) . . ?
C34 Fe3 C32 68.1(2) . . ?
C26 Fe3 C31 107.3(2) . . ?
C25 Fe3 C31 122.0(2) . . ?
C27 Fe3 C31 123.7(2) . . ?
C34 Fe3 C31 68.2(2) . . ?
C32 Fe3 C31 40.5(2) . . ?
C26 Fe3 C33 154.0(2) . . ?
C25 Fe3 C33 162.8(2) . . ?
C27 Fe3 C33 118.7(2) . . ?
C34 Fe3 C33 40.8(2) . . ?
C32 Fe3 C33 40.6(2) . . ?
C31 Fe3 C33 68.5(2) . . ?
C26 Fe3 C29 68.7(2) . . ?
C25 Fe3 C29 40.89(19) . . ?
C27 Fe3 C29 68.30(19) . . ?
C34 Fe3 C29 109.2(2) . . ?
C32 Fe3 C29 160.6(2) . . ?
C31 Fe3 C29 158.1(2) . . ?
C33 Fe3 C29 124.7(2) . . ?
C26 Fe3 C28 68.4(2) . . ?
C25 Fe3 C28 68.2(2) . . ?
C27 Fe3 C28 40.7(2) . . ?
C34 Fe3 C28 121.2(2) . . ?
C32 Fe3 C28 123.5(2) . . ?
C31 Fe3 C28 160.3(2) . . ?
C33 Fe3 C28 106.5(2) . . ?
C29 Fe3 C28 40.1(2) . . ?
C26 Fe3 C30 126.0(2) . . ?
C25 Fe3 C30 109.9(2) . . ?
C27 Fe3 C30 161.5(2) . . ?
C34 Fe3 C30 40.6(2) . . ?
C32 Fe3 C30 67.8(2) . . ?
C31 Fe3 C30 40.2(2) . . ?
C33 Fe3 C30 68.4(2) . . ?
C29 Fe3 C30 123.5(2) . . ?
C28 Fe3 C30 157.4(2) . . ?
C35 Fe4 C36 40.74(18) . . ?
C35 Fe4 C41 122.5(2) . . ?
C36 Fe4 C41 107.4(2) . . ?
C35 Fe4 C38 67.8(2) . . ?
C36 Fe4 C38 68.3(2) . . ?
C41 Fe4 C38 160.2(2) . . ?
C35 Fe4 C40 107.3(2) . . ?
C36 Fe4 C40 122.5(2) . . ?
C41 Fe4 C40 40.1(2) . . ?
C38 Fe4 C40 158.6(2) . . ?
C35 Fe4 C42 158.8(2) . . ?
C36 Fe4 C42 122.8(2) . . ?
C41 Fe4 C42 40.8(2) . . ?
C38 Fe4 C42 123.9(2) . . ?
C40 Fe4 C42 68.2(2) . . ?
C35 Fe4 C37 68.0(2) . . ?
C36 Fe4 C37 40.6(2) . . ?
C41 Fe4 C37 123.7(2) . . ?
C38 Fe4 C37 40.6(2) . . ?
C40 Fe4 C37 159.0(2) . . ?
C42 Fe4 C37 108.2(2) . . ?
C35 Fe4 C44 123.0(2) . . ?
C36 Fe4 C44 159.0(2) . . ?
C41 Fe4 C44 68.0(2) . . ?
C38 Fe4 C44 123.0(2) . . ?
C40 Fe4 C44 40.8(2) . . ?
C42 Fe4 C44 68.1(2) . . ?
C37 Fe4 C44 159.0(2) . . ?
C35 Fe4 C39 41.17(19) . . ?
C36 Fe4 C39 69.3(2) . . ?
C41 Fe4 C39 158.3(2) . . ?
C38 Fe4 C39 40.2(2) . . ?
C40 Fe4 C39 122.3(2) . . ?
C42 Fe4 C39 158.9(2) . . ?
C37 Fe4 C39 68.6(2) . . ?
C44 Fe4 C39 107.0(2) . . ?
C35 Fe4 C43 159.0(2) . . ?
C36 Fe4 C43 159.2(2) . . ?
C41 Fe4 C43 67.9(2) . . ?
C38 Fe4 C43 108.8(2) . . ?
C40 Fe4 C43 67.8(2) . . ?
C42 Fe4 C43 40.4(2) . . ?
C37 Fe4 C43 123.8(2) . . ?
C44 Fe4 C43 40.0(2) . . ?
C39 Fe4 C43 122.7(2) . . ?
C25 P3 Mo2 124.21(16) . . ?
C25 P3 H1P3 99(2) . . ?
Mo2 P3 H1P3 118(2) . . ?
C25 P3 H2P3 100(2) . . ?
Mo2 P3 H2P3 115(2) . . ?
H1P3 P3 H2P3 96.1(17) . . ?
C35 P4 Mo2 122.88(16) . . ?
C35 P4 H1P4 103(2) . . ?
Mo2 P4 H1P4 118(2) . . ?
C35 P4 H2P4 101(2) . . ?
Mo2 P4 H2P4 112(2) . . ?
H1P4 P4 H2P4 95.9(17) . . ?
C29 C25 C26 107.6(4) . . ?
C29 C25 P3 126.2(4) . . ?
C26 C25 P3 126.2(4) . . ?
C29 C25 Fe3 69.8(3) . . ?
C26 C25 Fe3 69.5(3) . . ?
P3 C25 Fe3 127.0(2) . . ?
C27 C26 C25 107.8(4) . . ?
C27 C26 Fe3 69.7(3) . . ?
C25 C26 Fe3 69.5(3) . . ?
C27 C26 H26 126.1 . . ?
C25 C26 H26 126.1 . . ?
Fe3 C26 H26 126.3 . . ?
C26 C27 C28 108.0(4) . . ?
C26 C27 Fe3 69.6(3) . . ?
C28 C27 Fe3 70.1(3) . . ?
C26 C27 H27 126 . . ?
C28 C27 H27 126 . . ?
Fe3 C27 H27 125.9 . . ?
C29 C28 C27 108.5(5) . . ?
C29 C28 Fe3 69.7(3) . . ?
C27 C28 Fe3 69.2(3) . . ?
C29 C28 H28 125.8 . . ?
C27 C28 H28 125.8 . . ?
Fe3 C28 H28 126.9 . . ?
C28 C29 C25 108.2(4) . . ?
C28 C29 Fe3 70.2(3) . . ?
C25 C29 Fe3 69.3(3) . . ?
C28 C29 H29 125.9 . . ?
C25 C29 H29 125.9 . . ?
Fe3 C29 H29 126.2 . . ?
C31 C30 C34 108.0(5) . . ?
C31 C30 Fe3 69.4(3) . . ?
C34 C30 Fe3 69.1(3) . . ?
C31 C30 H30 126 . . ?
C34 C30 H30 126 . . ?
Fe3 C30 H30 127 . . ?
C30 C31 C32 108.0(5) . . ?
C30 C31 Fe3 70.4(3) . . ?
C32 C31 Fe3 69.7(3) . . ?
C30 C31 H31 126 . . ?
C32 C31 H31 126 . . ?
Fe3 C31 H31 125.5 . . ?
C31 C32 C33 108.7(5) . . ?
C31 C32 Fe3 69.8(3) . . ?
C33 C32 Fe3 69.8(3) . . ?
C31 C32 H32 125.7 . . ?
C33 C32 H32 125.7 . . ?
Fe3 C32 H32 126.3 . . ?
C32 C33 C34 107.2(5) . . ?
C32 C33 Fe3 69.6(3) . . ?
C34 C33 Fe3 69.5(3) . . ?
C32 C33 H33 126.4 . . ?
C34 C33 H33 126.4 . . ?
Fe3 C33 H33 126 . . ?
C30 C34 C33 108.1(5) . . ?
C30 C34 Fe3 70.3(3) . . ?
C33 C34 Fe3 69.7(3) . . ?
C30 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Fe3 C34 H34 125.7 . . ?
C36 C35 C39 109.3(4) . . ?
C36 C35 P4 125.4(4) . . ?
C39 C35 P4 125.3(4) . . ?
C36 C35 Fe4 70.0(3) . . ?
C39 C35 Fe4 70.2(3) . . ?
P4 C35 Fe4 126.2(3) . . ?
C35 C36 C37 107.3(4) . . ?
C35 C36 Fe4 69.3(3) . . ?
C37 C36 Fe4 70.1(3) . . ?
C35 C36 H36 126.4 . . ?
C37 C36 H36 126.4 . . ?
Fe4 C36 H36 125.8 . . ?
C36 C37 C38 107.8(5) . . ?
C36 C37 Fe4 69.3(3) . . ?
C38 C37 Fe4 69.6(3) . . ?
C36 C37 H37 126.1 . . ?
C38 C37 H37 126.1 . . ?
Fe4 C37 H37 126.6 . . ?
C39 C38 C37 109.6(5) . . ?
C39 C38 Fe4 70.2(3) . . ?
C37 C38 Fe4 69.8(3) . . ?
C39 C38 H38 125.2 . . ?
C37 C38 H38 125.2 . . ?
Fe4 C38 H38 126.4 . . ?
C38 C39 C35 106.0(5) . . ?
C38 C39 Fe4 69.6(3) . . ?
C35 C39 Fe4 68.6(3) . . ?
C38 C39 H39 127 . . ?
C35 C39 H39 127 . . ?
Fe4 C39 H39 126.4 . . ?
C41 C40 C44 107.9(5) . . ?
C41 C40 Fe4 69.8(3) . . ?
C44 C40 Fe4 69.7(3) . . ?
C41 C40 H40 126.1 . . ?
C44 C40 H40 126.1 . . ?
Fe4 C40 H40 126 . . ?
C40 C41 C42 108.4(5) . . ?
C40 C41 Fe4 70.1(3) . . ?
C42 C41 Fe4 69.7(3) . . ?
C40 C41 H41 125.8 . . ?
C42 C41 H41 125.8 . . ?
Fe4 C41 H41 126 . . ?
C43 C42 C41 107.1(5) . . ?
C43 C42 Fe4 70.1(3) . . ?
C41 C42 Fe4 69.4(3) . . ?
C43 C42 H42 126.4 . . ?
C41 C42 H42 126.4 . . ?
Fe4 C42 H42 125.7 . . ?
C44 C43 C42 108.7(5) . . ?
C44 C43 Fe4 69.8(3) . . ?
C42 C43 Fe4 69.5(3) . . ?
C44 C43 H43 125.7 . . ?
C42 C43 H43 125.7 . . ?
Fe4 C43 H43 126.6 . . ?
C43 C44 C40 107.9(5) . . ?
C43 C44 Fe4 70.2(3) . . ?
C40 C44 Fe4 69.5(3) . . ?
C43 C44 H44 126.1 . . ?
C40 C44 H44 126.1 . . ?
Fe4 C44 H44 125.8 . . ?
O5 C45 Mo2 176.0(5) . . ?
O6 C46 Mo2 178.2(4) . . ?
O7 C47 Mo2 176.9(4) . . ?
O8 C48 Mo2 177.9(4) . . ?
####################################################################### 
# 
# 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_x1605fin_compound_2c
_database_code_depnum_ccdc_archive 'CCDC 1420131'
_audit_update_record             
;
2015-08-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_date             2012-07-20T16:02:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C24 H22 Fe2 O4 P2 W'
_chemical_formula_weight         731.91
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.5214(2)
_cell_length_b                   6.00750(10)
_cell_length_c                   57.6562(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4683.40(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13593
_cell_measurement_theta_min      2.8206
_cell_measurement_theta_max      26.3521

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

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale orange'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2832
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    6.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.62825
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0166499
_diffrn_orient_matrix_ub_12      0.0090819
_diffrn_orient_matrix_ub_13      0.0116311
_diffrn_orient_matrix_ub_21      0.0463168
_diffrn_orient_matrix_ub_22      -0.0458544
_diffrn_orient_matrix_ub_23      -0.003253
_diffrn_orient_matrix_ub_31      0.0181506
_diffrn_orient_matrix_ub_32      0.1084185
_diffrn_orient_matrix_ub_33      -0.0023459
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_number            22628
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7831
_reflns_number_gt                7562
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   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.

 As a result of the extremely small crystal (small needle) the carbon atoms
 could be refined with isotropic displacement parameters only. Different data
 reduction strategies and attempts with a numerical absorption correction did
 not end up with better-quality data.
;
_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+33.3697P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7831
_refine_ls_number_parameters     379
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(9)
_refine_diff_density_max         2.27
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.155

#----------------------------------------------------------------------------#
#                   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
W W -0.849 6.8722 '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'
P P 0.1023 0.0942 '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'
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'

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
W1 W 0.41816(3) 0.55975(6) 0.093348(6) 0.01440(9) Uani 1 1 d . . .
Fe1 Fe 0.32083(10) 0.7159(2) 0.01021(2) 0.0153(3) Uani 1 1 d . . .
Fe2 Fe 0.54759(10) 0.7209(2) 0.17340(2) 0.0161(3) Uani 1 1 d . . .
P1 P 0.46018(19) 0.7972(4) 0.05927(4) 0.0171(5) Uani 1 1 d D . .
P2 P 0.54491(18) 0.7870(4) 0.11390(4) 0.0162(5) Uani 1 1 d D . .
O1 O 0.2552(6) 0.8931(13) 0.11194(14) 0.041(2) Uani 1 1 d . . .
O2 O 0.2542(5) 0.2863(12) 0.06719(12) 0.0271(17) Uani 1 1 d . . .
O3 O 0.5978(5) 0.2554(12) 0.07804(13) 0.0300(18) Uani 1 1 d . . .
O4 O 0.3766(5) 0.2628(12) 0.13716(12) 0.0277(17) Uani 1 1 d . . .
C1 C 0.4452(7) 0.7027(15) 0.02958(16) 0.017(2) Uiso 1 1 d . . .
C2 C 0.4187(7) 0.4838(16) 0.02249(19) 0.020(2) Uiso 1 1 d . . .
H2 H 0.404 0.3617 0.0324 0.024 Uiso 1 1 calc R . .
C3 C 0.4182(7) 0.4820(17) -0.0022(2) 0.022(2) Uiso 1 1 d . . .
H3 H 0.402 0.3581 -0.0117 0.027 Uiso 1 1 calc R . .
C4 C 0.4455(8) 0.6931(17) -0.01007(19) 0.025(2) Uiso 1 1 d . . .
H4 H 0.4513 0.7369 -0.0258 0.03 Uiso 1 1 calc R . .
C5 C 0.4630(8) 0.8301(17) 0.00930(17) 0.024(2) Uiso 1 1 d . . .
H5 H 0.4832 0.9815 0.0089 0.029 Uiso 1 1 calc R . .
C6 C 0.2120(8) 0.8532(17) 0.0302(2) 0.030(2) Uiso 1 1 d . . .
H6 H 0.219 0.903 0.0458 0.036 Uiso 1 1 calc R . .
C7 C 0.1838(8) 0.6410(17) 0.02356(19) 0.027(2) Uiso 1 1 d . . .
H7 H 0.169 0.5202 0.0336 0.032 Uiso 1 1 calc R . .
C8 C 0.1811(8) 0.6372(18) -0.0012(2) 0.030(3) Uiso 1 1 d . . .
H8 H 0.1629 0.514 -0.0106 0.036 Uiso 1 1 calc R . .
C9 C 0.2104(8) 0.8499(17) -0.00923(19) 0.029(2) Uiso 1 1 d . . .
H9 H 0.2166 0.8938 -0.025 0.035 Uiso 1 1 calc R . .
C10 C 0.2288(7) 0.9845(17) 0.01015(17) 0.024(2) Uiso 1 1 d . . .
H10 H 0.2488 1.1361 0.0099 0.029 Uiso 1 1 calc R . .
C11 C 0.6036(7) 0.7042(14) 0.14059(16) 0.017(2) Uiso 1 1 d . . .
C12 C 0.6042(7) 0.4906(16) 0.15085(17) 0.020(2) Uiso 1 1 d . . .
H12 H 0.5717 0.362 0.145 0.024 Uiso 1 1 calc R . .
C13 C 0.6626(7) 0.5020(16) 0.1715(2) 0.023(2) Uiso 1 1 d . . .
H13 H 0.675 0.3829 0.182 0.028 Uiso 1 1 calc R . .
C14 C 0.6980(8) 0.7203(16) 0.17365(18) 0.023(2) Uiso 1 1 d . . .
H14 H 0.7397 0.7733 0.1857 0.028 Uiso 1 1 calc R . .
C15 C 0.6621(7) 0.8486(16) 0.15501(17) 0.020(2) Uiso 1 1 d . . .
H15 H 0.6742 1.0024 0.1524 0.024 Uiso 1 1 calc R . .
C16 C 0.4067(8) 0.8412(17) 0.1726(2) 0.027(2) Uiso 1 1 d . . .
H16 H 0.3704 0.8805 0.1591 0.033 Uiso 1 1 calc R . .
C17 C 0.4094(8) 0.6308(19) 0.1830(2) 0.030(3) Uiso 1 1 d . . .
H17 H 0.3746 0.5028 0.1778 0.035 Uiso 1 1 calc R . .
C18 C 0.4717(8) 0.6393(17) 0.20242(18) 0.029(2) Uiso 1 1 d . . .
H18 H 0.4869 0.5191 0.2125 0.035 Uiso 1 1 calc R . .
C19 C 0.5073(8) 0.8580(17) 0.20421(19) 0.029(2) Uiso 1 1 d . . .
H19 H 0.5508 0.9126 0.2158 0.035 Uiso 1 1 calc R . .
C20 C 0.4671(8) 0.9830(19) 0.1856(2) 0.034(3) Uiso 1 1 d . . .
H20 H 0.479 1.1361 0.1826 0.04 Uiso 1 1 calc R . .
C21 C 0.3125(8) 0.7753(18) 0.1051(2) 0.026(2) Uiso 1 1 d . . .
C22 C 0.3160(7) 0.3860(15) 0.07623(17) 0.017(2) Uiso 1 1 d . . .
C23 C 0.5287(8) 0.3657(16) 0.08344(17) 0.021(2) Uiso 1 1 d . . .
C24 C 0.3923(8) 0.3741(17) 0.12092(18) 0.023(2) Uiso 1 1 d . . .
H1P1 H 0.428(6) 0.994(7) 0.058(2) 0.03 Uiso 1 1 d D . .
H2P1 H 0.548(3) 0.869(12) 0.0589(18) 0.03 Uiso 1 1 d D . .
H1P2 H 0.534(6) 0.994(6) 0.1162(17) 0.03 Uiso 1 1 d D . .
H2P2 H 0.623(4) 0.820(13) 0.1026(14) 0.03 Uiso 1 1 d D . .
W2 W 0.19979(3) 0.43761(6) 0.342840(6) 0.01389(9) Uani 1 1 d . . .
Fe3 Fe 0.32252(10) 0.2787(2) 0.26303(2) 0.0155(3) Uani 1 1 d . . .
Fe4 Fe 0.10330(10) 0.2815(2) 0.42593(2) 0.0167(3) Uani 1 1 d . . .
P3 P 0.32744(18) 0.2122(4) 0.32220(4) 0.0163(5) Uani 1 1 d D . .
P4 P 0.24220(19) 0.2010(4) 0.37692(4) 0.0165(5) Uani 1 1 d D . .
O5 O 0.0359(6) 0.1057(14) 0.32376(14) 0.042(2) Uani 1 1 d . . .
O6 O 0.1546(5) 0.7339(11) 0.29952(12) 0.0249(16) Uani 1 1 d . . .
O7 O 0.3789(5) 0.7433(11) 0.35804(12) 0.0243(16) Uani 1 1 d . . .
O8 O 0.0358(5) 0.7117(11) 0.36883(12) 0.0267(17) Uani 1 1 d . . .
C25 C 0.3834(6) 0.2931(14) 0.29547(16) 0.0138(19) Uiso 1 1 d . . .
C26 C 0.4401(7) 0.1528(16) 0.28025(16) 0.019(2) Uiso 1 1 d . . .
H26 H 0.4538 -0.0009 0.2825 0.023 Uiso 1 1 calc R . .
C27 C 0.4718(7) 0.2838(15) 0.26143(17) 0.019(2) Uiso 1 1 d . . .
H27 H 0.511 0.2329 0.2488 0.023 Uiso 1 1 calc R . .
C28 C 0.4365(7) 0.5011(16) 0.2642(2) 0.026(2) Uiso 1 1 d . . .
H28 H 0.4476 0.622 0.254 0.032 Uiso 1 1 calc R . .
C29 C 0.3817(7) 0.5092(15) 0.28499(17) 0.019(2) Uiso 1 1 d . . .
H29 H 0.349 0.6366 0.291 0.023 Uiso 1 1 calc R . .
C30 C 0.1798(8) 0.1690(17) 0.26519(19) 0.025(2) Uiso 1 1 d . . .
H30 H 0.1437 0.1371 0.2789 0.03 Uiso 1 1 calc R . .
C31 C 0.2381(7) 0.0154(16) 0.25271(18) 0.023(2) Uiso 1 1 d . . .
H31 H 0.2495 -0.1361 0.2566 0.028 Uiso 1 1 calc R . .
C32 C 0.2765(8) 0.1308(16) 0.23316(18) 0.025(2) Uiso 1 1 d . . .
H32 H 0.3172 0.0687 0.2214 0.03 Uiso 1 1 calc R . .
C33 C 0.2435(7) 0.3536(16) 0.23426(17) 0.022(2) Uiso 1 1 d . . .
H33 H 0.2592 0.4679 0.2235 0.027 Uiso 1 1 calc R . .
C34 C 0.1837(8) 0.3775(18) 0.2540(2) 0.026(2) Uiso 1 1 d . . .
H34 H 0.1517 0.5101 0.2589 0.032 Uiso 1 1 calc R . .
C35 C 0.2284(7) 0.2960(15) 0.40631(17) 0.019(2) Uiso 1 1 d . . .
C36 C 0.2451(8) 0.1645(16) 0.42666(17) 0.022(2) Uiso 1 1 d . . .
H36 H 0.2647 0.0126 0.4269 0.027 Uiso 1 1 calc R . .
C37 C 0.2275(8) 0.3000(16) 0.44639(18) 0.022(2) Uiso 1 1 d . . .
H37 H 0.233 0.2554 0.4621 0.026 Uiso 1 1 calc R . .
C38 C 0.1996(7) 0.5177(17) 0.4382(2) 0.022(2) Uiso 1 1 d . . .
H38 H 0.1834 0.6423 0.4476 0.027 Uiso 1 1 calc R . .
C39 C 0.2004(7) 0.5136(16) 0.41360(19) 0.017(2) Uiso 1 1 d . . .
H39 H 0.185 0.6351 0.4037 0.021 Uiso 1 1 calc R . .
C40 C -0.0045(7) 0.1430(16) 0.40560(18) 0.024(2) Uiso 1 1 d . . .
H40 H 0.0032 0.0962 0.39 0.029 Uiso 1 1 calc R . .
C41 C 0.0109(8) 0.0102(17) 0.42560(18) 0.027(2) Uiso 1 1 d . . .
H41 H 0.0304 -0.1416 0.4258 0.032 Uiso 1 1 calc R . .
C42 C -0.0085(8) 0.1470(17) 0.44542(19) 0.026(2) Uiso 1 1 d . . .
H42 H -0.0037 0.1015 0.4612 0.032 Uiso 1 1 calc R . .
C43 C -0.0359(8) 0.3616(17) 0.43753(19) 0.027(2) Uiso 1 1 d . . .
H43 H -0.0528 0.4851 0.447 0.032 Uiso 1 1 calc R . .
C44 C -0.0338(8) 0.3599(17) 0.41314(18) 0.024(2) Uiso 1 1 d . . .
H44 H -0.0492 0.4821 0.4033 0.029 Uiso 1 1 calc R . .
C45 C 0.0959(8) 0.2236(17) 0.33152(19) 0.024(2) Uiso 1 1 d . . .
C46 C 0.1722(7) 0.6248(16) 0.31523(17) 0.018(2) Uiso 1 1 d . . .
C47 C 0.3146(7) 0.6371(14) 0.35280(16) 0.0155(19) Uiso 1 1 d . . .
C48 C 0.0976(8) 0.6065(17) 0.35951(19) 0.025(2) Uiso 1 1 d . . .
H1P3 H 0.307(7) 0.015(7) 0.3164(16) 0.03 Uiso 1 1 d D . .
H2P3 H 0.399(5) 0.142(12) 0.3343(14) 0.03 Uiso 1 1 d D . .
H1P4 H 0.218(6) -0.001(6) 0.377(2) 0.03 Uiso 1 1 d D . .
H2P4 H 0.332(3) 0.147(12) 0.3783(18) 0.03 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
W1 C24 1.973(11) . ?
W1 C23 1.980(10) . ?
W1 C22 1.993(10) . ?
W1 C21 2.043(11) . ?
W1 P2 2.491(2) . ?
W1 P1 2.493(2) . ?
Fe1 C1 2.020(10) . ?
Fe1 C9 2.033(11) . ?
Fe1 C10 2.038(10) . ?
Fe1 C5 2.041(11) . ?
Fe1 C6 2.043(11) . ?
Fe1 C2 2.048(10) . ?
Fe1 C3 2.054(10) . ?
Fe1 C4 2.056(11) . ?
Fe1 C8 2.056(11) . ?
Fe1 C7 2.056(11) . ?
Fe2 C17 2.023(11) . ?
Fe2 C18 2.023(11) . ?
Fe2 C15 2.027(10) . ?
Fe2 C19 2.032(11) . ?
Fe2 C14 2.034(10) . ?
Fe2 C16 2.039(11) . ?
Fe2 C13 2.039(10) . ?
Fe2 C20 2.040(11) . ?
Fe2 C11 2.040(10) . ?
Fe2 C12 2.047(10) . ?
P1 C1 1.815(10) . ?
P1 H1P1 1.26(3) . ?
P1 H2P1 1.26(3) . ?
P2 C11 1.801(10) . ?
P2 H1P2 1.26(3) . ?
P2 H2P2 1.26(3) . ?
O1 C21 1.121(13) . ?
O2 C22 1.152(11) . ?
O3 C23 1.188(12) . ?
O4 C24 1.170(12) . ?
C1 C5 1.418(13) . ?
C1 C2 1.423(13) . ?
C2 C3 1.423(16) . ?
C2 H2 0.95 . ?
C3 C4 1.397(14) . ?
C3 H3 0.95 . ?
C4 C5 1.407(14) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C7 1.385(15) . ?
C6 C10 1.418(14) . ?
C6 H6 0.95 . ?
C7 C8 1.430(15) . ?
C7 H7 0.95 . ?
C8 C9 1.415(15) . ?
C8 H8 0.95 . ?
C9 C10 1.401(14) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C12 1.413(13) . ?
C11 C15 1.438(13) . ?
C12 C13 1.432(14) . ?
C12 H12 0.95 . ?
C13 C14 1.402(13) . ?
C13 H13 0.95 . ?
C14 C15 1.409(14) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 C20 1.400(15) . ?
C16 C17 1.402(15) . ?
C16 H16 0.95 . ?
C17 C18 1.400(15) . ?
C17 H17 0.95 . ?
C18 C19 1.403(15) . ?
C18 H18 0.95 . ?
C19 C20 1.417(15) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
W2 C48 1.965(11) . ?
W2 C46 1.984(10) . ?
W2 C45 2.012(11) . ?
W2 C47 2.044(10) . ?
W2 P4 2.492(2) . ?
W2 P3 2.496(3) . ?
Fe3 C27 2.021(10) . ?
Fe3 C26 2.022(10) . ?
Fe3 C33 2.024(10) . ?
Fe3 C32 2.035(10) . ?
Fe3 C34 2.037(11) . ?
Fe3 C31 2.039(10) . ?
Fe3 C29 2.040(10) . ?
Fe3 C28 2.041(10) . ?
Fe3 C30 2.043(11) . ?
Fe3 C25 2.046(9) . ?
Fe4 C35 2.037(10) . ?
Fe4 C36 2.043(10) . ?
Fe4 C39 2.043(10) . ?
Fe4 C40 2.047(10) . ?
Fe4 C42 2.049(11) . ?
Fe4 C44 2.050(11) . ?
Fe4 C38 2.050(11) . ?
Fe4 C41 2.054(10) . ?
Fe4 C37 2.055(11) . ?
Fe4 C43 2.055(11) . ?
P3 C25 1.785(9) . ?
P3 H1P3 1.26(3) . ?
P3 H2P3 1.26(3) . ?
P4 C35 1.798(10) . ?
P4 H1P4 1.26(3) . ?
P4 H2P4 1.26(3) . ?
O5 C45 1.166(13) . ?
O6 C46 1.143(11) . ?
O7 C47 1.120(11) . ?
O8 C48 1.177(12) . ?
C25 C29 1.432(12) . ?
C25 C26 1.438(13) . ?
C26 C27 1.407(13) . ?
C26 H26 0.95 . ?
C27 C28 1.399(13) . ?
C27 H27 0.95 . ?
C28 C29 1.408(15) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 C31 1.411(14) . ?
C30 C34 1.411(15) . ?
C30 H30 0.95 . ?
C31 C32 1.421(14) . ?
C31 H31 0.95 . ?
C32 C33 1.413(14) . ?
C32 H32 0.95 . ?
C33 C34 1.403(15) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C39 1.424(13) . ?
C35 C36 1.432(13) . ?
C36 C37 1.419(14) . ?
C36 H36 0.95 . ?
C37 C38 1.441(14) . ?
C37 H37 0.95 . ?
C38 C39 1.416(15) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C41 1.417(14) . ?
C40 C44 1.429(14) . ?
C40 H40 0.95 . ?
C41 C42 1.431(14) . ?
C41 H41 0.95 . ?
C42 C43 1.417(14) . ?
C42 H42 0.95 . ?
C43 C44 1.407(14) . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?

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
C24 W1 C23 91.9(4) . . ?
C24 W1 C22 88.9(4) . . ?
C23 W1 C22 94.1(4) . . ?
C24 W1 C21 88.2(4) . . ?
C23 W1 C21 175.3(4) . . ?
C22 W1 C21 90.6(4) . . ?
C24 W1 P2 92.8(3) . . ?
C23 W1 P2 86.6(3) . . ?
C22 W1 P2 178.2(3) . . ?
C21 W1 P2 88.7(3) . . ?
C24 W1 P1 176.9(3) . . ?
C23 W1 P1 86.4(3) . . ?
C22 W1 P1 93.9(3) . . ?
C21 W1 P1 93.3(3) . . ?
P2 W1 P1 84.52(8) . . ?
C1 Fe1 C9 158.7(4) . . ?
C1 Fe1 C10 122.7(4) . . ?
C9 Fe1 C10 40.3(4) . . ?
C1 Fe1 C5 40.9(4) . . ?
C9 Fe1 C5 123.0(4) . . ?
C10 Fe1 C5 108.0(4) . . ?
C1 Fe1 C6 107.6(4) . . ?
C9 Fe1 C6 67.8(4) . . ?
C10 Fe1 C6 40.7(4) . . ?
C5 Fe1 C6 123.8(4) . . ?
C1 Fe1 C2 40.9(4) . . ?
C9 Fe1 C2 159.1(4) . . ?
C10 Fe1 C2 159.1(4) . . ?
C5 Fe1 C2 68.3(4) . . ?
C6 Fe1 C2 123.0(4) . . ?
C1 Fe1 C3 68.4(4) . . ?
C9 Fe1 C3 123.3(4) . . ?
C10 Fe1 C3 158.8(4) . . ?
C5 Fe1 C3 67.5(4) . . ?
C6 Fe1 C3 159.1(4) . . ?
C2 Fe1 C3 40.6(4) . . ?
C1 Fe1 C4 68.3(4) . . ?
C9 Fe1 C4 108.4(4) . . ?
C10 Fe1 C4 123.5(4) . . ?
C5 Fe1 C4 40.2(4) . . ?
C6 Fe1 C4 159.7(4) . . ?
C2 Fe1 C4 67.8(4) . . ?
C3 Fe1 C4 39.7(4) . . ?
C1 Fe1 C8 158.9(4) . . ?
C9 Fe1 C8 40.5(4) . . ?
C10 Fe1 C8 67.7(4) . . ?
C5 Fe1 C8 159.1(4) . . ?
C6 Fe1 C8 67.2(4) . . ?
C2 Fe1 C8 123.2(4) . . ?
C3 Fe1 C8 108.7(4) . . ?
C4 Fe1 C8 123.8(4) . . ?
C1 Fe1 C7 122.3(4) . . ?
C9 Fe1 C7 68.4(4) . . ?
C10 Fe1 C7 67.9(4) . . ?
C5 Fe1 C7 158.7(4) . . ?
C6 Fe1 C7 39.5(4) . . ?
C2 Fe1 C7 107.7(4) . . ?
C3 Fe1 C7 123.9(4) . . ?
C4 Fe1 C7 159.6(4) . . ?
C8 Fe1 C7 40.7(4) . . ?
C17 Fe2 C18 40.5(4) . . ?
C17 Fe2 C15 161.8(4) . . ?
C18 Fe2 C15 155.8(4) . . ?
C17 Fe2 C19 67.7(5) . . ?
C18 Fe2 C19 40.5(4) . . ?
C15 Fe2 C19 120.6(4) . . ?
C17 Fe2 C14 157.1(4) . . ?
C18 Fe2 C14 120.1(4) . . ?
C15 Fe2 C14 40.6(4) . . ?
C19 Fe2 C14 105.2(4) . . ?
C17 Fe2 C16 40.4(4) . . ?
C18 Fe2 C16 68.4(5) . . ?
C15 Fe2 C16 124.5(4) . . ?
C19 Fe2 C16 68.1(4) . . ?
C14 Fe2 C16 159.3(4) . . ?
C17 Fe2 C13 123.1(4) . . ?
C18 Fe2 C13 105.9(4) . . ?
C15 Fe2 C13 68.6(4) . . ?
C19 Fe2 C13 120.8(4) . . ?
C14 Fe2 C13 40.3(4) . . ?
C16 Fe2 C13 160.1(4) . . ?
C17 Fe2 C20 67.6(5) . . ?
C18 Fe2 C20 68.3(4) . . ?
C15 Fe2 C20 107.2(4) . . ?
C19 Fe2 C20 40.7(4) . . ?
C14 Fe2 C20 122.2(4) . . ?
C16 Fe2 C20 40.2(4) . . ?
C13 Fe2 C20 157.3(4) . . ?
C17 Fe2 C11 125.8(4) . . ?
C18 Fe2 C11 160.6(4) . . ?
C15 Fe2 C11 41.4(4) . . ?
C19 Fe2 C11 158.4(4) . . ?
C14 Fe2 C11 68.6(4) . . ?
C16 Fe2 C11 110.0(4) . . ?
C13 Fe2 C11 68.7(4) . . ?
C20 Fe2 C11 123.8(4) . . ?
C17 Fe2 C12 109.8(4) . . ?
C18 Fe2 C12 123.5(4) . . ?
C15 Fe2 C12 68.8(4) . . ?
C19 Fe2 C12 158.3(4) . . ?
C14 Fe2 C12 68.2(4) . . ?
C16 Fe2 C12 125.1(4) . . ?
C13 Fe2 C12 41.0(4) . . ?
C20 Fe2 C12 160.2(4) . . ?
C11 Fe2 C12 40.4(4) . . ?
C1 P1 W1 122.6(3) . . ?
C1 P1 H1P1 101(5) . . ?
W1 P1 H1P1 120(5) . . ?
C1 P1 H2P1 101(5) . . ?
W1 P1 H2P1 115(4) . . ?
H1P1 P1 H2P1 90(3) . . ?
C11 P2 W1 123.9(3) . . ?
C11 P2 H1P2 104(5) . . ?
W1 P2 H1P2 120(4) . . ?
C11 P2 H2P2 97(4) . . ?
W1 P2 H2P2 115(4) . . ?
H1P2 P2 H2P2 90(3) . . ?
C5 C1 C2 107.7(9) . . ?
C5 C1 P1 126.2(7) . . ?
C2 C1 P1 126.0(8) . . ?
C5 C1 Fe1 70.4(6) . . ?
C2 C1 Fe1 70.6(6) . . ?
P1 C1 Fe1 127.0(5) . . ?
C1 C2 C3 107.2(9) . . ?
C1 C2 Fe1 68.5(6) . . ?
C3 C2 Fe1 69.9(6) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
Fe1 C2 H2 126.8 . . ?
C4 C3 C2 108.5(10) . . ?
C4 C3 Fe1 70.2(6) . . ?
C2 C3 Fe1 69.5(6) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 C5 108.5(10) . . ?
C3 C4 Fe1 70.1(6) . . ?
C5 C4 Fe1 69.4(6) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 126.4 . . ?
C4 C5 C1 108.1(9) . . ?
C4 C5 Fe1 70.5(6) . . ?
C1 C5 Fe1 68.7(6) . . ?
C4 C5 H5 126 . . ?
C1 C5 H5 126 . . ?
Fe1 C5 H5 126.4 . . ?
C7 C6 C10 109.3(10) . . ?
C7 C6 Fe1 70.8(6) . . ?
C10 C6 Fe1 69.5(6) . . ?
C7 C6 H6 125.4 . . ?
C10 C6 H6 125.4 . . ?
Fe1 C6 H6 126 . . ?
C6 C7 C8 107.4(10) . . ?
C6 C7 Fe1 69.8(6) . . ?
C8 C7 Fe1 69.6(6) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 H7 126.3 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 107.7(10) . . ?
C9 C8 Fe1 68.9(6) . . ?
C7 C8 Fe1 69.7(6) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 126.9 . . ?
C10 C9 C8 108.1(10) . . ?
C10 C9 Fe1 70.1(6) . . ?
C8 C9 Fe1 70.6(6) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 124.9 . . ?
C9 C10 C6 107.5(9) . . ?
C9 C10 Fe1 69.7(6) . . ?
C6 C10 Fe1 69.9(6) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.8 . . ?
C12 C11 C15 107.6(8) . . ?
C12 C11 P2 127.7(7) . . ?
C15 C11 P2 124.7(7) . . ?
C12 C11 Fe2 70.1(6) . . ?
C15 C11 Fe2 68.8(5) . . ?
P2 C11 Fe2 128.0(5) . . ?
C11 C12 C13 108.0(8) . . ?
C11 C12 Fe2 69.5(5) . . ?
C13 C12 Fe2 69.2(6) . . ?
C11 C12 H12 126 . . ?
C13 C12 H12 126 . . ?
Fe2 C12 H12 126.9 . . ?
C14 C13 C12 107.8(9) . . ?
C14 C13 Fe2 69.7(6) . . ?
C12 C13 Fe2 69.8(5) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
Fe2 C13 H13 126 . . ?
C13 C14 C15 109.1(9) . . ?
C13 C14 Fe2 70.0(6) . . ?
C15 C14 Fe2 69.4(6) . . ?
C13 C14 H14 125.4 . . ?
C15 C14 H14 125.4 . . ?
Fe2 C14 H14 126.7 . . ?
C14 C15 C11 107.5(8) . . ?
C14 C15 Fe2 70.0(6) . . ?
C11 C15 Fe2 69.8(5) . . ?
C14 C15 H15 126.3 . . ?
C11 C15 H15 126.3 . . ?
Fe2 C15 H15 125.6 . . ?
C20 C16 C17 107.5(10) . . ?
C20 C16 Fe2 70.0(6) . . ?
C17 C16 Fe2 69.2(6) . . ?
C20 C16 H16 126.2 . . ?
C17 C16 H16 126.2 . . ?
Fe2 C16 H16 126.2 . . ?
C18 C17 C16 109.1(10) . . ?
C18 C17 Fe2 69.8(6) . . ?
C16 C17 Fe2 70.4(7) . . ?
C18 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
Fe2 C17 H17 125.9 . . ?
C17 C18 C19 107.4(10) . . ?
C17 C18 Fe2 69.7(6) . . ?
C19 C18 Fe2 70.1(6) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
Fe2 C18 H18 125.5 . . ?
C18 C19 C20 108.0(10) . . ?
C18 C19 Fe2 69.4(6) . . ?
C20 C19 Fe2 69.9(6) . . ?
C18 C19 H19 126 . . ?
C20 C19 H19 126 . . ?
Fe2 C19 H19 126.2 . . ?
C16 C20 C19 108.0(10) . . ?
C16 C20 Fe2 69.9(6) . . ?
C19 C20 Fe2 69.3(6) . . ?
C16 C20 H20 126 . . ?
C19 C20 H20 126 . . ?
Fe2 C20 H20 126.3 . . ?
O1 C21 W1 178.6(10) . . ?
O2 C22 W1 176.9(9) . . ?
O3 C23 W1 177.0(9) . . ?
O4 C24 W1 179.5(10) . . ?
C48 W2 C46 88.1(4) . . ?
C48 W2 C45 89.9(4) . . ?
C46 W2 C45 88.3(4) . . ?
C48 W2 C47 95.4(4) . . ?
C46 W2 C47 92.1(4) . . ?
C45 W2 C47 174.7(4) . . ?
C48 W2 P4 94.0(3) . . ?
C46 W2 P4 177.5(3) . . ?
C45 W2 P4 93.0(3) . . ?
C47 W2 P4 86.5(3) . . ?
C48 W2 P3 178.2(3) . . ?
C46 W2 P3 93.2(3) . . ?
C45 W2 P3 88.9(3) . . ?
C47 W2 P3 85.8(3) . . ?
P4 W2 P3 84.69(8) . . ?
C27 Fe3 C26 40.7(4) . . ?
C27 Fe3 C33 119.1(4) . . ?
C26 Fe3 C33 154.3(4) . . ?
C27 Fe3 C32 105.9(4) . . ?
C26 Fe3 C32 119.5(4) . . ?
C33 Fe3 C32 40.7(4) . . ?
C27 Fe3 C34 154.7(4) . . ?
C26 Fe3 C34 163.7(4) . . ?
C33 Fe3 C34 40.4(4) . . ?
C32 Fe3 C34 68.2(4) . . ?
C27 Fe3 C31 123.9(4) . . ?
C26 Fe3 C31 107.1(4) . . ?
C33 Fe3 C31 68.8(4) . . ?
C32 Fe3 C31 40.8(4) . . ?
C34 Fe3 C31 68.6(4) . . ?
C27 Fe3 C29 68.1(4) . . ?
C26 Fe3 C29 68.9(4) . . ?
C33 Fe3 C29 124.4(4) . . ?
C32 Fe3 C29 160.3(4) . . ?
C34 Fe3 C29 108.8(4) . . ?
C31 Fe3 C29 158.0(4) . . ?
C27 Fe3 C28 40.3(4) . . ?
C26 Fe3 C28 68.5(4) . . ?
C33 Fe3 C28 106.3(4) . . ?
C32 Fe3 C28 123.1(4) . . ?
C34 Fe3 C28 120.9(4) . . ?
C31 Fe3 C28 160.1(4) . . ?
C29 Fe3 C28 40.4(4) . . ?
C27 Fe3 C30 162.0(4) . . ?
C26 Fe3 C30 126.3(4) . . ?
C33 Fe3 C30 67.9(4) . . ?
C32 Fe3 C30 67.8(4) . . ?
C34 Fe3 C30 40.5(4) . . ?
C31 Fe3 C30 40.4(4) . . ?
C29 Fe3 C30 123.5(4) . . ?
C28 Fe3 C30 157.3(4) . . ?
C27 Fe3 C25 68.8(4) . . ?
C26 Fe3 C25 41.4(4) . . ?
C33 Fe3 C25 162.3(4) . . ?
C32 Fe3 C25 156.3(4) . . ?
C34 Fe3 C25 126.4(4) . . ?
C31 Fe3 C25 121.7(4) . . ?
C29 Fe3 C25 41.0(4) . . ?
C28 Fe3 C25 68.7(4) . . ?
C30 Fe3 C25 109.8(4) . . ?
C35 Fe4 C36 41.1(4) . . ?
C35 Fe4 C39 40.9(4) . . ?
C36 Fe4 C39 68.8(4) . . ?
C35 Fe4 C40 106.9(4) . . ?
C36 Fe4 C40 122.7(4) . . ?
C39 Fe4 C40 122.4(4) . . ?
C35 Fe4 C42 159.0(4) . . ?
C36 Fe4 C42 123.1(4) . . ?
C39 Fe4 C42 159.1(4) . . ?
C40 Fe4 C42 68.2(4) . . ?
C35 Fe4 C44 122.8(4) . . ?
C36 Fe4 C44 159.3(4) . . ?
C39 Fe4 C44 107.4(4) . . ?
C40 Fe4 C44 40.8(4) . . ?
C42 Fe4 C44 67.7(4) . . ?
C35 Fe4 C38 68.5(4) . . ?
C36 Fe4 C38 68.6(4) . . ?
C39 Fe4 C38 40.5(4) . . ?
C40 Fe4 C38 158.4(4) . . ?
C42 Fe4 C38 123.6(4) . . ?
C44 Fe4 C38 122.6(4) . . ?
C35 Fe4 C41 122.3(4) . . ?
C36 Fe4 C41 107.4(4) . . ?
C39 Fe4 C41 158.3(4) . . ?
C40 Fe4 C41 40.4(4) . . ?
C42 Fe4 C41 40.8(4) . . ?
C44 Fe4 C41 68.2(4) . . ?
C38 Fe4 C41 159.8(4) . . ?
C35 Fe4 C37 68.8(4) . . ?
C36 Fe4 C37 40.5(4) . . ?
C39 Fe4 C37 68.7(4) . . ?
C40 Fe4 C37 158.8(4) . . ?
C42 Fe4 C37 108.0(4) . . ?
C44 Fe4 C37 158.9(4) . . ?
C38 Fe4 C37 41.1(4) . . ?
C41 Fe4 C37 123.1(4) . . ?
C35 Fe4 C43 158.7(4) . . ?
C36 Fe4 C43 159.1(4) . . ?
C39 Fe4 C43 122.8(4) . . ?
C40 Fe4 C43 68.2(4) . . ?
C42 Fe4 C43 40.4(4) . . ?
C44 Fe4 C43 40.1(4) . . ?
C38 Fe4 C43 107.9(4) . . ?
C41 Fe4 C43 68.4(4) . . ?
C37 Fe4 C43 123.3(4) . . ?
C25 P3 W2 123.9(3) . . ?
C25 P3 H1P3 97(5) . . ?
W2 P3 H1P3 119(5) . . ?
C25 P3 H2P3 104(4) . . ?
W2 P3 H2P3 117(4) . . ?
H1P3 P3 H2P3 90(3) . . ?
C35 P4 W2 122.6(3) . . ?
C35 P4 H1P4 105(5) . . ?
W2 P4 H1P4 120(5) . . ?
C35 P4 H2P4 97(5) . . ?
W2 P4 H2P4 115(4) . . ?
H1P4 P4 H2P4 90(3) . . ?
C29 C25 C26 106.4(8) . . ?
C29 C25 P3 127.2(7) . . ?
C26 C25 P3 126.4(7) . . ?
C29 C25 Fe3 69.3(5) . . ?
C26 C25 Fe3 68.4(5) . . ?
P3 C25 Fe3 127.4(5) . . ?
C27 C26 C25 107.7(8) . . ?
C27 C26 Fe3 69.6(6) . . ?
C25 C26 Fe3 70.2(5) . . ?
C27 C26 H26 126.1 . . ?
C25 C26 H26 126.1 . . ?
Fe3 C26 H26 125.7 . . ?
C28 C27 C26 109.2(9) . . ?
C28 C27 Fe3 70.6(6) . . ?
C26 C27 Fe3 69.7(6) . . ?
C28 C27 H27 125.4 . . ?
C26 C27 H27 125.4 . . ?
Fe3 C27 H27 125.9 . . ?
C27 C28 C29 108.1(9) . . ?
C27 C28 Fe3 69.1(6) . . ?
C29 C28 Fe3 69.8(6) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 H28 125.9 . . ?
Fe3 C28 H28 126.7 . . ?
C28 C29 C25 108.5(8) . . ?
C28 C29 Fe3 69.9(6) . . ?
C25 C29 Fe3 69.7(5) . . ?
C28 C29 H29 125.7 . . ?
C25 C29 H29 125.7 . . ?
Fe3 C29 H29 126.3 . . ?
C31 C30 C34 109.0(10) . . ?
C31 C30 Fe3 69.6(6) . . ?
C34 C30 Fe3 69.5(6) . . ?
C31 C30 H30 125.5 . . ?
C34 C30 H30 125.5 . . ?
Fe3 C30 H30 127 . . ?
C30 C31 C32 106.8(9) . . ?
C30 C31 Fe3 69.9(6) . . ?
C32 C31 Fe3 69.4(6) . . ?
C30 C31 H31 126.6 . . ?
C32 C31 H31 126.6 . . ?
Fe3 C31 H31 125.6 . . ?
C33 C32 C31 108.2(9) . . ?
C33 C32 Fe3 69.2(6) . . ?
C31 C32 Fe3 69.7(6) . . ?
C33 C32 H32 125.9 . . ?
C31 C32 H32 125.9 . . ?
Fe3 C32 H32 126.7 . . ?
C34 C33 C32 108.4(9) . . ?
C34 C33 Fe3 70.3(6) . . ?
C32 C33 Fe3 70.1(6) . . ?
C34 C33 H33 125.8 . . ?
C32 C33 H33 125.8 . . ?
Fe3 C33 H33 125.4 . . ?
C33 C34 C30 107.6(10) . . ?
C33 C34 Fe3 69.3(6) . . ?
C30 C34 Fe3 70.0(6) . . ?
C33 C34 H34 126.2 . . ?
C30 C34 H34 126.2 . . ?
Fe3 C34 H34 126 . . ?
C39 C35 C36 107.8(9) . . ?
C39 C35 P4 126.7(8) . . ?
C36 C35 P4 125.5(7) . . ?
C39 C35 Fe4 69.8(6) . . ?
C36 C35 Fe4 69.7(6) . . ?
P4 C35 Fe4 126.6(5) . . ?
C37 C36 C35 108.3(9) . . ?
C37 C36 Fe4 70.2(6) . . ?
C35 C36 Fe4 69.2(6) . . ?
C37 C36 H36 125.9 . . ?
C35 C36 H36 125.9 . . ?
Fe4 C36 H36 126.3 . . ?
C36 C37 C38 107.5(9) . . ?
C36 C37 Fe4 69.3(6) . . ?
C38 C37 Fe4 69.3(6) . . ?
C36 C37 H37 126.3 . . ?
C38 C37 H37 126.3 . . ?
Fe4 C37 H37 126.7 . . ?
C39 C38 C37 108.1(9) . . ?
C39 C38 Fe4 69.5(6) . . ?
C37 C38 Fe4 69.6(6) . . ?
C39 C38 H38 125.9 . . ?
C37 C38 H38 125.9 . . ?
Fe4 C38 H38 126.5 . . ?
C38 C39 C35 108.3(9) . . ?
C38 C39 Fe4 70.0(6) . . ?
C35 C39 Fe4 69.3(6) . . ?
C38 C39 H39 125.9 . . ?
C35 C39 H39 125.9 . . ?
Fe4 C39 H39 126.3 . . ?
C41 C40 C44 107.8(9) . . ?
C41 C40 Fe4 70.0(6) . . ?
C44 C40 Fe4 69.7(6) . . ?
C41 C40 H40 126.1 . . ?
C44 C40 H40 126.1 . . ?
Fe4 C40 H40 125.8 . . ?
C40 C41 C42 107.4(9) . . ?
C40 C41 Fe4 69.5(6) . . ?
C42 C41 Fe4 69.4(6) . . ?
C40 C41 H41 126.3 . . ?
C42 C41 H41 126.3 . . ?
Fe4 C41 H41 126.3 . . ?
C43 C42 C41 108.3(10) . . ?
C43 C42 Fe4 70.0(6) . . ?
C41 C42 Fe4 69.7(6) . . ?
C43 C42 H42 125.9 . . ?
C41 C42 H42 125.9 . . ?
Fe4 C42 H42 126 . . ?
C44 C43 C42 108.0(9) . . ?
C44 C43 Fe4 69.8(6) . . ?
C42 C43 Fe4 69.6(6) . . ?
C44 C43 H43 126 . . ?
C42 C43 H43 126 . . ?
Fe4 C43 H43 126.2 . . ?
C43 C44 C40 108.4(9) . . ?
C43 C44 Fe4 70.1(6) . . ?
C40 C44 Fe4 69.5(6) . . ?
C43 C44 H44 125.8 . . ?
C40 C44 H44 125.8 . . ?
Fe4 C44 H44 126.2 . . ?
O5 C45 W2 176.1(10) . . ?
O6 C46 W2 178.7(9) . . ?
O7 C47 W2 178.5(9) . . ?
O8 C48 W2 177.8(9) . . ?
####################################################################### 
# 
# 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_x1748fin_compound_3a
_database_code_depnum_ccdc_archive 'CCDC 1420132'
_audit_update_record             
;
2015-08-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_date             2013-02-19T10:32:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C33 H33 Cr Fe3 O3 P3'
_chemical_formula_weight         790.05
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   19.4270(5)
_cell_length_b                   19.4270(5)
_cell_length_c                   6.9808(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2281.64(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3727
_cell_measurement_theta_min      3.1531
_cell_measurement_theta_max      32.4753

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

_exptl_crystal_description       'small needles'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1206
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.98315
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0310308
_diffrn_orient_matrix_ub_12      -0.0075591
_diffrn_orient_matrix_ub_13      0.02469
_diffrn_orient_matrix_ub_21      0.0279375
_diffrn_orient_matrix_ub_22      0.0411827
_diffrn_orient_matrix_ub_23      -0.0071432
_diffrn_orient_matrix_ub_31      -0.0057726
_diffrn_orient_matrix_ub_32      0.0048886
_diffrn_orient_matrix_ub_33      0.0983082
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_number            9124
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_full        30.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             3059
_reflns_number_gt                2789
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   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)+(0.0233P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3059
_refine_ls_number_parameters     138
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0513
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(13)
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.067

#----------------------------------------------------------------------------#
#                   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
Cr Cr 0.3209 0.6236 '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'
P P 0.1023 0.0942 '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'
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'

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
Cr1 Cr 0 1 0.02647(7) 0.01190(13) Uani 1 3 d S . .
Fe1 Fe -0.285626(17) 0.856813(17) 0.02219(4) 0.01231(7) Uani 1 1 d . . .
P1 P -0.10237(3) 0.98678(3) -0.17709(8) 0.01451(11) Uani 1 1 d . . .
O1 O 0.13722(10) 1.04202(10) 0.2916(2) 0.0268(4) Uani 1 1 d . . .
C1 C -0.20152(12) 0.90195(13) -0.1891(3) 0.0139(4) Uani 1 1 d . . .
C2 C -0.27142(13) 0.90319(14) -0.2474(3) 0.0170(5) Uani 1 1 d . . .
H2 H -0.2741 0.949 -0.283 0.02 Uiso 1 1 calc R . .
C3 C -0.33624(14) 0.82397(15) -0.2427(3) 0.0219(5) Uani 1 1 d . . .
H3 H -0.3898 0.8078 -0.2738 0.026 Uiso 1 1 calc R . .
C4 C -0.30757(15) 0.77331(14) -0.1842(3) 0.0215(5) Uani 1 1 d . . .
H4 H -0.3384 0.7172 -0.1704 0.026 Uiso 1 1 calc R . .
C5 C -0.22425(13) 0.82101(13) -0.1494(3) 0.0164(4) Uani 1 1 d . . .
H5 H -0.19 0.8024 -0.1072 0.02 Uiso 1 1 calc R . .
C6 C -0.23834(14) 0.91463(15) 0.2751(3) 0.0192(5) Uani 1 1 d . . .
H6 H -0.1843 0.9534 0.2971 0.023 Uiso 1 1 calc R . .
C7 C -0.29890(15) 0.92994(14) 0.2112(3) 0.0205(5) Uani 1 1 d . . .
H7 H -0.2925 0.9807 0.1838 0.025 Uiso 1 1 calc R . .
C8 C -0.37079(15) 0.85569(15) 0.1956(3) 0.0204(5) Uani 1 1 d . . .
H8 H -0.4208 0.8482 0.1551 0.025 Uiso 1 1 calc R . .
C9 C -0.35475(14) 0.79522(14) 0.2509(3) 0.0210(5) Uani 1 1 d . . .
H9 H -0.3921 0.7399 0.2547 0.025 Uiso 1 1 calc R . .
C10 C -0.27259(14) 0.83162(15) 0.3001(3) 0.0203(5) Uani 1 1 d . . .
H10 H -0.2457 0.8048 0.3422 0.024 Uiso 1 1 calc R . .
C11 C 0.08553(13) 1.02420(13) 0.1845(3) 0.0161(4) Uani 1 1 d . . .
H1P1 H -0.0899(14) 0.9936(14) -0.358(3) 0.015(6) Uiso 1 1 d . . .
H2P1 H -0.1205(13) 1.0403(14) -0.151(3) 0.011(6) Uiso 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
Cr1 C11 1.849(2) . ?
Cr1 C11 1.849(2) 2_675 ?
Cr1 C11 1.849(2) 3_465 ?
Cr1 P1 2.3515(6) . ?
Cr1 P1 2.3515(6) 2_675 ?
Cr1 P1 2.3515(6) 3_465 ?
Fe1 C3 2.041(2) . ?
Fe1 C8 2.041(2) . ?
Fe1 C5 2.042(2) . ?
Fe1 C9 2.044(2) . ?
Fe1 C2 2.045(2) . ?
Fe1 C1 2.045(2) . ?
Fe1 C6 2.047(2) . ?
Fe1 C10 2.047(2) . ?
Fe1 C7 2.047(2) . ?
Fe1 C4 2.049(2) . ?
P1 C1 1.805(2) . ?
P1 H1P1 1.28(2) . ?
P1 H2P1 1.27(2) . ?
O1 C11 1.157(3) . ?
C1 C2 1.429(3) . ?
C1 C5 1.432(3) . ?
C2 C3 1.420(3) . ?
C2 H2 0.95 . ?
C3 C4 1.412(4) . ?
C3 H3 0.95 . ?
C4 C5 1.428(3) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C10 1.415(3) . ?
C6 C7 1.422(3) . ?
C6 H6 0.95 . ?
C7 C8 1.424(3) . ?
C7 H7 0.95 . ?
C8 C9 1.411(3) . ?
C8 H8 0.95 . ?
C9 C10 1.427(3) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Cr1 C11 88.04(10) . 2_675 ?
C11 Cr1 C11 88.04(10) . 3_465 ?
C11 Cr1 C11 88.04(10) 2_675 3_465 ?
C11 Cr1 P1 172.70(7) . . ?
C11 Cr1 P1 87.55(7) 2_675 . ?
C11 Cr1 P1 97.62(7) 3_465 . ?
C11 Cr1 P1 97.62(7) . 2_675 ?
C11 Cr1 P1 172.70(7) 2_675 2_675 ?
C11 Cr1 P1 87.55(7) 3_465 2_675 ?
P1 Cr1 P1 87.26(3) . 2_675 ?
C11 Cr1 P1 87.55(7) . 3_465 ?
C11 Cr1 P1 97.62(7) 2_675 3_465 ?
C11 Cr1 P1 172.70(7) 3_465 3_465 ?
P1 Cr1 P1 87.26(3) . 3_465 ?
P1 Cr1 P1 87.26(3) 2_675 3_465 ?
C3 Fe1 C8 105.83(10) . . ?
C3 Fe1 C5 68.54(9) . . ?
C8 Fe1 C5 162.25(9) . . ?
C3 Fe1 C9 116.86(9) . . ?
C8 Fe1 C9 40.43(10) . . ?
C5 Fe1 C9 125.69(10) . . ?
C3 Fe1 C2 40.68(9) . . ?
C8 Fe1 C2 118.73(10) . . ?
C5 Fe1 C2 68.72(9) . . ?
C9 Fe1 C2 151.80(10) . . ?
C3 Fe1 C1 68.73(9) . . ?
C8 Fe1 C1 154.41(9) . . ?
C5 Fe1 C1 41.02(9) . . ?
C9 Fe1 C1 164.74(10) . . ?
C2 Fe1 C1 40.91(9) . . ?
C3 Fe1 C6 165.18(10) . . ?
C8 Fe1 C6 68.49(10) . . ?
C5 Fe1 C6 120.96(9) . . ?
C9 Fe1 C6 68.34(10) . . ?
C2 Fe1 C6 128.85(9) . . ?
C1 Fe1 C6 110.10(9) . . ?
C3 Fe1 C10 151.84(9) . . ?
C8 Fe1 C10 68.41(10) . . ?
C5 Fe1 C10 108.13(10) . . ?
C9 Fe1 C10 40.84(9) . . ?
C2 Fe1 C10 166.39(9) . . ?
C1 Fe1 C10 128.19(9) . . ?
C6 Fe1 C10 40.42(10) . . ?
C3 Fe1 C7 126.35(10) . . ?
C8 Fe1 C7 40.77(10) . . ?
C5 Fe1 C7 155.78(9) . . ?
C9 Fe1 C7 68.22(10) . . ?
C2 Fe1 C7 108.87(9) . . ?
C1 Fe1 C7 121.21(9) . . ?
C6 Fe1 C7 40.64(10) . . ?
C10 Fe1 C7 68.21(10) . . ?
C3 Fe1 C4 40.39(10) . . ?
C8 Fe1 C4 124.19(10) . . ?
C5 Fe1 C4 40.85(9) . . ?
C9 Fe1 C4 105.67(9) . . ?
C2 Fe1 C4 68.31(9) . . ?
C1 Fe1 C4 68.75(9) . . ?
C6 Fe1 C4 154.10(10) . . ?
C10 Fe1 C4 118.60(10) . . ?
C7 Fe1 C4 162.56(10) . . ?
C1 P1 Cr1 125.87(7) . . ?
C1 P1 H1P1 96.2(11) . . ?
Cr1 P1 H1P1 118.6(11) . . ?
C1 P1 H2P1 98.5(10) . . ?
Cr1 P1 H2P1 113.0(10) . . ?
H1P1 P1 H2P1 100.0(14) . . ?
C2 C1 C5 107.45(19) . . ?
C2 C1 P1 125.94(17) . . ?
C5 C1 P1 126.58(17) . . ?
C2 C1 Fe1 69.54(12) . . ?
C5 C1 Fe1 69.37(12) . . ?
P1 C1 Fe1 128.10(11) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 Fe1 69.53(13) . . ?
C1 C2 Fe1 69.55(12) . . ?
C3 C2 H2 126 . . ?
C1 C2 H2 126 . . ?
Fe1 C2 H2 126.5 . . ?
C4 C3 C2 108.5(2) . . ?
C4 C3 Fe1 70.09(13) . . ?
C2 C3 Fe1 69.79(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe1 69.52(14) . . ?
C5 C4 Fe1 69.31(13) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.8 . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 Fe1 69.84(13) . . ?
C1 C5 Fe1 69.61(12) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.1 . . ?
C10 C6 C7 108.1(2) . . ?
C10 C6 Fe1 69.80(13) . . ?
C7 C6 Fe1 69.70(13) . . ?
C10 C6 H6 126 . . ?
C7 C6 H6 126 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 107.9(2) . . ?
C6 C7 Fe1 69.67(13) . . ?
C8 C7 Fe1 69.39(13) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 126.5 . . ?
C9 C8 C7 108.0(2) . . ?
C9 C8 Fe1 69.88(13) . . ?
C7 C8 Fe1 69.84(13) . . ?
C9 C8 H8 126 . . ?
C7 C8 H8 126 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 108.1(2) . . ?
C8 C9 Fe1 69.70(13) . . ?
C10 C9 Fe1 69.71(13) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 C9 107.9(2) . . ?
C6 C10 Fe1 69.78(13) . . ?
C9 C10 Fe1 69.45(13) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe1 C10 H10 126.3 . . ?
O1 C11 Cr1 175.3(2) . . ?
####################################################################### 
# 
# 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_x1561fin_compound_3b
_database_code_depnum_ccdc_archive 'CCDC 1420133'
_audit_update_record             
;
2015-08-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_date             2012-05-31T13:14:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C33 H33 Fe3 Mo O3 P3'
_chemical_formula_weight         833.99
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   19.6082(4)
_cell_length_b                   19.6082(4)
_cell_length_c                   6.9759(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2322.77(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4555
_cell_measurement_theta_min      3.1507
_cell_measurement_theta_max      32.6228

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.89242
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0029606
_diffrn_orient_matrix_ub_12      -0.0317279
_diffrn_orient_matrix_ub_13      0.0396222
_diffrn_orient_matrix_ub_21      0.0411294
_diffrn_orient_matrix_ub_22      0.0251156
_diffrn_orient_matrix_ub_23      0.0117805
_diffrn_orient_matrix_ub_31      -0.0065433
_diffrn_orient_matrix_ub_32      0.0103461
_diffrn_orient_matrix_ub_33      0.0929278
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.033
_diffrn_reflns_number            6741
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_full        30.49
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             3059
_reflns_number_gt                2979
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   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)+(0.0328P)²+1.7691P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3059
_refine_ls_number_parameters     138
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(14)
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   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
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 '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'
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'

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
Mo1 Mo 1 0 0.96225(4) 0.01448(7) Uani 1 3 d S . .
Fe1 Fe 1.287678(19) 0.14383(2) 0.98065(5) 0.01501(8) Uani 1 1 d . . .
P1 P 1.10796(4) 0.09324(4) 1.18080(10) 0.01825(12) Uani 1 1 d . . .
O1 O 0.85828(12) -0.10011(12) 0.6860(3) 0.0313(5) Uani 1 1 d . . .
C1 C 1.20544(13) 0.10542(14) 1.1935(3) 0.0168(4) Uani 1 1 d . . .
C2 C 1.27557(14) 0.17538(16) 1.2520(4) 0.0206(5) Uani 1 1 d . . .
H2 H 1.2792 0.2237 1.2891 0.025 Uiso 1 1 calc R . .
C3 C 1.33893(16) 0.15955(18) 1.2445(4) 0.0258(5) Uani 1 1 d . . .
H3 H 1.3923 0.1957 1.2753 0.031 Uiso 1 1 calc R . .
C4 C 1.30878(17) 0.08079(18) 1.1832(4) 0.0270(6) Uani 1 1 d . . .
H4 H 1.3384 0.055 1.1666 0.032 Uiso 1 1 calc R . .
C5 C 1.22627(15) 0.04678(15) 1.1507(4) 0.0198(5) Uani 1 1 d . . .
H5 H 1.1914 -0.0054 1.1083 0.024 Uiso 1 1 calc R . .
C6 C 1.23940(15) 0.15394(16) 0.7288(4) 0.0226(5) Uani 1 1 d . . .
H6 H 1.1856 0.1378 0.7074 0.027 Uiso 1 1 calc R . .
C7 C 1.29893(16) 0.22995(16) 0.7941(4) 0.0231(5) Uani 1 1 d . . .
H7 H 1.2918 0.2733 0.8234 0.028 Uiso 1 1 calc R . .
C8 C 1.37062(16) 0.22857(15) 0.8071(4) 0.0230(5) Uani 1 1 d . . .
H8 H 1.42 0.271 0.8476 0.028 Uiso 1 1 calc R . .
C9 C 1.35589(15) 0.15321(17) 0.7495(4) 0.0230(5) Uani 1 1 d . . .
H9 H 1.3937 0.1365 0.744 0.028 Uiso 1 1 calc R . .
C10 C 1.27519(16) 0.10697(16) 0.7016(4) 0.0233(5) Uani 1 1 d . . .
H10 H 1.2494 0.0539 0.6587 0.028 Uiso 1 1 calc R . .
C11 C 0.90976(14) -0.06583(14) 0.7923(4) 0.0194(5) Uani 1 1 d . . .
H1P1 H 1.087(3) 0.083(3) 1.367(6) 0.052(13) Uiso 1 1 d . . .
H2P1 H 1.1274(17) 0.1659(17) 1.160(4) 0.014(7) Uiso 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
Mo1 C11 1.980(3) . ?
Mo1 C11 1.980(3) 3_765 ?
Mo1 C11 1.980(3) 2_645 ?
Mo1 P1 2.5057(7) . ?
Mo1 P1 2.5057(7) 2_645 ?
Mo1 P1 2.5057(7) 3_765 ?
Fe1 C1 2.039(2) . ?
Fe1 C2 2.042(2) . ?
Fe1 C8 2.042(3) . ?
Fe1 C9 2.044(2) . ?
Fe1 C3 2.045(3) . ?
Fe1 C5 2.046(2) . ?
Fe1 C10 2.048(3) . ?
Fe1 C4 2.051(3) . ?
Fe1 C6 2.052(3) . ?
Fe1 C7 2.054(3) . ?
P1 C1 1.806(2) . ?
O1 C11 1.159(3) . ?
C1 C5 1.431(3) . ?
C1 C2 1.433(3) . ?
C2 C3 1.424(4) . ?
C3 C4 1.416(4) . ?
C4 C5 1.426(4) . ?
C6 C10 1.422(4) . ?
C6 C7 1.432(4) . ?
C7 C8 1.422(4) . ?
C8 C9 1.415(4) . ?
C9 C10 1.415(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Mo1 C11 87.81(11) . 3_765 ?
C11 Mo1 C11 87.81(11) . 2_645 ?
C11 Mo1 C11 87.81(11) 3_765 2_645 ?
C11 Mo1 P1 173.64(7) . . ?
C11 Mo1 P1 88.50(7) 3_765 . ?
C11 Mo1 P1 97.22(7) 2_645 . ?
C11 Mo1 P1 88.50(7) . 2_645 ?
C11 Mo1 P1 97.22(7) 3_765 2_645 ?
C11 Mo1 P1 173.64(7) 2_645 2_645 ?
P1 Mo1 P1 86.83(2) . 2_645 ?
C11 Mo1 P1 97.22(7) . 3_765 ?
C11 Mo1 P1 173.64(7) 3_765 3_765 ?
C11 Mo1 P1 88.50(7) 2_645 3_765 ?
P1 Mo1 P1 86.83(2) . 3_765 ?
P1 Mo1 P1 86.83(2) 2_645 3_765 ?
C1 Fe1 C2 41.11(10) . . ?
C1 Fe1 C8 153.30(10) . . ?
C2 Fe1 C8 117.97(11) . . ?
C1 Fe1 C9 165.66(11) . . ?
C2 Fe1 C9 150.95(11) . . ?
C8 Fe1 C9 40.52(11) . . ?
C1 Fe1 C3 68.82(10) . . ?
C2 Fe1 C3 40.79(11) . . ?
C8 Fe1 C3 106.23(11) . . ?
C9 Fe1 C3 116.50(11) . . ?
C1 Fe1 C5 41.00(10) . . ?
C2 Fe1 C5 68.95(11) . . ?
C8 Fe1 C5 163.62(10) . . ?
C9 Fe1 C5 126.54(11) . . ?
C3 Fe1 C5 68.58(11) . . ?
C1 Fe1 C10 128.96(10) . . ?
C2 Fe1 C10 167.57(11) . . ?
C8 Fe1 C10 68.26(11) . . ?
C9 Fe1 C10 40.47(11) . . ?
C3 Fe1 C10 150.64(11) . . ?
C5 Fe1 C10 108.17(11) . . ?
C1 Fe1 C4 68.67(10) . . ?
C2 Fe1 C4 68.47(11) . . ?
C8 Fe1 C4 125.47(11) . . ?
C9 Fe1 C4 106.12(11) . . ?
C3 Fe1 C4 40.44(12) . . ?
C5 Fe1 C4 40.75(11) . . ?
C10 Fe1 C4 117.82(12) . . ?
C1 Fe1 C6 109.96(10) . . ?
C2 Fe1 C6 129.45(11) . . ?
C8 Fe1 C6 68.41(11) . . ?
C9 Fe1 C6 68.19(11) . . ?
C3 Fe1 C6 166.35(12) . . ?
C5 Fe1 C6 120.05(11) . . ?
C10 Fe1 C6 40.59(11) . . ?
C4 Fe1 C6 152.86(12) . . ?
C1 Fe1 C7 120.33(10) . . ?
C2 Fe1 C7 108.61(11) . . ?
C8 Fe1 C7 40.63(11) . . ?
C9 Fe1 C7 68.27(11) . . ?
C3 Fe1 C7 127.12(12) . . ?
C5 Fe1 C7 154.55(11) . . ?
C10 Fe1 C7 68.45(11) . . ?
C4 Fe1 C7 163.85(12) . . ?
C6 Fe1 C7 40.83(11) . . ?
C1 P1 Mo1 125.34(8) . . ?
C5 C1 C2 107.8(2) . . ?
C5 C1 P1 126.30(19) . . ?
C2 C1 P1 125.89(19) . . ?
C5 C1 Fe1 69.77(14) . . ?
C2 C1 Fe1 69.54(13) . . ?
P1 C1 Fe1 127.04(13) . . ?
C3 C2 C1 107.8(2) . . ?
C3 C2 Fe1 69.74(15) . . ?
C1 C2 Fe1 69.35(13) . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 Fe1 70.01(16) . . ?
C2 C3 Fe1 69.47(14) . . ?
C3 C4 C5 108.4(2) . . ?
C3 C4 Fe1 69.55(16) . . ?
C5 C4 Fe1 69.44(15) . . ?
C4 C5 C1 107.7(2) . . ?
C4 C5 Fe1 69.81(15) . . ?
C1 C5 Fe1 69.23(14) . . ?
C10 C6 C7 107.9(2) . . ?
C10 C6 Fe1 69.57(15) . . ?
C7 C6 Fe1 69.68(15) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 Fe1 69.21(14) . . ?
C6 C7 Fe1 69.48(15) . . ?
C9 C8 C7 108.3(2) . . ?
C9 C8 Fe1 69.81(14) . . ?
C7 C8 Fe1 70.16(15) . . ?
C8 C9 C10 108.4(2) . . ?
C8 C9 Fe1 69.67(15) . . ?
C10 C9 Fe1 69.95(15) . . ?
C9 C10 C6 108.0(2) . . ?
C9 C10 Fe1 69.58(15) . . ?
C6 C10 Fe1 69.83(15) . . ?
O1 C11 Mo1 175.7(2) . . ?
####################################################################### 
# 
# 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_x1692fin_compound_5a
_database_code_depnum_ccdc_archive 'CCDC 1420134'
_audit_update_record             
;
2015-08-22 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_date             2012-11-01T15:08:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C18 H14 Fe N O5 P W'
_chemical_formula_weight         594.97

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
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                   6.07680(10)
_cell_length_b                   20.8259(3)
_cell_length_c                   15.3377(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.149(2)
_cell_angle_gamma                90
_cell_volume                     1921.46(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6747
_cell_measurement_theta_min      2.9284
_cell_measurement_theta_max      30.677

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

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    6.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.56284
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0284627
_diffrn_orient_matrix_ub_12      -0.0287192
_diffrn_orient_matrix_ub_13      0.0238189
_diffrn_orient_matrix_ub_21      -0.0085634
_diffrn_orient_matrix_ub_22      -0.0173395
_diffrn_orient_matrix_ub_23      -0.0401352
_diffrn_orient_matrix_ub_31      0.1141473
_diffrn_orient_matrix_ub_32      0.0058322
_diffrn_orient_matrix_ub_33      -0.00207
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_number            15532
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4752
_reflns_number_gt                4021
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
 SHELXS-97
 Program for Crystal Structure Analysis (Release 97-2)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;

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

_atom_sites_solution_primary     heavy
_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)+(0.0177P)²+0.9778P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4752
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0483
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.123

#----------------------------------------------------------------------------#
#                   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
W W -0.849 6.8722 '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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
W1 W 0.05338(2) 0.227893(6) 0.663027(10) 0.02119(5) Uani 1 1 d . . .
Fe1 Fe 0.23574(8) 0.44049(2) 0.79004(3) 0.02134(11) Uani 1 1 d . . .
P1 P 0.23539(14) 0.32984(4) 0.62085(6) 0.01668(17) Uani 1 1 d . . .
O1 O -0.3383(5) 0.25416(13) 0.5064(2) 0.0413(7) Uani 1 1 d . . .
O2 O -0.1899(5) 0.29074(14) 0.8116(2) 0.0493(9) Uani 1 1 d . . .
O3 O -0.2057(6) 0.10420(15) 0.7028(3) 0.0724(13) Uani 1 1 d . . .
O4 O 0.3177(5) 0.14500(14) 0.5385(2) 0.0423(7) Uani 1 1 d . . .
O5 O 0.4487(5) 0.19075(15) 0.8120(2) 0.0501(8) Uani 1 1 d . . .
N1 N 0.6918(6) 0.41920(17) 0.4925(2) 0.0378(8) Uani 1 1 d . . .
C1 C 0.1731(6) 0.40589(15) 0.6650(2) 0.0196(7) Uani 1 1 d . . .
C2 C -0.0309(6) 0.42341(16) 0.6958(2) 0.0248(8) Uani 1 1 d . . .
H2 H -0.1522 0.3955 0.7007 0.03 Uiso 1 1 calc R . .
C3 C -0.0202(7) 0.48935(17) 0.7177(3) 0.0325(9) Uani 1 1 d . . .
H3 H -0.1331 0.5134 0.7398 0.039 Uiso 1 1 calc R . .
C4 C 0.1886(7) 0.51353(16) 0.7010(2) 0.0339(9) Uani 1 1 d . . .
H4 H 0.2394 0.5564 0.7104 0.041 Uiso 1 1 calc R . .
C5 C 0.3076(6) 0.46292(15) 0.6680(2) 0.0256(8) Uani 1 1 d . . .
H5 H 0.4513 0.466 0.6507 0.031 Uiso 1 1 calc R . .
C6 C 0.3858(6) 0.37199(18) 0.8742(3) 0.0308(8) Uani 1 1 d . . .
H6 H 0.414 0.3287 0.8597 0.037 Uiso 1 1 calc R . .
C7 C 0.1921(7) 0.3951(2) 0.9048(2) 0.0340(9) Uani 1 1 d . . .
H7 H 0.0671 0.3702 0.9146 0.041 Uiso 1 1 calc R . .
C8 C 0.2174(8) 0.4620(2) 0.9182(3) 0.0414(11) Uani 1 1 d . . .
H8 H 0.1119 0.49 0.9383 0.05 Uiso 1 1 calc R . .
C9 C 0.4266(8) 0.4798(2) 0.8966(3) 0.0443(11) Uani 1 1 d . . .
H9 H 0.4874 0.5219 0.9 0.053 Uiso 1 1 calc R . .
C10 C 0.5299(7) 0.4244(2) 0.8690(3) 0.0364(10) Uani 1 1 d . . .
H10 H 0.6721 0.4227 0.8502 0.044 Uiso 1 1 calc R . .
C11 C 0.1836(6) 0.34198(16) 0.5014(2) 0.0213(7) Uani 1 1 d . . .
H11A H 0.2552 0.3062 0.4735 0.026 Uiso 1 1 calc R . .
H11B H 0.0215 0.3382 0.4825 0.026 Uiso 1 1 calc R . .
C12 C 0.2610(6) 0.40471(16) 0.4641(2) 0.0239(7) Uani 1 1 d . . .
H12A H 0.2103 0.4059 0.3998 0.029 Uiso 1 1 calc R . .
H12B H 0.1905 0.4411 0.491 0.029 Uiso 1 1 calc R . .
C13 C 0.5029(6) 0.41288(16) 0.4799(2) 0.0263(8) Uani 1 1 d . . .
C14 C -0.1977(6) 0.24582(17) 0.5631(3) 0.0279(9) Uani 1 1 d . . .
C15 C -0.1039(6) 0.27126(17) 0.7560(3) 0.0322(9) Uani 1 1 d . . .
C16 C -0.1069(7) 0.14892(19) 0.6886(3) 0.0395(11) Uani 1 1 d . . .
C17 C 0.2208(6) 0.17607(16) 0.5802(3) 0.0262(8) Uani 1 1 d . . .
C18 C 0.3074(7) 0.20616(17) 0.7583(3) 0.0302(9) Uani 1 1 d . . .
H1P H 0.455(5) 0.3332(14) 0.634(2) 0.007(7) Uiso 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
W1 C16 1.979(4) . ?
W1 C18 2.021(5) . ?
W1 C15 2.037(4) . ?
W1 C14 2.038(5) . ?
W1 C17 2.045(4) . ?
W1 P1 2.5204(8) . ?
Fe1 C1 2.033(3) . ?
Fe1 C8 2.035(4) . ?
Fe1 C5 2.036(3) . ?
Fe1 C9 2.037(4) . ?
Fe1 C4 2.037(4) . ?
Fe1 C10 2.040(4) . ?
Fe1 C2 2.043(4) . ?
Fe1 C7 2.048(4) . ?
Fe1 C3 2.048(4) . ?
Fe1 C6 2.049(4) . ?
P1 C1 1.784(3) . ?
P1 C11 1.832(3) . ?
P1 H1P 1.32(3) . ?
O1 C14 1.142(5) . ?
O2 C15 1.137(4) . ?
O3 C16 1.146(4) . ?
O4 C17 1.131(4) . ?
O5 C18 1.148(5) . ?
N1 C13 1.144(5) . ?
C1 C2 1.435(5) . ?
C1 C5 1.439(5) . ?
C2 C3 1.413(5) . ?
C2 H2 0.95 . ?
C3 C4 1.422(6) . ?
C3 H3 0.95 . ?
C4 C5 1.412(5) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C10 1.409(5) . ?
C6 C7 1.412(5) . ?
C6 H6 0.95 . ?
C7 C8 1.412(6) . ?
C7 H7 0.95 . ?
C8 C9 1.408(6) . ?
C8 H8 0.95 . ?
C9 C10 1.406(6) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C12 1.527(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.466(5) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?

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
C16 W1 C18 91.01(17) . . ?
C16 W1 C15 86.39(15) . . ?
C18 W1 C15 88.82(16) . . ?
C16 W1 C14 87.95(17) . . ?
C18 W1 C14 176.94(14) . . ?
C15 W1 C14 93.99(16) . . ?
C16 W1 C17 89.23(15) . . ?
C18 W1 C17 86.26(15) . . ?
C15 W1 C17 173.35(15) . . ?
C14 W1 C17 90.84(14) . . ?
C16 W1 P1 175.75(15) . . ?
C18 W1 P1 93.22(10) . . ?
C15 W1 P1 94.16(10) . . ?
C14 W1 P1 87.80(10) . . ?
C17 W1 P1 90.57(10) . . ?
C1 Fe1 C8 163.88(17) . . ?
C1 Fe1 C5 41.40(13) . . ?
C8 Fe1 C5 152.40(16) . . ?
C1 Fe1 C9 155.26(17) . . ?
C8 Fe1 C9 40.48(18) . . ?
C5 Fe1 C9 118.26(16) . . ?
C1 Fe1 C4 69.05(14) . . ?
C8 Fe1 C4 117.51(16) . . ?
C5 Fe1 C4 40.56(14) . . ?
C9 Fe1 C4 104.34(17) . . ?
C1 Fe1 C10 122.21(15) . . ?
C8 Fe1 C10 68.01(17) . . ?
C5 Fe1 C10 107.44(16) . . ?
C9 Fe1 C10 40.36(18) . . ?
C4 Fe1 C10 123.29(17) . . ?
C1 Fe1 C2 41.23(13) . . ?
C8 Fe1 C2 125.10(17) . . ?
C5 Fe1 C2 69.00(15) . . ?
C9 Fe1 C2 160.31(17) . . ?
C4 Fe1 C2 68.52(16) . . ?
C10 Fe1 C2 158.69(15) . . ?
C1 Fe1 C7 128.14(15) . . ?
C8 Fe1 C7 40.48(16) . . ?
C5 Fe1 C7 165.24(15) . . ?
C9 Fe1 C7 67.92(17) . . ?
C4 Fe1 C7 153.86(16) . . ?
C10 Fe1 C7 67.86(16) . . ?
C2 Fe1 C7 109.95(16) . . ?
C1 Fe1 C3 68.85(14) . . ?
C8 Fe1 C3 105.82(16) . . ?
C5 Fe1 C3 68.49(15) . . ?
C9 Fe1 C3 122.48(17) . . ?
C4 Fe1 C3 40.73(16) . . ?
C10 Fe1 C3 159.60(17) . . ?
C2 Fe1 C3 40.41(14) . . ?
C7 Fe1 C3 120.91(16) . . ?
C1 Fe1 C6 110.76(14) . . ?
C8 Fe1 C6 67.97(16) . . ?
C5 Fe1 C6 127.20(15) . . ?
C9 Fe1 C6 67.82(17) . . ?
C4 Fe1 C6 161.77(17) . . ?
C10 Fe1 C6 40.30(16) . . ?
C2 Fe1 C6 124.17(15) . . ?
C7 Fe1 C6 40.33(15) . . ?
C3 Fe1 C6 157.36(16) . . ?
C1 P1 C11 103.98(15) . . ?
C1 P1 W1 121.73(11) . . ?
C11 P1 W1 110.70(11) . . ?
C1 P1 H1P 99.0(13) . . ?
C11 P1 H1P 100.2(13) . . ?
W1 P1 H1P 118.3(12) . . ?
C2 C1 C5 107.0(3) . . ?
C2 C1 P1 126.2(3) . . ?
C5 C1 P1 126.5(2) . . ?
C2 C1 Fe1 69.8(2) . . ?
C5 C1 Fe1 69.41(19) . . ?
P1 C1 Fe1 130.63(18) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 Fe1 70.0(2) . . ?
C1 C2 Fe1 69.0(2) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.7 . . ?
C2 C3 C4 108.3(3) . . ?
C2 C3 Fe1 69.6(2) . . ?
C4 C3 Fe1 69.2(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 126.9 . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 Fe1 69.7(2) . . ?
C3 C4 Fe1 70.0(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 Fe1 69.8(2) . . ?
C1 C5 Fe1 69.18(19) . . ?
C4 C5 H5 126 . . ?
C1 C5 H5 126 . . ?
Fe1 C5 H5 126.7 . . ?
C10 C6 C7 107.9(3) . . ?
C10 C6 Fe1 69.5(2) . . ?
C7 C6 Fe1 69.8(2) . . ?
C10 C6 H6 126 . . ?
C7 C6 H6 126 . . ?
Fe1 C6 H6 126.3 . . ?
C8 C7 C6 107.8(4) . . ?
C8 C7 Fe1 69.3(2) . . ?
C6 C7 Fe1 69.9(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.3 . . ?
C9 C8 C7 108.0(4) . . ?
C9 C8 Fe1 69.8(2) . . ?
C7 C8 Fe1 70.2(2) . . ?
C9 C8 H8 126 . . ?
C7 C8 H8 126 . . ?
Fe1 C8 H8 125.5 . . ?
C10 C9 C8 108.1(4) . . ?
C10 C9 Fe1 69.9(2) . . ?
C8 C9 Fe1 69.7(2) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 126 . . ?
C9 C10 C6 108.1(3) . . ?
C9 C10 Fe1 69.7(2) . . ?
C6 C10 Fe1 70.2(2) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 125.7 . . ?
C12 C11 P1 118.3(2) . . ?
C12 C11 H11A 107.7 . . ?
P1 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
P1 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C13 C12 C11 113.1(3) . . ?
C13 C12 H12A 109 . . ?
C11 C12 H12A 109 . . ?
C13 C12 H12B 109 . . ?
C11 C12 H12B 109 . . ?
H12A C12 H12B 107.8 . . ?
N1 C13 C12 179.8(5) . . ?
O1 C14 W1 178.1(3) . . ?
O2 C15 W1 174.3(4) . . ?
O3 C16 W1 177.9(4) . . ?
O4 C17 W1 175.8(3) . . ?
O5 C18 W1 176.7(3) . . ?

# END of CIF

#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


